Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_water.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-42586.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= 42588. 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 11-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=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=-53,75=-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=-53,75=-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 -2.954 7.98544 6.67661 F -2.05924 10.78756 2.87714 F 2.31946 9.5757 -0.0935 O 1.10175 8.39392 4.37928 N 1.14795 11.13189 5.07081 N 2.16433 10.83215 5.92119 N 2.79271 12.45122 4.44769 N -0.47308 7.35025 6.48985 N 3.70951 4.2478 12.07598 C 3.11476 11.65526 5.50087 C 1.54891 12.08581 4.20045 C -0.08019 10.37547 5.11679 C -0.05295 9.16223 4.15191 C -1.33541 8.29295 4.36179 C -1.32294 7.07372 3.43975 C -1.45275 7.85849 5.79268 C -2.17914 7.30819 8.04709 C -0.85937 7.03461 7.77488 C 2.93437 4.72662 11.34426 C 0.11229 6.4501 8.70052 C -0.18656 6.28431 10.0615 C 0.73153 5.72075 10.92954 C 1.98598 5.30822 10.45346 C 2.29694 5.47513 9.09623 C 1.36986 6.03879 8.23535 C 0.03089 9.66053 2.71815 C 1.14651 9.36919 1.93192 C 1.23514 9.87071 0.64171 C 0.24488 10.66735 0.08549 C -0.87263 10.96541 0.85785 C -0.95862 10.46183 2.14554 H 4.08147 11.68422 5.98401 H 0.90337 12.47638 3.42412 H 1.02746 8.03368 5.27875 H -2.20554 8.91378 4.12494 H -2.72943 7.13268 8.96021 H -1.14626 6.61267 10.45015 H 0.49241 5.59917 11.98086 H 3.26699 5.15858 8.72732 H 1.60861 6.16222 7.18452 H 1.94454 8.76314 2.34169 H 0.35295 11.0427 -0.92554 H -1.67786 11.58369 0.47719 H -0.92019 11.03387 4.87997 H -0.19036 10.02865 6.14721 H -0.42745 6.47568 3.62255 H -2.20197 6.44677 3.60785 H -1.319 7.38354 2.39139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7468 estimate D2E/DX2 ! ! R2 R(1,17) 1.7139 estimate D2E/DX2 ! ! R3 R(2,31) 1.3611 estimate D2E/DX2 ! ! R4 R(3,28) 1.3429 estimate D2E/DX2 ! ! R5 R(4,13) 1.4055 estimate D2E/DX2 ! ! R6 R(4,34) 0.9718 estimate D2E/DX2 ! ! R7 R(5,6) 1.3587 estimate D2E/DX2 ! ! R8 R(5,11) 1.3521 estimate D2E/DX2 ! ! R9 R(5,12) 1.4431 estimate D2E/DX2 ! ! R10 R(6,10) 1.3257 estimate D2E/DX2 ! ! R11 R(7,10) 1.3588 estimate D2E/DX2 ! ! R12 R(7,11) 1.3197 estimate D2E/DX2 ! ! R13 R(8,16) 1.3054 estimate D2E/DX2 ! ! R14 R(8,18) 1.3785 estimate D2E/DX2 ! ! R15 R(9,19) 1.1686 estimate D2E/DX2 ! ! R16 R(10,32) 1.0811 estimate D2E/DX2 ! ! R17 R(11,33) 1.0826 estimate D2E/DX2 ! ! R18 R(12,13) 1.5504 estimate D2E/DX2 ! ! R19 R(12,44) 1.0932 estimate D2E/DX2 ! ! R20 R(12,45) 1.0928 estimate D2E/DX2 ! ! R21 R(13,14) 1.5635 estimate D2E/DX2 ! ! R22 R(13,26) 1.5202 estimate D2E/DX2 ! ! R23 R(14,15) 1.5287 estimate D2E/DX2 ! ! R24 R(14,16) 1.5 estimate D2E/DX2 ! ! R25 R(14,35) 1.0948 estimate D2E/DX2 ! ! R26 R(15,46) 1.0922 estimate D2E/DX2 ! ! R27 R(15,47) 1.0927 estimate D2E/DX2 ! ! R28 R(15,48) 1.0932 estimate D2E/DX2 ! ! R29 R(17,18) 1.375 estimate D2E/DX2 ! ! R30 R(17,36) 1.0805 estimate D2E/DX2 ! ! R31 R(18,20) 1.4638 estimate D2E/DX2 ! ! R32 R(19,23) 1.4252 estimate D2E/DX2 ! ! R33 R(20,21) 1.4032 estimate D2E/DX2 ! ! R34 R(20,25) 1.4025 estimate D2E/DX2 ! ! R35 R(21,22) 1.3835 estimate D2E/DX2 ! ! R36 R(21,37) 1.0862 estimate D2E/DX2 ! ! R37 R(22,23) 1.4037 estimate D2E/DX2 ! ! R38 R(22,38) 1.085 estimate D2E/DX2 ! ! R39 R(23,24) 1.4024 estimate D2E/DX2 ! ! R40 R(24,25) 1.385 estimate D2E/DX2 ! ! R41 R(24,39) 1.085 estimate D2E/DX2 ! ! R42 R(25,40) 1.0847 estimate D2E/DX2 ! ! R43 R(26,27) 1.3956 estimate D2E/DX2 ! ! R44 R(26,31) 1.3961 estimate D2E/DX2 ! ! R45 R(27,28) 1.3871 estimate D2E/DX2 ! ! R46 R(27,41) 1.0826 estimate D2E/DX2 ! ! R47 R(28,29) 1.3873 estimate D2E/DX2 ! ! R48 R(29,30) 1.3908 estimate D2E/DX2 ! ! R49 R(29,42) 1.0839 estimate D2E/DX2 ! ! R50 R(30,31) 1.3853 estimate D2E/DX2 ! ! R51 R(30,43) 1.0842 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2757 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8325 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6751 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.0692 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.9906 estimate D2E/DX2 ! ! A6 A(5,6,10) 101.5892 estimate D2E/DX2 ! ! A7 A(10,7,11) 101.9102 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.1296 estimate D2E/DX2 ! ! A9 A(6,10,7) 116.0724 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.0647 estimate D2E/DX2 ! ! A11 A(7,10,32) 122.8612 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.7464 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.6364 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.6155 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.0483 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.3492 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.3912 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.4852 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.8916 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.5381 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9705 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3811 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.6456 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.7025 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.3553 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.738 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.842 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.6871 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9144 estimate D2E/DX2 ! ! A30 A(15,14,16) 110.1822 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1637 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.9651 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.0261 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.9938 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6358 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.641 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.223 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2422 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7676 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.9315 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.2994 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7482 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.6447 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5961 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.077 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6649 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.2554 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2744 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.1706 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5548 estimate D2E/DX2 ! ! A51 A(20,21,22) 121.02 estimate D2E/DX2 ! ! A52 A(20,21,37) 119.9648 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0103 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.9974 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4879 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.5137 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1735 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3931 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4333 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.104 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.5095 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.3864 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8892 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0334 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0764 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.464 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4032 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0867 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.9748 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5302 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.489 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7774 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8824 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.3401 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.292 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.1115 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5964 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2213 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6002 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1784 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3415 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5687 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.085 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8824 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1476 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0551 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.5195 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.29 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.6017 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 64.5772 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -56.5987 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -176.9527 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.7072 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 175.3665 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.8801 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.5618 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -174.845 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 5.5969 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.118 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.0345 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.9993 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 82.3132 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.5342 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.5694 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.3437 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.2026 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1562 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6936 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.6115 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.8521 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.1978 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.7607 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.4327 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8772 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 52.051 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.6328 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -64.7367 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.2529 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.1653 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 57.4652 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.0042 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.5776 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.2081 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -57.6299 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 64.9424 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -177.1164 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -178.9651 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -56.3928 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 61.5484 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 60.2371 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -177.1906 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -59.2494 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.598 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.9438 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.274 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.1842 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.7223 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.8194 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.8342 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.1167 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6986 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.0309 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 55.2515 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 175.4363 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.5683 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.1493 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.0355 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 133.4131 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -47.0583 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -103.6311 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 75.8976 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.5029 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.9684 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.4679 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.8693 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 178.312 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.0894 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 171.2116 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -8.9622 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -9.4174 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 170.4088 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.4432 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.3658 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.3857 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.8053 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.535 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0959 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.2959 estimate D2E/DX2 ! ! D84 D(21,20,25,40) 179.9268 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.1845 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8294 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -179.0141 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.6308 estimate D2E/DX2 ! ! D89 D(21,22,23,19) -179.9699 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1117 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.3818 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.5366 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8818 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0445 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8738 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0066 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6336 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.919 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.292 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.5972 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.5184 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0075 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1081 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.6927 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.48 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.232 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0592 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9786 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0848 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8715 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0223 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9876 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1003 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0939 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7934 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0267 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.9376 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8589 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.0521 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.2365 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0499 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.6767 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.8632 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 -2.954004 7.985444 6.676614 2 9 0 -2.059239 10.787560 2.877136 3 9 0 2.319464 9.575697 -0.093496 4 8 0 1.101754 8.393924 4.379280 5 7 0 1.147949 11.131894 5.070808 6 7 0 2.164333 10.832154 5.921190 7 7 0 2.792707 12.451221 4.447688 8 7 0 -0.473075 7.350254 6.489852 9 7 0 3.709514 4.247798 12.075980 10 6 0 3.114762 11.655263 5.500873 11 6 0 1.548909 12.085806 4.200453 12 6 0 -0.080194 10.375473 5.116792 13 6 0 -0.052953 9.162230 4.151911 14 6 0 -1.335409 8.292948 4.361790 15 6 0 -1.322941 7.073723 3.439749 16 6 0 -1.452748 7.858486 5.792680 17 6 0 -2.179140 7.308187 8.047090 18 6 0 -0.859368 7.034612 7.774875 19 6 0 2.934370 4.726616 11.344256 20 6 0 0.112293 6.450095 8.700522 21 6 0 -0.186559 6.284309 10.061502 22 6 0 0.731530 5.720751 10.929537 23 6 0 1.985984 5.308220 10.453462 24 6 0 2.296939 5.475125 9.096227 25 6 0 1.369863 6.038788 8.235351 26 6 0 0.030886 9.660529 2.718150 27 6 0 1.146515 9.369188 1.931916 28 6 0 1.235140 9.870705 0.641706 29 6 0 0.244882 10.667348 0.085491 30 6 0 -0.872626 10.965413 0.857852 31 6 0 -0.958623 10.461832 2.145543 32 1 0 4.081466 11.684220 5.984009 33 1 0 0.903367 12.476379 3.424120 34 1 0 1.027458 8.033681 5.278748 35 1 0 -2.205545 8.913784 4.124942 36 1 0 -2.729430 7.132683 8.960205 37 1 0 -1.146264 6.612672 10.450146 38 1 0 0.492414 5.599166 11.980863 39 1 0 3.266991 5.158580 8.727324 40 1 0 1.608610 6.162220 7.184525 41 1 0 1.944538 8.763143 2.341688 42 1 0 0.352947 11.042695 -0.925544 43 1 0 -1.677855 11.583692 0.477190 44 1 0 -0.920191 11.033867 4.879969 45 1 0 -0.190364 10.028651 6.147211 46 1 0 -0.427451 6.475676 3.622546 47 1 0 -2.201968 6.446770 3.607845 48 1 0 -1.318997 7.383537 2.391392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805049 0.000000 3 F 8.727701 5.428288 0.000000 4 O 4.679078 4.240024 4.783841 0.000000 5 N 5.413389 3.900874 5.519441 2.824327 0.000000 6 N 5.905235 5.206420 6.146478 3.074333 1.358687 7 N 7.611568 5.364306 5.395827 4.396096 2.198666 8 N 2.567753 5.232849 7.489415 2.832640 4.352264 9 N 9.355513 12.675399 13.357204 9.123046 10.150115 10 C 7.188871 5.865764 6.021134 3.993307 2.080198 11 C 6.574235 4.056519 5.033130 3.723160 1.352122 12 C 4.050193 3.017034 5.791813 2.422284 1.443129 13 C 4.021821 2.879572 4.880860 1.405468 2.483166 14 C 2.841271 2.991858 5.903653 2.439317 3.837888 15 C 3.737499 3.827696 5.657809 2.916298 5.023386 16 C 1.746776 4.177045 7.198991 2.968143 4.242632 17 C 1.713854 6.232884 9.573306 5.039437 5.877798 18 C 2.549070 6.285870 8.858518 4.150156 5.303680 19 C 8.190225 11.548303 12.438403 8.081987 9.141938 20 C 3.981919 7.578983 9.590399 4.840520 6.013871 21 C 4.691490 8.683393 10.965280 6.196602 7.084280 22 C 6.066247 9.914742 11.785135 7.084404 7.986149 23 C 6.770199 10.187625 11.382482 6.870161 7.974362 24 C 6.303065 9.266895 10.063111 5.674279 7.037273 25 C 4.991488 7.938516 9.098415 4.526349 6.000276 26 C 5.233060 2.379937 3.626312 2.347424 2.991278 27 C 6.421928 3.630713 2.349627 2.634907 3.599969 28 C 7.584408 4.085426 1.342874 4.020962 4.605990 29 C 7.801819 3.621699 2.351091 4.933489 5.087703 30 C 6.860783 2.348870 3.609129 4.786563 4.675408 31 C 5.535761 1.361133 4.067479 3.675728 3.666579 32 H 7.978627 6.940095 6.669827 4.720157 3.121622 33 H 6.754741 3.453742 4.774192 4.197395 2.139870 34 H 4.220000 4.783230 5.736558 0.971770 3.107520 35 H 2.816565 2.255984 6.221660 3.357554 4.130447 36 H 2.447943 7.128184 10.650312 6.103571 6.793759 37 H 4.403632 8.695613 11.487348 6.714302 7.390809 38 H 6.760708 10.784628 12.842938 8.121948 8.876354 39 H 7.134238 9.709729 9.910378 5.836196 7.317167 40 H 4.939592 7.307564 8.070113 3.620332 5.420117 41 H 6.587269 4.518318 2.594404 2.235708 3.700491 42 H 8.836035 4.510445 2.590671 5.976442 6.049481 43 H 7.280714 2.557151 4.509577 5.755619 5.412081 44 H 4.081325 2.317205 6.112036 3.362774 2.079238 45 H 3.477451 3.842138 6.741723 2.732669 2.041291 46 H 4.241486 4.670194 5.564588 2.567253 5.124423 47 H 3.514316 4.404176 6.628232 3.911662 5.942440 48 H 4.625869 3.517283 4.921243 3.291294 5.226402 6 7 8 9 10 6 N 0.000000 7 N 2.277595 0.000000 8 N 4.404875 6.391841 0.000000 9 N 9.144549 11.239552 7.637022 0.000000 10 C 1.325704 1.358848 5.690673 9.922515 0.000000 11 C 2.216151 1.319730 5.635177 11.319298 2.080470 12 C 2.427656 3.606936 3.345385 10.017015 3.463109 13 C 3.291710 4.359212 2.987596 10.054783 4.250803 14 C 4.596465 5.860030 2.482124 10.065943 5.692688 15 C 5.696001 6.846312 3.178344 10.387297 6.703130 16 C 4.684281 6.397352 1.305415 8.897521 5.946664 17 C 5.983607 8.007856 2.310285 7.763645 7.307920 18 C 5.196176 7.331267 1.378454 6.865895 6.505014 19 C 8.202451 10.356266 6.485322 1.168561 9.065529 20 C 5.580143 7.828456 2.457642 5.402206 6.807815 21 C 6.584206 8.855605 3.738317 4.835792 7.781080 22 C 7.298144 9.568806 4.880282 3.514585 8.388601 23 C 7.147527 9.367101 5.091864 2.593765 8.129405 24 C 6.228660 8.397655 4.240551 3.518612 7.196493 25 C 5.381717 7.582227 2.857119 4.840666 6.485895 26 C 4.022905 4.290329 4.451638 11.419236 4.607906 27 C 4.369271 4.305576 5.241560 11.649019 4.673071 28 C 5.446167 4.854954 6.593291 12.980071 5.507189 29 C 6.145473 5.357460 7.248063 14.035175 6.207942 30 C 5.905783 5.341275 6.704360 13.855279 6.158961 31 C 4.913807 4.830116 5.365696 12.610286 5.410636 32 H 2.098895 2.146968 6.307375 9.620334 1.081099 33 H 3.244822 2.148937 6.129475 12.265345 3.142833 34 H 3.088150 4.829226 2.045836 8.229745 4.185933 35 H 5.099263 6.131896 3.322481 10.953463 6.141218 36 H 6.846212 8.896272 3.352778 7.713016 8.159368 37 H 7.019653 9.253845 4.084255 5.640438 8.251022 38 H 8.179188 10.439863 5.843773 3.490698 9.248962 39 H 6.424927 8.468934 4.878300 3.498406 7.255346 40 H 4.869613 6.960165 2.495477 5.657309 5.939419 41 H 4.140284 4.330883 5.004835 10.874738 4.440071 42 H 7.085423 6.066959 8.324934 15.049146 7.021517 43 H 6.705547 6.041803 7.451550 14.743508 6.943464 44 H 3.261766 3.997671 4.044829 10.920965 4.129467 45 H 2.498259 4.201897 2.714984 9.153011 3.739984 46 H 5.565969 6.837939 2.998068 9.671529 6.550077 47 H 6.606644 7.855288 3.480132 10.558902 7.679816 48 H 6.040366 6.842213 4.184981 11.353855 6.897444 11 12 13 14 15 11 C 0.000000 12 C 2.533553 0.000000 13 C 3.334009 1.550386 0.000000 14 C 4.767713 2.546076 1.563456 0.000000 15 C 5.826420 3.906206 2.545959 1.528668 0.000000 16 C 5.423593 2.945497 2.520178 1.499991 2.483745 17 C 7.177786 4.732913 4.809425 3.906798 4.692083 18 C 6.640094 4.339801 4.278193 3.668675 4.360017 19 C 10.349449 8.931881 8.962622 8.927741 9.279808 20 C 7.353620 5.318718 5.298381 4.931181 5.488583 21 C 8.427402 6.418652 6.574462 6.151520 6.764773 22 C 9.298527 7.490884 7.641689 7.350084 7.883420 23 C 9.231838 7.643703 7.662911 7.553060 7.953500 24 C 8.260100 6.745374 6.600227 6.599165 6.903245 25 C 7.271787 5.534881 5.334302 5.234903 5.596435 26 C 3.222357 2.505388 1.520198 2.537438 3.007510 27 C 3.562049 3.558210 2.531785 3.636279 3.693363 28 C 4.203547 4.691619 3.805609 4.789161 4.711256 29 C 4.543723 5.050233 4.346246 5.140217 5.159773 30 C 4.276926 4.372019 3.843717 4.431007 4.691932 31 C 3.625971 3.099583 2.556309 3.123744 3.645131 32 H 3.123490 4.447954 5.177880 6.593546 7.545698 33 H 1.082573 2.871644 3.525310 4.836573 5.843405 34 H 4.225441 2.595595 1.926311 2.547778 3.134934 35 H 4.915623 2.763588 2.167050 1.094838 2.152743 36 H 8.092765 5.683833 5.865346 4.943170 5.697115 37 H 8.733717 6.613610 6.882103 6.318796 7.027763 38 H 10.184668 8.381913 8.618894 8.285389 8.855533 39 H 8.451676 7.173253 6.927167 7.075608 7.259042 40 H 6.633033 4.987893 4.577947 4.601639 4.842332 41 H 3.827743 3.794779 2.725096 3.880715 3.838788 42 H 5.366027 6.094475 5.429683 6.194155 6.133280 43 H 4.952455 5.053535 4.691200 5.102586 5.407637 44 H 2.768533 1.093235 2.187509 2.820204 4.233105 45 H 3.323676 1.092788 2.179631 2.740715 4.164695 46 H 5.976080 4.190677 2.763702 2.161793 1.092235 47 H 6.798455 4.713126 3.505424 2.174335 1.092710 48 H 5.797320 4.232507 2.804647 2.170200 1.093185 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227098 1.375043 0.000000 19 C 7.737920 6.609372 5.697348 0.000000 20 C 3.590051 2.532580 1.463765 4.233654 0.000000 21 C 4.722723 3.012733 2.498858 3.716458 1.403233 22 C 5.977314 4.393228 3.769493 2.452101 2.425676 23 C 6.328635 5.209487 4.272152 1.425206 2.808451 24 C 5.536604 4.949352 3.760352 2.453613 2.424835 25 C 4.152719 3.773889 2.484587 3.719512 1.402512 26 C 3.860215 6.230195 5.767015 10.352943 6.789867 27 C 4.893249 7.259687 6.604088 10.646222 7.443436 28 C 6.148683 8.547720 7.956914 11.995566 8.826430 29 C 6.583590 8.974793 8.575708 13.010974 9.592787 30 C 5.860210 8.171134 7.955915 12.782037 9.103056 31 C 4.508124 6.801720 6.591287 11.518004 7.759423 32 H 6.730555 7.912089 7.016972 8.857558 7.108435 33 H 5.699675 7.588406 7.186733 11.265538 8.048746 34 H 2.538945 4.297945 3.284646 7.166825 3.879924 35 H 2.112275 4.238146 4.320358 9.801510 5.690173 36 H 3.491407 1.080463 2.216248 6.599355 2.934067 37 H 4.830939 2.706520 2.723494 4.583472 2.161384 38 H 6.868900 5.052972 4.645229 2.670161 3.410163 39 H 6.178800 5.894393 4.631792 2.673119 3.408937 40 H 3.766492 4.050223 2.683374 4.595863 2.149438 41 H 4.926388 7.188409 6.353678 9.915621 7.010141 42 H 7.650768 10.043215 9.655658 14.039394 10.668226 43 H 6.494788 8.708307 8.638302 13.652298 9.858075 44 H 3.346596 5.049386 4.937431 9.819677 6.055874 45 H 2.535532 3.868552 3.472913 8.055111 4.406479 46 H 2.769996 4.830950 4.211983 8.601503 5.106645 47 H 2.706987 4.522108 4.417270 9.444202 5.593851 48 H 3.436892 5.721227 5.414323 10.261780 6.536438 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413778 1.403739 0.000000 24 C 2.784654 2.423193 1.402368 0.000000 25 C 2.411961 2.786980 2.415233 1.385025 0.000000 26 C 8.085231 9.134529 9.088457 7.958170 6.734194 27 C 8.796802 9.718050 9.476968 8.234959 7.132653 28 C 10.179195 11.104738 10.846686 9.587881 8.506773 29 C 10.904952 11.928914 11.800276 10.600164 9.439776 30 C 10.348459 11.468157 11.500053 10.395202 9.150294 31 C 8.983885 10.123883 10.210384 9.153029 7.878510 32 H 8.000064 8.440573 8.063525 7.171004 6.655241 33 H 9.142456 10.099471 10.097832 9.117697 8.050350 34 H 5.235349 6.112989 5.926599 4.767697 3.583063 35 H 6.799499 8.069968 8.403521 7.537268 6.159919 36 H 2.898066 4.224934 5.271965 5.294373 4.304210 37 H 1.086232 2.133413 3.393020 3.870757 3.400817 38 H 2.148109 1.085010 2.156004 3.404823 3.871956 39 H 3.869665 3.405046 2.154744 1.085030 2.148464 40 H 3.393307 3.871599 3.399658 2.144878 1.084652 41 H 8.383419 9.191229 8.816977 7.520575 6.518253 42 H 11.985345 13.000360 12.846509 11.628105 10.487860 43 H 11.052894 12.224188 12.342255 11.287222 10.011174 44 H 7.067164 8.219164 8.502512 7.682862 6.438459 45 H 5.416806 6.502194 6.750019 5.968079 4.765883 46 H 6.446302 7.436751 7.338190 6.195530 4.969827 47 H 6.762984 7.920839 8.105412 7.162862 5.859884 48 H 7.830792 8.936970 8.956942 7.853142 6.571923 26 27 28 29 30 26 C 0.000000 27 C 1.395590 0.000000 28 C 2.409569 1.387089 0.000000 29 C 2.826725 2.430524 1.387309 0.000000 30 C 2.445356 2.788992 2.384907 1.390758 0.000000 31 C 1.396099 2.381410 2.724620 2.394676 1.385329 32 H 5.582863 5.512964 6.319067 7.109565 7.164998 33 H 3.031275 3.455493 3.826413 3.853912 3.467405 34 H 3.193188 3.605418 4.991988 5.875249 5.634687 35 H 2.745599 4.031509 4.988682 5.039518 4.081633 36 H 7.278228 8.331972 9.613116 10.005046 9.153451 37 H 8.393979 9.242048 10.606194 11.216138 10.537236 38 H 10.124501 10.752779 12.139776 12.932425 12.425028 39 H 8.176191 8.270623 9.576521 10.684613 10.619997 40 H 5.888623 6.171554 7.529995 8.517759 8.321898 41 H 2.146879 1.082610 2.149390 3.406648 3.871456 42 H 3.910321 3.405210 2.146648 1.083861 2.165295 43 H 3.411782 3.872638 3.383331 2.165648 1.084235 44 H 2.732044 3.966541 4.895025 4.947600 4.022981 45 H 3.455854 4.471113 5.689252 6.110796 5.414824 46 H 3.342349 3.702433 4.814129 5.525659 5.291451 47 H 4.013158 4.749906 5.686389 6.017253 5.454149 48 H 2.667142 3.198856 3.971275 4.306543 3.921840 31 32 33 34 35 31 C 0.000000 32 H 6.452174 0.000000 33 H 3.026577 4.157025 0.000000 34 H 4.433668 4.811527 4.815871 0.000000 35 H 2.805225 7.117440 4.780018 3.543749 0.000000 36 H 7.788364 8.715649 8.508851 5.336584 5.179435 37 H 9.155199 8.543778 9.378118 5.786855 6.813619 38 H 11.067274 9.266684 10.985572 7.150628 8.943219 39 H 9.449875 7.125526 9.341353 5.017409 8.076641 40 H 7.104132 6.168366 7.382860 2.733512 5.610698 41 H 3.369326 5.134750 4.005473 3.162194 4.519500 42 H 3.389571 7.877521 4.612807 6.928374 6.048599 43 H 2.135244 7.968999 4.017959 6.555628 4.551149 44 H 2.793884 5.163181 2.743301 3.599094 2.591708 45 H 4.097708 4.584329 3.821367 2.493436 3.064874 46 H 4.284054 7.282566 6.149706 2.699471 3.059149 47 H 4.450276 8.518132 6.784766 3.967291 2.520627 48 H 3.109053 7.782530 5.651767 3.776952 2.476453 36 37 38 39 40 36 H 0.000000 37 H 2.235341 0.000000 38 H 4.675075 2.460804 0.000000 39 H 6.317308 4.955736 4.298594 0.000000 40 H 4.786797 4.296105 4.956590 2.477448 0.000000 41 H 8.264935 8.940060 10.248566 7.451047 5.507333 42 H 11.068752 12.299555 14.008098 11.674430 9.548243 43 H 9.637367 11.155872 13.147590 11.567121 9.229385 44 H 5.927977 7.115121 9.052852 8.176407 5.953046 45 H 4.769321 5.576550 7.356495 6.505988 4.388806 46 H 5.849903 6.866701 8.454341 6.437577 4.114790 47 H 5.421849 6.925252 8.836603 7.601185 5.233939 48 H 6.723210 8.097381 9.920844 8.131774 5.747749 41 42 43 44 45 41 H 0.000000 42 H 4.290026 0.000000 43 H 4.955157 2.526756 0.000000 44 H 4.450363 5.943479 4.501203 0.000000 45 H 4.543272 7.165706 6.064645 1.774545 0.000000 46 H 3.535454 6.492442 6.127691 4.754052 4.365063 47 H 4.915511 6.942747 6.038515 4.929778 4.829576 48 H 3.543507 5.214106 4.629714 4.435873 4.730393 46 47 48 46 H 0.000000 47 H 1.774813 0.000000 48 H 1.770538 1.771138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375730 0.0722916 0.0647902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1932003684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3604 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2340 1310. Error on total polarization charges = 0.01030 SCF Done: E(RM06L) = -1795.28923450 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58857 -24.54231 -24.53349 -18.99401 -14.28299 Alpha occ. eigenvalues -- -14.21845 -14.21032 -14.19791 -14.18809 -10.15759 Alpha occ. eigenvalues -- -10.15466 -10.15246 -10.14450 -10.13046 -10.11916 Alpha occ. eigenvalues -- -10.11708 -10.11441 -10.11407 -10.10983 -10.10648 Alpha occ. eigenvalues -- -10.10176 -10.09751 -10.09433 -10.09331 -10.09288 Alpha occ. eigenvalues -- -10.08641 -10.08574 -10.08355 -10.08330 -10.07996 Alpha occ. eigenvalues -- -10.06358 -7.94264 -5.85409 -5.84993 -5.84606 Alpha occ. eigenvalues -- -1.21218 -1.20860 -1.04703 -1.01670 -0.94860 Alpha occ. eigenvalues -- -0.87824 -0.87397 -0.84632 -0.84531 -0.81399 Alpha occ. eigenvalues -- -0.79485 -0.78091 -0.76979 -0.74647 -0.73523 Alpha occ. eigenvalues -- -0.72629 -0.70872 -0.69989 -0.64351 -0.63168 Alpha occ. eigenvalues -- -0.61323 -0.59960 -0.59556 -0.58999 -0.57384 Alpha occ. eigenvalues -- -0.56270 -0.55847 -0.52989 -0.52661 -0.50957 Alpha occ. eigenvalues -- -0.50493 -0.50211 -0.48939 -0.47991 -0.46816 Alpha occ. eigenvalues -- -0.45730 -0.44754 -0.43969 -0.43700 -0.42981 Alpha occ. eigenvalues -- -0.42711 -0.42240 -0.41657 -0.41108 -0.40715 Alpha occ. eigenvalues -- -0.40290 -0.40084 -0.39644 -0.39243 -0.39074 Alpha occ. eigenvalues -- -0.38220 -0.37807 -0.37541 -0.36862 -0.35388 Alpha occ. eigenvalues -- -0.35128 -0.34866 -0.34409 -0.33816 -0.33468 Alpha occ. eigenvalues -- -0.33043 -0.32853 -0.32598 -0.31463 -0.31176 Alpha occ. eigenvalues -- -0.30817 -0.30475 -0.28346 -0.27594 -0.26818 Alpha occ. eigenvalues -- -0.26504 -0.25718 -0.25343 -0.25323 -0.24687 Alpha occ. eigenvalues -- -0.23845 -0.22245 -0.21505 Alpha virt. eigenvalues -- -0.09032 -0.06110 -0.04815 -0.04300 -0.02894 Alpha virt. eigenvalues -- -0.02322 -0.01127 0.00048 0.00180 0.01946 Alpha virt. eigenvalues -- 0.05902 0.06808 0.07303 0.08376 0.08952 Alpha virt. eigenvalues -- 0.09955 0.10157 0.11433 0.11560 0.11744 Alpha virt. eigenvalues -- 0.12662 0.12857 0.13202 0.14014 0.14625 Alpha virt. eigenvalues -- 0.14838 0.15055 0.15493 0.16009 0.16291 Alpha virt. eigenvalues -- 0.17097 0.17266 0.17641 0.18569 0.19527 Alpha virt. eigenvalues -- 0.20290 0.20576 0.20904 0.21570 0.21904 Alpha virt. eigenvalues -- 0.22844 0.23804 0.24487 0.24761 0.25656 Alpha virt. eigenvalues -- 0.26802 0.28345 0.28623 0.28886 0.29977 Alpha virt. eigenvalues -- 0.31295 0.31454 0.32449 0.33440 0.34671 Alpha virt. eigenvalues -- 0.36277 0.37046 0.38092 0.38200 0.38975 Alpha virt. eigenvalues -- 0.40213 0.41939 0.43541 0.44908 0.46818 Alpha virt. eigenvalues -- 0.47326 0.48098 0.49058 0.49508 0.50083 Alpha virt. eigenvalues -- 0.50519 0.51541 0.52013 0.52099 0.52750 Alpha virt. eigenvalues -- 0.53564 0.53686 0.53913 0.54564 0.54970 Alpha virt. eigenvalues -- 0.55437 0.55833 0.56116 0.56758 0.57095 Alpha virt. eigenvalues -- 0.57125 0.57448 0.57777 0.58519 0.58599 Alpha virt. eigenvalues -- 0.58673 0.59396 0.59983 0.60375 0.60865 Alpha virt. eigenvalues -- 0.61881 0.62029 0.62796 0.63876 0.63992 Alpha virt. eigenvalues -- 0.64208 0.64753 0.64912 0.65401 0.67243 Alpha virt. eigenvalues -- 0.68601 0.68705 0.69548 0.70326 0.71277 Alpha virt. eigenvalues -- 0.71472 0.72104 0.72738 0.73756 0.74519 Alpha virt. eigenvalues -- 0.75367 0.75684 0.76076 0.76363 0.77007 Alpha virt. eigenvalues -- 0.77530 0.77840 0.78368 0.78733 0.79557 Alpha virt. eigenvalues -- 0.79991 0.80193 0.80291 0.80946 0.81772 Alpha virt. eigenvalues -- 0.81861 0.82681 0.83099 0.83968 0.84451 Alpha virt. eigenvalues -- 0.84675 0.85268 0.85855 0.86352 0.86634 Alpha virt. eigenvalues -- 0.87040 0.87378 0.88096 0.88374 0.89517 Alpha virt. eigenvalues -- 0.90447 0.91173 0.91959 0.92511 0.92936 Alpha virt. eigenvalues -- 0.94275 0.94443 0.95187 0.97002 0.97018 Alpha virt. eigenvalues -- 0.98732 0.99107 1.00619 1.00909 1.01406 Alpha virt. eigenvalues -- 1.03582 1.04079 1.05372 1.07309 1.08838 Alpha virt. eigenvalues -- 1.09015 1.10253 1.10512 1.10929 1.12778 Alpha virt. eigenvalues -- 1.13437 1.13929 1.15633 1.16169 1.16726 Alpha virt. eigenvalues -- 1.17528 1.18967 1.19418 1.20163 1.20315 Alpha virt. eigenvalues -- 1.21079 1.22585 1.23439 1.25717 1.26000 Alpha virt. eigenvalues -- 1.26907 1.27204 1.27850 1.28389 1.29352 Alpha virt. eigenvalues -- 1.30193 1.31595 1.32539 1.33055 1.33292 Alpha virt. eigenvalues -- 1.33603 1.33797 1.34213 1.34400 1.35394 Alpha virt. eigenvalues -- 1.36127 1.37120 1.38341 1.38873 1.39783 Alpha virt. eigenvalues -- 1.41043 1.42313 1.43036 1.44126 1.44910 Alpha virt. eigenvalues -- 1.46083 1.46424 1.47384 1.48452 1.48894 Alpha virt. eigenvalues -- 1.49970 1.51212 1.51736 1.53583 1.53965 Alpha virt. eigenvalues -- 1.54905 1.56258 1.58722 1.61158 1.61331 Alpha virt. eigenvalues -- 1.61807 1.64413 1.65707 1.67495 1.67696 Alpha virt. eigenvalues -- 1.68999 1.72587 1.72856 1.73564 1.74003 Alpha virt. eigenvalues -- 1.75321 1.75775 1.76683 1.77402 1.78308 Alpha virt. eigenvalues -- 1.78610 1.79330 1.80113 1.80881 1.81194 Alpha virt. eigenvalues -- 1.81993 1.82326 1.83149 1.84621 1.85039 Alpha virt. eigenvalues -- 1.85828 1.86401 1.86665 1.88231 1.88483 Alpha virt. eigenvalues -- 1.89319 1.90312 1.90960 1.91462 1.91833 Alpha virt. eigenvalues -- 1.92131 1.92214 1.92597 1.93103 1.93847 Alpha virt. eigenvalues -- 1.94596 1.96040 1.96286 1.96580 1.97553 Alpha virt. eigenvalues -- 1.98116 1.99695 2.01189 2.01214 2.02954 Alpha virt. eigenvalues -- 2.03702 2.04511 2.04979 2.06103 2.06592 Alpha virt. eigenvalues -- 2.07366 2.08014 2.08675 2.09063 2.10817 Alpha virt. eigenvalues -- 2.10893 2.11918 2.13048 2.14655 2.15126 Alpha virt. eigenvalues -- 2.16066 2.17365 2.20605 2.21638 2.22634 Alpha virt. eigenvalues -- 2.23082 2.24605 2.24743 2.26462 2.26748 Alpha virt. eigenvalues -- 2.27203 2.27741 2.28881 2.29979 2.30205 Alpha virt. eigenvalues -- 2.30820 2.32299 2.32957 2.33529 2.34114 Alpha virt. eigenvalues -- 2.36008 2.36139 2.36539 2.37102 2.37748 Alpha virt. eigenvalues -- 2.39708 2.40246 2.40999 2.41650 2.41796 Alpha virt. eigenvalues -- 2.42625 2.44325 2.45074 2.46596 2.47375 Alpha virt. eigenvalues -- 2.48169 2.49261 2.49949 2.50456 2.51167 Alpha virt. eigenvalues -- 2.52552 2.53368 2.53647 2.55398 2.56158 Alpha virt. eigenvalues -- 2.57631 2.58303 2.58871 2.59689 2.61117 Alpha virt. eigenvalues -- 2.61370 2.62030 2.63022 2.63955 2.64385 Alpha virt. eigenvalues -- 2.65351 2.66384 2.66949 2.67296 2.68110 Alpha virt. eigenvalues -- 2.69169 2.71151 2.71469 2.72823 2.73274 Alpha virt. eigenvalues -- 2.74890 2.76823 2.78001 2.78578 2.78893 Alpha virt. eigenvalues -- 2.80235 2.81758 2.82898 2.84734 2.85272 Alpha virt. eigenvalues -- 2.86085 2.86115 2.87711 2.90123 2.92126 Alpha virt. eigenvalues -- 2.93151 2.94492 2.96368 2.96902 2.98350 Alpha virt. eigenvalues -- 3.00084 3.01335 3.06375 3.08531 3.10329 Alpha virt. eigenvalues -- 3.10813 3.11423 3.12519 3.13367 3.17182 Alpha virt. eigenvalues -- 3.18299 3.22236 3.22606 3.24941 3.26757 Alpha virt. eigenvalues -- 3.30695 3.31124 3.31483 3.34544 3.38632 Alpha virt. eigenvalues -- 3.40956 3.42900 3.44195 3.46537 3.49450 Alpha virt. eigenvalues -- 3.50000 3.51342 3.51819 3.52417 3.54453 Alpha virt. eigenvalues -- 3.57351 3.58333 3.65925 3.81268 3.86290 Alpha virt. eigenvalues -- 3.86338 4.02658 4.11962 4.14062 4.14319 Alpha virt. eigenvalues -- 4.17535 4.18622 4.21415 4.23004 4.23228 Alpha virt. eigenvalues -- 4.26729 4.30509 4.33287 4.35021 4.39184 Alpha virt. eigenvalues -- 4.40997 4.46318 4.48671 4.51200 4.52316 Alpha virt. eigenvalues -- 4.53411 4.55743 4.61805 4.72628 4.73304 Alpha virt. eigenvalues -- 4.76889 4.84434 4.95221 5.00309 5.35384 Alpha virt. eigenvalues -- 5.78237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326033 -0.000065 0.000000 -0.000361 -0.000022 -0.000002 2 F -0.000065 9.154288 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.144575 0.000000 -0.000000 -0.000000 4 O -0.000361 0.000018 0.000000 8.280430 -0.002243 0.002639 5 N -0.000022 -0.000069 -0.000000 -0.002243 6.740559 0.275249 6 N -0.000002 -0.000001 -0.000000 0.002639 0.275249 6.829238 7 N -0.000000 -0.000000 0.000000 -0.000071 -0.082472 -0.068821 8 N -0.077877 -0.000000 0.000000 -0.012035 -0.000014 -0.000029 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000346 -0.121168 0.460213 11 C -0.000000 0.000020 -0.000001 0.000872 0.374946 -0.105392 12 C 0.000759 -0.005356 0.000000 -0.056007 0.233429 -0.050272 13 C 0.001846 0.001142 -0.000034 0.217255 -0.052871 -0.001795 14 C -0.060007 -0.006932 0.000000 -0.049691 0.003729 -0.000007 15 C 0.001057 -0.000075 -0.000000 -0.004938 -0.000089 0.000000 16 C 0.292161 0.000245 -0.000000 -0.007412 0.000006 -0.000037 17 C 0.307141 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086296 0.000000 -0.000000 0.000403 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002398 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000247 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000049 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000233 -0.055497 0.003246 -0.050300 -0.003194 0.000033 27 C 0.000003 0.003009 -0.033406 -0.007683 0.000312 0.000043 28 C 0.000000 -0.000076 0.256223 0.000550 -0.000020 0.000001 29 C 0.000000 0.002991 -0.038935 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040080 0.003180 -0.000070 0.000003 0.000001 31 C -0.000013 0.251986 0.000135 0.002235 -0.000766 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005012 -0.046379 33 H -0.000000 -0.000039 -0.000001 0.000027 -0.042992 0.002947 34 H 0.000743 0.000002 0.000000 0.281685 -0.000789 0.002691 35 H -0.004975 0.014090 -0.000000 0.003377 -0.000034 -0.000002 36 H -0.028838 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000028 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000018 -0.000000 -0.000000 0.000126 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000754 0.012187 -0.000057 0.000019 42 H -0.000000 -0.000020 -0.000907 0.000000 0.000000 0.000000 43 H 0.000000 -0.000168 -0.000019 0.000000 0.000000 0.000000 44 H 0.000133 0.012165 -0.000000 0.003195 -0.032655 0.002743 45 H -0.001819 0.000135 -0.000000 -0.002376 -0.034147 0.003787 46 H 0.000109 -0.000006 0.000000 0.011168 -0.000002 -0.000000 47 H 0.001222 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000218 0.000076 -0.000000 0.000064 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077877 -0.000000 -0.000000 -0.000000 0.000759 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005356 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000071 -0.012035 0.000000 0.000346 0.000872 -0.056007 5 N -0.082472 -0.000014 -0.000000 -0.121168 0.374946 0.233429 6 N -0.068821 -0.000029 -0.000000 0.460213 -0.105392 -0.050272 7 N 6.789960 0.000000 0.000000 0.447859 0.502906 0.005948 8 N 0.000000 7.001138 -0.000000 0.000000 -0.000003 -0.005056 9 N 0.000000 -0.000000 6.741152 -0.000000 -0.000000 0.000000 10 C 0.447859 0.000000 -0.000000 4.737717 -0.130349 0.008783 11 C 0.502906 -0.000003 -0.000000 -0.130349 4.729965 -0.035237 12 C 0.005948 -0.005056 0.000000 0.008783 -0.035237 5.068617 13 C 0.000045 -0.001695 -0.000000 0.000240 -0.004384 0.331339 14 C -0.000000 -0.061195 0.000000 0.000006 0.000119 -0.071255 15 C 0.000000 -0.003480 -0.000000 -0.000000 -0.000001 0.004880 16 C -0.000000 0.399761 0.000000 0.000001 -0.000010 -0.006654 17 C 0.000000 -0.110511 -0.000000 0.000000 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0.000003 0.000067 0.000300 0.004822 -0.003275 -0.003795 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004037 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.492697 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.525818 -0.021521 -0.000013 -0.000001 -0.000003 45 H -0.000000 -0.021521 0.532268 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000003 0.552486 -0.027110 -0.027172 47 H 0.000000 -0.000001 -0.000003 -0.027110 0.548361 -0.026075 48 H -0.000001 -0.000003 -0.000003 -0.027172 -0.026075 0.556800 Mulliken charges: 1 1 S 0.326814 2 F -0.331763 3 F -0.333302 4 O -0.623521 5 N -0.259658 6 N -0.306848 7 N -0.527429 8 N -0.541775 9 N -0.533530 10 C 0.186022 11 C 0.262786 12 C -0.113999 13 C 0.311258 14 C -0.141019 15 C -0.373047 16 C 0.071087 17 C -0.414316 18 C 0.304813 19 C 0.274220 20 C 0.072137 21 C -0.164367 22 C -0.138091 23 C 0.057070 24 C -0.134091 25 C -0.150263 26 C -0.049099 27 C -0.216252 28 C 0.420445 29 C -0.216488 30 C -0.205716 31 C 0.368540 32 H 0.169761 33 H 0.186132 34 H 0.360491 35 H 0.152599 36 H 0.214101 37 H 0.161482 38 H 0.185816 39 H 0.184626 40 H 0.165633 41 H 0.186081 42 H 0.185461 43 H 0.189499 44 H 0.176782 45 H 0.167715 46 H 0.144989 47 H 0.147505 48 H 0.140708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326814 2 F -0.331763 3 F -0.333302 4 O -0.263029 5 N -0.259658 6 N -0.306848 7 N -0.527429 8 N -0.541775 9 N -0.533530 10 C 0.355782 11 C 0.448918 12 C 0.230498 13 C 0.311258 14 C 0.011580 15 C 0.060155 16 C 0.071087 17 C -0.200215 18 C 0.304813 19 C 0.274220 20 C 0.072137 21 C -0.002885 22 C 0.047725 23 C 0.057070 24 C 0.050534 25 C 0.015370 26 C -0.049099 27 C -0.030170 28 C 0.420445 29 C -0.031027 30 C -0.016217 31 C 0.368540 Electronic spatial extent (au): = 99961.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9414 Y= 1.2427 Z= -3.3719 Tot= 11.5164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6748 YY= -183.2297 ZZ= -237.4974 XY= -88.1244 XZ= -84.3240 YZ= -4.8601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7925 YY= 23.2376 ZZ= -31.0301 XY= -88.1244 XZ= -84.3240 YZ= -4.8601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.2627 YYY= -4888.6141 ZZZ= -3980.3884 XYY= -911.3906 XXY= -1656.5379 XXZ= -1198.7491 XZZ= -960.4828 YZZ= -1567.0588 YYZ= -1140.3747 XYZ= -512.6355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4036.6230 YYYY= -90160.3982 ZZZZ= -60171.0382 XXXY= -2120.8003 XXXZ= -2708.4559 YYYX= -10697.0672 YYYZ= -26025.5865 ZZZX= -12166.0131 ZZZY= -24210.6398 XXYY= -15897.0101 XXZZ= -10795.7852 YYZZ= -21406.7283 XXYZ= -8322.0837 YYXZ= -4483.4840 ZZXY= -5087.5181 N-N= 3.125193200368D+03 E-N=-1.045263754446D+04 KE= 1.783702282870D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001066008 -0.000638964 0.000725633 2 9 0.001500926 -0.000485992 -0.000727312 3 9 0.003185847 -0.000857058 -0.001769873 4 8 0.003332238 -0.000003377 0.000718982 5 7 0.000971291 0.001729931 -0.002036299 6 7 0.000767930 0.001637156 -0.001414252 7 7 0.002700309 0.000098408 0.000978672 8 7 0.002085614 -0.000053620 -0.000820004 9 7 0.001186791 -0.000634712 0.001028937 10 6 0.002925520 -0.000066225 0.001841667 11 6 -0.005448711 -0.002506814 -0.000135659 12 6 -0.002888055 -0.000780961 -0.000025992 13 6 -0.002258604 0.000629548 -0.000946975 14 6 -0.000098049 0.000516399 0.000093987 15 6 0.000097595 0.000209358 -0.000189131 16 6 -0.001753942 0.000460319 0.000507684 17 6 -0.000309463 0.000058928 -0.000093849 18 6 -0.000471094 0.000301881 -0.000043321 19 6 -0.002037836 0.001177837 -0.001949189 20 6 -0.000496040 0.000135857 -0.000369923 21 6 -0.001013272 0.000334721 0.001022644 22 6 -0.000452168 -0.000110982 0.001494764 23 6 0.000020227 -0.000044196 0.000126667 24 6 0.001690956 -0.000411266 -0.000932628 25 6 0.000642434 -0.000125292 -0.000218382 26 6 -0.000233118 0.000219052 0.000566035 27 6 0.000604277 0.000266757 -0.000445406 28 6 -0.003873569 0.000974912 0.002241364 29 6 0.000496399 -0.000100374 -0.000351578 30 6 -0.000218515 0.000055735 -0.000010176 31 6 -0.001113544 0.000392836 0.000407377 32 1 0.000335866 0.000022740 0.000203291 33 1 -0.000126224 -0.000049265 0.000531288 34 1 -0.001444162 -0.001421339 0.000682453 35 1 0.000474091 -0.000438414 0.000126377 36 1 -0.000304221 0.000221849 -0.000036063 37 1 0.000451421 -0.000413260 0.000083849 38 1 -0.000495665 0.000226453 -0.000241463 39 1 -0.000157713 0.000080938 -0.000434617 40 1 0.000407238 -0.000226282 0.000121824 41 1 -0.000006973 -0.000225871 -0.000428641 42 1 -0.000358863 0.000114807 0.000021717 43 1 0.000308606 -0.000062373 -0.000162032 44 1 0.000679009 -0.000362582 0.000568770 45 1 -0.000398401 0.000219952 -0.000374519 46 1 -0.000000672 -0.000415981 0.000084841 47 1 0.000243510 0.000384269 0.000032446 48 1 -0.000215229 -0.000035443 -0.000053986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448711 RMS 0.001116982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004580722 RMS 0.000697729 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 0.00387 0.00499 0.00766 Eigenvalues --- 0.01121 0.01245 0.01264 0.01465 0.01619 Eigenvalues --- 0.01679 0.01702 0.01755 0.01755 0.01804 Eigenvalues --- 0.01971 0.02048 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02158 0.02174 0.02175 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02218 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02320 Eigenvalues --- 0.02425 0.02474 0.02512 0.04030 0.04274 Eigenvalues --- 0.04724 0.04984 0.05383 0.05571 0.05667 Eigenvalues --- 0.05815 0.05942 0.07327 0.09492 0.12809 Eigenvalues --- 0.15997 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16266 Eigenvalues --- 0.16627 0.17356 0.17936 0.22000 0.22001 Eigenvalues --- 0.22380 0.22962 0.23131 0.23499 0.23678 Eigenvalues --- 0.23944 0.24000 0.24598 0.24867 0.24974 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26538 0.27618 0.29547 Eigenvalues --- 0.30219 0.30348 0.32378 0.33517 0.34259 Eigenvalues --- 0.34441 0.34447 0.34492 0.34501 0.34556 Eigenvalues --- 0.35252 0.35393 0.35396 0.35438 0.35487 Eigenvalues --- 0.35532 0.35681 0.35685 0.35862 0.35938 Eigenvalues --- 0.36497 0.39159 0.41444 0.41686 0.42253 Eigenvalues --- 0.42786 0.43089 0.44726 0.45107 0.45160 Eigenvalues --- 0.46464 0.46651 0.46692 0.46920 0.47146 Eigenvalues --- 0.47660 0.48009 0.48343 0.48493 0.50717 Eigenvalues --- 0.52719 0.53017 0.53549 0.56566 0.57528 Eigenvalues --- 0.61021 0.62975 1.22351 RFO step: Lambda=-7.43404055D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06104005 RMS(Int)= 0.00074104 Iteration 2 RMS(Cart)= 0.00124621 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00049 0.00000 -0.00162 -0.00162 3.29931 R2 3.23871 -0.00104 0.00000 -0.00316 -0.00317 3.23555 R3 2.57217 -0.00172 0.00000 -0.00326 -0.00326 2.56891 R4 2.53766 0.00373 0.00000 0.00659 0.00659 2.54425 R5 2.65595 0.00256 0.00000 0.00571 0.00571 2.66166 R6 1.83638 0.00127 0.00000 0.00239 0.00239 1.83877 R7 2.56755 0.00172 0.00000 0.00290 0.00290 2.57045 R8 2.55514 -0.00275 0.00000 -0.00524 -0.00525 2.54990 R9 2.72712 0.00228 0.00000 0.00580 0.00580 2.73292 R10 2.50522 0.00018 0.00000 0.00034 0.00034 2.50556 R11 2.56785 0.00030 0.00000 0.00089 0.00090 2.56875 R12 2.49393 0.00458 0.00000 0.00753 0.00753 2.50146 R13 2.46688 0.00067 0.00000 0.00108 0.00108 2.46796 R14 2.60490 0.00052 0.00000 0.00114 0.00114 2.60604 R15 2.20826 0.00169 0.00000 0.00138 0.00138 2.20964 R16 2.04298 0.00039 0.00000 0.00109 0.00109 2.04408 R17 2.04577 -0.00032 0.00000 -0.00091 -0.00091 2.04486 R18 2.92980 0.00002 0.00000 0.00007 0.00007 2.92987 R19 2.06591 -0.00086 0.00000 -0.00250 -0.00250 2.06341 R20 2.06507 -0.00038 0.00000 -0.00111 -0.00111 2.06396 R21 2.95450 -0.00077 0.00000 -0.00288 -0.00288 2.95162 R22 2.87276 0.00073 0.00000 0.00241 0.00241 2.87517 R23 2.88876 -0.00004 0.00000 -0.00015 -0.00015 2.88862 R24 2.83457 -0.00011 0.00000 -0.00035 -0.00035 2.83422 R25 2.06894 -0.00065 0.00000 -0.00190 -0.00190 2.06705 R26 2.06403 0.00024 0.00000 0.00069 0.00069 2.06472 R27 2.06492 -0.00041 0.00000 -0.00118 -0.00118 2.06374 R28 2.06582 0.00004 0.00000 0.00011 0.00011 2.06593 R29 2.59845 0.00017 0.00000 0.00032 0.00032 2.59878 R30 2.04178 0.00009 0.00000 0.00025 0.00025 2.04203 R31 2.76611 -0.00034 0.00000 -0.00092 -0.00092 2.76520 R32 2.69325 -0.00136 0.00000 -0.00327 -0.00327 2.68998 R33 2.65173 0.00106 0.00000 0.00234 0.00234 2.65406 R34 2.65036 0.00129 0.00000 0.00283 0.00283 2.65319 R35 2.61437 -0.00036 0.00000 -0.00074 -0.00074 2.61362 R36 2.05268 -0.00049 0.00000 -0.00139 -0.00139 2.05129 R37 2.65268 0.00109 0.00000 0.00242 0.00242 2.65510 R38 2.05037 -0.00015 0.00000 -0.00042 -0.00042 2.04995 R39 2.65009 0.00092 0.00000 0.00203 0.00203 2.65212 R40 2.61732 -0.00048 0.00000 -0.00100 -0.00100 2.61631 R41 2.05041 -0.00002 0.00000 -0.00005 -0.00005 2.05036 R42 2.04970 -0.00006 0.00000 -0.00016 -0.00016 2.04954 R43 2.63728 0.00065 0.00000 0.00143 0.00143 2.63871 R44 2.63825 0.00008 0.00000 0.00022 0.00022 2.63847 R45 2.62122 -0.00017 0.00000 -0.00037 -0.00037 2.62085 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00024 0.00000 -0.00054 -0.00054 2.62109 R48 2.62815 -0.00023 0.00000 -0.00052 -0.00053 2.62763 R49 2.04820 -0.00002 0.00000 -0.00005 -0.00005 2.04816 R50 2.61789 0.00022 0.00000 0.00046 0.00046 2.61835 R51 2.04891 -0.00021 0.00000 -0.00059 -0.00059 2.04832 A1 1.55816 0.00033 0.00000 0.00086 0.00086 1.55901 A2 1.86458 -0.00128 0.00000 -0.00796 -0.00796 1.85662 A3 1.91419 -0.00060 0.00000 -0.00312 -0.00313 1.91107 A4 2.09560 0.00182 0.00000 0.00779 0.00779 2.10339 A5 2.26876 -0.00122 0.00000 -0.00438 -0.00438 2.26438 A6 1.77307 0.00240 0.00000 0.00894 0.00894 1.78201 A7 1.77867 0.00097 0.00000 0.00570 0.00569 1.78436 A8 1.95703 -0.00110 0.00000 -0.00390 -0.00389 1.95314 A9 2.02585 -0.00243 0.00000 -0.01008 -0.01008 2.01577 A10 2.11298 0.00120 0.00000 0.00497 0.00496 2.11794 A11 2.14433 0.00123 0.00000 0.00512 0.00512 2.14945 A12 1.93289 -0.00035 0.00000 -0.00138 -0.00139 1.93150 A13 2.14041 -0.00012 0.00000 -0.00112 -0.00112 2.13929 A14 2.20986 0.00046 0.00000 0.00246 0.00246 2.21232 A15 1.95561 -0.00075 0.00000 -0.00300 -0.00300 1.95261 A16 1.90850 -0.00023 0.00000 -0.00446 -0.00446 1.90404 A17 1.85688 0.00070 0.00000 0.00685 0.00685 1.86373 A18 1.92833 0.00061 0.00000 0.00251 0.00250 1.93083 A19 1.91797 0.00001 0.00000 0.00120 0.00120 1.91917 A20 1.89435 -0.00034 0.00000 -0.00303 -0.00303 1.89132 A21 1.91935 -0.00004 0.00000 -0.00317 -0.00321 1.91614 A22 1.92651 -0.00047 0.00000 -0.00549 -0.00553 1.92098 A23 1.86132 0.00047 0.00000 0.00732 0.00734 1.86865 A24 1.91467 -0.00026 0.00000 -0.00456 -0.00458 1.91009 A25 1.90861 -0.00013 0.00000 0.00123 0.00125 1.90986 A26 1.93274 0.00044 0.00000 0.00498 0.00499 1.93773 A27 1.93456 0.00049 0.00000 0.00148 0.00147 1.93603 A28 1.93186 -0.00111 0.00000 -0.00818 -0.00818 1.92368 A29 1.88346 0.00028 0.00000 0.00329 0.00329 1.88675 A30 1.92304 0.00041 0.00000 0.00098 0.00097 1.92401 A31 1.90527 -0.00039 0.00000 -0.00042 -0.00042 1.90484 A32 1.88435 0.00030 0.00000 0.00303 0.00304 1.88739 A33 1.92032 0.00039 0.00000 0.00321 0.00321 1.92352 A34 1.93721 -0.00043 0.00000 -0.00382 -0.00382 1.93339 A35 1.93096 0.00010 0.00000 0.00101 0.00100 1.93196 A36 1.89614 -0.00007 0.00000 -0.00119 -0.00119 1.89496 A37 1.88885 -0.00001 0.00000 0.00219 0.00218 1.89103 A38 1.88918 0.00001 0.00000 -0.00137 -0.00137 1.88782 A39 1.98562 0.00039 0.00000 0.00171 0.00171 1.98733 A40 2.12811 0.00096 0.00000 0.00377 0.00376 2.13186 A41 2.16943 -0.00135 0.00000 -0.00543 -0.00544 2.16399 A42 1.93292 -0.00022 0.00000 -0.00120 -0.00120 1.93172 A43 2.10565 -0.00025 0.00000 -0.00160 -0.00160 2.10405 A44 2.24442 0.00047 0.00000 0.00285 0.00285 2.24728 A45 1.99102 0.00060 0.00000 0.00254 0.00253 1.99355 A46 2.08855 -0.00020 0.00000 -0.00085 -0.00085 2.08769 A47 2.20357 -0.00040 0.00000 -0.00168 -0.00168 2.20189 A48 2.11664 -0.00038 0.00000 -0.00159 -0.00159 2.11505 A49 2.09737 -0.00014 0.00000 -0.00062 -0.00062 2.09675 A50 2.06917 0.00053 0.00000 0.00221 0.00221 2.07138 A51 2.11220 -0.00032 0.00000 -0.00128 -0.00128 2.11092 A52 2.09378 0.00049 0.00000 0.00272 0.00272 2.09650 A53 2.07712 -0.00017 0.00000 -0.00141 -0.00141 2.07571 A54 2.09435 -0.00058 0.00000 -0.00240 -0.00240 2.09195 A55 2.10291 -0.00030 0.00000 -0.00248 -0.00248 2.10043 A56 2.08591 0.00088 0.00000 0.00489 0.00489 2.09079 A57 2.09742 -0.00043 0.00000 -0.00181 -0.00182 2.09561 A58 2.10126 -0.00079 0.00000 -0.00325 -0.00325 2.09800 A59 2.08450 0.00123 0.00000 0.00507 0.00507 2.08957 A60 2.09621 -0.00089 0.00000 -0.00388 -0.00388 2.09233 A61 2.08583 0.00092 0.00000 0.00489 0.00489 2.09073 A62 2.10114 -0.00003 0.00000 -0.00102 -0.00102 2.10012 A63 2.10991 0.00004 0.00000 0.00029 0.00029 2.11020 A64 2.07752 0.00047 0.00000 0.00289 0.00289 2.08041 A65 2.09573 -0.00051 0.00000 -0.00318 -0.00318 2.09255 A66 2.10249 0.00078 0.00000 0.00307 0.00307 2.10556 A67 2.13634 -0.00011 0.00000 -0.00048 -0.00049 2.13585 A68 2.04355 -0.00066 0.00000 -0.00242 -0.00242 2.04113 A69 2.09396 0.00004 0.00000 0.00024 0.00024 2.09420 A70 2.08620 0.00034 0.00000 0.00212 0.00211 2.08831 A71 2.10293 -0.00037 0.00000 -0.00227 -0.00228 2.10065 A72 2.07306 -0.00061 0.00000 -0.00240 -0.00240 2.07065 A73 2.07489 0.00013 0.00000 0.00056 0.00056 2.07545 A74 2.13524 0.00048 0.00000 0.00184 0.00184 2.13708 A75 2.06458 -0.00033 0.00000 -0.00164 -0.00164 2.06295 A76 2.09634 0.00054 0.00000 0.00318 0.00318 2.09952 A77 2.12226 -0.00021 0.00000 -0.00154 -0.00154 2.12072 A78 2.08080 0.00007 0.00000 0.00026 0.00026 2.08106 A79 2.12232 -0.00033 0.00000 -0.00195 -0.00195 2.12038 A80 2.08005 0.00026 0.00000 0.00169 0.00169 2.08174 A81 2.08290 -0.00050 0.00000 -0.00204 -0.00205 2.08086 A82 2.05196 0.00009 0.00000 0.00032 0.00032 2.05228 A83 2.14824 0.00040 0.00000 0.00171 0.00172 2.14995 A84 3.13954 0.00013 0.00000 0.00693 0.00693 3.14647 A85 3.14417 -0.00013 0.00000 -0.00699 -0.00699 3.13717 D1 -0.00096 -0.00002 0.00000 -0.00166 -0.00166 -0.00262 D2 3.13321 0.00007 0.00000 0.00545 0.00547 3.13868 D3 0.00506 0.00000 0.00000 0.00056 0.00056 0.00562 D4 -3.11719 -0.00006 0.00000 -0.00218 -0.00217 -3.11936 D5 1.12709 0.00067 0.00000 0.04937 0.04937 1.17646 D6 -0.98783 0.00132 0.00000 0.06070 0.06069 -0.92715 D7 -3.08841 0.00077 0.00000 0.05335 0.05335 -3.03505 D8 0.01234 -0.00002 0.00000 -0.00204 -0.00205 0.01030 D9 3.06072 -0.00007 0.00000 0.00051 0.00052 3.06124 D10 -0.01536 0.00011 0.00000 0.00404 0.00403 -0.01133 D11 3.13394 0.00025 0.00000 0.00860 0.00858 -3.14066 D12 -3.05162 -0.00005 0.00000 0.00028 0.00029 -3.05133 D13 0.09768 0.00008 0.00000 0.00484 0.00484 0.10253 D14 -1.59031 0.00015 0.00000 0.00831 0.00831 -1.58200 D15 2.54878 0.00005 0.00000 0.01031 0.01030 2.55909 D16 0.50613 0.00018 0.00000 0.01243 0.01243 0.51857 D17 1.43664 0.00019 0.00000 0.01175 0.01175 1.44839 D18 -0.70746 0.00008 0.00000 0.01375 0.01375 -0.69371 D19 -2.75010 0.00021 0.00000 0.01587 0.01587 -2.73423 D20 -0.00600 -0.00003 0.00000 -0.00041 -0.00040 -0.00640 D21 3.12768 0.00001 0.00000 0.00011 0.00011 3.12778 D22 -0.00273 0.00009 0.00000 0.00269 0.00268 -0.00005 D23 -3.13624 0.00006 0.00000 0.00216 0.00216 -3.13408 D24 0.01067 -0.00010 0.00000 -0.00384 -0.00385 0.00682 D25 -3.13901 -0.00024 0.00000 -0.00865 -0.00867 3.13551 D26 -0.00345 0.00003 0.00000 0.00228 0.00228 -0.00118 D27 -3.13742 -0.00008 0.00000 -0.00507 -0.00506 3.14071 D28 0.00755 -0.00003 0.00000 -0.00185 -0.00184 0.00571 D29 3.13945 -0.00003 0.00000 -0.00140 -0.00140 3.13805 D30 0.90846 0.00089 0.00000 0.07940 0.07940 0.98786 D31 3.03046 0.00011 0.00000 0.06758 0.06759 3.09805 D32 -1.12987 0.00042 0.00000 0.07164 0.07165 -1.05822 D33 3.04129 0.00050 0.00000 0.07337 0.07337 3.11465 D34 -1.11990 -0.00027 0.00000 0.06155 0.06155 -1.05834 D35 1.00296 0.00003 0.00000 0.06561 0.06561 1.06857 D36 -1.15199 0.00048 0.00000 0.07195 0.07195 -1.08004 D37 0.97001 -0.00030 0.00000 0.06013 0.06014 1.03015 D38 3.09286 0.00001 0.00000 0.06420 0.06420 -3.12612 D39 -1.00583 -0.00047 0.00000 -0.02903 -0.02901 -1.03484 D40 1.13346 -0.00037 0.00000 -0.03243 -0.03241 1.10105 D41 -3.09126 -0.00046 0.00000 -0.03142 -0.03141 -3.12268 D42 -3.12353 0.00005 0.00000 -0.01855 -0.01856 3.14109 D43 -0.98424 0.00015 0.00000 -0.02196 -0.02196 -1.00620 D44 1.07422 0.00005 0.00000 -0.02095 -0.02096 1.05326 D45 1.05134 0.00009 0.00000 -0.02031 -0.02031 1.03102 D46 -3.09256 0.00019 0.00000 -0.02371 -0.02371 -3.11627 D47 -1.03410 0.00010 0.00000 -0.02271 -0.02271 -1.05681 D48 -0.04534 0.00006 0.00000 0.01844 0.01846 -0.02689 D49 3.14061 0.00000 0.00000 0.01383 0.01384 -3.12873 D50 2.02936 0.00021 0.00000 0.01949 0.01949 2.04885 D51 -1.06787 0.00016 0.00000 0.01488 0.01487 -1.05299 D52 -2.14191 0.00009 0.00000 0.01779 0.01779 -2.12412 D53 1.04405 0.00003 0.00000 0.01318 0.01317 1.05722 D54 1.00940 -0.00023 0.00000 0.00348 0.00348 1.01288 D55 3.10872 -0.00034 0.00000 0.00164 0.00163 3.11036 D56 -1.07684 -0.00054 0.00000 -0.00193 -0.00193 -1.07877 D57 -1.13500 0.00055 0.00000 0.01218 0.01219 -1.12281 D58 0.96432 0.00044 0.00000 0.01034 0.01034 0.97466 D59 3.06194 0.00024 0.00000 0.00677 0.00677 3.06871 D60 3.08170 0.00017 0.00000 0.00816 0.00816 3.08986 D61 -1.10216 0.00007 0.00000 0.00631 0.00631 -1.09585 D62 0.99546 -0.00014 0.00000 0.00275 0.00274 0.99820 D63 2.32850 -0.00001 0.00000 0.01268 0.01267 2.34117 D64 -0.82132 0.00010 0.00000 0.02059 0.02058 -0.80074 D65 -1.80870 0.00014 0.00000 0.00964 0.00964 -1.79906 D66 1.32466 0.00025 0.00000 0.01755 0.01755 1.34221 D67 0.27058 0.00009 0.00000 0.01152 0.01152 0.28210 D68 -2.87924 0.00020 0.00000 0.01943 0.01943 -2.85981 D69 -0.00817 0.00001 0.00000 0.00056 0.00056 -0.00761 D70 -3.13931 0.00001 0.00000 0.00007 0.00007 -3.13924 D71 3.11213 0.00007 0.00000 0.00350 0.00350 3.11564 D72 -0.01901 0.00007 0.00000 0.00301 0.00302 -0.01600 D73 2.98821 0.00010 0.00000 0.00730 0.00730 2.99551 D74 -0.15642 0.00011 0.00000 0.00782 0.00782 -0.14860 D75 -0.16436 0.00010 0.00000 0.00783 0.00783 -0.15653 D76 2.97419 0.00011 0.00000 0.00835 0.00835 2.98254 D77 3.13187 0.00003 0.00000 0.00166 0.00166 3.13354 D78 -0.02384 0.00010 0.00000 0.00463 0.00464 -0.01920 D79 -0.00673 0.00003 0.00000 0.00116 0.00116 -0.00558 D80 3.12074 0.00009 0.00000 0.00413 0.00413 3.12487 D81 -3.13348 -0.00003 0.00000 -0.00154 -0.00154 -3.13502 D82 0.00167 -0.00004 0.00000 -0.00185 -0.00185 -0.00018 D83 0.00516 -0.00002 0.00000 -0.00105 -0.00104 0.00412 D84 3.14031 -0.00003 0.00000 -0.00135 -0.00135 3.13896 D85 0.00322 -0.00001 0.00000 -0.00020 -0.00020 0.00302 D86 3.13861 0.00002 0.00000 0.00067 0.00067 3.13928 D87 -3.12439 -0.00007 0.00000 -0.00317 -0.00317 -3.12755 D88 0.01101 -0.00005 0.00000 -0.00231 -0.00231 0.00870 D89 -3.14107 -0.00002 0.00000 -0.00102 -0.00102 3.14110 D90 0.00195 -0.00002 0.00000 -0.00089 -0.00089 0.00106 D91 0.00666 -0.00004 0.00000 -0.00185 -0.00185 0.00482 D92 -3.13351 -0.00004 0.00000 -0.00172 -0.00172 -3.13523 D93 3.13953 0.00002 0.00000 0.00112 0.00112 3.14065 D94 -0.00078 0.00005 0.00000 0.00211 0.00211 0.00133 D95 -0.00349 0.00002 0.00000 0.00100 0.00100 -0.00249 D96 3.13939 0.00004 0.00000 0.00198 0.00198 3.14137 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13520 0.00000 0.00000 0.00026 0.00026 -3.13494 D99 3.14018 -0.00002 0.00000 -0.00101 -0.00101 3.13917 D100 0.00510 -0.00002 0.00000 -0.00072 -0.00072 0.00437 D101 -3.09966 -0.00008 0.00000 -0.00433 -0.00434 -3.10400 D102 0.02650 0.00009 0.00000 0.00305 0.00305 0.02956 D103 -0.00013 -0.00001 0.00000 0.00008 0.00007 -0.00006 D104 3.12603 0.00016 0.00000 0.00746 0.00747 3.13349 D105 -0.02954 0.00010 0.00000 0.00502 0.00501 -0.02453 D106 3.09761 0.00009 0.00000 0.00418 0.00418 3.10179 D107 -3.12819 0.00001 0.00000 0.00042 0.00043 -3.12776 D108 -0.00103 0.00000 0.00000 -0.00041 -0.00041 -0.00144 D109 3.14122 -0.00002 0.00000 -0.00116 -0.00116 3.14006 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00020 0.00000 -0.00865 -0.00865 0.00656 D112 -3.12453 -0.00016 0.00000 -0.00724 -0.00723 -3.13176 D113 -3.14138 0.00003 0.00000 0.00117 0.00117 -3.14020 D114 -0.00175 0.00005 0.00000 0.00210 0.00211 0.00035 D115 -0.00164 -0.00000 0.00000 -0.00025 -0.00025 -0.00189 D116 3.13799 0.00001 0.00000 0.00068 0.00069 3.13867 D117 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00038 D118 3.14050 -0.00001 0.00000 -0.00044 -0.00044 3.14006 D119 -3.13913 -0.00002 0.00000 -0.00103 -0.00103 -3.14016 D120 0.00091 -0.00003 0.00000 -0.00139 -0.00139 -0.00048 D121 3.12827 -0.00001 0.00000 -0.00042 -0.00042 3.12784 D122 0.00087 0.00001 0.00000 0.00042 0.00042 0.00129 D123 -0.01181 -0.00000 0.00000 -0.00007 -0.00007 -0.01188 D124 -3.13921 0.00002 0.00000 0.00077 0.00077 -3.13843 Item Value Threshold Converged? Maximum Force 0.004581 0.000002 NO RMS Force 0.000698 0.000001 NO Maximum Displacement 0.291345 0.000006 NO RMS Displacement 0.061243 0.000004 NO Predicted change in Energy=-3.953114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964896 7.982095 6.699618 2 9 0 -1.994415 10.837525 2.881512 3 9 0 2.373974 9.484353 -0.042532 4 8 0 1.079905 8.366520 4.442854 5 7 0 1.121064 11.162272 5.048049 6 7 0 2.188267 10.896315 5.848394 7 7 0 2.696606 12.530459 4.355602 8 7 0 -0.483714 7.349544 6.493453 9 7 0 3.732484 4.232283 12.035871 10 6 0 3.097186 11.746598 5.391389 11 6 0 1.449666 12.128831 4.165710 12 6 0 -0.085145 10.370373 5.145251 13 6 0 -0.057626 9.155286 4.182645 14 6 0 -1.354297 8.306956 4.379127 15 6 0 -1.362654 7.097902 3.443870 16 6 0 -1.469951 7.859875 5.806066 17 6 0 -2.183582 7.298038 8.060930 18 6 0 -0.865289 7.026610 7.778720 19 6 0 2.944475 4.707797 11.314642 20 6 0 0.110410 6.437163 8.696188 21 6 0 -0.187630 6.256163 10.056683 22 6 0 0.734809 5.689811 10.917632 23 6 0 1.991490 5.290627 10.432361 24 6 0 2.302870 5.470783 9.075809 25 6 0 1.370512 6.037321 8.223421 26 6 0 0.059739 9.648649 2.748175 27 6 0 1.173494 9.321636 1.972034 28 6 0 1.287949 9.815424 0.681087 29 6 0 0.328149 10.638988 0.111562 30 6 0 -0.786564 10.972819 0.872750 31 6 0 -0.899214 10.476720 2.161552 32 1 0 4.084319 11.804558 5.829836 33 1 0 0.753680 12.504603 3.427248 34 1 0 0.947815 7.977047 5.324706 35 1 0 -2.214416 8.942971 4.150757 36 1 0 -2.729953 7.120410 8.976141 37 1 0 -1.148934 6.571173 10.450337 38 1 0 0.495129 5.556533 11.967181 39 1 0 3.273076 5.163097 8.699961 40 1 0 1.608637 6.170953 7.173787 41 1 0 1.947691 8.688434 2.386267 42 1 0 0.454352 11.007376 -0.899905 43 1 0 -1.568219 11.613631 0.481253 44 1 0 -0.947825 11.006559 4.937125 45 1 0 -0.153466 10.025395 6.179283 46 1 0 -0.481253 6.477152 3.621566 47 1 0 -2.254982 6.489376 3.605407 48 1 0 -1.353083 7.418005 2.398582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865516 0.000000 3 F 8.730229 5.428069 0.000000 4 O 4.647706 4.242063 4.800298 0.000000 5 N 5.434729 3.808616 5.504472 2.860802 0.000000 6 N 5.980999 5.128418 6.060622 3.099012 1.360224 7 N 7.631162 5.200447 5.359705 4.467631 2.198579 8 N 2.568831 5.243506 7.445998 2.772021 4.381941 9 N 9.348347 12.658155 13.240755 9.043339 10.182040 10 C 7.254776 5.748939 5.930285 4.048959 2.089109 11 C 6.565399 3.895938 5.055385 3.790583 1.349347 12 C 4.051283 2.998009 5.809078 2.422009 1.446199 13 C 4.020416 2.876461 4.886009 1.408488 2.483190 14 C 2.843280 3.009382 5.902316 2.435764 3.837669 15 C 3.734819 3.834077 5.640260 2.928047 5.026068 16 C 1.745919 4.206481 7.184761 2.935438 4.265416 17 C 1.712179 6.276155 9.550779 4.988233 5.910198 18 C 2.546716 6.307190 8.815061 4.087436 5.339089 19 C 8.181695 11.536198 12.333951 8.005269 9.179067 20 C 3.978770 7.589725 9.527555 4.770030 6.054502 21 C 4.686356 8.702668 10.907666 6.129871 7.132252 22 C 6.060860 9.926069 11.713693 7.014742 8.034241 23 C 6.763367 10.181887 11.289686 6.794578 8.014030 24 C 6.300979 9.254075 9.962828 5.598679 7.071957 25 C 4.989979 7.930995 9.011933 4.449978 6.034098 26 C 5.247829 2.377131 3.629150 2.357229 2.950743 27 C 6.424227 3.627770 2.350767 2.650653 3.585046 28 C 7.594109 4.081725 1.346359 4.036521 4.572986 29 C 7.829795 3.620268 2.354215 4.948670 5.027071 30 C 6.902314 2.347836 3.611409 4.798140 4.594351 31 C 5.575324 1.359407 4.068973 3.684318 3.589341 32 H 8.065927 6.824865 6.541662 4.771827 3.131230 33 H 6.707405 3.260216 4.877155 4.273361 2.136309 34 H 4.147254 4.775798 5.754402 0.973035 3.201908 35 H 2.825454 2.291008 6.239398 3.357107 4.105589 36 H 2.445457 7.176521 10.628958 6.051321 6.826192 37 H 4.399582 8.729474 11.445427 6.654385 7.444179 38 H 6.752951 10.799819 12.774625 8.053166 8.926954 39 H 7.131649 9.685037 9.793509 5.761500 7.345593 40 H 4.941890 7.292634 7.977444 3.543736 5.446996 41 H 6.575517 4.517086 2.591190 2.255268 3.726697 42 H 8.865456 4.508262 2.596081 5.992538 5.987207 43 H 7.335313 2.558364 4.510993 5.766331 5.318983 44 H 4.040091 2.312892 6.176443 3.365383 2.077704 45 H 3.514251 3.863152 6.737334 2.699677 2.048563 46 H 4.231754 4.674419 5.533641 2.584847 5.152924 47 H 3.508037 4.415690 6.610944 3.917456 5.942631 48 H 4.627639 3.512498 4.911189 3.316347 5.211584 6 7 8 9 10 6 N 0.000000 7 N 2.270961 0.000000 8 N 4.487223 6.444123 0.000000 9 N 9.223817 11.354263 7.629681 0.000000 10 C 1.325884 1.359322 5.776804 10.050755 0.000000 11 C 2.212703 1.323716 5.656672 11.380077 2.088710 12 C 2.437094 3.609384 3.331954 9.986546 3.475889 13 C 3.293924 4.359759 2.963459 10.013693 4.257793 14 C 4.627449 5.852209 2.478897 10.055050 5.715900 15 C 5.728763 6.842626 3.183681 10.392050 6.730036 16 C 4.754399 6.424826 1.305987 8.890175 6.011431 17 C 6.079142 8.057538 2.312831 7.758792 7.402880 18 C 5.293862 7.395754 1.379056 6.860839 6.608997 19 C 8.291529 10.472999 6.478824 1.169292 9.200704 20 C 5.684316 7.915639 2.457124 5.397629 6.930557 21 C 6.699671 8.954772 3.738951 4.835346 7.918325 22 C 7.410627 9.680049 4.879843 3.515808 8.532576 23 C 7.243977 9.478362 5.087314 2.592759 8.265199 24 C 6.313932 8.501435 4.238319 3.512783 7.320638 25 C 5.469853 7.673290 2.855323 4.834444 6.602851 26 C 3.962153 4.223946 4.428129 11.361662 4.540270 27 C 4.305293 4.277594 5.203722 11.564201 4.612268 28 C 5.355367 4.780982 6.557664 12.887138 5.402750 29 C 6.036348 5.215278 7.225517 13.957955 6.063904 30 C 5.797629 5.166138 6.694188 13.801155 6.008356 31 C 4.827153 4.686323 5.358847 12.567728 5.292981 32 H 2.102443 2.150824 6.415174 9.796836 1.081678 33 H 3.241385 2.153479 6.124328 12.304996 3.150308 34 H 3.214824 4.973026 1.951667 8.174190 4.339787 35 H 5.106970 6.085242 3.320026 10.942177 6.132912 36 H 6.944720 8.947936 3.355865 7.711441 8.258789 37 H 7.142943 9.351313 4.087213 5.640263 8.390918 38 H 8.295754 10.555486 5.842492 3.498404 9.398332 39 H 6.494462 8.572269 4.874699 3.493675 7.370215 40 H 4.941830 7.040537 2.495969 5.648807 6.039912 41 H 4.113264 4.381816 4.957150 10.777645 4.438971 42 H 6.968381 5.913361 8.301894 14.966039 6.863774 43 H 6.590290 5.834371 7.450177 14.700032 6.774445 44 H 3.267666 3.992784 4.001415 10.871445 4.137164 45 H 2.520258 4.209996 2.714397 9.108259 3.761656 46 H 5.622642 6.876054 3.001468 9.674479 6.610942 47 H 6.647899 7.847019 3.495439 10.583806 7.711927 48 H 6.044915 6.809338 4.186700 11.352936 6.891915 11 12 13 14 15 11 C 0.000000 12 C 2.531268 0.000000 13 C 3.333795 1.550421 0.000000 14 C 4.744944 2.540745 1.561930 0.000000 15 C 5.808653 3.903306 2.545921 1.528590 0.000000 16 C 5.425764 2.942272 2.511622 1.499804 2.484369 17 C 7.190952 4.726930 4.796889 3.906571 4.693743 18 C 6.666747 4.327186 4.256211 3.665467 4.363873 19 C 10.412177 8.905321 8.925141 8.918225 9.285097 20 C 7.396886 5.302597 5.271479 4.927322 5.494847 21 C 8.477767 6.407761 6.551804 6.148293 6.768937 22 C 9.357374 7.476655 7.615610 7.346146 7.889182 23 C 9.291153 7.620352 7.628460 7.545473 7.959619 24 C 8.316648 6.719962 6.564340 6.593752 6.913923 25 C 7.319684 5.510845 5.299920 5.230146 5.607062 26 C 3.176887 2.507558 1.521474 2.541582 3.002249 27 C 3.573350 3.571179 2.535770 3.635024 3.680128 28 C 4.185762 4.703415 3.808840 4.788783 4.695061 29 C 4.462460 5.057765 4.350162 5.145980 5.148046 30 C 4.144958 4.371406 3.845800 4.441151 4.685885 31 C 3.501908 3.094588 2.557201 3.135701 3.643560 32 H 3.133028 4.462059 5.185325 6.626939 7.583862 33 H 1.082094 2.865326 3.527998 4.792691 5.806166 34 H 4.339636 2.612895 1.924438 2.510513 3.106237 35 H 4.855454 2.749599 2.167450 1.093834 2.151620 36 H 8.105168 5.677411 5.853174 4.942960 5.698775 37 H 8.782757 6.611317 6.866772 6.317809 7.029489 38 H 10.245448 8.369499 8.593926 8.280324 8.858556 39 H 8.509155 7.143483 6.887474 7.068666 7.270486 40 H 6.676085 4.961753 4.541983 4.599088 4.857993 41 H 3.905225 3.817503 2.732439 3.875583 3.821872 42 H 5.282875 6.102518 5.433661 6.199327 6.119957 43 H 4.790437 5.049561 4.693149 5.115983 5.404735 44 H 2.757271 1.091910 2.188357 2.786474 4.204699 45 H 3.323997 1.092200 2.180101 2.763257 4.185074 46 H 5.997168 4.199487 2.768875 2.164322 1.092600 47 H 6.770659 4.705471 3.502664 2.171054 1.092084 48 H 5.759343 4.227095 2.806997 2.170897 1.093245 16 17 18 19 20 16 C 0.000000 17 C 2.430913 0.000000 18 C 2.225154 1.375213 0.000000 19 C 7.730922 6.602496 5.691567 0.000000 20 C 3.588098 2.531216 1.463278 4.228349 0.000000 21 C 4.720591 3.008714 2.498385 3.713486 1.404470 22 C 5.974801 4.389094 3.768304 2.450427 2.425536 23 C 6.323386 5.204288 4.268095 1.423478 2.804871 24 C 5.534723 4.949454 3.760355 2.450750 2.425878 25 C 4.151329 3.774572 2.485007 3.714921 1.404009 26 C 3.858802 6.227617 5.747794 10.301362 6.759812 27 C 4.881019 7.241516 6.568210 10.569210 7.393550 28 C 6.139674 8.535270 7.924034 11.912364 8.777305 29 C 6.586654 8.981268 8.559140 12.943461 9.560258 30 C 5.873248 8.193021 7.954318 12.735943 9.087514 31 C 4.522842 6.823216 6.592191 11.481876 7.748473 32 H 6.812562 8.035738 7.150213 9.041369 7.267520 33 H 5.672461 7.563520 7.180862 11.304899 8.061597 34 H 2.468000 4.213504 3.195757 7.110132 3.799919 35 H 2.113617 4.242193 4.319109 9.791430 5.687252 36 H 3.490528 1.080594 2.218014 6.594575 2.934767 37 H 4.830430 2.703350 2.724962 4.579867 2.163549 38 H 6.864857 5.046497 4.642744 2.673099 3.409240 39 H 6.176046 5.894188 4.631138 2.674291 3.409651 40 H 3.768398 4.054413 2.686709 4.590421 2.152500 41 H 4.905284 7.155586 6.305003 9.826236 6.946864 42 H 7.653741 10.050594 9.638801 13.967124 10.634385 43 H 6.515671 8.743827 8.647999 13.616800 9.853870 44 H 3.305948 5.003836 4.890957 9.772263 6.010806 45 H 2.561621 3.885928 3.472406 8.015360 4.390882 46 H 2.767939 4.824907 4.210858 8.605210 5.109154 47 H 2.708772 4.528876 4.431299 9.467876 5.613720 48 H 3.438002 5.724186 5.416366 10.262083 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.383070 0.000000 23 C 2.412873 1.405020 0.000000 24 C 2.789539 2.428806 1.403441 0.000000 25 C 2.415895 2.789920 2.413002 1.384493 0.000000 26 C 8.061292 9.103194 9.042716 7.907284 6.688657 27 C 8.752790 9.664694 9.407193 8.158932 7.064374 28 C 10.136443 11.050497 10.772933 9.506699 8.436094 29 C 10.880285 11.892471 11.742681 10.534115 9.384248 30 C 10.341673 11.450956 11.462593 10.349260 9.112874 31 C 8.980677 10.112046 10.181258 9.117001 7.848960 32 H 8.179271 8.631049 8.245875 7.336662 6.808452 33 H 9.158520 10.126579 10.131398 9.153188 8.075239 34 H 5.161617 6.046292 5.864661 4.710447 3.513369 35 H 6.797556 8.066696 8.395702 7.531142 6.154763 36 H 2.894460 4.221442 5.268843 5.297217 4.307375 37 H 1.085495 2.131584 3.391516 3.874937 3.404668 38 H 2.146077 1.084787 2.159971 3.411058 3.874687 39 H 3.874529 3.411494 2.158688 1.085003 2.147349 40 H 3.397783 3.874461 3.397036 2.142401 1.084570 41 H 8.325312 9.123980 8.734222 7.431649 6.436917 42 H 11.959640 12.961841 12.785314 11.557930 10.429567 43 H 11.058813 12.219393 12.315699 11.251057 9.983613 44 H 7.025243 8.177135 8.456303 7.638098 6.392789 45 H 5.407634 6.483693 6.716214 5.930257 4.733471 46 H 6.445602 7.438501 7.342291 6.205875 4.979915 47 H 6.778443 7.940201 8.128765 7.192833 5.888516 48 H 7.832922 8.939807 8.958432 7.857673 6.576702 26 27 28 29 30 26 C 0.000000 27 C 1.396347 0.000000 28 C 2.410222 1.386892 0.000000 29 C 2.829230 2.431333 1.387023 0.000000 30 C 2.446809 2.788666 2.383255 1.390480 0.000000 31 C 1.396216 2.380390 2.722641 2.394830 1.385574 32 H 5.508341 5.433271 6.187564 6.940175 6.999285 33 H 3.016483 3.524935 3.880532 3.828233 3.353234 34 H 3.197098 3.619289 5.005848 5.886151 5.639382 35 H 2.763512 4.045758 5.006630 5.065195 4.111493 36 H 7.277494 8.315035 9.602841 10.015644 9.180564 37 H 8.381828 9.210882 10.578365 11.207995 10.546847 38 H 10.095793 10.702296 12.088947 12.900191 12.412304 39 H 8.116001 8.183318 9.480887 10.602763 10.559298 40 H 5.837764 6.097080 7.452527 8.454467 8.276350 41 H 2.148803 1.082550 2.147791 3.406150 3.871085 42 H 3.912844 3.406893 2.148295 1.083837 2.164110 43 H 3.413259 3.872035 3.381002 2.163980 1.083925 44 H 2.765973 4.016308 4.952913 5.004925 4.067713 45 H 3.458308 4.467331 5.687875 6.117654 5.427497 46 H 3.333747 3.681064 4.787541 5.504192 5.278278 47 H 4.009212 4.737516 5.671561 6.008227 5.452057 48 H 2.663466 3.192075 3.958845 4.293219 3.909706 31 32 33 34 35 31 C 0.000000 32 H 6.328907 0.000000 33 H 2.906261 4.166011 0.000000 34 H 4.434571 4.974199 4.912921 0.000000 35 H 2.835327 7.119133 4.692365 3.508685 0.000000 36 H 7.813773 8.847304 8.480298 5.252883 5.183805 37 H 9.166222 8.724923 9.388787 5.713575 6.815086 38 H 11.059060 9.465047 11.012401 7.084229 8.939021 39 H 9.401776 7.280435 9.383314 4.971671 8.068165 40 H 7.067634 6.298628 7.408281 2.667914 5.607008 41 H 3.369471 5.112101 4.131882 3.184375 4.527842 42 H 3.389138 7.687755 4.588632 6.940618 6.073983 43 H 2.136243 7.784277 3.855377 6.558521 4.584239 44 H 2.826110 5.172641 2.723782 3.594664 2.545786 45 H 4.111204 4.609377 3.813539 2.477671 3.087730 46 H 4.278186 7.355417 6.155728 2.681903 3.060092 47 H 4.452161 8.566562 6.728057 3.927730 2.513798 48 H 3.101277 7.783360 5.600900 3.764154 2.477404 36 37 38 39 40 36 H 0.000000 37 H 2.230367 0.000000 38 H 4.668317 2.456268 0.000000 39 H 6.320103 4.959906 4.306566 0.000000 40 H 4.793048 4.301181 4.959238 2.472921 0.000000 41 H 8.231980 8.893881 10.183941 7.351693 5.419688 42 H 11.080820 12.291396 13.974092 11.586986 9.481976 43 H 9.679968 11.179661 13.148094 11.514976 9.192669 44 H 5.881478 7.078743 9.011470 8.131482 5.909420 45 H 4.785356 5.582518 7.341061 6.460414 4.353248 46 H 5.843108 6.861979 8.452820 6.450723 4.132756 47 H 5.428497 6.934198 8.851699 7.633671 5.268993 48 H 6.726709 8.098738 9.921646 8.135929 5.755824 41 42 43 44 45 41 H 0.000000 42 H 4.290277 0.000000 43 H 4.954541 2.523080 0.000000 44 H 4.501622 6.003084 4.539627 0.000000 45 H 4.537544 7.172770 6.082069 1.771058 0.000000 46 H 3.509344 6.468538 6.117717 4.739611 4.386273 47 H 4.897410 6.931858 6.040693 4.887441 4.852282 48 H 3.536842 5.199078 4.617976 4.414312 4.746711 46 47 48 46 H 0.000000 47 H 1.773846 0.000000 48 H 1.772281 1.769803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363823 0.0723938 0.0650788 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.4447712898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.017931 -0.009089 0.012697 Rot= 1.000000 0.000395 0.000323 -0.000125 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1323 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3376 2910. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28946804 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000934542 -0.000323623 -0.000426652 2 9 0.000279609 -0.000355931 -0.000031621 3 9 0.000957597 -0.000327949 -0.000554437 4 8 0.002442663 0.002174178 -0.002689308 5 7 0.002785703 0.000716275 0.001004122 6 7 -0.000157351 -0.001200561 0.001213733 7 7 0.000559264 0.001410131 -0.000771429 8 7 -0.000722584 -0.000842761 0.001248495 9 7 -0.000090374 -0.000212890 0.000222110 10 6 -0.002540699 -0.000211313 -0.001221396 11 6 0.000077712 -0.000300139 0.000549089 12 6 -0.000429772 -0.000233718 -0.000549310 13 6 -0.000536810 0.000179132 0.000102390 14 6 0.000622275 0.000048938 -0.000487924 15 6 -0.000160255 -0.000012997 -0.000082338 16 6 -0.002384413 0.001133119 0.000048389 17 6 0.000342416 -0.000023226 -0.000240867 18 6 0.000122887 -0.000222843 0.000825573 19 6 0.000392872 0.000329222 -0.000371906 20 6 0.000094379 -0.000053747 -0.000042863 21 6 -0.000105611 0.000077400 -0.000238427 22 6 0.000339053 -0.000164200 0.000052105 23 6 -0.000456079 -0.000056614 0.000241719 24 6 0.000337985 -0.000182146 0.000159342 25 6 -0.000394099 0.000240187 0.000100100 26 6 -0.000038248 -0.000634460 0.000224293 27 6 -0.000022570 -0.000095736 0.000229305 28 6 -0.001439719 0.000492999 0.001020229 29 6 0.000553975 -0.000138369 -0.000328482 30 6 -0.000096167 -0.000083172 0.000127482 31 6 -0.000631855 -0.000122648 0.000263180 32 1 -0.000250226 -0.000076494 -0.000091117 33 1 0.000270876 0.000215105 -0.000024705 34 1 -0.000618339 -0.001304851 0.000817498 35 1 -0.000157684 0.000121210 -0.000159149 36 1 -0.000002752 0.000076607 -0.000118132 37 1 0.000032648 -0.000063453 -0.000023148 38 1 0.000014406 0.000004849 -0.000085109 39 1 -0.000108618 0.000015468 0.000043902 40 1 0.000052178 -0.000130873 0.000078489 41 1 0.000071594 -0.000120202 0.000040620 42 1 -0.000123798 0.000036326 0.000043348 43 1 0.000031637 0.000003521 -0.000045403 44 1 0.000207010 0.000380705 -0.000030621 45 1 0.000070016 -0.000036102 -0.000172489 46 1 -0.000003018 -0.000026601 0.000020100 47 1 -0.000061267 -0.000104236 0.000006747 48 1 -0.000060988 0.000006484 0.000104473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785703 RMS 0.000676789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403450 RMS 0.000549725 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= -2.34D-04 DEPred=-3.95D-04 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5816D-01 Trust test= 5.91D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00199 0.00309 0.00387 0.00533 0.00782 Eigenvalues --- 0.01023 0.01223 0.01274 0.01305 0.01470 Eigenvalues --- 0.01677 0.01702 0.01755 0.01780 0.01805 Eigenvalues --- 0.01971 0.02047 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02159 0.02173 0.02174 0.02192 Eigenvalues --- 0.02199 0.02209 0.02210 0.02217 0.02231 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02471 0.02514 0.04202 0.04383 Eigenvalues --- 0.04717 0.05081 0.05370 0.05590 0.05632 Eigenvalues --- 0.05822 0.06543 0.07266 0.09465 0.12640 Eigenvalues --- 0.15436 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16374 Eigenvalues --- 0.17135 0.17549 0.18390 0.21959 0.22071 Eigenvalues --- 0.22376 0.22852 0.23410 0.23503 0.23664 Eigenvalues --- 0.23846 0.24396 0.24494 0.24681 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26314 0.27588 0.29315 0.29553 Eigenvalues --- 0.30185 0.31546 0.33179 0.33916 0.34345 Eigenvalues --- 0.34443 0.34481 0.34488 0.34553 0.35074 Eigenvalues --- 0.35289 0.35393 0.35408 0.35441 0.35496 Eigenvalues --- 0.35533 0.35675 0.35698 0.35928 0.36075 Eigenvalues --- 0.36633 0.38527 0.41424 0.41682 0.42277 Eigenvalues --- 0.42976 0.43072 0.44113 0.45140 0.45278 Eigenvalues --- 0.46436 0.46648 0.46692 0.46925 0.47167 Eigenvalues --- 0.47666 0.48018 0.48360 0.48595 0.50914 Eigenvalues --- 0.52118 0.52975 0.53539 0.55547 0.58130 Eigenvalues --- 0.61410 0.63577 1.22195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.10252945D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15561 -0.15561 Iteration 1 RMS(Cart)= 0.09384211 RMS(Int)= 0.00176583 Iteration 2 RMS(Cart)= 0.00303942 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29931 -0.00094 -0.00025 -0.00312 -0.00337 3.29594 R2 3.23555 0.00005 -0.00049 -0.00191 -0.00240 3.23315 R3 2.56891 -0.00034 -0.00051 -0.00239 -0.00290 2.56601 R4 2.54425 0.00115 0.00102 0.00537 0.00640 2.55065 R5 2.66166 0.00064 0.00089 0.00441 0.00530 2.66695 R6 1.83877 0.00135 0.00037 0.00327 0.00364 1.84241 R7 2.57045 -0.00108 0.00045 0.00022 0.00067 2.57112 R8 2.54990 0.00030 -0.00082 -0.00267 -0.00349 2.54641 R9 2.73292 0.00088 0.00090 0.00506 0.00596 2.73888 R10 2.50556 -0.00002 0.00005 0.00017 0.00022 2.50578 R11 2.56875 0.00009 0.00014 0.00065 0.00079 2.56953 R12 2.50146 -0.00086 0.00117 0.00343 0.00460 2.50606 R13 2.46796 0.00132 0.00017 0.00220 0.00237 2.47033 R14 2.60604 0.00039 0.00018 0.00129 0.00147 2.60751 R15 2.20964 0.00016 0.00021 0.00091 0.00113 2.21077 R16 2.04408 -0.00027 0.00017 0.00009 0.00026 2.04434 R17 2.04486 -0.00008 -0.00014 -0.00070 -0.00084 2.04402 R18 2.92987 0.00045 0.00001 0.00123 0.00124 2.93111 R19 2.06341 0.00006 -0.00039 -0.00134 -0.00173 2.06168 R20 2.06396 -0.00016 -0.00017 -0.00099 -0.00116 2.06280 R21 2.95162 0.00149 -0.00045 0.00241 0.00196 2.95358 R22 2.87517 -0.00140 0.00038 -0.00197 -0.00159 2.87358 R23 2.88862 0.00008 -0.00002 0.00012 0.00009 2.88871 R24 2.83422 0.00165 -0.00005 0.00352 0.00347 2.83769 R25 2.06705 0.00023 -0.00030 -0.00063 -0.00093 2.06612 R26 2.06472 0.00002 0.00011 0.00044 0.00055 2.06526 R27 2.06374 0.00011 -0.00018 -0.00046 -0.00065 2.06309 R28 2.06593 -0.00010 0.00002 -0.00014 -0.00013 2.06581 R29 2.59878 -0.00046 0.00005 -0.00057 -0.00052 2.59826 R30 2.04203 -0.00011 0.00004 -0.00008 -0.00004 2.04199 R31 2.76520 0.00024 -0.00014 -0.00007 -0.00021 2.76498 R32 2.68998 0.00006 -0.00051 -0.00181 -0.00232 2.68766 R33 2.65406 -0.00007 0.00036 0.00126 0.00162 2.65568 R34 2.65319 -0.00015 0.00044 0.00142 0.00186 2.65505 R35 2.61362 0.00028 -0.00012 -0.00002 -0.00013 2.61349 R36 2.05129 -0.00005 -0.00022 -0.00093 -0.00115 2.05014 R37 2.65510 -0.00025 0.00038 0.00101 0.00139 2.65649 R38 2.04995 -0.00009 -0.00007 -0.00042 -0.00049 2.04946 R39 2.65212 -0.00013 0.00032 0.00098 0.00129 2.65341 R40 2.61631 0.00028 -0.00016 -0.00016 -0.00032 2.61599 R41 2.05036 -0.00012 -0.00001 -0.00027 -0.00028 2.05008 R42 2.04954 -0.00008 -0.00002 -0.00026 -0.00028 2.04926 R43 2.63871 -0.00049 0.00022 0.00003 0.00025 2.63896 R44 2.63847 -0.00029 0.00003 -0.00036 -0.00032 2.63815 R45 2.62085 -0.00030 -0.00006 -0.00069 -0.00075 2.62010 R46 2.04572 0.00014 -0.00002 0.00022 0.00020 2.04592 R47 2.62109 -0.00013 -0.00008 -0.00049 -0.00057 2.62052 R48 2.62763 0.00027 -0.00008 0.00016 0.00008 2.62770 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00012 2.04803 R50 2.61835 0.00004 0.00007 0.00035 0.00042 2.61877 R51 2.04832 -0.00001 -0.00009 -0.00036 -0.00045 2.04787 A1 1.55901 0.00070 0.00013 0.00231 0.00245 1.56146 A2 1.85662 0.00000 -0.00124 -0.00466 -0.00590 1.85073 A3 1.91107 0.00094 -0.00049 0.00092 0.00043 1.91150 A4 2.10339 -0.00015 0.00121 0.00436 0.00557 2.10896 A5 2.26438 -0.00078 -0.00068 -0.00464 -0.00533 2.25905 A6 1.78201 -0.00178 0.00139 -0.00029 0.00110 1.78311 A7 1.78436 -0.00156 0.00089 -0.00144 -0.00055 1.78381 A8 1.95314 0.00083 -0.00061 0.00057 -0.00003 1.95311 A9 2.01577 0.00202 -0.00157 0.00055 -0.00102 2.01475 A10 2.11794 -0.00107 0.00077 -0.00059 0.00018 2.11812 A11 2.14945 -0.00095 0.00080 0.00003 0.00083 2.15028 A12 1.93150 0.00038 -0.00022 0.00029 0.00007 1.93157 A13 2.13929 0.00015 -0.00017 0.00032 0.00014 2.13943 A14 2.21232 -0.00053 0.00038 -0.00069 -0.00032 2.21200 A15 1.95261 0.00144 -0.00047 0.00324 0.00277 1.95538 A16 1.90404 -0.00072 -0.00069 -0.00429 -0.00499 1.89906 A17 1.86373 -0.00044 0.00107 0.00122 0.00229 1.86601 A18 1.93083 0.00008 0.00039 0.00421 0.00460 1.93543 A19 1.91917 -0.00065 0.00019 -0.00295 -0.00277 1.91640 A20 1.89132 0.00024 -0.00047 -0.00172 -0.00218 1.88914 A21 1.91614 -0.00037 -0.00050 -0.00022 -0.00072 1.91542 A22 1.92098 0.00188 -0.00086 0.00904 0.00817 1.92915 A23 1.86865 -0.00109 0.00114 -0.00411 -0.00296 1.86570 A24 1.91009 -0.00054 -0.00071 -0.00254 -0.00326 1.90684 A25 1.90986 0.00131 0.00019 0.00317 0.00336 1.91322 A26 1.93773 -0.00119 0.00078 -0.00532 -0.00453 1.93320 A27 1.93603 -0.00059 0.00023 0.00299 0.00317 1.93920 A28 1.92368 0.00240 -0.00127 0.01108 0.00979 1.93346 A29 1.88675 -0.00075 0.00051 -0.00564 -0.00511 1.88164 A30 1.92401 -0.00078 0.00015 0.00203 0.00212 1.92613 A31 1.90484 0.00052 -0.00007 -0.00380 -0.00386 1.90098 A32 1.88739 -0.00082 0.00047 -0.00725 -0.00676 1.88063 A33 1.92352 0.00001 0.00050 0.00195 0.00245 1.92597 A34 1.93339 0.00006 -0.00059 -0.00202 -0.00262 1.93077 A35 1.93196 -0.00006 0.00016 0.00035 0.00050 1.93246 A36 1.89496 -0.00004 -0.00018 -0.00094 -0.00112 1.89384 A37 1.89103 0.00004 0.00034 0.00158 0.00191 1.89295 A38 1.88782 -0.00001 -0.00021 -0.00092 -0.00114 1.88668 A39 1.98733 -0.00106 0.00027 -0.00183 -0.00158 1.98574 A40 2.13186 -0.00092 0.00058 -0.00064 -0.00009 2.13178 A41 2.16399 0.00199 -0.00085 0.00247 0.00160 2.16560 A42 1.93172 0.00020 -0.00019 -0.00046 -0.00065 1.93107 A43 2.10405 -0.00018 -0.00025 -0.00146 -0.00171 2.10234 A44 2.24728 -0.00002 0.00044 0.00191 0.00236 2.24964 A45 1.99355 -0.00067 0.00039 -0.00057 -0.00018 1.99337 A46 2.08769 0.00055 -0.00013 0.00116 0.00103 2.08872 A47 2.20189 0.00012 -0.00026 -0.00060 -0.00085 2.20104 A48 2.11505 -0.00006 -0.00025 -0.00110 -0.00135 2.11370 A49 2.09675 0.00028 -0.00010 0.00046 0.00037 2.09712 A50 2.07138 -0.00022 0.00034 0.00064 0.00098 2.07237 A51 2.11092 0.00010 -0.00020 -0.00044 -0.00064 2.11028 A52 2.09650 -0.00004 0.00042 0.00148 0.00190 2.09840 A53 2.07571 -0.00006 -0.00022 -0.00102 -0.00124 2.07447 A54 2.09195 0.00006 -0.00037 -0.00125 -0.00162 2.09033 A55 2.10043 -0.00003 -0.00039 -0.00156 -0.00194 2.09849 A56 2.09079 -0.00003 0.00076 0.00280 0.00356 2.09436 A57 2.09561 0.00021 -0.00028 -0.00044 -0.00072 2.09489 A58 2.09800 -0.00012 -0.00051 -0.00226 -0.00276 2.09524 A59 2.08957 -0.00009 0.00079 0.00270 0.00348 2.09306 A60 2.09233 0.00001 -0.00060 -0.00226 -0.00287 2.08947 A61 2.09073 -0.00001 0.00076 0.00283 0.00359 2.09432 A62 2.10012 0.00000 -0.00016 -0.00057 -0.00073 2.09939 A63 2.11020 0.00014 0.00005 0.00062 0.00066 2.11087 A64 2.08041 0.00004 0.00045 0.00199 0.00244 2.08286 A65 2.09255 -0.00018 -0.00049 -0.00262 -0.00311 2.08943 A66 2.10556 -0.00033 0.00048 0.00098 0.00143 2.10700 A67 2.13585 -0.00014 -0.00008 -0.00057 -0.00066 2.13519 A68 2.04113 0.00047 -0.00038 -0.00009 -0.00047 2.04065 A69 2.09420 -0.00025 0.00004 -0.00084 -0.00080 2.09339 A70 2.08831 0.00012 0.00033 0.00169 0.00202 2.09033 A71 2.10065 0.00013 -0.00035 -0.00083 -0.00119 2.09946 A72 2.07065 -0.00022 -0.00037 -0.00208 -0.00245 2.06820 A73 2.07545 -0.00001 0.00009 0.00029 0.00038 2.07583 A74 2.13708 0.00023 0.00029 0.00178 0.00207 2.13915 A75 2.06295 -0.00014 -0.00026 -0.00126 -0.00152 2.06143 A76 2.09952 0.00020 0.00049 0.00261 0.00311 2.10263 A77 2.12072 -0.00006 -0.00024 -0.00135 -0.00159 2.11913 A78 2.08106 -0.00007 0.00004 0.00009 0.00013 2.08119 A79 2.12038 -0.00002 -0.00030 -0.00138 -0.00168 2.11870 A80 2.08174 0.00009 0.00026 0.00129 0.00155 2.08329 A81 2.08086 -0.00021 -0.00032 -0.00181 -0.00213 2.07872 A82 2.05228 0.00045 0.00005 0.00153 0.00158 2.05386 A83 2.14995 -0.00024 0.00027 0.00031 0.00058 2.15054 A84 3.14647 -0.00046 0.00108 -0.01462 -0.01355 3.13292 A85 3.13717 0.00032 -0.00109 0.00894 0.00786 3.14503 D1 -0.00262 0.00011 -0.00026 0.00545 0.00518 0.00256 D2 3.13868 -0.00019 0.00085 -0.00751 -0.00664 3.13204 D3 0.00562 -0.00008 0.00009 -0.00389 -0.00381 0.00181 D4 -3.11936 -0.00004 -0.00034 -0.00349 -0.00383 -3.12319 D5 1.17646 0.00042 0.00768 0.05683 0.06452 1.24098 D6 -0.92715 0.00013 0.00944 0.05439 0.06383 -0.86332 D7 -3.03505 0.00115 0.00830 0.05813 0.06643 -2.96862 D8 0.01030 -0.00002 -0.00032 -0.00264 -0.00296 0.00734 D9 3.06124 0.00004 0.00008 0.00386 0.00398 3.06522 D10 -0.01133 -0.00007 0.00063 0.00153 0.00215 -0.00918 D11 -3.14066 0.00008 0.00134 0.00811 0.00944 -3.13122 D12 -3.05133 -0.00019 0.00004 -0.00642 -0.00635 -3.05768 D13 0.10253 -0.00005 0.00075 0.00017 0.00094 0.10347 D14 -1.58200 0.00035 0.00129 0.01546 0.01675 -1.56524 D15 2.55909 -0.00021 0.00160 0.01096 0.01256 2.57165 D16 0.51857 0.00011 0.00193 0.01452 0.01645 0.53502 D17 1.44839 0.00053 0.00183 0.02391 0.02574 1.47413 D18 -0.69371 -0.00003 0.00214 0.01941 0.02155 -0.67216 D19 -2.73423 0.00029 0.00247 0.02297 0.02544 -2.70879 D20 -0.00640 0.00009 -0.00006 0.00303 0.00298 -0.00342 D21 3.12778 0.00001 0.00002 0.00069 0.00071 3.12849 D22 -0.00005 -0.00012 0.00042 -0.00217 -0.00176 -0.00181 D23 -3.13408 -0.00004 0.00034 0.00022 0.00056 -3.13353 D24 0.00682 0.00010 -0.00060 0.00030 -0.00030 0.00652 D25 3.13551 -0.00005 -0.00135 -0.00662 -0.00796 3.12754 D26 -0.00118 -0.00011 0.00035 -0.00537 -0.00501 -0.00619 D27 3.14071 0.00020 -0.00079 0.00786 0.00708 -3.13539 D28 0.00571 0.00005 -0.00029 0.00229 0.00200 0.00771 D29 3.13805 0.00002 -0.00022 0.00109 0.00087 3.13892 D30 0.98786 -0.00098 0.01236 0.01455 0.02690 1.01476 D31 3.09805 0.00077 0.01052 0.02396 0.03447 3.13252 D32 -1.05822 -0.00021 0.01115 0.01779 0.02893 -1.02929 D33 3.11465 -0.00085 0.01142 0.01427 0.02569 3.14035 D34 -1.05834 0.00090 0.00958 0.02368 0.03327 -1.02508 D35 1.06857 -0.00008 0.01021 0.01752 0.02773 1.09630 D36 -1.08004 -0.00091 0.01120 0.01291 0.02411 -1.05593 D37 1.03015 0.00084 0.00936 0.02232 0.03168 1.06183 D38 -3.12612 -0.00014 0.00999 0.01616 0.02615 -3.09998 D39 -1.03484 0.00063 -0.00451 0.07231 0.06779 -0.96706 D40 1.10105 0.00089 -0.00504 0.08453 0.07951 1.18055 D41 -3.12268 0.00082 -0.00489 0.07872 0.07383 -3.04885 D42 3.14109 0.00025 -0.00289 0.06852 0.06562 -3.07647 D43 -1.00620 0.00051 -0.00342 0.08074 0.07734 -0.92886 D44 1.05326 0.00043 -0.00326 0.07493 0.07166 1.12492 D45 1.03102 -0.00026 -0.00316 0.06964 0.06646 1.09748 D46 -3.11627 -0.00001 -0.00369 0.08186 0.07817 -3.03810 D47 -1.05681 -0.00008 -0.00353 0.07604 0.07250 -0.98431 D48 -0.02689 0.00025 0.00287 -0.01641 -0.01353 -0.04042 D49 -3.12873 0.00010 0.00215 -0.02620 -0.02404 3.13041 D50 2.04885 -0.00009 0.00303 -0.01729 -0.01426 2.03460 D51 -1.05299 -0.00025 0.00231 -0.02708 -0.02477 -1.07776 D52 -2.12412 -0.00067 0.00277 -0.02178 -0.01901 -2.14314 D53 1.05722 -0.00083 0.00205 -0.03156 -0.02952 1.02769 D54 1.01288 0.00102 0.00054 0.01078 0.01132 1.02420 D55 3.11036 0.00101 0.00025 0.00957 0.00982 3.12018 D56 -1.07877 0.00100 -0.00030 0.00732 0.00702 -1.07176 D57 -1.12281 -0.00109 0.00190 -0.00670 -0.00480 -1.12762 D58 0.97466 -0.00110 0.00161 -0.00791 -0.00630 0.96836 D59 3.06871 -0.00111 0.00105 -0.01016 -0.00910 3.05961 D60 3.08986 0.00006 0.00127 0.00326 0.00453 3.09439 D61 -1.09585 0.00005 0.00098 0.00205 0.00303 -1.09282 D62 0.99820 0.00004 0.00043 -0.00020 0.00023 0.99843 D63 2.34117 -0.00009 0.00197 -0.00151 0.00044 2.34162 D64 -0.80074 -0.00043 0.00320 -0.01581 -0.01262 -0.81336 D65 -1.79906 0.00027 0.00150 0.01113 0.01264 -1.78642 D66 1.34221 -0.00007 0.00273 -0.00317 -0.00043 1.34178 D67 0.28210 -0.00006 0.00179 0.00331 0.00511 0.28721 D68 -2.85981 -0.00040 0.00302 -0.01099 -0.00796 -2.86777 D69 -0.00761 0.00004 0.00009 0.00184 0.00192 -0.00568 D70 -3.13924 0.00007 0.00001 0.00312 0.00313 -3.13611 D71 3.11564 -0.00001 0.00055 0.00135 0.00190 3.11753 D72 -0.01600 0.00002 0.00047 0.00264 0.00311 -0.01289 D73 2.99551 0.00005 0.00114 0.00656 0.00770 3.00321 D74 -0.14860 0.00003 0.00122 0.00628 0.00750 -0.14110 D75 -0.15653 0.00001 0.00122 0.00520 0.00642 -0.15011 D76 2.98254 -0.00000 0.00130 0.00492 0.00622 2.98876 D77 3.13354 0.00001 0.00026 0.00145 0.00171 3.13525 D78 -0.01920 0.00002 0.00072 0.00340 0.00412 -0.01508 D79 -0.00558 0.00003 0.00018 0.00173 0.00191 -0.00367 D80 3.12487 0.00004 0.00064 0.00368 0.00432 3.12919 D81 -3.13502 -0.00001 -0.00024 -0.00127 -0.00151 -3.13653 D82 -0.00018 -0.00004 -0.00029 -0.00239 -0.00268 -0.00285 D83 0.00412 -0.00003 -0.00016 -0.00155 -0.00171 0.00241 D84 3.13896 -0.00006 -0.00021 -0.00266 -0.00288 3.13609 D85 0.00302 -0.00001 -0.00003 -0.00032 -0.00035 0.00267 D86 3.13928 -0.00001 0.00010 0.00007 0.00017 3.13945 D87 -3.12755 -0.00001 -0.00049 -0.00226 -0.00275 -3.13031 D88 0.00870 -0.00002 -0.00036 -0.00187 -0.00223 0.00647 D89 3.14110 -0.00002 -0.00016 -0.00138 -0.00153 3.13957 D90 0.00106 -0.00002 -0.00014 -0.00130 -0.00144 -0.00038 D91 0.00482 -0.00002 -0.00029 -0.00175 -0.00204 0.00278 D92 -3.13523 -0.00002 -0.00027 -0.00167 -0.00194 -3.13717 D93 3.14065 0.00003 0.00017 0.00156 0.00173 -3.14080 D94 0.00133 0.00003 0.00033 0.00217 0.00250 0.00383 D95 -0.00249 0.00003 0.00016 0.00148 0.00163 -0.00086 D96 3.14137 0.00003 0.00031 0.00209 0.00240 -3.13941 D97 -0.00014 -0.00000 -0.00000 -0.00005 -0.00005 -0.00019 D98 -3.13494 0.00003 0.00004 0.00106 0.00110 -3.13383 D99 3.13917 -0.00000 -0.00016 -0.00065 -0.00081 3.13836 D100 0.00437 0.00003 -0.00011 0.00045 0.00034 0.00471 D101 -3.10400 -0.00003 -0.00068 -0.00454 -0.00522 -3.10922 D102 0.02956 -0.00005 0.00048 -0.00122 -0.00075 0.02881 D103 -0.00006 0.00011 0.00001 0.00472 0.00473 0.00467 D104 3.13349 0.00009 0.00116 0.00804 0.00920 -3.14049 D105 -0.02453 -0.00003 0.00078 0.00333 0.00411 -0.02042 D106 3.10179 0.00006 0.00065 0.00563 0.00627 3.10806 D107 -3.12776 -0.00017 0.00007 -0.00613 -0.00606 -3.13383 D108 -0.00144 -0.00008 -0.00006 -0.00384 -0.00390 -0.00534 D109 3.14006 -0.00004 -0.00018 -0.00216 -0.00234 3.13772 D110 0.00173 -0.00007 0.00004 -0.00246 -0.00242 -0.00069 D111 0.00656 -0.00001 -0.00135 -0.00551 -0.00685 -0.00028 D112 -3.13176 -0.00004 -0.00113 -0.00581 -0.00694 -3.13870 D113 -3.14020 -0.00005 0.00018 -0.00130 -0.00112 -3.14132 D114 0.00035 0.00000 0.00033 0.00124 0.00157 0.00193 D115 -0.00189 -0.00002 -0.00004 -0.00100 -0.00104 -0.00292 D116 3.13867 0.00003 0.00011 0.00155 0.00166 3.14033 D117 0.00038 0.00005 -0.00001 0.00197 0.00196 0.00234 D118 3.14006 0.00006 -0.00007 0.00206 0.00199 -3.14114 D119 -3.14016 0.00000 -0.00016 -0.00061 -0.00077 -3.14093 D120 -0.00048 0.00001 -0.00022 -0.00053 -0.00074 -0.00122 D121 3.12784 0.00008 -0.00007 0.00272 0.00265 3.13050 D122 0.00129 -0.00001 0.00006 0.00049 0.00055 0.00184 D123 -0.01188 0.00008 -0.00001 0.00264 0.00263 -0.00925 D124 -3.13843 -0.00001 0.00012 0.00041 0.00053 -3.13790 Item Value Threshold Converged? Maximum Force 0.002403 0.000002 NO RMS Force 0.000550 0.000001 NO Maximum Displacement 0.338392 0.000006 NO RMS Displacement 0.093938 0.000004 NO Predicted change in Energy=-3.285124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941343 7.971808 6.651263 2 9 0 -2.006898 10.797499 2.970684 3 9 0 2.290676 9.641749 -0.137616 4 8 0 1.150721 8.317947 4.331641 5 7 0 1.191925 11.111733 5.032960 6 7 0 2.318472 10.829874 5.741916 7 7 0 2.682184 12.564397 4.322364 8 7 0 -0.460242 7.331845 6.496984 9 7 0 3.627325 4.266838 12.165373 10 6 0 3.173664 11.730449 5.277279 11 6 0 1.433008 12.138121 4.193811 12 6 0 0.006962 10.287277 5.162435 13 6 0 0.000316 9.114428 4.147439 14 6 0 -1.294375 8.263091 4.352057 15 6 0 -1.300343 7.040841 3.434009 16 6 0 -1.432606 7.839954 5.786201 17 6 0 -2.187778 7.304950 8.034971 18 6 0 -0.865931 7.025575 7.779777 19 6 0 2.866518 4.739799 11.412964 20 6 0 0.089684 6.442554 8.721977 21 6 0 -0.239473 6.271557 10.077470 22 6 0 0.664222 5.713161 10.963031 23 6 0 1.931970 5.312403 10.506576 24 6 0 2.275103 5.479919 9.155368 25 6 0 1.360540 6.038868 8.279296 26 6 0 0.065661 9.664405 2.731256 27 6 0 1.158116 9.385482 1.907302 28 6 0 1.219343 9.926806 0.632316 29 6 0 0.226544 10.749791 0.122382 30 6 0 -0.869291 11.032451 0.930341 31 6 0 -0.929049 10.490046 2.204175 32 1 0 4.187242 11.789571 5.650767 33 1 0 0.676074 12.542081 3.535154 34 1 0 1.019664 7.846362 5.174841 35 1 0 -2.152306 8.894891 4.106728 36 1 0 -2.752738 7.142757 8.941697 37 1 0 -1.209740 6.585352 10.447731 38 1 0 0.399421 5.588120 12.007275 39 1 0 3.252388 5.169197 8.801426 40 1 0 1.622925 6.161580 7.234278 41 1 0 1.955799 8.749243 2.269306 42 1 0 0.309664 11.155588 -0.879109 43 1 0 -1.675766 11.668834 0.585385 44 1 0 -0.875060 10.916704 5.035429 45 1 0 0.002844 9.894843 6.181032 46 1 0 -0.424532 6.416256 3.627033 47 1 0 -2.197229 6.440536 3.598713 48 1 0 -1.283632 7.345474 2.384268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.733326 0.000000 3 F 8.732217 5.428300 0.000000 4 O 4.716507 4.239215 4.798564 0.000000 5 N 5.437089 3.818926 5.486617 2.880762 0.000000 6 N 6.054842 5.137081 5.998442 3.108424 1.360578 7 N 7.624939 5.190034 5.346642 4.514178 2.199102 8 N 2.566946 5.180511 7.544610 2.873379 4.377280 9 N 9.342355 12.606994 13.492214 9.160371 10.181114 10 C 7.308113 5.747086 5.870556 4.078198 2.090404 11 C 6.521669 3.889249 5.072350 3.833068 1.347502 12 C 4.033671 3.019889 5.807117 2.424184 1.449355 13 C 4.028408 2.871653 4.887282 1.411292 2.488636 14 C 2.843184 2.973063 5.908507 2.445797 3.841885 15 C 3.729651 3.850502 5.693562 2.905934 5.033905 16 C 1.744134 4.123593 7.225020 3.002965 4.261464 17 C 1.710908 6.154480 9.607725 5.087867 5.909828 18 C 2.544844 6.217442 8.915921 4.198422 5.336335 19 C 8.176241 11.476847 12.560916 8.117403 9.171165 20 C 3.976631 7.512561 9.673243 4.890598 6.051861 21 C 4.682932 8.608969 11.050242 6.255789 7.136056 22 C 6.057468 9.841899 11.887116 7.141213 8.036716 23 C 6.759072 10.118825 11.496553 6.911835 8.008768 24 C 6.300108 9.212085 10.182369 5.708500 7.062921 25 C 4.989283 7.884514 9.202734 4.563135 6.025039 26 C 5.222396 2.374180 3.630652 2.356170 2.942970 27 C 6.427223 3.625175 2.351607 2.648982 3.570830 28 C 7.573707 4.078567 1.349744 4.034618 4.557463 29 C 7.770392 3.619857 2.357117 4.948317 5.017643 30 C 6.811012 2.347840 3.613859 4.797689 4.591990 31 C 5.492490 1.357875 4.070654 3.683690 3.589854 32 H 8.148192 6.821614 6.458752 4.797159 3.132583 33 H 6.609330 3.249698 4.950566 4.324696 2.134343 34 H 4.229082 4.767347 5.749877 0.974964 3.272989 35 H 2.819454 2.220733 6.189696 3.360570 4.117788 36 H 2.443150 7.040341 10.682458 6.153915 6.825786 37 H 4.397031 8.618809 11.560452 6.780871 7.454923 38 H 6.747558 10.704578 12.942455 8.181183 8.931934 39 H 7.130226 9.661026 10.041668 5.857525 7.332161 40 H 4.944630 7.269498 8.179383 3.646669 5.434665 41 H 6.617246 4.515557 2.588819 2.255526 3.715191 42 H 8.798409 4.507282 2.601140 5.992620 5.977697 43 H 7.215578 2.560962 4.512701 5.766447 5.321178 44 H 3.943711 2.357634 6.197403 3.369369 2.076167 45 H 3.547875 3.893608 6.724846 2.687837 2.052512 46 H 4.230844 4.704250 5.652322 2.567941 5.161111 47 H 3.495219 4.406107 6.659521 3.907764 5.946723 48 H 4.620341 3.575399 4.940492 3.265584 5.227682 6 7 8 9 10 6 N 0.000000 7 N 2.270679 0.000000 8 N 4.530739 6.479461 0.000000 9 N 9.276171 11.456682 7.631062 0.000000 10 C 1.325999 1.359737 5.834439 10.166471 0.000000 11 C 2.211828 1.326152 5.655907 11.415687 2.090450 12 C 2.444032 3.612175 3.276260 9.919367 3.481944 13 C 3.295294 4.373249 2.984975 10.046969 4.265002 14 C 4.644648 5.857913 2.482682 10.061863 5.730792 15 C 5.725297 6.867267 3.189399 10.402582 6.738457 16 C 4.797100 6.433869 1.307240 8.891787 6.050840 17 C 6.163561 8.072284 2.313116 7.752791 7.478968 18 C 5.363394 7.431109 1.379834 6.858092 6.687052 19 C 8.339674 10.561009 6.477105 1.169888 9.306457 20 C 5.752986 7.972115 2.458425 5.394962 7.024152 21 C 6.791051 9.014275 3.740699 4.830151 8.030619 22 C 7.495155 9.752439 4.881611 3.509623 8.650597 23 C 7.300264 9.560267 5.087008 2.592111 8.371299 24 C 6.346303 8.585655 4.240135 3.515708 7.410540 25 C 5.505422 7.745100 2.857214 4.835287 6.685328 26 C 3.936693 4.217555 4.460731 11.437733 4.517793 27 C 4.258751 4.273267 5.282205 11.727127 4.573625 28 C 5.303925 4.765842 6.629416 13.070769 5.352399 29 C 5.996811 5.192573 7.265645 14.093531 6.018320 30 C 5.775303 5.144478 6.696964 13.864307 5.977337 31 C 4.814300 4.672329 5.349974 12.598187 5.273976 32 H 2.102766 2.151792 6.495115 9.967202 1.081817 33 H 3.240204 2.155150 6.100018 12.315446 3.151460 34 H 3.303002 5.074500 2.050101 8.275290 4.442560 35 H 5.138663 6.073225 3.319566 10.943709 6.146261 36 H 7.039219 8.959396 3.356770 7.705076 8.342488 37 H 7.253203 9.402987 4.089914 5.632317 8.509984 38 H 8.391274 10.627196 5.843193 3.491438 9.524572 39 H 6.502005 8.664647 4.875564 3.502994 7.448210 40 H 4.950142 7.113181 2.500541 5.650076 6.103027 41 H 4.064428 4.392958 5.071444 10.991729 4.406664 42 H 6.926714 5.888031 8.343891 15.120193 6.814255 43 H 6.576291 5.810230 7.431957 14.731206 6.747936 44 H 3.271898 3.984638 3.893512 10.739101 4.136767 45 H 2.535595 4.214265 2.623592 8.979066 3.773635 46 H 5.610421 6.923497 3.012673 9.692305 6.626535 47 H 6.652155 7.863461 3.494500 10.584803 7.723163 48 H 6.032412 6.835281 4.194352 11.369499 6.889485 11 12 13 14 15 11 C 0.000000 12 C 2.529320 0.000000 13 C 3.346263 1.551076 0.000000 14 C 4.741257 2.539197 1.562968 0.000000 15 C 5.833589 3.903312 2.549599 1.528640 0.000000 16 C 5.405708 2.907031 2.522516 1.501640 2.487746 17 C 7.157104 4.686429 4.814028 3.908972 4.693202 18 C 6.654502 4.272133 4.278734 3.669370 4.367452 19 C 10.435817 8.832932 8.952114 8.920932 9.290923 20 C 7.399209 5.240141 5.298424 4.932158 5.500248 21 C 8.475329 6.351717 6.580629 6.152998 6.771471 22 C 9.364479 7.416295 7.646023 7.351410 7.893568 23 C 9.310767 7.550819 7.656716 7.549435 7.965962 24 C 8.346126 6.648208 6.592697 6.599926 6.924900 25 C 7.341479 5.440218 5.327430 5.236311 5.617922 26 C 3.182448 2.510389 1.520632 2.537790 3.040216 27 C 3.588971 3.568513 2.536176 3.640234 3.724539 28 C 4.197596 4.703381 3.808159 4.787818 4.746271 29 C 4.467611 5.065992 4.350481 5.136830 5.201401 30 C 4.144071 4.385627 3.845094 4.422464 4.731501 31 C 3.500588 3.109427 2.555840 3.115476 3.680674 32 H 3.135285 4.468792 5.191025 6.646115 7.588019 33 H 1.081648 2.860052 3.546879 4.781188 5.846375 34 H 4.421817 2.642686 1.924218 2.491067 3.010281 35 H 4.835348 2.777714 2.164170 1.093344 2.148462 36 H 8.063283 5.637975 5.869556 4.944367 5.696881 37 H 8.770910 6.566503 6.895951 6.322912 7.029081 38 H 10.247977 8.311915 8.623871 8.284129 8.860050 39 H 8.550213 7.068931 6.913784 7.074046 7.282827 40 H 6.708170 4.891344 4.569545 4.608057 4.874488 41 H 3.932114 3.812311 2.735811 3.890736 3.857153 42 H 5.287891 6.111125 5.433987 6.189069 6.174646 43 H 4.785964 5.068497 4.692811 5.092383 5.447377 44 H 2.743603 1.090996 2.191577 2.772091 4.215178 45 H 3.320649 1.091587 2.178200 2.773183 4.170102 46 H 6.042468 4.186699 2.780548 2.166353 1.092891 47 H 6.781978 4.701181 3.504283 2.168958 1.091741 48 H 5.798624 4.247123 2.808290 2.171251 1.093178 16 17 18 19 20 16 C 0.000000 17 C 2.431765 0.000000 18 C 2.226808 1.374938 0.000000 19 C 7.730064 6.598238 5.688233 0.000000 20 C 3.590108 2.530324 1.463166 4.225114 0.000000 21 C 4.722121 3.005927 2.498077 3.711739 1.405328 22 C 5.976579 4.386483 3.767878 2.449486 2.425784 23 C 6.323829 5.201096 4.265987 1.422250 2.802865 24 C 5.537883 4.950085 3.761303 2.448324 2.427046 25 C 4.154647 3.775344 2.486018 3.711526 1.404993 26 C 3.860844 6.226911 5.772249 10.366707 6.802180 27 C 4.913894 7.285050 6.644688 10.717211 7.499478 28 C 6.160383 8.560485 7.990726 12.076448 8.880245 29 C 6.580181 8.961303 8.584811 13.060119 9.618943 30 C 5.838556 8.130710 7.935353 12.784331 9.093755 31 C 4.484135 6.762205 6.564593 11.501020 7.739622 32 H 6.870263 8.150898 7.263808 9.200354 7.403575 33 H 5.623499 7.475129 7.129267 11.301926 8.028152 34 H 2.527336 4.331415 3.318863 7.209423 3.926540 35 H 2.109856 4.237956 4.317452 9.789508 5.686915 36 H 3.490843 1.080572 2.218970 6.592223 2.935630 37 H 4.832552 2.701072 2.725799 4.577512 2.164975 38 H 6.865045 5.041855 4.641028 2.675709 3.408691 39 H 6.178486 5.894430 4.631464 2.674586 3.410344 40 H 3.774935 4.058308 2.690438 4.585783 2.154768 41 H 4.967560 7.245558 6.426390 10.025545 7.102125 42 H 7.645606 10.026238 9.665161 14.099465 10.697754 43 H 6.462812 8.648814 8.600870 13.633794 9.830308 44 H 3.215728 4.874961 4.761556 9.634652 5.877022 45 H 2.537513 3.865677 3.397566 7.883414 4.287452 46 H 2.775813 4.829983 4.220353 8.617554 5.120895 47 H 2.707051 4.519700 4.426727 9.465546 5.610509 48 H 3.440909 5.722724 5.421100 10.272811 6.547352 21 22 23 24 25 21 C 0.000000 22 C 1.383000 0.000000 23 C 2.412317 1.405754 0.000000 24 C 2.792859 2.432486 1.404124 0.000000 25 C 2.418185 2.791662 2.411444 1.384323 0.000000 26 C 8.097617 9.150559 9.103770 7.978770 6.752924 27 C 8.854458 9.784482 9.546535 8.308762 7.200215 28 C 10.232298 11.170793 10.922525 9.671186 8.579761 29 C 10.925911 11.961558 11.845048 10.656593 9.487570 30 C 10.331154 11.458681 11.500882 10.410038 9.160521 31 C 8.958791 10.103202 10.194277 9.148062 7.871613 32 H 8.345058 8.806508 8.403502 7.466607 6.926038 33 H 9.108216 10.089978 10.121573 9.166124 8.078809 34 H 5.301058 6.178999 5.973328 4.797997 3.608444 35 H 6.796365 8.066295 8.394854 7.533442 6.156888 36 H 2.892312 4.219615 5.267403 5.299988 4.310035 37 H 1.084886 2.130254 3.390310 3.877669 3.406919 38 H 2.144626 1.084528 2.162597 3.415153 3.876178 39 H 3.877703 3.415704 2.161376 1.084854 2.146633 40 H 3.400642 3.876053 3.394782 2.140230 1.084420 41 H 8.480895 9.298754 8.925529 7.629436 6.619702 42 H 12.008411 13.037714 12.899942 11.694738 10.543317 43 H 11.013320 12.191847 12.322744 11.285240 10.005595 44 H 6.885023 8.036337 8.319919 7.513724 6.270077 45 H 5.326269 6.386814 6.590190 5.788038 4.595061 46 H 6.454713 7.449603 7.355250 6.223121 4.997244 47 H 6.770204 7.934113 8.126594 7.197288 5.892954 48 H 7.837661 8.947276 8.969134 7.873543 6.591678 26 27 28 29 30 26 C 0.000000 27 C 1.396479 0.000000 28 C 2.409436 1.386495 0.000000 29 C 2.830224 2.432100 1.386719 0.000000 30 C 2.447239 2.788788 2.381945 1.390521 0.000000 31 C 1.396046 2.380011 2.720950 2.395146 1.385795 32 H 5.479718 5.382265 6.120716 6.879775 6.958748 33 H 3.049570 3.584186 3.944778 3.880902 3.384108 34 H 3.191632 3.614536 5.000265 5.881011 5.633391 35 H 2.720929 4.004628 4.950192 4.997459 4.037910 36 H 7.271290 8.355076 9.621546 9.983342 9.102687 37 H 8.405428 9.294428 10.649325 11.225787 10.510628 38 H 10.137654 10.816886 12.201892 12.958527 12.407612 39 H 8.198115 8.348172 9.669667 10.752887 10.645185 40 H 5.913718 6.243898 7.610894 8.577915 8.347224 41 H 2.150241 1.082655 2.146801 3.406141 3.871304 42 H 3.913808 3.408406 2.149844 1.083773 2.163147 43 H 3.413952 3.871957 3.379131 2.162821 1.083689 44 H 2.786113 4.032819 4.975322 5.037800 4.106724 45 H 3.458035 4.456329 5.680593 6.122763 5.442842 46 H 3.404875 3.778697 4.898430 5.611239 5.364626 47 H 4.033173 4.774088 5.711966 6.043942 5.474423 48 H 2.705260 3.217337 3.999686 4.357308 3.984894 31 32 33 34 35 31 C 0.000000 32 H 6.304300 0.000000 33 H 2.925539 4.167779 0.000000 34 H 4.428476 5.080252 4.985620 0.000000 35 H 2.767776 7.138144 4.650637 3.507374 0.000000 36 H 7.741084 8.976994 8.374972 5.377293 5.177588 37 H 9.125878 8.900684 9.317867 5.862061 6.814010 38 H 11.040584 9.654573 10.964075 7.222639 8.936705 39 H 9.450903 7.391208 9.419683 5.030346 8.070421 40 H 7.109861 6.384162 7.435781 2.728314 5.612925 41 H 3.370012 5.065295 4.198296 3.183344 4.502650 42 H 3.388804 7.620815 4.641372 6.935805 6.002550 43 H 2.137197 7.749034 3.872319 6.552843 4.507960 44 H 2.863731 5.173726 2.701610 3.610598 2.565457 45 H 4.127722 4.623891 3.802865 2.498523 3.153936 46 H 4.344516 7.364541 6.224589 2.554723 3.059238 47 H 4.466715 8.578145 6.744536 3.848237 2.506782 48 H 3.169620 7.768557 5.671835 3.652856 2.474299 36 37 38 39 40 36 H 0.000000 37 H 2.227035 0.000000 38 H 4.663773 2.452763 0.000000 39 H 6.322669 4.962499 4.311889 0.000000 40 H 4.798376 4.304631 4.960577 2.468993 0.000000 41 H 8.322975 9.032702 10.355823 7.560851 5.608722 42 H 11.042162 12.308247 14.037936 11.756243 9.617267 43 H 9.564162 11.105172 13.105002 11.577362 9.242240 44 H 5.746936 6.940147 8.867060 8.015759 5.803971 45 H 4.773727 5.534239 7.256049 6.305373 4.203718 46 H 5.847563 6.867828 8.461274 6.469099 4.155617 47 H 5.417488 6.921355 8.841556 7.640867 5.280977 48 H 6.723038 8.099549 9.925887 8.154237 5.776874 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.954580 2.519940 0.000000 44 H 4.512548 6.036754 4.583637 0.000000 45 H 4.519738 7.178385 6.105411 1.768424 0.000000 46 H 3.598920 6.580701 6.197321 4.737150 4.336603 47 H 4.934075 6.969011 6.056994 4.883479 4.841583 48 H 3.532378 5.263572 4.699063 4.466461 4.750760 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.773687 1.768743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407372 0.0716837 0.0643085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8097751239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.001179 0.006448 -0.000222 Rot= 1.000000 0.000193 0.000428 0.000105 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2419 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3360 2891. Error on total polarization charges = 0.01026 SCF Done: E(RM06L) = -1795.28923043 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000262543 0.000658954 -0.000555050 2 9 -0.000355684 0.001210224 0.000301237 3 9 -0.001052249 0.000254240 0.000595409 4 8 -0.001196206 -0.001010923 0.002293172 5 7 0.001642010 -0.000562068 0.001554178 6 7 -0.000303846 -0.002179986 0.001362474 7 7 -0.001189496 0.000751986 -0.000938551 8 7 -0.000065335 -0.000183105 -0.001451902 9 7 -0.000383869 0.000489860 -0.000909008 10 6 -0.003773655 0.000207718 -0.001602523 11 6 0.002755884 0.001342957 0.000410078 12 6 0.002197062 0.000233490 -0.000481230 13 6 -0.001106365 0.000366257 0.000276722 14 6 0.000164195 0.000059192 0.000549966 15 6 0.000358105 0.000041344 0.000331014 16 6 -0.000217127 -0.000932364 0.000272574 17 6 -0.000046414 -0.000059597 -0.000201666 18 6 0.000975693 -0.000331313 -0.000358062 19 6 0.000726068 -0.000990840 0.001938237 20 6 0.000496725 -0.000150500 0.000161255 21 6 0.000694237 -0.000189531 -0.001023694 22 6 0.000772804 -0.000095280 -0.000879096 23 6 0.000140274 0.000148930 -0.000338323 24 6 -0.001069033 0.000192122 0.000819879 25 6 -0.000916945 0.000313120 0.000147119 26 6 -0.000178491 -0.001343795 -0.000662916 27 6 -0.000070216 -0.000080262 0.000448739 28 6 0.000953345 -0.000006335 -0.000468527 29 6 0.000242640 -0.000138986 -0.000108277 30 6 0.000049324 -0.000147923 0.000220385 31 6 0.000140831 -0.000214100 -0.000169244 32 1 -0.000371283 -0.000087808 -0.000139005 33 1 0.000185234 0.000218747 -0.000375120 34 1 0.000591347 0.001306136 -0.000292475 35 1 0.000120876 -0.000050513 0.000036455 36 1 0.000123722 0.000004090 -0.000078894 37 1 -0.000301172 0.000196720 -0.000036317 38 1 0.000366682 -0.000154647 0.000116626 39 1 -0.000001595 -0.000035851 0.000342976 40 1 -0.000305369 0.000216302 -0.000059576 41 1 0.000074856 0.000053952 0.000098825 42 1 0.000113483 -0.000054007 0.000040999 43 1 -0.000200582 0.000062062 0.000063160 44 1 -0.000663372 0.000637457 -0.000807528 45 1 0.000412531 0.000096384 -0.000172943 46 1 -0.000312464 0.000017440 -0.000260386 47 1 -0.000265885 -0.000224175 -0.000014507 48 1 0.000311267 0.000144223 0.000003344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773655 RMS 0.000775165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266418 RMS 0.000687760 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.38D-04 DEPred=-3.29D-04 R=-7.23D-01 Trust test=-7.23D-01 RLast= 2.76D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00385 0.00416 0.00575 0.00789 Eigenvalues --- 0.01019 0.01229 0.01276 0.01428 0.01511 Eigenvalues --- 0.01678 0.01703 0.01758 0.01805 0.01852 Eigenvalues --- 0.01975 0.02046 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02173 0.02192 Eigenvalues --- 0.02198 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02317 0.02337 Eigenvalues --- 0.02426 0.02473 0.02516 0.04216 0.04425 Eigenvalues --- 0.04856 0.05334 0.05412 0.05586 0.05625 Eigenvalues --- 0.05852 0.06555 0.07267 0.09488 0.12516 Eigenvalues --- 0.15118 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16056 0.16389 Eigenvalues --- 0.17348 0.17749 0.19194 0.21837 0.22039 Eigenvalues --- 0.22363 0.22742 0.23308 0.23500 0.23723 Eigenvalues --- 0.23766 0.24317 0.24606 0.24914 0.24980 Eigenvalues --- 0.24994 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26276 0.27544 0.28271 0.29226 0.29551 Eigenvalues --- 0.30145 0.31900 0.33605 0.33995 0.34437 Eigenvalues --- 0.34442 0.34487 0.34538 0.34656 0.35096 Eigenvalues --- 0.35269 0.35393 0.35409 0.35442 0.35495 Eigenvalues --- 0.35533 0.35676 0.35697 0.35928 0.36077 Eigenvalues --- 0.36641 0.38421 0.41420 0.41751 0.42291 Eigenvalues --- 0.42970 0.43022 0.43789 0.45143 0.45625 Eigenvalues --- 0.46412 0.46662 0.46700 0.46929 0.47161 Eigenvalues --- 0.47672 0.48023 0.48506 0.48700 0.50995 Eigenvalues --- 0.52058 0.53005 0.53545 0.55305 0.58487 Eigenvalues --- 0.62174 0.63811 1.22219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.41516752D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38034 0.33790 0.28176 Iteration 1 RMS(Cart)= 0.11323240 RMS(Int)= 0.00122103 Iteration 2 RMS(Cart)= 0.00367576 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29594 -0.00057 0.00255 -0.00509 -0.00254 3.29340 R2 3.23315 0.00074 0.00238 -0.00268 -0.00030 3.23285 R3 2.56601 0.00072 0.00271 -0.00364 -0.00093 2.56508 R4 2.55065 -0.00123 -0.00582 0.00823 0.00241 2.55306 R5 2.66695 -0.00040 -0.00489 0.00719 0.00230 2.66925 R6 1.84241 -0.00096 -0.00293 0.00423 0.00130 1.84371 R7 2.57112 -0.00187 -0.00123 0.00017 -0.00107 2.57005 R8 2.54641 0.00157 0.00364 -0.00415 -0.00051 2.54590 R9 2.73888 -0.00106 -0.00533 0.00737 0.00204 2.74092 R10 2.50578 0.00001 -0.00023 0.00033 0.00010 2.50587 R11 2.56953 -0.00022 -0.00074 0.00091 0.00017 2.56970 R12 2.50606 -0.00327 -0.00497 0.00509 0.00012 2.50618 R13 2.47033 -0.00077 -0.00177 0.00263 0.00086 2.47119 R14 2.60751 -0.00071 -0.00123 0.00147 0.00023 2.60774 R15 2.21077 -0.00103 -0.00109 0.00133 0.00024 2.21101 R16 2.04434 -0.00040 -0.00047 0.00013 -0.00034 2.04399 R17 2.04402 0.00018 0.00078 -0.00101 -0.00024 2.04378 R18 2.93111 -0.00029 -0.00079 0.00114 0.00035 2.93146 R19 2.06168 0.00100 0.00178 -0.00153 0.00024 2.06193 R20 2.06280 -0.00020 0.00103 -0.00182 -0.00079 2.06201 R21 2.95358 -0.00059 -0.00040 0.00105 0.00065 2.95423 R22 2.87358 -0.00049 0.00031 -0.00206 -0.00176 2.87182 R23 2.88871 -0.00002 -0.00002 0.00006 0.00005 2.88876 R24 2.83769 -0.00180 -0.00205 0.00218 0.00012 2.83781 R25 2.06612 -0.00013 0.00111 -0.00162 -0.00051 2.06561 R26 2.06526 -0.00031 -0.00053 0.00048 -0.00006 2.06521 R27 2.06309 0.00034 0.00073 -0.00066 0.00008 2.06317 R28 2.06581 0.00004 0.00005 -0.00009 -0.00004 2.06576 R29 2.59826 0.00065 0.00023 -0.00007 0.00015 2.59841 R30 2.04199 -0.00013 -0.00004 -0.00013 -0.00018 2.04181 R31 2.76498 0.00034 0.00039 -0.00010 0.00029 2.76527 R32 2.68766 0.00108 0.00236 -0.00251 -0.00015 2.68751 R33 2.65568 -0.00079 -0.00166 0.00178 0.00012 2.65581 R34 2.65505 -0.00129 -0.00195 0.00178 -0.00017 2.65488 R35 2.61349 0.00057 0.00029 0.00012 0.00041 2.61390 R36 2.05014 0.00032 0.00111 -0.00134 -0.00023 2.04990 R37 2.65649 -0.00109 -0.00154 0.00127 -0.00027 2.65622 R38 2.04946 0.00004 0.00042 -0.00063 -0.00021 2.04925 R39 2.65341 -0.00070 -0.00137 0.00139 0.00002 2.65343 R40 2.61599 0.00066 0.00048 -0.00009 0.00039 2.61638 R41 2.05008 -0.00011 0.00019 -0.00046 -0.00027 2.04981 R42 2.04926 0.00001 0.00022 -0.00037 -0.00015 2.04911 R43 2.63896 -0.00039 -0.00056 0.00027 -0.00029 2.63868 R44 2.63815 0.00055 0.00014 0.00009 0.00023 2.63838 R45 2.62010 -0.00017 0.00057 -0.00112 -0.00056 2.61954 R46 2.04592 0.00006 -0.00009 0.00028 0.00019 2.04611 R47 2.62052 -0.00026 0.00051 -0.00101 -0.00050 2.62001 R48 2.62770 0.00024 0.00010 0.00018 0.00028 2.62798 R49 2.04803 -0.00005 0.00009 -0.00021 -0.00012 2.04792 R50 2.61877 -0.00016 -0.00039 0.00050 0.00011 2.61888 R51 2.04787 0.00016 0.00044 -0.00049 -0.00005 2.04783 A1 1.56146 -0.00107 -0.00176 0.00169 -0.00006 1.56139 A2 1.85073 -0.00005 0.00590 -0.00874 -0.00285 1.84788 A3 1.91150 0.00117 0.00061 0.00172 0.00234 1.91384 A4 2.10896 -0.00067 -0.00564 0.00720 0.00156 2.11052 A5 2.25905 -0.00050 0.00454 -0.00804 -0.00350 2.25555 A6 1.78311 -0.00280 -0.00320 -0.00094 -0.00414 1.77897 A7 1.78381 -0.00168 -0.00126 -0.00246 -0.00372 1.78008 A8 1.95311 -0.00009 0.00112 -0.00108 0.00004 1.95315 A9 2.01475 0.00286 0.00347 0.00127 0.00474 2.01949 A10 2.11812 -0.00148 -0.00151 -0.00116 -0.00267 2.11545 A11 2.15028 -0.00138 -0.00195 -0.00012 -0.00207 2.14820 A12 1.93157 0.00045 0.00035 0.00044 0.00079 1.93236 A13 2.13943 0.00018 0.00023 0.00055 0.00078 2.14021 A14 2.21200 -0.00063 -0.00049 -0.00116 -0.00165 2.21035 A15 1.95538 0.00114 -0.00087 0.00441 0.00354 1.95892 A16 1.89906 -0.00044 0.00435 -0.00803 -0.00369 1.89537 A17 1.86601 -0.00046 -0.00335 0.00326 -0.00009 1.86593 A18 1.93543 -0.00049 -0.00355 0.00489 0.00134 1.93677 A19 1.91640 -0.00023 0.00138 -0.00320 -0.00182 1.91459 A20 1.88914 0.00046 0.00221 -0.00163 0.00056 1.88970 A21 1.91542 -0.00069 0.00135 -0.00372 -0.00237 1.91305 A22 1.92915 -0.00097 -0.00351 0.00601 0.00251 1.93167 A23 1.86570 0.00093 -0.00023 -0.00109 -0.00133 1.86437 A24 1.90684 0.00183 0.00331 -0.00041 0.00290 1.90973 A25 1.91322 -0.00076 -0.00243 0.00369 0.00126 1.91447 A26 1.93320 -0.00040 0.00140 -0.00449 -0.00309 1.93011 A27 1.93920 0.00050 -0.00238 0.00258 0.00022 1.93942 A28 1.93346 -0.00048 -0.00376 0.00768 0.00394 1.93740 A29 1.88164 -0.00004 0.00224 -0.00403 -0.00181 1.87984 A30 1.92613 -0.00088 -0.00159 -0.00111 -0.00267 1.92347 A31 1.90098 -0.00022 0.00251 -0.00483 -0.00232 1.89866 A32 1.88063 0.00117 0.00333 -0.00070 0.00263 1.88325 A33 1.92597 0.00038 -0.00242 0.00435 0.00194 1.92790 A34 1.93077 0.00012 0.00270 -0.00340 -0.00071 1.93007 A35 1.93246 -0.00031 -0.00059 -0.00005 -0.00063 1.93183 A36 1.89384 -0.00017 0.00103 -0.00167 -0.00065 1.89319 A37 1.89295 -0.00015 -0.00180 0.00199 0.00019 1.89314 A38 1.88668 0.00012 0.00109 -0.00126 -0.00017 1.88651 A39 1.98574 0.00123 0.00050 -0.00002 0.00048 1.98622 A40 2.13178 0.00202 -0.00100 0.00350 0.00248 2.13426 A41 2.16560 -0.00326 0.00054 -0.00368 -0.00316 2.16244 A42 1.93107 0.00054 0.00074 0.00001 0.00075 1.93182 A43 2.10234 -0.00021 0.00151 -0.00273 -0.00122 2.10112 A44 2.24964 -0.00034 -0.00226 0.00275 0.00048 2.25012 A45 1.99337 -0.00062 -0.00060 -0.00062 -0.00122 1.99215 A46 2.08872 0.00022 -0.00040 0.00140 0.00100 2.08972 A47 2.20104 0.00040 0.00100 -0.00079 0.00022 2.20125 A48 2.11370 0.00047 0.00128 -0.00125 0.00003 2.11373 A49 2.09712 0.00008 -0.00005 0.00046 0.00041 2.09752 A50 2.07237 -0.00054 -0.00123 0.00079 -0.00044 2.07193 A51 2.11028 0.00034 0.00076 -0.00052 0.00024 2.11052 A52 2.09840 -0.00034 -0.00195 0.00217 0.00023 2.09863 A53 2.07447 0.00000 0.00117 -0.00163 -0.00047 2.07400 A54 2.09033 0.00044 0.00168 -0.00176 -0.00008 2.09025 A55 2.09849 0.00020 0.00190 -0.00221 -0.00031 2.09818 A56 2.09436 -0.00064 -0.00359 0.00397 0.00039 2.09475 A57 2.09489 0.00023 0.00096 -0.00085 0.00010 2.09499 A58 2.09524 0.00077 0.00263 -0.00284 -0.00021 2.09503 A59 2.09306 -0.00101 -0.00359 0.00369 0.00010 2.09316 A60 2.08947 0.00071 0.00287 -0.00311 -0.00024 2.08923 A61 2.09432 -0.00069 -0.00360 0.00397 0.00037 2.09469 A62 2.09939 -0.00002 0.00074 -0.00087 -0.00013 2.09926 A63 2.11087 0.00006 -0.00049 0.00091 0.00042 2.11128 A64 2.08286 -0.00041 -0.00233 0.00263 0.00030 2.08316 A65 2.08943 0.00035 0.00283 -0.00354 -0.00072 2.08872 A66 2.10700 -0.00122 -0.00175 0.00047 -0.00127 2.10572 A67 2.13519 0.00096 0.00055 0.00036 0.00092 2.13611 A68 2.04065 0.00026 0.00098 -0.00068 0.00031 2.04096 A69 2.09339 -0.00001 0.00043 -0.00096 -0.00053 2.09286 A70 2.09033 -0.00004 -0.00185 0.00275 0.00091 2.09124 A71 2.09946 0.00005 0.00138 -0.00176 -0.00037 2.09909 A72 2.06820 0.00011 0.00220 -0.00324 -0.00104 2.06716 A73 2.07583 -0.00015 -0.00039 0.00038 -0.00001 2.07582 A74 2.13915 0.00003 -0.00180 0.00285 0.00105 2.14020 A75 2.06143 0.00004 0.00140 -0.00212 -0.00071 2.06071 A76 2.10263 -0.00015 -0.00282 0.00407 0.00125 2.10388 A77 2.11913 0.00011 0.00142 -0.00195 -0.00053 2.11860 A78 2.08119 0.00010 -0.00015 0.00041 0.00026 2.08145 A79 2.11870 0.00009 0.00159 -0.00219 -0.00060 2.11810 A80 2.08329 -0.00019 -0.00144 0.00177 0.00034 2.08363 A81 2.07872 0.00095 0.00190 -0.00169 0.00021 2.07893 A82 2.05386 -0.00054 -0.00107 0.00114 0.00007 2.05393 A83 2.15054 -0.00042 -0.00084 0.00049 -0.00036 2.15018 A84 3.13292 0.00080 0.00644 0.00074 0.00718 3.14010 A85 3.14503 -0.00022 -0.00290 0.00384 0.00094 3.14597 D1 0.00256 -0.00004 -0.00274 0.00549 0.00275 0.00531 D2 3.13204 -0.00025 0.00257 -0.01181 -0.00926 3.12278 D3 0.00181 0.00005 0.00220 -0.00359 -0.00139 0.00042 D4 -3.12319 -0.00001 0.00299 -0.00525 -0.00226 -3.12545 D5 1.24098 0.00000 -0.05389 0.07224 0.01834 1.25932 D6 -0.86332 -0.00121 -0.05665 0.07132 0.01467 -0.84865 D7 -2.96862 -0.00074 -0.05620 0.07399 0.01779 -2.95083 D8 0.00734 0.00008 0.00241 -0.00286 -0.00044 0.00690 D9 3.06522 0.00008 -0.00261 0.00663 0.00401 3.06922 D10 -0.00918 -0.00011 -0.00247 0.00202 -0.00044 -0.00963 D11 -3.13122 -0.00012 -0.00827 0.01142 0.00316 -3.12805 D12 -3.05768 -0.00011 0.00385 -0.00956 -0.00573 -3.06341 D13 0.10347 -0.00012 -0.00195 -0.00016 -0.00212 0.10135 D14 -1.56524 0.00003 -0.01272 0.02438 0.01166 -1.55358 D15 2.57165 0.00019 -0.01069 0.02087 0.01019 2.58184 D16 0.53502 0.00012 -0.01370 0.02516 0.01146 0.54648 D17 1.47413 0.00011 -0.01926 0.03672 0.01746 1.49159 D18 -0.67216 0.00028 -0.01723 0.03322 0.01599 -0.65617 D19 -2.70879 0.00021 -0.02024 0.03750 0.01725 -2.69154 D20 -0.00342 -0.00004 -0.00173 0.00292 0.00119 -0.00223 D21 3.12849 0.00002 -0.00047 0.00116 0.00069 3.12919 D22 -0.00181 -0.00001 0.00034 -0.00177 -0.00143 -0.00324 D23 -3.13353 -0.00008 -0.00095 0.00003 -0.00093 -3.13445 D24 0.00652 0.00006 0.00127 -0.00022 0.00105 0.00757 D25 3.12754 0.00008 0.00738 -0.01008 -0.00270 3.12485 D26 -0.00619 0.00002 0.00246 -0.00576 -0.00330 -0.00949 D27 -3.13539 0.00019 -0.00296 0.01187 0.00889 -3.12651 D28 0.00771 0.00002 -0.00072 0.00294 0.00221 0.00993 D29 3.13892 0.00004 -0.00014 0.00173 0.00158 3.14050 D30 1.01476 0.00032 -0.03904 0.04272 0.00369 1.01844 D31 3.13252 -0.00015 -0.04040 0.04754 0.00713 3.13965 D32 -1.02929 0.00004 -0.03812 0.04406 0.00594 -1.02334 D33 3.14035 0.00021 -0.03659 0.03897 0.00238 -3.14046 D34 -1.02508 -0.00026 -0.03796 0.04379 0.00582 -1.01925 D35 1.09630 -0.00007 -0.03567 0.04031 0.00464 1.10094 D36 -1.05593 0.00033 -0.03521 0.03797 0.00276 -1.05317 D37 1.06183 -0.00014 -0.03658 0.04279 0.00620 1.06804 D38 -3.09998 0.00004 -0.03429 0.03930 0.00502 -3.09496 D39 -0.96706 -0.00082 -0.03383 -0.04804 -0.08187 -1.04892 D40 1.18055 -0.00193 -0.04013 -0.04221 -0.08235 1.09821 D41 -3.04885 -0.00082 -0.03690 -0.04114 -0.07804 -3.12689 D42 -3.07647 -0.00053 -0.03543 -0.04696 -0.08239 3.12432 D43 -0.92886 -0.00165 -0.04174 -0.04113 -0.08287 -1.01174 D44 1.12492 -0.00054 -0.03850 -0.04006 -0.07857 1.04636 D45 1.09748 -0.00052 -0.03546 -0.04843 -0.08388 1.01360 D46 -3.03810 -0.00164 -0.04176 -0.04260 -0.08436 -3.12246 D47 -0.98431 -0.00052 -0.03852 -0.04153 -0.08005 -1.06436 D48 -0.04042 0.00027 0.00318 0.01327 0.01646 -0.02396 D49 3.13041 0.00057 0.01100 0.00720 0.01820 -3.13457 D50 2.03460 -0.00043 0.00334 0.01022 0.01355 2.04815 D51 -1.07776 -0.00012 0.01116 0.00414 0.01530 -1.06246 D52 -2.14314 0.00109 0.00677 0.00924 0.01600 -2.12713 D53 1.02769 0.00140 0.01458 0.00316 0.01775 1.04544 D54 1.02420 -0.00035 -0.00800 0.01567 0.00767 1.03187 D55 3.12018 -0.00024 -0.00655 0.01421 0.00766 3.12784 D56 -1.07176 -0.00021 -0.00380 0.01038 0.00658 -1.06518 D57 -1.12762 0.00053 -0.00046 0.00483 0.00437 -1.12325 D58 0.96836 0.00065 0.00099 0.00337 0.00436 0.97272 D59 3.05961 0.00068 0.00373 -0.00046 0.00328 3.06289 D60 3.09439 -0.00024 -0.00511 0.00924 0.00413 3.09852 D61 -1.09282 -0.00013 -0.00366 0.00778 0.00412 -1.08870 D62 0.99843 -0.00009 -0.00091 0.00395 0.00304 1.00147 D63 2.34162 -0.00000 -0.00385 -0.00514 -0.00897 2.33264 D64 -0.81336 -0.00019 0.00202 -0.02422 -0.02218 -0.83555 D65 -1.78642 -0.00031 -0.01055 0.00273 -0.00783 -1.79425 D66 1.34178 -0.00050 -0.00468 -0.01636 -0.02104 1.32074 D67 0.28721 -0.00038 -0.00641 -0.00416 -0.01059 0.27662 D68 -2.86777 -0.00057 -0.00054 -0.02325 -0.02380 -2.89157 D69 -0.00568 -0.00005 -0.00135 0.00122 -0.00012 -0.00581 D70 -3.13611 -0.00008 -0.00196 0.00251 0.00055 -3.13556 D71 3.11753 0.00002 -0.00216 0.00299 0.00083 3.11836 D72 -0.01289 -0.00000 -0.00278 0.00428 0.00150 -0.01139 D73 3.00321 0.00004 -0.00683 0.01168 0.00485 3.00805 D74 -0.14110 0.00005 -0.00685 0.01177 0.00492 -0.13618 D75 -0.15011 0.00006 -0.00619 0.01031 0.00413 -0.14599 D76 2.98876 0.00007 -0.00621 0.01040 0.00420 2.99296 D77 3.13525 0.00001 -0.00153 0.00242 0.00089 3.13614 D78 -0.01508 -0.00003 -0.00386 0.00530 0.00144 -0.01364 D79 -0.00367 -0.00001 -0.00151 0.00233 0.00082 -0.00285 D80 3.12919 -0.00004 -0.00384 0.00521 0.00137 3.13056 D81 -3.13653 0.00000 0.00137 -0.00205 -0.00068 -3.13721 D82 -0.00285 0.00003 0.00218 -0.00297 -0.00079 -0.00364 D83 0.00241 0.00001 0.00135 -0.00196 -0.00061 0.00180 D84 3.13609 0.00005 0.00216 -0.00288 -0.00072 3.13537 D85 0.00267 -0.00001 0.00027 -0.00058 -0.00030 0.00237 D86 3.13945 -0.00001 -0.00029 0.00009 -0.00020 3.13925 D87 -3.13031 0.00003 0.00260 -0.00344 -0.00084 -3.13115 D88 0.00647 0.00002 0.00203 -0.00277 -0.00074 0.00573 D89 3.13957 0.00001 0.00124 -0.00186 -0.00063 3.13894 D90 -0.00038 0.00002 0.00114 -0.00158 -0.00044 -0.00082 D91 0.00278 0.00001 0.00178 -0.00251 -0.00073 0.00206 D92 -3.13717 0.00002 0.00169 -0.00223 -0.00054 -3.13770 D93 -3.14080 -0.00000 -0.00139 0.00222 0.00083 -3.13997 D94 0.00383 -0.00003 -0.00214 0.00291 0.00077 0.00460 D95 -0.00086 -0.00001 -0.00129 0.00194 0.00065 -0.00021 D96 -3.13941 -0.00003 -0.00205 0.00263 0.00059 -3.13883 D97 -0.00019 -0.00001 0.00004 -0.00015 -0.00012 -0.00031 D98 -3.13383 -0.00004 -0.00076 0.00075 -0.00001 -3.13384 D99 3.13836 0.00002 0.00079 -0.00084 -0.00006 3.13830 D100 0.00471 -0.00001 -0.00001 0.00006 0.00005 0.00477 D101 -3.10922 0.00008 0.00446 -0.00440 0.00006 -3.10915 D102 0.02881 0.00009 -0.00040 0.00266 0.00226 0.03106 D103 0.00467 -0.00020 -0.00295 0.00137 -0.00158 0.00309 D104 -3.14049 -0.00018 -0.00781 0.00843 0.00061 -3.13987 D105 -0.02042 0.00038 -0.00396 0.01056 0.00661 -0.01381 D106 3.10806 -0.00011 -0.00506 0.00550 0.00045 3.10851 D107 -3.13383 0.00070 0.00364 0.00469 0.00832 -3.12550 D108 -0.00534 0.00021 0.00253 -0.00037 0.00216 -0.00319 D109 3.13772 0.00009 0.00178 -0.00118 0.00059 3.13831 D110 -0.00069 0.00005 0.00143 -0.00160 -0.00017 -0.00086 D111 -0.00028 0.00008 0.00668 -0.00829 -0.00162 -0.00190 D112 -3.13870 0.00003 0.00634 -0.00871 -0.00238 -3.14108 D113 -3.14132 0.00006 0.00036 0.00032 0.00069 -3.14064 D114 0.00193 -0.00007 -0.00157 0.00120 -0.00038 0.00155 D115 -0.00292 0.00011 0.00071 0.00074 0.00145 -0.00147 D116 3.14033 -0.00002 -0.00122 0.00161 0.00039 3.14072 D117 0.00234 -0.00011 -0.00119 0.00029 -0.00090 0.00144 D118 -3.14114 -0.00023 -0.00111 -0.00168 -0.00278 3.13927 D119 -3.14093 0.00003 0.00077 -0.00059 0.00017 -3.14076 D120 -0.00122 -0.00009 0.00085 -0.00255 -0.00171 -0.00293 D121 3.13050 -0.00053 -0.00153 -0.00548 -0.00700 3.12350 D122 0.00184 -0.00005 -0.00046 -0.00046 -0.00092 0.00092 D123 -0.00925 -0.00042 -0.00161 -0.00355 -0.00516 -0.01441 D124 -3.13790 0.00006 -0.00054 0.00146 0.00092 -3.13698 Item Value Threshold Converged? Maximum Force 0.003266 0.000002 NO RMS Force 0.000688 0.000001 NO Maximum Displacement 0.441230 0.000006 NO RMS Displacement 0.113701 0.000004 NO Predicted change in Energy=-4.399114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931130 8.027748 6.730488 2 9 0 -1.978114 10.816238 2.879280 3 9 0 2.382384 9.442025 -0.047513 4 8 0 1.134397 8.410860 4.463730 5 7 0 1.131217 11.246008 4.999405 6 7 0 2.246920 11.013061 5.741414 7 7 0 2.610132 12.691840 4.250868 8 7 0 -0.464869 7.347952 6.524660 9 7 0 3.655245 4.083476 12.057060 10 6 0 3.094275 11.907028 5.250272 11 6 0 1.370951 12.237872 4.119766 12 6 0 -0.047731 10.413688 5.144621 13 6 0 -0.018061 9.183737 4.199764 14 6 0 -1.313027 8.334018 4.411845 15 6 0 -1.335485 7.122295 3.480160 16 6 0 -1.438387 7.891536 5.841396 17 6 0 -2.169255 7.316495 8.087076 18 6 0 -0.856323 7.019540 7.806531 19 6 0 2.886702 4.587429 11.332969 20 6 0 0.101950 6.397874 8.721160 21 6 0 -0.212823 6.196869 10.076019 22 6 0 0.693471 5.603016 10.935822 23 6 0 1.949251 5.195662 10.453304 24 6 0 2.277984 5.391906 9.102371 25 6 0 1.360859 5.986477 8.252494 26 6 0 0.085461 9.648948 2.756726 27 6 0 1.196202 9.315186 1.979175 28 6 0 1.293106 9.779863 0.676778 29 6 0 0.320218 10.576808 0.093155 30 6 0 -0.792865 10.914583 0.855332 31 6 0 -0.888741 10.449507 2.157291 32 1 0 4.099582 11.998816 5.638688 33 1 0 0.619624 12.601605 3.432091 34 1 0 0.973364 7.976188 5.322230 35 1 0 -2.170454 8.971467 4.180995 36 1 0 -2.724356 7.144840 8.998026 37 1 0 -1.173751 6.514318 10.466600 38 1 0 0.439425 5.455455 11.979684 39 1 0 3.245681 5.075761 8.727921 40 1 0 1.612448 6.131233 7.207724 41 1 0 1.979254 8.695067 2.397076 42 1 0 0.430863 10.922099 -0.928099 43 1 0 -1.584134 11.536271 0.453180 44 1 0 -0.931317 11.026669 4.960006 45 1 0 -0.074212 10.079269 6.182943 46 1 0 -0.464059 6.487273 3.658233 47 1 0 -2.236233 6.527820 3.645209 48 1 0 -1.324994 7.439314 2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849301 0.000000 3 F 8.727825 5.428492 0.000000 4 O 4.670491 4.240760 4.792921 0.000000 5 N 5.464111 3.787818 5.503740 2.885311 0.000000 6 N 6.058264 5.107001 5.999849 3.105098 1.360013 7 N 7.655577 5.143067 5.393445 4.533199 2.199529 8 N 2.566502 5.254303 7.462268 2.816888 4.479814 9 N 9.343981 12.700254 13.298681 9.096130 10.367404 10 C 7.317470 5.704433 5.886388 4.084478 2.086500 11 C 6.561168 3.843967 5.119177 3.849713 1.347231 12 C 4.064687 3.003364 5.814452 2.423295 1.450435 13 C 4.028257 2.872375 4.885510 1.412507 2.492634 14 C 2.843970 2.992075 5.896577 2.449180 3.846978 15 C 3.732367 3.797268 5.625671 2.954340 5.039616 16 C 1.742791 4.197537 7.188989 2.964267 4.308630 17 C 1.710750 6.277409 9.560693 5.023981 5.988981 18 C 2.545423 6.320690 8.834232 4.131955 5.449155 19 C 8.177151 11.572784 12.382924 8.054541 9.355877 20 C 3.977290 7.614208 9.558079 4.821180 6.198004 21 C 4.683363 8.732002 10.943127 6.181791 7.285070 22 C 6.058208 9.961070 11.756873 7.068690 8.202196 23 C 6.760043 10.216697 11.335183 6.846640 8.186628 24 C 6.301457 9.287874 10.006735 5.651448 7.240160 25 C 4.990437 7.959068 9.048451 4.503738 6.188537 26 C 5.245846 2.374010 3.630762 2.355205 2.945133 27 C 6.423967 3.624863 2.351719 2.644738 3.585259 28 C 7.586930 4.077496 1.351021 4.029934 4.567373 29 C 7.818131 3.619689 2.357976 4.945316 5.017653 30 C 6.886469 2.347521 3.614660 4.796197 4.580968 31 C 5.563308 1.357384 4.071418 3.683589 3.576626 32 H 8.148149 6.778732 6.466749 4.800654 3.128354 33 H 6.663892 3.200216 5.019753 4.346448 2.134442 34 H 4.151015 4.769183 5.741790 0.975650 3.289506 35 H 2.822968 2.265973 6.231376 3.363965 4.091987 36 H 2.442132 7.174614 10.638498 6.087087 6.904635 37 H 4.397429 8.759049 11.478856 6.705137 7.588938 38 H 6.747695 10.835120 12.818787 8.105983 9.095789 39 H 7.131407 9.718420 9.839603 5.810656 7.512971 40 H 4.946578 7.319620 8.012030 3.599269 5.591885 41 H 6.582982 4.515822 2.587755 2.250692 3.741468 42 H 8.850663 4.506719 2.602784 5.989416 5.977518 43 H 7.316334 2.561178 4.513294 5.765684 5.303352 44 H 4.015892 2.338693 6.210230 3.369854 2.074538 45 H 3.559568 3.883574 6.727520 2.683285 2.053071 46 H 4.230633 4.651781 5.528594 2.627560 5.195113 47 H 3.500231 4.363920 6.592451 3.946766 5.952719 48 H 4.624439 3.468201 4.890152 3.333492 5.206247 6 7 8 9 10 6 N 0.000000 7 N 2.274192 0.000000 8 N 4.626046 6.571370 0.000000 9 N 9.481029 11.667597 7.631487 0.000000 10 C 1.326050 1.359829 5.922562 10.385327 0.000000 11 C 2.212967 1.326214 5.750223 11.606584 2.087426 12 C 2.445574 3.612894 3.387809 10.077967 3.480435 13 C 3.294427 4.383696 2.995812 10.061955 4.266909 14 C 4.649543 5.865808 2.481065 10.059828 5.735301 15 C 5.751952 6.868894 3.174566 10.378103 6.756459 16 C 4.830673 6.477901 1.307696 8.892743 6.084294 17 C 6.218467 8.151893 2.312372 7.754868 7.538249 18 C 5.462877 7.538834 1.379958 6.858696 6.784483 19 C 8.541871 10.766342 6.478685 1.170015 9.519391 20 C 5.897435 8.117173 2.459379 5.395421 7.166021 21 C 6.930717 9.169847 3.741747 4.832484 8.175001 22 C 7.659221 9.930439 4.883125 3.512589 8.822126 23 C 7.492172 9.751905 5.088671 2.592182 8.568842 24 C 6.549381 8.771343 4.241929 3.512694 7.612609 25 C 5.688337 7.907945 2.858725 4.833253 6.860831 26 C 3.929513 4.226773 4.449131 11.411137 4.513276 27 C 4.259252 4.308315 5.224040 11.618151 4.584802 28 C 5.299158 4.794610 6.572853 12.943699 5.355921 29 C 5.983756 5.196503 7.239208 14.015020 6.005060 30 C 5.755327 5.125299 6.705946 13.853823 5.950656 31 C 4.795404 4.653303 5.373380 12.616639 5.249316 32 H 2.101101 2.150532 6.576451 10.200272 1.081635 33 H 3.241070 2.154219 6.192009 12.496543 3.148351 34 H 3.319677 5.105310 1.977128 8.228221 4.467095 35 H 5.110402 6.058057 3.322286 10.948225 6.121948 36 H 7.090997 9.042206 3.356200 7.709017 8.401224 37 H 7.366618 9.545411 4.091009 5.635401 8.631769 38 H 8.548101 10.807952 5.844363 3.497115 9.693091 39 H 6.720735 8.857346 4.877027 3.497934 7.667018 40 H 5.136620 7.264980 2.502445 5.646448 6.275926 41 H 4.077909 4.450702 4.982510 10.834713 4.438547 42 H 6.912940 5.890916 8.313873 15.025903 6.799715 43 H 6.551041 5.774914 7.460405 14.752805 6.710966 44 H 3.272915 3.977126 4.024757 10.936757 4.130941 45 H 2.540584 4.214753 2.780194 9.184968 3.774902 46 H 5.672019 6.949713 2.992853 9.658530 6.676082 47 H 6.679081 7.864427 3.478733 10.556683 7.741216 48 H 6.038956 6.809928 4.181072 11.343149 6.886334 11 12 13 14 15 11 C 0.000000 12 C 2.527970 0.000000 13 C 3.356112 1.551262 0.000000 14 C 4.746486 2.542236 1.563310 0.000000 15 C 5.822630 3.906662 2.550094 1.528664 0.000000 16 C 5.454083 2.963220 2.526275 1.501706 2.485509 17 C 7.245175 4.769854 4.819277 3.908427 4.685783 18 C 6.766385 4.388601 4.288962 3.668831 4.354037 19 C 10.623421 8.991765 8.969187 8.920572 9.269251 20 C 7.542464 5.379665 5.312105 4.931634 5.482617 21 C 8.630122 6.490570 6.594671 6.153106 6.754416 22 C 9.536190 7.565048 7.661744 7.351645 7.874755 23 C 9.488986 7.707000 7.673450 7.549236 7.945196 24 C 8.515651 6.803752 6.609491 6.599426 6.903670 25 C 7.493963 5.589562 5.343082 5.235571 5.597815 26 C 3.195761 2.510898 1.519702 2.534606 2.987711 27 C 3.626949 3.574091 2.534310 3.629987 3.670308 28 C 4.231079 4.707569 3.806042 4.778403 4.672378 29 C 4.480711 5.067476 4.349634 5.133097 5.113396 30 C 4.133972 4.382251 3.844655 4.424779 4.643878 31 C 3.486512 3.103662 2.555768 3.120629 3.608310 32 H 3.132044 4.467319 5.191354 6.650732 7.614437 33 H 1.081522 2.857464 3.560587 4.786163 5.817869 34 H 4.445890 2.648695 1.923806 2.486851 3.074596 35 H 4.818164 2.741264 2.162917 1.093076 2.146575 36 H 8.155240 5.718253 5.874050 4.943587 5.690019 37 H 8.917224 6.693016 6.909027 6.323825 7.014709 38 H 10.423398 8.458102 8.639244 8.284286 8.841412 39 H 8.720409 7.223577 6.930490 7.072946 7.260466 40 H 6.847251 5.035079 4.585212 4.607343 4.854611 41 H 3.986121 3.822477 2.734547 3.876695 3.825464 42 H 5.300563 6.112730 5.433085 6.185008 6.082043 43 H 4.761157 5.062642 4.692962 5.098917 5.357949 44 H 2.733762 1.091124 2.192806 2.774266 4.194929 45 H 3.317342 1.091169 2.176724 2.778012 4.199945 46 H 6.053896 4.218935 2.786232 2.167751 1.092861 47 H 6.770648 4.705077 3.504528 2.168500 1.091782 48 H 5.756384 4.222034 2.805153 2.170799 1.093155 16 17 18 19 20 16 C 0.000000 17 C 2.430621 0.000000 18 C 2.227315 1.375020 0.000000 19 C 7.731810 6.598964 5.688687 0.000000 20 C 3.591199 2.530672 1.463319 4.225411 0.000000 21 C 4.722916 3.006174 2.498291 3.711775 1.405392 22 C 5.977903 4.387090 3.768404 2.449368 2.426195 23 C 6.325624 5.201832 4.266519 1.422172 2.803240 24 C 5.540174 4.951041 3.761951 2.448119 2.427430 25 C 4.156732 3.775979 2.486362 3.711449 1.404901 26 C 3.863392 6.239929 5.770725 10.344944 6.792954 27 C 4.887186 7.254483 6.590973 10.616164 7.427144 28 C 6.140042 8.542169 7.941839 11.960574 8.807315 29 C 6.583741 8.984982 8.575230 12.992033 9.589245 30 C 5.866544 8.193827 7.968346 12.780961 9.114417 31 C 4.518622 6.827725 6.609056 11.524365 7.776990 32 H 6.897822 8.198601 7.352124 9.424679 7.540110 33 H 5.676699 7.574900 7.243865 11.480005 8.168752 34 H 2.468450 4.237408 3.230275 7.160554 3.847488 35 H 2.111659 4.242217 4.322206 9.795170 5.692126 36 H 3.489353 1.080478 2.219214 6.593655 2.936430 37 H 4.833143 2.701231 2.726166 4.577201 2.165070 38 H 6.865803 5.041932 4.641178 2.675981 3.408815 39 H 6.180704 5.895176 4.631811 2.674624 3.410436 40 H 3.777978 4.059481 2.691187 4.585269 2.154807 41 H 4.918259 7.175422 6.333252 9.876555 6.985371 42 H 7.648822 10.051586 9.653009 14.017596 10.662317 43 H 6.506782 8.742154 8.660389 13.661793 9.879550 44 H 3.295910 5.007639 4.915832 9.831365 6.053070 45 H 2.600731 3.955736 3.551010 8.090123 4.475070 46 H 2.772629 4.817671 4.200661 8.587117 5.095252 47 H 2.705461 4.511838 4.411637 9.439875 5.590105 48 H 3.439108 5.717056 5.409211 10.250007 6.530598 21 22 23 24 25 21 C 0.000000 22 C 1.383218 0.000000 23 C 2.412327 1.405612 0.000000 24 C 2.792861 2.432446 1.404136 0.000000 25 C 2.417846 2.791540 2.411464 1.384530 0.000000 26 C 8.098016 9.145319 9.085306 7.949640 6.726352 27 C 8.790229 9.708474 9.452429 8.203798 7.103658 28 C 10.171106 11.092953 10.817851 9.550643 8.472654 29 C 10.914466 11.934880 11.787416 10.577431 9.419602 30 C 10.373733 11.490788 11.504187 10.389597 9.145642 31 C 9.013769 10.151575 10.221590 9.156506 7.882312 32 H 8.482295 8.975939 8.607401 7.678971 7.104986 33 H 9.265818 10.261173 10.291420 9.321051 8.218616 34 H 5.212631 6.101041 5.917060 4.761304 3.563082 35 H 6.803089 8.073179 8.400627 7.538024 6.160962 36 H 2.892839 4.220642 5.268751 5.301611 4.311219 37 H 1.084762 2.130060 3.390010 3.877551 3.406629 38 H 2.144543 1.084417 2.162614 3.415152 3.875947 39 H 3.877564 3.415641 2.161494 1.084711 2.146622 40 H 3.400446 3.875854 3.394483 2.139913 1.084341 41 H 8.367338 9.171925 8.783482 7.480715 6.481111 42 H 11.993029 13.004393 12.830976 11.601950 10.464634 43 H 11.090029 12.258743 12.356804 11.290602 10.015114 44 H 7.072254 8.232030 8.513203 7.694762 6.441901 45 H 5.499844 6.573891 6.795587 6.002272 4.805562 46 H 6.429263 7.421933 7.325661 6.193325 4.968738 47 H 6.749743 7.911477 8.102042 7.172801 5.870196 48 H 7.821797 8.928973 8.947811 7.851117 6.571074 26 27 28 29 30 26 C 0.000000 27 C 1.396328 0.000000 28 C 2.408679 1.386202 0.000000 29 C 2.830309 2.432306 1.386452 0.000000 30 C 2.447159 2.788814 2.381333 1.390669 0.000000 31 C 1.396168 2.380210 2.720442 2.395506 1.385852 32 H 5.471815 5.387349 6.117239 6.859930 6.927633 33 H 3.075651 3.639225 4.000944 3.916369 3.388341 34 H 3.188779 3.608128 4.993567 5.876483 5.630888 35 H 2.752576 4.037392 4.992925 5.048862 4.090658 36 H 7.288309 8.327392 9.608670 10.017214 9.178512 37 H 8.417462 9.246508 10.610834 11.240291 10.577517 38 H 10.137733 10.746181 12.131981 12.943417 12.452783 39 H 8.158198 8.229134 9.526911 10.647959 10.600912 40 H 5.875151 6.135841 7.487840 8.488233 8.307759 41 H 2.150742 1.082755 2.146394 3.406083 3.871417 42 H 3.913842 3.408836 2.150301 1.083711 2.162914 43 H 3.414068 3.871970 3.378383 2.162577 1.083664 44 H 2.790410 4.042383 4.984840 5.045290 4.108537 45 H 3.456824 4.457515 5.681290 6.122797 5.440372 46 H 3.333298 3.684127 4.776804 5.481712 5.250280 47 H 3.990126 4.725112 5.643014 5.962116 5.395406 48 H 2.641211 3.175252 3.926904 4.246211 3.853953 31 32 33 34 35 31 C 0.000000 32 H 6.277249 0.000000 33 H 2.920926 4.164436 0.000000 34 H 4.427367 5.104402 5.009215 0.000000 35 H 2.814741 7.113583 4.639321 3.489498 0.000000 36 H 7.815750 9.022881 8.481634 5.279749 5.181424 37 H 9.198454 9.010910 9.473942 5.762960 6.822011 38 H 11.098827 9.819397 11.142768 7.138689 8.943901 39 H 9.441597 7.628971 9.569760 5.017432 8.073759 40 H 7.100022 6.563250 7.556906 2.714291 5.615904 41 H 3.370601 5.091032 4.263905 3.175709 4.525355 42 H 3.388855 7.598784 4.676284 6.931040 6.055961 43 H 2.137434 7.707663 3.855567 6.551537 4.562740 44 H 2.861841 5.168716 2.687074 3.614477 2.523127 45 H 4.123882 4.626168 3.796152 2.502237 3.103103 46 H 4.258224 7.424697 6.213740 2.655549 3.058805 47 H 4.405594 8.605133 6.715073 3.900216 2.502560 48 H 3.054204 7.777203 5.605970 3.729927 2.472683 36 37 38 39 40 36 H 0.000000 37 H 2.226802 0.000000 38 H 4.664099 2.452131 0.000000 39 H 6.324191 4.962240 4.311984 0.000000 40 H 4.800047 4.304640 4.960268 2.468292 0.000000 41 H 8.252254 8.933886 10.231937 7.401541 5.463527 42 H 11.079308 12.322439 14.017673 11.633640 9.515260 43 H 9.674666 11.209684 13.188306 11.555805 9.222605 44 H 5.881258 7.123388 9.066048 8.188882 5.957203 45 H 4.853744 5.680456 7.432744 6.521786 4.413841 46 H 5.835643 6.845309 8.433711 6.438654 4.127655 47 H 5.410326 6.903653 8.818877 7.615367 5.259387 48 H 6.717953 8.087063 9.907990 8.129603 5.755671 41 42 43 44 45 41 H 0.000000 42 H 4.291151 0.000000 43 H 4.954685 2.518998 0.000000 44 H 4.525085 6.044523 4.582286 0.000000 45 H 4.523884 7.178606 6.101877 1.768550 0.000000 46 H 3.526279 6.442283 6.084350 4.745424 4.407785 47 H 4.901543 6.880279 5.974853 4.865299 4.871059 48 H 3.535016 5.149445 4.558070 4.405067 4.752696 46 47 48 46 H 0.000000 47 H 1.772686 0.000000 48 H 1.773768 1.768649 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363548 0.0710355 0.0644692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.6639874546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.048888 0.000683 -0.004215 Rot= 0.999999 -0.000312 -0.000702 0.001301 Ang= -0.17 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2932 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3599 1032. Error on total polarization charges = 0.01027 SCF Done: E(RM06L) = -1795.28957978 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000408461 0.000863806 -0.000435737 2 9 -0.000917534 0.000450842 0.000534678 3 9 -0.001715271 0.000540805 0.000889088 4 8 -0.002399601 0.000146339 0.001097202 5 7 -0.000369543 -0.001694723 0.001439808 6 7 -0.000181411 -0.001067578 0.000235362 7 7 -0.001554198 -0.000601692 -0.000286626 8 7 -0.000425631 0.000591470 0.000104127 9 7 -0.000768547 0.000720212 -0.000849527 10 6 -0.001556138 0.000416025 -0.000799630 11 6 0.002337787 0.001809377 0.000160220 12 6 0.001716449 0.000084544 -0.000534202 13 6 0.000633403 -0.000023062 0.000232852 14 6 0.000730305 0.000053402 0.000275920 15 6 0.000108405 -0.000224830 0.000267985 16 6 0.000445406 -0.000355781 -0.000424570 17 6 0.000048217 -0.000199230 -0.000092401 18 6 0.000582890 -0.000139473 -0.000272980 19 6 0.001349231 -0.001370040 0.001649727 20 6 0.000484640 -0.000131420 0.000201270 21 6 0.000766842 -0.000247370 -0.000970015 22 6 0.000552870 0.000087951 -0.001163463 23 6 -0.000001739 0.000211704 -0.000096422 24 6 -0.001287745 0.000313450 0.000814214 25 6 -0.000735466 0.000230497 0.000161290 26 6 0.000107836 -0.000060712 -0.000698844 27 6 -0.000160223 -0.000169417 0.000240973 28 6 0.001772202 -0.000448031 -0.001070827 29 6 0.000059677 -0.000133381 -0.000027044 30 6 0.000082996 -0.000147543 0.000237127 31 6 0.000854448 0.000108490 -0.000404551 32 1 -0.000135902 -0.000028989 -0.000064316 33 1 -0.000028416 0.000059026 -0.000434982 34 1 0.000972237 -0.000108531 -0.000567882 35 1 -0.000348062 0.000452233 -0.000156762 36 1 0.000082035 -0.000105504 -0.000029310 37 1 -0.000338724 0.000294293 0.000001216 38 1 0.000376211 -0.000182433 0.000176613 39 1 0.000084228 -0.000061461 0.000327331 40 1 -0.000301154 0.000244433 -0.000168619 41 1 -0.000077043 0.000263120 0.000140053 42 1 0.000182315 -0.000070292 0.000022592 43 1 -0.000225686 0.000059619 0.000075299 44 1 -0.000468411 0.000307753 -0.000612718 45 1 0.000030788 -0.000452611 0.000713193 46 1 0.000107079 0.000176879 -0.000053508 47 1 -0.000176393 -0.000358701 0.000059850 48 1 0.000112803 -0.000103463 0.000156944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399601 RMS 0.000677094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528303 RMS 0.000475541 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= -3.49D-04 DEPred=-4.40D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.2426D-01 7.7545D-01 Trust test= 7.94D-01 RLast= 2.58D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00218 0.00385 0.00463 0.00614 0.00775 Eigenvalues --- 0.01082 0.01236 0.01325 0.01446 0.01518 Eigenvalues --- 0.01679 0.01708 0.01775 0.01805 0.01853 Eigenvalues --- 0.01979 0.02049 0.02053 0.02124 0.02132 Eigenvalues --- 0.02156 0.02170 0.02173 0.02175 0.02195 Eigenvalues --- 0.02208 0.02209 0.02218 0.02230 0.02235 Eigenvalues --- 0.02244 0.02255 0.02260 0.02315 0.02353 Eigenvalues --- 0.02436 0.02481 0.02516 0.04235 0.04456 Eigenvalues --- 0.04942 0.05317 0.05391 0.05606 0.05623 Eigenvalues --- 0.05897 0.06767 0.07356 0.09571 0.12475 Eigenvalues --- 0.15645 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16052 0.16199 0.16491 Eigenvalues --- 0.17576 0.18719 0.19602 0.21824 0.22024 Eigenvalues --- 0.22362 0.22823 0.23215 0.23520 0.23723 Eigenvalues --- 0.23756 0.24300 0.24606 0.24925 0.24983 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25146 Eigenvalues --- 0.26504 0.27330 0.28001 0.29274 0.29555 Eigenvalues --- 0.30085 0.31708 0.33666 0.34278 0.34438 Eigenvalues --- 0.34487 0.34520 0.34588 0.34776 0.35277 Eigenvalues --- 0.35354 0.35399 0.35425 0.35495 0.35530 Eigenvalues --- 0.35574 0.35693 0.35827 0.35932 0.36290 Eigenvalues --- 0.36823 0.40078 0.41440 0.42020 0.42291 Eigenvalues --- 0.42965 0.43046 0.44141 0.45142 0.46110 Eigenvalues --- 0.46503 0.46662 0.46726 0.46935 0.47177 Eigenvalues --- 0.47692 0.48021 0.48492 0.49031 0.50975 Eigenvalues --- 0.52887 0.53049 0.53559 0.56241 0.58809 Eigenvalues --- 0.63107 0.64375 1.22698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.05861341D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59443 0.21469 0.25791 -0.06703 Iteration 1 RMS(Cart)= 0.03536520 RMS(Int)= 0.00011471 Iteration 2 RMS(Cart)= 0.00032748 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29340 -0.00009 0.00156 -0.00096 0.00060 3.29400 R2 3.23285 0.00069 0.00037 0.00114 0.00151 3.23436 R3 2.56508 0.00114 0.00071 0.00089 0.00160 2.56668 R4 2.55306 -0.00199 -0.00176 -0.00125 -0.00301 2.55005 R5 2.66925 -0.00109 -0.00156 -0.00078 -0.00234 2.66691 R6 1.84371 -0.00061 -0.00106 -0.00021 -0.00127 1.84244 R7 2.57005 -0.00098 0.00050 -0.00152 -0.00102 2.56903 R8 2.54590 0.00133 0.00052 0.00151 0.00203 2.54793 R9 2.74092 -0.00186 -0.00158 -0.00172 -0.00330 2.73762 R10 2.50587 0.00005 -0.00006 0.00002 -0.00004 2.50583 R11 2.56970 -0.00037 -0.00016 -0.00038 -0.00054 2.56917 R12 2.50618 -0.00253 -0.00042 -0.00264 -0.00306 2.50312 R13 2.47119 -0.00063 -0.00073 -0.00015 -0.00088 2.47031 R14 2.60774 -0.00074 -0.00030 -0.00063 -0.00093 2.60682 R15 2.21101 -0.00134 -0.00022 -0.00051 -0.00073 2.21028 R16 2.04399 -0.00015 0.00016 -0.00047 -0.00031 2.04368 R17 2.04378 0.00031 0.00020 0.00036 0.00055 2.04433 R18 2.93146 -0.00105 -0.00037 -0.00122 -0.00159 2.92987 R19 2.06193 0.00065 0.00006 0.00117 0.00123 2.06316 R20 2.06201 0.00082 0.00047 0.00069 0.00116 2.06317 R21 2.95423 -0.00133 -0.00083 -0.00101 -0.00184 2.95239 R22 2.87182 0.00018 0.00118 -0.00096 0.00022 2.87204 R23 2.88876 0.00013 -0.00005 0.00021 0.00016 2.88892 R24 2.83781 -0.00128 -0.00074 -0.00123 -0.00197 2.83584 R25 2.06561 0.00057 0.00026 0.00069 0.00095 2.06656 R26 2.06521 -0.00003 -0.00004 -0.00016 -0.00019 2.06502 R27 2.06317 0.00035 0.00001 0.00059 0.00060 2.06377 R28 2.06576 -0.00018 0.00005 -0.00023 -0.00018 2.06558 R29 2.59841 0.00029 0.00006 0.00023 0.00029 2.59870 R30 2.04181 -0.00005 0.00010 -0.00017 -0.00007 2.04174 R31 2.76527 0.00011 -0.00014 0.00038 0.00024 2.76552 R32 2.68751 0.00115 0.00028 0.00144 0.00172 2.68924 R33 2.65581 -0.00087 -0.00020 -0.00100 -0.00121 2.65460 R34 2.65488 -0.00123 -0.00010 -0.00149 -0.00158 2.65329 R35 2.61390 0.00037 -0.00019 0.00057 0.00038 2.61428 R36 2.04990 0.00039 0.00022 0.00051 0.00073 2.05064 R37 2.65622 -0.00098 0.00001 -0.00128 -0.00127 2.65495 R38 2.04925 0.00011 0.00015 0.00008 0.00023 2.04949 R39 2.65343 -0.00071 -0.00012 -0.00087 -0.00099 2.65244 R40 2.61638 0.00047 -0.00016 0.00068 0.00051 2.61689 R41 2.04981 -0.00002 0.00016 -0.00013 0.00003 2.04984 R42 2.04911 0.00012 0.00010 0.00009 0.00019 2.04930 R43 2.63868 -0.00031 0.00016 -0.00060 -0.00044 2.63824 R44 2.63838 0.00008 -0.00002 0.00011 0.00009 2.63847 R45 2.61954 0.00005 0.00034 -0.00014 0.00020 2.61974 R46 2.04611 -0.00015 -0.00012 -0.00005 -0.00017 2.04594 R47 2.62001 -0.00014 0.00028 -0.00023 0.00004 2.62006 R48 2.62798 0.00026 -0.00016 0.00041 0.00025 2.62823 R49 2.04792 -0.00002 0.00007 -0.00007 -0.00000 2.04792 R50 2.61888 -0.00023 -0.00009 -0.00019 -0.00029 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D62 1.00147 0.00011 -0.00109 -0.00136 -0.00245 0.99902 D63 2.33264 -0.00028 0.00440 -0.00847 -0.00407 2.32858 D64 -0.83555 0.00007 0.01279 -0.00634 0.00644 -0.82910 D65 -1.79425 -0.00021 0.00141 -0.01002 -0.00861 -1.80286 D66 1.32074 0.00013 0.00979 -0.00789 0.00190 1.32265 D67 0.27662 0.00006 0.00409 -0.00838 -0.00429 0.27233 D68 -2.89157 0.00041 0.01247 -0.00626 0.00622 -2.88535 D69 -0.00581 -0.00017 -0.00028 -0.00340 -0.00368 -0.00949 D70 -3.13556 -0.00018 -0.00082 -0.00322 -0.00404 -3.13959 D71 3.11836 -0.00001 -0.00046 -0.00036 -0.00082 3.11753 D72 -0.01139 -0.00003 -0.00100 -0.00018 -0.00118 -0.01257 D73 3.00805 -0.00003 -0.00295 0.00067 -0.00228 3.00578 D74 -0.13618 -0.00001 -0.00290 0.00101 -0.00189 -0.13808 D75 -0.14599 -0.00001 -0.00237 0.00047 -0.00190 -0.14789 D76 2.99296 0.00001 -0.00233 0.00081 -0.00152 2.99144 D77 3.13614 -0.00001 -0.00058 0.00008 -0.00050 3.13564 D78 -0.01364 -0.00006 -0.00106 -0.00101 -0.00207 -0.01571 D79 -0.00285 -0.00003 -0.00062 -0.00026 -0.00088 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-3.13384 -0.00002 -0.00019 -0.00042 -0.00061 -3.13446 D99 3.13830 0.00001 0.00011 0.00027 0.00038 3.13869 D100 0.00477 -0.00001 -0.00013 -0.00003 -0.00016 0.00460 D101 -3.10915 -0.00001 0.00068 0.00070 0.00138 -3.10778 D102 0.03106 -0.00006 -0.00057 -0.00011 -0.00068 0.03039 D103 0.00309 -0.00011 -0.00026 -0.00268 -0.00293 0.00016 D104 -3.13987 -0.00016 -0.00151 -0.00348 -0.00499 3.13832 D105 -0.01381 0.00001 -0.00313 0.00199 -0.00114 -0.01495 D106 3.10851 0.00002 -0.00110 -0.00026 -0.00136 3.10715 D107 -3.12550 0.00012 -0.00219 0.00546 0.00328 -3.12223 D108 -0.00319 0.00012 -0.00016 0.00321 0.00306 -0.00013 D109 3.13831 0.00006 0.00013 0.00140 0.00153 3.13984 D110 -0.00086 0.00002 0.00055 0.00036 0.00091 0.00004 D111 -0.00190 0.00011 0.00138 0.00221 0.00359 0.00169 D112 -3.14108 0.00007 0.00180 0.00117 0.00297 -3.13810 D113 -3.14064 0.00002 0.00001 0.00056 0.00058 -3.14006 D114 0.00155 -0.00004 -0.00001 -0.00098 -0.00098 0.00057 D115 -0.00147 0.00006 -0.00041 0.00161 0.00120 -0.00027 D116 3.14072 -0.00000 -0.00043 0.00007 -0.00036 3.14036 D117 0.00144 -0.00005 -0.00001 -0.00113 -0.00114 0.00030 D118 3.13927 -0.00004 0.00072 -0.00188 -0.00117 3.13810 D119 -3.14076 0.00001 0.00001 0.00042 0.00043 -3.14033 D120 -0.00293 0.00001 0.00074 -0.00033 0.00041 -0.00252 D121 3.12350 -0.00004 0.00230 -0.00353 -0.00123 3.12227 D122 0.00092 -0.00005 0.00030 -0.00132 -0.00102 -0.00010 D123 -0.01441 -0.00004 0.00159 -0.00279 -0.00120 -0.01561 D124 -3.13698 -0.00005 -0.00042 -0.00058 -0.00100 -3.13799 Item Value Threshold Converged? Maximum Force 0.002528 0.000002 NO RMS Force 0.000476 0.000001 NO Maximum Displacement 0.159743 0.000006 NO RMS Displacement 0.035436 0.000004 NO Predicted change in Energy=-1.030940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939833 8.020161 6.709678 2 9 0 -1.972517 10.842936 2.900296 3 9 0 2.357628 9.461938 -0.067980 4 8 0 1.123398 8.382950 4.434835 5 7 0 1.135505 11.201138 5.022068 6 7 0 2.244348 10.943235 5.765118 7 7 0 2.630951 12.645112 4.304134 8 7 0 -0.470919 7.346341 6.509663 9 7 0 3.676348 4.151904 12.063339 10 6 0 3.100652 11.838844 5.292910 11 6 0 1.389725 12.205790 4.159529 12 6 0 -0.049832 10.377807 5.147769 13 6 0 -0.025796 9.162999 4.184718 14 6 0 -1.320290 8.312834 4.390633 15 6 0 -1.332115 7.094992 3.466621 16 6 0 -1.446945 7.877608 5.821201 17 6 0 -2.175351 7.318535 8.070811 18 6 0 -0.860483 7.026264 7.793689 19 6 0 2.899315 4.641451 11.339048 20 6 0 0.101758 6.417770 8.713204 21 6 0 -0.208954 6.227773 10.069925 22 6 0 0.701451 5.645693 10.933749 23 6 0 1.957942 5.238811 10.454657 24 6 0 2.282064 5.425577 9.101814 25 6 0 1.361392 6.008417 8.247218 26 6 0 0.075537 9.649155 2.748321 27 6 0 1.179745 9.315980 1.961679 28 6 0 1.277202 9.800181 0.666341 29 6 0 0.310939 10.617455 0.100029 30 6 0 -0.794626 10.957019 0.872521 31 6 0 -0.890847 10.472421 2.167153 32 1 0 4.104856 11.914284 5.687198 33 1 0 0.646738 12.586420 3.471479 34 1 0 0.973678 7.945353 5.293135 35 1 0 -2.178686 8.947470 4.153346 36 1 0 -2.729410 7.150383 8.983005 37 1 0 -1.170504 6.546419 10.459075 38 1 0 0.451065 5.506399 11.979757 39 1 0 3.251211 5.110779 8.729945 40 1 0 1.610003 6.146327 7.200706 41 1 0 1.957943 8.682546 2.368283 42 1 0 0.422564 10.977553 -0.915991 43 1 0 -1.580198 11.595061 0.484629 44 1 0 -0.928497 11.000168 4.967236 45 1 0 -0.083234 10.026824 6.181057 46 1 0 -0.455890 6.468719 3.651380 47 1 0 -2.228662 6.493826 3.632399 48 1 0 -1.319728 7.405385 2.418631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838921 0.000000 3 F 8.722297 5.428441 0.000000 4 O 4.670800 4.241584 4.791960 0.000000 5 N 5.438293 3.780215 5.516066 2.878745 0.000000 6 N 6.025969 5.098943 6.019311 3.095358 1.359474 7 N 7.629577 5.139116 5.415042 4.522811 2.199283 8 N 2.567017 5.244855 7.466044 2.814484 4.433170 9 N 9.348740 12.674421 13.308057 9.089190 10.282368 10 C 7.285399 5.696795 5.911083 4.072963 2.083705 11 C 6.539712 3.840275 5.131997 3.841982 1.348305 12 C 4.043534 2.994027 5.817106 2.421611 1.448689 13 C 4.021581 2.874309 4.884211 1.411270 2.490740 14 C 2.843686 3.007976 5.892940 2.445093 3.843428 15 C 3.736057 3.844207 5.631166 2.936974 5.036765 16 C 1.743108 4.195365 7.187999 2.963789 4.284100 17 C 1.711547 6.260733 9.559393 5.023450 5.944007 18 C 2.546882 6.304673 8.837114 4.130167 5.394018 19 C 8.181833 11.550138 12.395596 8.051140 9.276031 20 C 3.979076 7.594380 9.563739 4.817688 6.129741 21 C 4.686322 8.707093 10.946428 6.178527 7.212683 22 C 6.061338 9.934677 11.762002 7.064453 8.123998 23 C 6.763799 10.194268 11.345503 6.842538 8.107945 24 C 6.302570 9.268660 10.019133 5.645286 7.163521 25 C 4.991160 7.942110 9.058797 4.497701 6.116942 26 C 5.238170 2.375444 3.629675 2.354913 2.949933 27 C 6.418222 3.626204 2.351218 2.643903 3.594685 28 C 7.581146 4.079040 1.349428 4.029112 4.577675 29 C 7.810309 3.620291 2.356350 4.944052 5.024646 30 C 6.877460 2.347832 3.613380 4.795282 4.582984 31 C 5.553959 1.358230 4.070563 3.683131 3.575985 32 H 8.114019 6.771194 6.495297 4.788301 3.125383 33 H 6.648320 3.197887 5.021683 4.338712 2.135937 34 H 4.162663 4.775116 5.740810 0.974980 3.271055 35 H 2.823842 2.281541 6.217910 3.361797 4.100922 36 H 2.443114 7.155919 10.636802 6.086806 6.858222 37 H 4.400047 8.731462 11.478974 6.702708 7.519650 38 H 6.752105 10.806896 12.822996 8.102618 9.017092 39 H 7.132672 9.702050 9.855686 5.803676 7.437543 40 H 4.945034 7.306580 8.024090 3.590168 5.524738 41 H 6.578349 4.516507 2.588934 2.248746 3.749971 42 H 8.843230 4.507614 2.600132 5.987861 5.984883 43 H 7.306145 2.560284 4.512435 5.764652 5.302695 44 H 3.995250 2.320978 6.206301 3.368019 2.074488 45 H 3.530764 3.872831 6.732560 2.684692 2.051242 46 H 4.234399 4.690209 5.541559 2.602351 5.177558 47 H 3.507864 4.417731 6.598223 3.930522 5.950427 48 H 4.627719 3.531982 4.892401 3.315053 5.216684 6 7 8 9 10 6 N 0.000000 7 N 2.276031 0.000000 8 N 4.567787 6.524027 0.000000 9 N 9.372321 11.551307 7.632010 0.000000 10 C 1.326028 1.359545 5.866787 10.259590 0.000000 11 C 2.214123 1.324596 5.709586 11.513641 2.084819 12 C 2.442149 3.610953 3.349904 10.023542 3.475808 13 C 3.289447 4.381515 2.983915 10.044382 4.261797 14 C 4.638411 5.864163 2.479078 10.057343 5.726392 15 C 5.734383 6.871037 3.172529 10.375453 6.744545 16 C 4.798631 6.454442 1.307230 8.893441 6.054017 17 C 6.163475 8.103136 2.311503 7.759524 7.482388 18 C 5.394232 7.479208 1.379467 6.861100 6.716056 19 C 8.438612 10.659297 6.480576 1.169630 9.402063 20 C 5.810485 8.038438 2.458819 5.397708 7.076709 21 C 6.840004 9.082491 3.741027 4.835132 8.078211 22 C 7.560373 9.831919 4.882539 3.515308 8.713802 23 C 7.390147 9.650656 5.089600 2.592709 8.456350 24 C 6.448218 8.675317 4.241167 3.512393 7.503854 25 C 5.594003 7.823389 2.857709 4.834092 6.763641 26 C 3.934393 4.233964 4.444014 11.399788 4.518959 27 C 4.271708 4.321598 5.223824 11.616551 4.599111 28 C 5.314082 4.812464 6.574319 12.944130 5.374593 29 C 5.994784 5.212327 7.238433 14.008930 6.019992 30 C 5.759606 5.134219 6.702175 13.839567 5.957402 31 C 4.795463 4.657288 5.367132 12.599314 5.250669 32 H 2.100118 2.149272 6.517689 10.054518 1.081471 33 H 3.242405 2.152640 6.159395 12.415299 3.146136 34 H 3.290086 5.080591 1.981318 8.217685 4.436585 35 H 5.113132 6.068599 3.321493 10.947460 6.126178 36 H 7.034117 8.989847 3.355085 7.714472 8.341948 37 H 7.281926 9.461945 4.089883 5.639090 8.540597 38 H 8.449663 10.706461 5.844431 3.499156 9.583011 39 H 6.619782 8.760062 4.876643 3.494525 7.556635 40 H 5.047141 7.187953 2.499562 5.647363 6.185990 41 H 4.090382 4.461209 4.983557 10.838531 4.452127 42 H 6.925120 5.908251 8.314106 15.021305 6.816482 43 H 6.552526 5.781436 7.455411 14.734259 6.714861 44 H 3.272126 3.976835 3.992356 10.883841 4.128375 45 H 2.535834 4.212490 2.728236 9.124165 3.769529 46 H 5.637417 6.935596 2.990022 9.654226 6.646943 47 H 6.659846 7.867997 3.477800 10.556254 7.728396 48 H 6.034732 6.827717 4.178577 11.338709 6.888889 11 12 13 14 15 11 C 0.000000 12 C 2.527937 0.000000 13 C 3.356027 1.550421 0.000000 14 C 4.748968 2.539967 1.562336 0.000000 15 C 5.831706 3.904790 2.549271 1.528750 0.000000 16 C 5.435165 2.942182 2.519915 1.500663 2.483893 17 C 7.203691 4.735098 4.808778 3.906850 4.686106 18 C 6.715508 4.346365 4.276331 3.667080 4.353238 19 C 10.537722 8.940648 8.954613 8.919898 9.268224 20 C 7.476362 5.330778 5.297143 4.929311 5.480990 21 C 8.557175 6.440165 6.579115 6.151171 6.754050 22 C 9.455086 7.512316 7.645243 7.349384 7.873618 23 C 9.406929 7.655292 7.658107 7.547769 7.943711 24 C 8.437638 6.752540 6.593358 6.596092 6.899611 25 C 7.424112 5.539829 5.327249 5.232113 5.593723 26 C 3.202340 2.510777 1.519820 2.535995 3.003529 27 C 3.636707 3.576382 2.533503 3.627160 3.675197 28 C 4.242874 4.709339 3.805625 4.778024 4.687019 29 C 4.490672 5.066288 4.348968 5.136289 5.142112 30 C 4.139474 4.378122 3.844510 4.432284 4.683321 31 C 3.489289 3.098440 2.556065 3.129233 3.645595 32 H 3.129007 4.462418 5.185490 6.639558 7.597183 33 H 1.081814 2.858869 3.561015 4.793493 5.837094 34 H 4.428259 2.643017 1.926187 2.492356 3.062017 35 H 4.832209 2.750775 2.163879 1.093578 2.149407 36 H 8.111124 5.683788 5.863762 4.942347 5.690870 37 H 8.846894 6.644201 6.893794 6.322076 7.015801 38 H 10.340159 8.405806 8.623268 8.283030 8.841767 39 H 8.642512 7.174291 6.915081 7.069753 7.255795 40 H 6.783389 4.987487 4.568624 4.601834 4.847619 41 H 3.993079 3.824998 2.732305 3.869547 3.814597 42 H 5.310826 6.111632 5.432391 6.188580 6.112321 43 H 4.764276 5.056541 4.692734 5.108564 5.404113 44 H 2.734972 1.091777 2.191436 2.776281 4.202993 45 H 3.317239 1.091782 2.175973 2.770141 4.186108 46 H 6.048016 4.205358 2.780031 2.166666 1.092760 47 H 6.782118 4.704143 3.504591 2.169989 1.092099 48 H 5.780636 4.230381 2.807584 2.170773 1.093060 16 17 18 19 20 16 C 0.000000 17 C 2.429791 0.000000 18 C 2.226978 1.375172 0.000000 19 C 7.733648 6.603059 5.691483 0.000000 20 C 3.590722 2.531653 1.463448 4.228084 0.000000 21 C 4.722947 3.008810 2.498666 3.713277 1.404754 22 C 5.977892 4.389853 3.769031 2.450178 2.426223 23 C 6.326565 5.205006 4.268403 1.423084 2.805000 24 C 5.538987 4.951243 3.761514 2.449708 2.426768 25 C 4.155261 3.775723 2.485645 3.713922 1.404063 26 C 3.859912 6.231146 5.762935 10.336895 6.783978 27 C 4.885113 7.250376 6.589208 10.618060 7.425952 28 C 6.139206 8.538435 7.941246 11.964548 8.807631 29 C 6.582457 8.977633 8.570956 12.989529 9.584774 30 C 5.864958 8.182930 7.959757 12.770269 9.104097 31 C 4.516012 6.815433 6.598092 11.510395 7.763777 32 H 6.865508 8.139012 7.279054 9.289286 7.442659 33 H 5.663711 7.541131 7.201982 11.405932 8.113256 34 H 2.478480 4.245560 3.234446 7.153804 3.845859 35 H 2.112296 4.242638 4.322128 9.796030 5.691407 36 H 3.488635 1.080441 2.218731 6.597592 2.936839 37 H 4.833048 2.703643 2.725921 4.578939 2.164085 38 H 6.866796 5.045965 4.642555 2.674429 3.409250 39 H 6.179709 5.895441 4.631597 2.674233 3.409922 40 H 3.774294 4.057100 2.688720 4.588338 2.153168 41 H 4.915672 7.173805 6.334179 9.883888 6.988036 42 H 7.648169 10.044909 9.649737 14.016650 10.659078 43 H 6.505092 8.728863 8.649523 13.646873 9.866243 44 H 3.278479 4.974057 4.877025 9.781892 6.007667 45 H 2.570668 3.909342 3.494003 8.031358 4.412625 46 H 2.770430 4.817687 4.199199 8.584669 5.092703 47 H 2.704957 4.514698 4.412679 9.440333 5.590279 48 H 3.437538 5.717235 5.407947 10.247609 6.528220 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.412779 1.404938 0.000000 24 C 2.790328 2.429562 1.403610 0.000000 25 C 2.415857 2.790078 2.412665 1.384801 0.000000 26 C 8.086574 9.133494 9.076464 7.941929 6.719097 27 C 8.786875 9.705556 9.453020 8.205600 7.104996 28 C 10.168488 11.091029 10.820380 9.555318 8.476689 29 C 10.905890 11.926459 11.783920 10.577007 9.419309 30 C 10.358621 11.475049 11.493123 10.381913 9.139105 31 C 8.996434 10.133406 10.207301 9.144808 7.871919 32 H 8.375778 8.854642 8.479377 7.555494 6.997111 33 H 9.203483 10.191279 10.221125 9.254871 8.160180 34 H 5.212143 6.097465 5.910623 4.750493 3.553682 35 H 6.803125 8.072843 8.400737 7.535871 6.158732 36 H 2.895739 4.223779 5.271731 5.301315 4.310468 37 H 1.085150 2.130925 3.390728 3.875393 3.404740 38 H 2.145568 1.084541 2.160605 3.411986 3.874605 39 H 3.875044 3.412354 2.159530 1.084726 2.147137 40 H 3.398184 3.874494 3.396004 2.141345 1.084442 41 H 8.368790 9.174336 8.789127 7.486877 6.486040 42 H 11.985391 12.997033 12.828959 11.603387 10.466046 43 H 11.070953 12.238669 12.341872 11.279870 10.006065 44 H 7.023598 8.180857 8.463838 7.647124 6.396832 45 H 5.438005 6.511384 6.734622 5.941122 4.743792 46 H 6.427811 7.419549 7.322830 6.188034 4.963478 47 H 6.752166 7.912939 8.102218 7.169540 5.866913 48 H 7.820671 8.926865 8.945104 7.845857 6.566000 26 27 28 29 30 26 C 0.000000 27 C 1.396097 0.000000 28 C 2.408620 1.386307 0.000000 29 C 2.829571 2.431954 1.386475 0.000000 30 C 2.446695 2.788801 2.381860 1.390799 0.000000 31 C 1.396217 2.380531 2.721173 2.395481 1.385701 32 H 5.477520 5.402495 6.137920 6.876921 6.935589 33 H 3.078434 3.641342 4.003675 3.918707 3.389257 34 H 3.191500 3.608279 4.993969 5.877729 5.633725 35 H 2.747358 4.027190 4.982919 5.041474 4.088731 36 H 7.278933 8.322879 9.604232 10.008575 9.165905 37 H 8.404481 9.241205 10.605464 11.228439 10.559199 38 H 10.125357 10.742708 12.128992 12.933309 12.435099 39 H 8.152398 8.233111 9.534616 10.651016 10.596529 40 H 5.869252 6.138341 7.493953 8.491064 8.304873 41 H 2.149934 1.082662 2.146887 3.406094 3.871326 42 H 3.913088 3.408098 2.149509 1.083710 2.163504 43 H 3.413548 3.872102 3.379253 2.163338 1.083827 44 H 2.785121 4.039127 4.980238 5.037100 4.097130 45 H 3.457096 4.461341 5.684562 6.122346 5.436165 46 H 3.348597 3.692870 4.797156 5.514720 5.289767 47 H 4.005874 4.730021 5.658671 5.994291 5.439988 48 H 2.662698 3.179079 3.943299 4.283968 3.909001 31 32 33 34 35 31 C 0.000000 32 H 6.279071 0.000000 33 H 2.921374 4.161701 0.000000 34 H 4.431059 5.070697 4.996481 0.000000 35 H 2.815842 7.116009 4.657244 3.498680 0.000000 36 H 7.802056 8.959034 8.445460 5.287720 5.182512 37 H 9.178653 8.911464 9.413314 5.765542 6.822294 38 H 11.079228 9.695745 11.070492 7.136704 8.944791 39 H 9.432608 7.501646 9.503681 5.003362 8.071508 40 H 7.092672 6.464080 7.503987 2.698191 5.611325 41 H 3.370417 5.105738 4.263394 3.172851 4.513129 42 H 3.389098 7.618324 4.678526 6.931898 6.048629 43 H 2.136917 7.712877 3.855297 6.554722 4.563705 44 H 2.849631 5.166101 2.689768 3.613360 2.537510 45 H 4.118521 4.620227 3.798184 2.497597 3.109266 46 H 4.292056 7.389123 6.218876 2.630489 3.060099 47 H 4.445887 8.585861 6.738956 3.888439 2.508835 48 H 3.107071 7.774305 5.640798 3.716726 2.474888 36 37 38 39 40 36 H 0.000000 37 H 2.230189 0.000000 38 H 4.668901 2.454303 0.000000 39 H 6.323912 4.960093 4.307971 0.000000 40 H 4.797418 4.302122 4.959029 2.470728 0.000000 41 H 8.250657 8.933707 10.234208 7.409507 5.468618 42 H 11.071237 12.311171 14.008379 11.638916 9.520060 43 H 9.659102 11.186876 13.165706 11.548752 9.218014 44 H 5.847267 7.074937 9.014441 8.143270 5.915415 45 H 4.809062 5.621104 7.371882 6.463966 4.354881 46 H 5.836076 6.845540 8.432704 6.432606 4.119413 47 H 5.413945 6.908399 8.822378 7.610966 5.252516 48 H 6.718872 8.087573 9.907421 8.123508 5.747764 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954729 2.520736 0.000000 44 H 4.522992 6.036410 4.568630 0.000000 45 H 4.528877 7.178287 6.095044 1.770658 0.000000 46 H 3.517664 6.477820 6.129581 4.742242 4.381580 47 H 4.890414 6.915248 6.029225 4.876406 4.855985 48 H 3.518068 5.188031 4.621860 4.423902 4.749390 46 47 48 46 H 0.000000 47 H 1.773052 0.000000 48 H 1.772916 1.769275 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369325 0.0714744 0.0647002 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6593057533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.003868 0.000045 0.002626 Rot= 1.000000 0.000111 -0.000015 -0.000197 Ang= 0.03 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1356 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1275 223. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28968796 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015160 0.000039754 -0.000227283 2 9 -0.000518085 -0.000023874 0.000224934 3 9 -0.000729294 0.000252528 0.000388447 4 8 -0.000793756 0.000084274 0.000281764 5 7 -0.000664094 -0.001122754 0.000416516 6 7 -0.000047325 0.000177963 -0.000307566 7 7 -0.000626908 -0.000510601 0.000211970 8 7 -0.000230114 -0.000088662 -0.000134848 9 7 -0.000498989 0.000173990 -0.000270172 10 6 0.000277516 0.000226086 -0.000157869 11 6 0.000549838 0.000754925 0.000092142 12 6 0.000683049 0.000246909 -0.000091912 13 6 0.000434010 -0.000010956 0.000326048 14 6 0.000430234 -0.000001920 0.000047403 15 6 0.000006162 -0.000035167 0.000073066 16 6 -0.000156059 0.000022265 0.000024531 17 6 0.000114388 0.000103975 0.000169967 18 6 0.000122583 -0.000135915 -0.000122158 19 6 0.000880938 -0.000298568 0.000432892 20 6 0.000138565 -0.000055383 0.000102880 21 6 0.000277021 -0.000099909 -0.000301861 22 6 0.000097251 0.000067582 -0.000508062 23 6 -0.000152103 -0.000013634 0.000070688 24 6 -0.000494721 0.000122830 0.000240627 25 6 -0.000164059 0.000053167 0.000079809 26 6 0.000077993 -0.000026059 -0.000199293 27 6 -0.000076373 -0.000147286 0.000029319 28 6 0.000762207 -0.000237806 -0.000520013 29 6 -0.000001496 -0.000016375 0.000010710 30 6 0.000022385 -0.000072888 0.000078395 31 6 0.000438935 0.000001722 -0.000213515 32 1 0.000043397 0.000018690 0.000015463 33 1 -0.000084875 -0.000022772 -0.000143841 34 1 0.000183906 0.000161973 -0.000189946 35 1 -0.000193441 0.000274864 -0.000182575 36 1 0.000031988 -0.000021902 0.000022597 37 1 -0.000140846 0.000111789 0.000011517 38 1 0.000115855 -0.000068715 0.000081608 39 1 0.000062111 -0.000029957 0.000097774 40 1 -0.000075448 0.000058418 -0.000035768 41 1 -0.000055214 0.000113017 0.000081993 42 1 0.000070330 -0.000033867 0.000002055 43 1 -0.000093469 0.000023046 0.000033327 44 1 -0.000044609 0.000090732 -0.000262867 45 1 -0.000014533 -0.000100766 0.000202614 46 1 0.000022498 0.000109159 -0.000010295 47 1 -0.000048187 -0.000106014 0.000020526 48 1 0.000075998 -0.000007903 0.000008261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122754 RMS 0.000274687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857619 RMS 0.000159270 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= -1.08D-04 DEPred=-1.03D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 7.1352D-01 2.5692D-01 Trust test= 1.05D+00 RLast= 8.56D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00215 0.00385 0.00577 0.00613 0.00760 Eigenvalues --- 0.01064 0.01231 0.01299 0.01491 0.01586 Eigenvalues --- 0.01683 0.01730 0.01804 0.01821 0.01882 Eigenvalues --- 0.02032 0.02049 0.02063 0.02124 0.02133 Eigenvalues --- 0.02155 0.02171 0.02173 0.02174 0.02200 Eigenvalues --- 0.02207 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02258 0.02327 0.02430 Eigenvalues --- 0.02447 0.02491 0.02515 0.04275 0.04467 Eigenvalues --- 0.04978 0.05338 0.05380 0.05594 0.05618 Eigenvalues --- 0.05889 0.06980 0.07284 0.09539 0.12492 Eigenvalues --- 0.15606 0.15890 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16031 0.16074 0.16278 Eigenvalues --- 0.17389 0.18714 0.20649 0.21739 0.21982 Eigenvalues --- 0.22373 0.22809 0.23237 0.23516 0.23689 Eigenvalues --- 0.23780 0.23892 0.24577 0.24939 0.24948 Eigenvalues --- 0.24985 0.24995 0.24999 0.25000 0.25153 Eigenvalues --- 0.26495 0.27590 0.29118 0.29528 0.29815 Eigenvalues --- 0.30173 0.32458 0.33388 0.34119 0.34438 Eigenvalues --- 0.34489 0.34504 0.34576 0.34774 0.35218 Eigenvalues --- 0.35392 0.35402 0.35432 0.35483 0.35532 Eigenvalues --- 0.35658 0.35672 0.35906 0.35940 0.36412 Eigenvalues --- 0.37661 0.38290 0.41419 0.41631 0.42278 Eigenvalues --- 0.43060 0.43097 0.43885 0.45142 0.45289 Eigenvalues --- 0.46398 0.46667 0.46700 0.46932 0.47168 Eigenvalues --- 0.47646 0.48009 0.48473 0.48891 0.51153 Eigenvalues --- 0.52027 0.52986 0.53522 0.55359 0.58375 Eigenvalues --- 0.62505 0.64040 1.22070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.82568209D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81467 0.13712 0.07534 0.10890 -0.13603 Iteration 1 RMS(Cart)= 0.02999319 RMS(Int)= 0.00016759 Iteration 2 RMS(Cart)= 0.00027281 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29400 -0.00012 -0.00030 -0.00086 -0.00116 3.29284 R2 3.23436 0.00026 -0.00076 0.00209 0.00133 3.23568 R3 2.56668 0.00053 -0.00077 0.00216 0.00139 2.56807 R4 2.55005 -0.00086 0.00151 -0.00341 -0.00190 2.54815 R5 2.66691 -0.00062 0.00124 -0.00276 -0.00151 2.66540 R6 1.84244 -0.00027 0.00060 -0.00107 -0.00047 1.84198 R7 2.56903 -0.00004 0.00065 -0.00130 -0.00065 2.56839 R8 2.54793 0.00036 -0.00116 0.00232 0.00116 2.54909 R9 2.73762 -0.00072 0.00146 -0.00414 -0.00268 2.73494 R10 2.50583 0.00012 0.00006 0.00023 0.00028 2.50611 R11 2.56917 -0.00024 0.00023 -0.00095 -0.00071 2.56846 R12 2.50312 -0.00056 0.00171 -0.00366 -0.00195 2.50118 R13 2.47031 -0.00019 0.00033 -0.00070 -0.00036 2.46994 R14 2.60682 -0.00018 0.00036 -0.00108 -0.00073 2.60609 R15 2.21028 -0.00057 0.00034 -0.00106 -0.00072 2.20956 R16 2.04368 0.00005 0.00023 -0.00024 -0.00001 2.04367 R17 2.04433 0.00014 -0.00024 0.00083 0.00059 2.04492 R18 2.92987 -0.00022 0.00032 -0.00213 -0.00181 2.92806 R19 2.06316 0.00013 -0.00063 0.00153 0.00090 2.06406 R20 2.06317 0.00022 -0.00036 0.00152 0.00116 2.06433 R21 2.95239 -0.00029 -0.00003 -0.00233 -0.00236 2.95003 R22 2.87204 0.00002 0.00033 -0.00050 -0.00017 2.87188 R23 2.88892 -0.00003 -0.00005 0.00007 0.00002 2.88894 R24 2.83584 -0.00022 0.00041 -0.00206 -0.00165 2.83419 R25 2.06656 0.00035 -0.00043 0.00189 0.00145 2.06801 R26 2.06502 -0.00005 0.00015 -0.00031 -0.00016 2.06485 R27 2.06377 0.00010 -0.00029 0.00088 0.00059 2.06436 R28 2.06558 -0.00001 0.00005 -0.00023 -0.00019 2.06540 R29 2.59870 0.00003 -0.00003 0.00030 0.00027 2.59897 R30 2.04174 0.00001 0.00005 -0.00011 -0.00005 2.04169 R31 2.76552 0.00001 -0.00019 0.00035 0.00016 2.76568 R32 2.68924 0.00040 -0.00082 0.00251 0.00169 2.69093 R33 2.65460 -0.00032 0.00058 -0.00179 -0.00121 2.65339 R34 2.65329 -0.00035 0.00074 -0.00229 -0.00155 2.65174 R35 2.61428 0.00004 -0.00019 0.00057 0.00037 2.61465 R36 2.05064 0.00016 -0.00035 0.00106 0.00072 2.05135 R37 2.65495 -0.00028 0.00062 -0.00189 -0.00128 2.65367 R38 2.04949 0.00006 -0.00010 0.00032 0.00021 2.04970 R39 2.65244 -0.00026 0.00049 -0.00149 -0.00099 2.65145 R40 2.61689 0.00007 -0.00026 0.00074 0.00048 2.61737 R41 2.04984 0.00003 -0.00001 0.00002 0.00001 2.04985 R42 2.04930 0.00002 -0.00006 0.00019 0.00013 2.04943 R43 2.63824 -0.00009 0.00030 -0.00074 -0.00045 2.63780 R44 2.63847 -0.00006 -0.00001 -0.00008 -0.00008 2.63839 R45 2.61974 0.00008 -0.00008 0.00017 0.00009 2.61983 R46 2.04594 -0.00007 0.00001 -0.00031 -0.00030 2.04563 R47 2.62006 -0.00002 -0.00007 -0.00015 -0.00023 2.61983 R48 2.62823 0.00009 -0.00013 0.00056 0.00043 2.62866 R49 2.04792 -0.00001 -0.00000 -0.00006 -0.00006 2.04785 R50 2.61859 -0.00010 0.00012 -0.00046 -0.00033 2.61826 R51 2.04814 0.00007 -0.00015 0.00046 0.00032 2.04845 A1 1.56008 -0.00011 0.00043 -0.00128 -0.00086 1.55922 A2 1.85360 0.00019 -0.00217 0.00563 0.00347 1.85707 A3 1.91476 -0.00023 -0.00070 0.00084 0.00014 1.91490 A4 2.10846 0.00047 0.00152 0.00086 0.00237 2.11083 A5 2.25655 -0.00024 -0.00076 -0.00148 -0.00224 2.25431 A6 1.77618 0.00013 0.00196 -0.00306 -0.00110 1.77508 A7 1.77874 0.00029 0.00119 -0.00151 -0.00032 1.77841 A8 1.95375 0.00013 -0.00064 0.00120 0.00055 1.95431 A9 2.02243 -0.00020 -0.00217 0.00326 0.00109 2.02351 A10 2.11403 0.00011 0.00107 -0.00161 -0.00054 2.11350 A11 2.14669 0.00009 0.00110 -0.00164 -0.00054 2.14615 A12 1.93261 0.00001 -0.00027 0.00048 0.00021 1.93282 A13 2.14069 -0.00002 -0.00028 0.00062 0.00034 2.14103 A14 2.20969 0.00002 0.00053 -0.00101 -0.00049 2.20920 A15 1.95921 0.00016 -0.00056 0.00225 0.00169 1.96090 A16 1.89672 -0.00014 -0.00081 -0.00170 -0.00251 1.89421 A17 1.86487 0.00005 0.00119 0.00011 0.00130 1.86618 A18 1.93522 -0.00005 0.00069 -0.00143 -0.00075 1.93447 A19 1.91395 -0.00013 0.00029 -0.00199 -0.00170 1.91225 A20 1.89139 0.00010 -0.00081 0.00289 0.00208 1.89347 A21 1.91306 -0.00016 -0.00034 -0.00111 -0.00146 1.91160 A22 1.92897 0.00011 -0.00015 -0.00033 -0.00048 1.92849 A23 1.86504 0.00008 0.00086 0.00056 0.00142 1.86645 A24 1.90886 0.00002 -0.00069 -0.00054 -0.00123 1.90763 A25 1.91501 0.00027 0.00010 0.00353 0.00363 1.91864 A26 1.93251 -0.00032 0.00026 -0.00205 -0.00179 1.93072 A27 1.93932 0.00007 0.00029 -0.00004 0.00025 1.93957 A28 1.93199 -0.00000 -0.00003 -0.00295 -0.00298 1.92901 A29 1.88177 -0.00011 0.00004 -0.00063 -0.00059 1.88118 A30 1.92250 -0.00014 0.00050 -0.00254 -0.00204 1.92046 A31 1.90190 0.00007 -0.00065 0.00323 0.00258 1.90448 A32 1.88484 0.00012 -0.00019 0.00319 0.00300 1.88784 A33 1.92640 -0.00013 0.00069 -0.00202 -0.00134 1.92507 A34 1.93170 0.00009 -0.00086 0.00220 0.00134 1.93303 A35 1.93178 0.00001 0.00019 -0.00013 0.00005 1.93184 A36 1.89349 0.00003 -0.00022 0.00026 0.00004 1.89353 A37 1.89206 -0.00000 0.00054 -0.00152 -0.00098 1.89107 A38 1.88721 0.00001 -0.00034 0.00122 0.00088 1.88809 A39 1.98696 0.00007 0.00003 0.00071 0.00074 1.98770 A40 2.13467 0.00037 0.00031 0.00241 0.00273 2.13740 A41 2.16146 -0.00044 -0.00036 -0.00307 -0.00343 2.15802 A42 1.93258 -0.00001 -0.00036 0.00096 0.00060 1.93318 A43 2.10154 0.00005 -0.00028 0.00018 -0.00011 2.10143 A44 2.24898 -0.00004 0.00064 -0.00116 -0.00053 2.24846 A45 1.99136 -0.00009 0.00054 -0.00157 -0.00102 1.99034 A46 2.08937 0.00002 -0.00007 0.00021 0.00014 2.08951 A47 2.20239 0.00006 -0.00047 0.00137 0.00090 2.20330 A48 2.11489 0.00007 -0.00047 0.00130 0.00083 2.11572 A49 2.09737 0.00004 -0.00007 0.00024 0.00018 2.09755 A50 2.07092 -0.00011 0.00053 -0.00155 -0.00101 2.06991 A51 2.11112 0.00006 -0.00031 0.00084 0.00052 2.11164 A52 2.09743 -0.00009 0.00063 -0.00153 -0.00089 2.09654 A53 2.07460 0.00004 -0.00031 0.00067 0.00036 2.07495 A54 2.09148 0.00017 -0.00060 0.00186 0.00126 2.09274 A55 2.09941 0.00006 -0.00060 0.00156 0.00095 2.10036 A56 2.09228 -0.00023 0.00120 -0.00341 -0.00221 2.09007 A57 2.09584 0.00020 -0.00043 0.00173 0.00130 2.09714 A58 2.09680 0.00014 -0.00084 0.00206 0.00122 2.09803 A59 2.09054 -0.00034 0.00126 -0.00379 -0.00252 2.08802 A60 2.09126 0.00024 -0.00097 0.00284 0.00187 2.09313 A61 2.09223 -0.00024 0.00120 -0.00339 -0.00219 2.09004 A62 2.09969 -0.00000 -0.00023 0.00055 0.00032 2.10001 A63 2.11104 -0.00002 0.00008 -0.00020 -0.00012 2.11092 A64 2.08159 -0.00009 0.00074 -0.00184 -0.00111 2.08048 A65 2.09053 0.00011 -0.00082 0.00205 0.00123 2.09176 A66 2.10473 0.00004 0.00070 -0.00093 -0.00023 2.10450 A67 2.13632 -0.00014 -0.00017 -0.00019 -0.00036 2.13596 A68 2.04161 0.00010 -0.00048 0.00118 0.00070 2.04232 A69 2.09293 -0.00003 0.00002 -0.00034 -0.00031 2.09262 A70 2.09038 -0.00008 0.00046 -0.00100 -0.00055 2.08983 A71 2.09987 0.00011 -0.00047 0.00133 0.00086 2.10073 A72 2.06826 0.00015 -0.00055 0.00123 0.00069 2.06895 A73 2.07542 -0.00009 0.00016 -0.00076 -0.00060 2.07481 A74 2.13950 -0.00007 0.00039 -0.00047 -0.00008 2.13942 A75 2.06127 0.00004 -0.00033 0.00047 0.00013 2.06140 A76 2.10253 -0.00010 0.00071 -0.00139 -0.00069 2.10184 A77 2.11939 0.00006 -0.00037 0.00093 0.00055 2.11994 A78 2.08144 -0.00001 0.00003 -0.00002 0.00001 2.08145 A79 2.11895 0.00008 -0.00044 0.00108 0.00064 2.11959 A80 2.08279 -0.00007 0.00041 -0.00105 -0.00064 2.08214 A81 2.07988 0.00001 -0.00052 0.00086 0.00033 2.08021 A82 2.05353 0.00003 0.00016 0.00005 0.00020 2.05373 A83 2.14961 -0.00003 0.00037 -0.00082 -0.00045 2.14916 A84 3.14499 -0.00030 -0.00068 -0.01514 -0.01581 3.12918 A85 3.13949 0.00016 0.00042 0.00565 0.00607 3.14555 D1 -0.00099 0.00008 0.00095 0.00071 0.00166 0.00068 D2 3.12600 0.00007 0.00041 0.00409 0.00451 3.13051 D3 0.00581 -0.00009 -0.00096 -0.00143 -0.00239 0.00342 D4 -3.12262 -0.00002 -0.00081 0.00031 -0.00050 -3.12312 D5 1.24306 -0.00017 0.01060 -0.01025 0.00035 1.24341 D6 -0.86211 -0.00016 0.01177 -0.00866 0.00312 -0.85899 D7 -2.96606 0.00012 0.01103 -0.00633 0.00470 -2.96136 D8 0.00893 -0.00003 -0.00071 -0.00022 -0.00094 0.00799 D9 3.06962 -0.00002 -0.00009 0.00231 0.00224 3.07186 D10 -0.01088 0.00003 0.00086 0.00053 0.00139 -0.00949 D11 -3.13287 -0.00003 0.00216 -0.00401 -0.00185 -3.13472 D12 -3.06267 -0.00003 0.00001 -0.00244 -0.00242 -3.06509 D13 0.09853 -0.00009 0.00131 -0.00698 -0.00567 0.09286 D14 -1.55100 0.00009 0.00054 0.01634 0.01688 -1.53412 D15 2.58524 0.00014 0.00062 0.01786 0.01848 2.60372 D16 0.54776 0.00007 0.00135 0.01528 0.01663 0.56440 D17 1.49213 0.00012 0.00136 0.01957 0.02093 1.51306 D18 -0.65481 0.00017 0.00143 0.02110 0.02253 -0.63228 D19 -2.69229 0.00010 0.00216 0.01852 0.02068 -2.67161 D20 -0.00452 0.00002 0.00039 -0.00018 0.00021 -0.00431 D21 3.12925 0.00001 -0.00001 0.00061 0.00059 3.12985 D22 -0.00165 -0.00000 0.00009 0.00049 0.00058 -0.00107 D23 -3.13526 0.00001 0.00050 -0.00031 0.00019 -3.13507 D24 0.00742 -0.00002 -0.00056 -0.00060 -0.00116 0.00626 D25 3.12845 0.00004 -0.00193 0.00418 0.00226 3.13070 D26 -0.00416 -0.00005 -0.00066 0.00022 -0.00043 -0.00459 D27 -3.13088 -0.00005 -0.00011 -0.00327 -0.00338 -3.13426 D28 0.00886 -0.00002 -0.00011 -0.00139 -0.00149 0.00737 D29 3.13978 -0.00000 -0.00011 0.00020 0.00009 3.13987 D30 1.00976 0.00013 0.01296 0.00975 0.02270 1.03246 D31 3.12709 0.00017 0.01211 0.00831 0.02042 -3.13567 D32 -1.03316 -0.00004 0.01206 0.00766 0.01972 -1.01344 D33 3.13488 0.00003 0.01202 0.00810 0.02012 -3.12819 D34 -1.03098 0.00008 0.01117 0.00667 0.01784 -1.01314 D35 1.09196 -0.00013 0.01112 0.00602 0.01714 1.10909 D36 -1.06030 0.00005 0.01163 0.00951 0.02114 -1.03917 D37 1.05703 0.00009 0.01078 0.00807 0.01886 1.07589 D38 -3.10322 -0.00012 0.01073 0.00742 0.01816 -3.08507 D39 -1.02544 0.00001 -0.00251 0.00344 0.00092 -1.02452 D40 1.11656 -0.00013 -0.00168 -0.00191 -0.00360 1.11297 D41 -3.10850 -0.00004 -0.00192 -0.00010 -0.00201 -3.11051 D42 -3.13312 0.00013 -0.00154 0.00537 0.00383 -3.12929 D43 -0.99111 -0.00000 -0.00072 0.00002 -0.00069 -0.99181 D44 1.06701 0.00008 -0.00095 0.00184 0.00089 1.06790 D45 1.03772 -0.00002 -0.00139 0.00264 0.00125 1.03898 D46 -3.10346 -0.00016 -0.00056 -0.00271 -0.00327 -3.10673 D47 -1.04534 -0.00007 -0.00079 -0.00090 -0.00168 -1.04702 D48 -0.01738 -0.00006 0.00013 -0.01317 -0.01304 -0.03042 D49 -3.12344 -0.00014 -0.00171 -0.01539 -0.01711 -3.14055 D50 2.05542 -0.00006 0.00026 -0.01226 -0.01199 2.04343 D51 -1.05065 -0.00014 -0.00158 -0.01448 -0.01605 -1.06670 D52 -2.11907 -0.00006 -0.00036 -0.01194 -0.01230 -2.13137 D53 1.05805 -0.00014 -0.00220 -0.01416 -0.01636 1.04169 D54 1.02272 -0.00004 0.00211 -0.00889 -0.00678 1.01594 D55 3.11915 -0.00003 0.00173 -0.00846 -0.00673 3.11242 D56 -1.07197 0.00004 0.00087 -0.00559 -0.00472 -1.07669 D57 -1.12475 0.00001 0.00160 -0.00333 -0.00173 -1.12648 D58 0.97168 0.00002 0.00122 -0.00290 -0.00168 0.97000 D59 3.06375 0.00010 0.00036 -0.00003 0.00033 3.06408 D60 3.09371 -0.00009 0.00193 -0.00766 -0.00573 3.08798 D61 -1.09305 -0.00009 0.00155 -0.00723 -0.00568 -1.09873 D62 0.99902 -0.00001 0.00069 -0.00436 -0.00367 0.99535 D63 2.32858 -0.00012 0.00292 -0.02075 -0.01783 2.31075 D64 -0.82910 -0.00012 0.00233 -0.01699 -0.01466 -0.84376 D65 -1.80286 -0.00013 0.00363 -0.02458 -0.02096 -1.82381 D66 1.32265 -0.00014 0.00304 -0.02082 -0.01779 1.30486 D67 0.27233 -0.00006 0.00301 -0.02022 -0.01721 0.25512 D68 -2.88535 -0.00006 0.00242 -0.01646 -0.01404 -2.89939 D69 -0.00949 0.00008 0.00082 0.00190 0.00272 -0.00677 D70 -3.13959 0.00006 0.00082 0.00021 0.00102 -3.13857 D71 3.11753 0.00000 0.00064 -0.00001 0.00063 3.11816 D72 -0.01257 -0.00002 0.00064 -0.00171 -0.00107 -0.01364 D73 3.00578 -0.00001 0.00139 -0.00116 0.00023 3.00601 D74 -0.13808 -0.00002 0.00138 -0.00128 0.00010 -0.13797 D75 -0.14789 0.00001 0.00139 0.00062 0.00201 -0.14588 D76 2.99144 0.00001 0.00138 0.00049 0.00188 2.99332 D77 3.13564 -0.00002 0.00032 -0.00111 -0.00079 3.13485 D78 -0.01571 -0.00003 0.00106 -0.00302 -0.00196 -0.01767 D79 -0.00373 -0.00001 0.00033 -0.00100 -0.00066 -0.00439 D80 3.12811 -0.00003 0.00107 -0.00290 -0.00183 3.12628 D81 -3.13666 0.00002 -0.00032 0.00119 0.00087 -3.13579 D82 -0.00254 0.00002 -0.00049 0.00154 0.00105 -0.00149 D83 0.00273 0.00001 -0.00033 0.00108 0.00075 0.00348 D84 3.13685 0.00001 -0.00050 0.00142 0.00092 3.13777 D85 0.00234 0.00000 -0.00002 0.00007 0.00005 0.00239 D86 3.13901 0.00000 0.00015 -0.00027 -0.00013 3.13888 D87 -3.12961 0.00002 -0.00075 0.00196 0.00121 -3.12840 D88 0.00705 0.00002 -0.00058 0.00162 0.00103 0.00808 D89 3.13981 0.00000 -0.00031 0.00074 0.00043 3.14025 D90 0.00008 0.00000 -0.00031 0.00080 0.00050 0.00058 D91 0.00313 0.00001 -0.00047 0.00107 0.00060 0.00373 D92 -3.13660 0.00001 -0.00047 0.00113 0.00066 -3.13594 D93 -3.14079 -0.00001 0.00031 -0.00066 -0.00035 -3.14114 D94 0.00332 -0.00001 0.00055 -0.00131 -0.00076 0.00256 D95 -0.00106 -0.00000 0.00031 -0.00072 -0.00041 -0.00148 D96 -3.14013 -0.00001 0.00055 -0.00137 -0.00082 -3.14095 D97 -0.00037 -0.00000 0.00001 -0.00023 -0.00021 -0.00059 D98 -3.13446 -0.00000 0.00018 -0.00056 -0.00038 -3.13483 D99 3.13869 0.00000 -0.00023 0.00042 0.00019 3.13888 D100 0.00460 0.00000 -0.00006 0.00009 0.00003 0.00463 D101 -3.10778 -0.00004 -0.00099 -0.00245 -0.00344 -3.11122 D102 0.03039 -0.00008 0.00041 -0.00576 -0.00535 0.02504 D103 0.00016 0.00002 0.00076 -0.00037 0.00039 0.00055 D104 3.13832 -0.00002 0.00216 -0.00368 -0.00151 3.13681 D105 -0.01495 -0.00008 0.00069 -0.00210 -0.00141 -0.01636 D106 3.10715 0.00006 0.00097 0.00357 0.00454 3.11169 D107 -3.12223 -0.00015 -0.00112 -0.00421 -0.00532 -3.12755 D108 -0.00013 -0.00001 -0.00083 0.00146 0.00063 0.00050 D109 3.13984 -0.00000 -0.00053 0.00078 0.00025 3.14009 D110 0.00004 -0.00002 -0.00019 -0.00073 -0.00092 -0.00088 D111 0.00169 0.00004 -0.00195 0.00412 0.00217 0.00386 D112 -3.13810 0.00002 -0.00161 0.00260 0.00100 -3.13711 D113 -3.14006 -0.00002 -0.00001 -0.00075 -0.00076 -3.14083 D114 0.00057 0.00000 0.00053 -0.00077 -0.00024 0.00033 D115 -0.00027 -0.00001 -0.00035 0.00077 0.00041 0.00014 D116 3.14036 0.00001 0.00019 0.00074 0.00093 3.14129 D117 0.00030 0.00002 0.00030 0.00030 0.00059 0.00089 D118 3.13810 0.00005 0.00034 0.00144 0.00178 3.13989 D119 -3.14033 -0.00000 -0.00025 0.00032 0.00007 -3.14026 D120 -0.00252 0.00003 -0.00020 0.00146 0.00126 -0.00126 D121 3.12227 0.00013 0.00058 0.00415 0.00473 3.12700 D122 -0.00010 -0.00001 0.00031 -0.00144 -0.00114 -0.00124 D123 -0.01561 0.00010 0.00053 0.00303 0.00356 -0.01205 D124 -3.13799 -0.00004 0.00026 -0.00257 -0.00231 -3.14029 Item Value Threshold Converged? Maximum Force 0.000858 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.118901 0.000006 NO RMS Displacement 0.030038 0.000004 NO Predicted change in Energy=-3.924307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930067 8.059834 6.724499 2 9 0 -1.980781 10.810404 2.881850 3 9 0 2.389689 9.463194 -0.042648 4 8 0 1.124334 8.386145 4.454092 5 7 0 1.124335 11.219831 5.016193 6 7 0 2.251762 10.967507 5.732071 7 7 0 2.583035 12.695038 4.286787 8 7 0 -0.473956 7.345359 6.509729 9 7 0 3.651478 4.092887 12.052884 10 6 0 3.084520 11.882077 5.253713 11 6 0 1.345988 12.240913 4.163052 12 6 0 -0.048047 10.382617 5.154693 13 6 0 -0.020983 9.167196 4.194038 14 6 0 -1.317097 8.320883 4.396108 15 6 0 -1.325558 7.098221 3.478426 16 6 0 -1.446178 7.890278 5.826942 17 6 0 -2.165718 7.352062 8.083404 18 6 0 -0.858235 7.035516 7.797438 19 6 0 2.891405 4.596861 11.321146 20 6 0 0.101334 6.414327 8.711374 21 6 0 -0.200639 6.232814 10.070566 22 6 0 0.707077 5.637769 10.928682 23 6 0 1.952527 5.208434 10.442395 24 6 0 2.267243 5.387552 9.086843 25 6 0 1.349884 5.983579 8.237383 26 6 0 0.086806 9.646006 2.755738 27 6 0 1.200537 9.319541 1.980204 28 6 0 1.301302 9.793907 0.681433 29 6 0 0.328719 10.593499 0.101162 30 6 0 -0.786868 10.925632 0.862812 31 6 0 -0.885875 10.451973 2.161088 32 1 0 4.095937 11.966376 5.627205 33 1 0 0.583818 12.619709 3.494764 34 1 0 0.970459 7.948962 5.311585 35 1 0 -2.173301 8.957544 4.152859 36 1 0 -2.715280 7.196666 9.000534 37 1 0 -1.153538 6.569696 10.466633 38 1 0 0.463879 5.505025 11.977352 39 1 0 3.228521 5.056076 8.709072 40 1 0 1.591980 6.115699 7.188529 41 1 0 1.983739 8.700661 2.399005 42 1 0 0.443349 10.945300 -0.917390 43 1 0 -1.578997 11.548707 0.463621 44 1 0 -0.935010 10.995802 4.980572 45 1 0 -0.067456 10.031155 6.188822 46 1 0 -0.447667 6.475891 3.668020 47 1 0 -2.220687 6.494805 3.645737 48 1 0 -1.311077 7.403078 2.428941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820035 0.000000 3 F 8.721439 5.428505 0.000000 4 O 4.658261 4.241547 4.793936 0.000000 5 N 5.416832 3.790092 5.502614 2.888899 0.000000 6 N 6.024187 5.105180 5.969033 3.093179 1.359132 7 N 7.604068 5.133625 5.406127 4.552182 2.199108 8 N 2.566921 5.238184 7.457837 2.804178 4.449351 9 N 9.351208 12.686814 13.294142 9.086263 10.329318 10 C 7.276538 5.694865 5.863891 4.086963 2.082620 11 C 6.505927 3.841253 5.147129 3.872089 1.348921 12 C 4.020653 3.014014 5.813798 2.418930 1.447270 13 C 4.011515 2.874505 4.883489 1.410468 2.490181 14 C 2.844507 2.988507 5.894717 2.442991 3.840443 15 C 3.746484 3.816481 5.638627 2.934730 5.035312 16 C 1.742494 4.181688 7.186099 2.956033 4.283781 17 C 1.712249 6.249040 9.552033 5.006563 5.932274 18 C 2.548120 6.298643 8.826641 4.114942 5.401334 19 C 8.186018 11.557164 12.372095 8.039754 9.313362 20 C 3.980548 7.592368 9.548039 4.801983 6.147663 21 C 4.688704 8.706370 10.928048 6.159315 7.223058 22 C 6.063857 9.936410 11.740321 7.046133 8.141931 23 C 6.767049 10.198766 11.323878 6.829606 8.140421 24 C 6.303474 9.271190 9.998672 5.635617 7.203603 25 C 4.991756 7.941870 9.041450 4.487369 6.151851 26 C 5.231494 2.376267 3.628725 2.355445 2.943306 27 C 6.415379 3.627179 2.350882 2.645214 3.582477 28 C 7.578268 4.080094 1.348425 4.030641 4.566697 29 C 7.804341 3.621196 2.354966 4.945039 5.018250 30 C 6.867712 2.348450 3.612353 4.795725 4.581465 31 C 5.543083 1.358966 4.069822 3.683266 3.575217 32 H 8.113560 6.767551 6.428408 4.798404 3.124273 33 H 6.600836 3.197877 5.073267 4.374418 2.136952 34 H 4.150027 4.775070 5.742380 0.974732 3.287784 35 H 2.826997 2.255132 6.219231 3.360303 4.091173 36 H 2.443671 7.144011 10.629064 6.068577 6.841306 37 H 4.402287 8.729082 11.461752 6.681230 7.517962 38 H 6.755618 10.809790 12.800634 8.083099 9.030666 39 H 7.133674 9.705959 9.834579 5.798433 7.487111 40 H 4.944077 7.304271 8.008244 3.584796 5.566857 41 H 6.577694 4.516811 2.589965 2.249640 3.732890 42 H 8.837665 4.508750 2.598086 5.988809 5.978840 43 H 7.293574 2.560147 4.511777 5.764864 5.304910 44 H 3.954926 2.352157 6.215726 3.365768 2.071801 45 H 3.516760 3.899245 6.722452 2.671275 2.051433 46 H 4.244202 4.664387 5.544693 2.595797 5.176266 47 H 3.525806 4.389245 6.608410 3.926801 5.949218 48 H 4.637270 3.501928 4.903927 3.316456 5.214663 6 7 8 9 10 6 N 0.000000 7 N 2.276610 0.000000 8 N 4.599375 6.550247 0.000000 9 N 9.443108 11.638335 7.637038 0.000000 10 C 1.326179 1.359168 5.901029 10.354789 0.000000 11 C 2.214455 1.323565 5.725866 11.573896 2.083458 12 C 2.442250 3.608760 3.352978 10.041525 3.474357 13 C 3.282078 4.385793 2.981057 10.049729 4.258830 14 C 4.639631 5.861418 2.475869 10.059270 5.726414 15 C 5.731274 6.874220 3.158338 10.359742 6.744308 16 C 4.811767 6.456962 1.307038 8.897675 6.065498 17 C 6.173681 8.093970 2.310531 7.760075 7.489538 18 C 5.422027 7.496480 1.379082 6.863337 6.745740 19 C 8.498943 10.731159 6.483026 1.169248 9.482901 20 C 5.850815 8.073608 2.458662 5.399842 7.123981 21 C 6.874163 9.108308 3.740590 4.831944 8.118405 22 C 7.602428 9.871121 4.882401 3.509984 8.766349 23 C 7.446047 9.712790 5.091181 2.593175 8.528853 24 C 6.510808 8.748692 4.241308 3.519896 7.585491 25 C 5.650619 7.884893 2.857555 4.840466 6.833997 26 C 3.910493 4.227513 4.438455 11.400919 4.497352 27 C 4.230529 4.315740 5.217080 11.609648 4.564191 28 C 5.271590 4.801873 6.566275 12.935798 5.333485 29 C 5.961972 5.197872 7.229415 14.005083 5.983615 30 C 5.739748 5.119634 6.693574 13.842075 5.931479 31 C 4.781470 4.645780 5.360169 12.604490 5.231974 32 H 2.099933 2.148614 6.558702 10.172450 1.081466 33 H 3.243047 2.151707 6.166658 12.464295 3.145077 34 H 3.306079 5.116234 1.971350 8.215977 4.465646 35 H 5.110289 6.050581 3.322914 10.954604 6.116327 36 H 7.040852 8.973497 3.354065 7.712710 8.344424 37 H 7.304306 9.469545 4.089079 5.633734 8.564873 38 H 8.487565 10.739268 5.844763 3.487209 9.630258 39 H 6.690412 8.850255 4.877116 3.505382 7.652094 40 H 5.108485 7.258788 2.498185 5.656435 6.262771 41 H 4.039772 4.458467 4.977466 10.826372 4.413897 42 H 6.891022 5.892648 8.304405 15.015848 6.777599 43 H 6.539807 5.766557 7.446118 14.739679 6.693616 44 H 3.274305 3.968045 3.984549 10.895124 4.125131 45 H 2.542469 4.211783 2.735274 9.136779 3.772969 46 H 5.632214 6.945920 2.971864 9.632635 6.649632 47 H 6.660379 7.869535 3.460775 10.532410 7.730039 48 H 6.025748 6.827924 4.166165 11.322747 6.882008 11 12 13 14 15 11 C 0.000000 12 C 2.525857 0.000000 13 C 3.364120 1.549464 0.000000 14 C 4.744784 2.537063 1.561086 0.000000 15 C 5.835507 3.902455 2.548465 1.528762 0.000000 16 C 5.430723 2.935719 2.515567 1.499789 2.481417 17 C 7.183461 4.716581 4.798100 3.905755 4.687870 18 C 6.720382 4.340921 4.269607 3.664938 4.344674 19 C 10.585753 8.952122 8.953527 8.918295 9.249207 20 C 7.495699 5.331005 5.291462 4.926299 5.466944 21 C 8.566681 6.435056 6.570879 6.148656 6.743195 22 C 9.475414 7.511507 7.638216 7.346489 7.859442 23 C 9.447423 7.663828 7.655619 7.545552 7.925528 24 C 8.488874 6.765577 6.592513 6.592034 6.876695 25 C 7.466888 5.550560 5.325723 5.227921 5.572080 26 C 3.209301 2.513119 1.519732 2.533320 3.001376 27 C 3.649712 3.573021 2.533058 3.629380 3.682402 28 C 4.255762 4.709287 3.805207 4.777513 4.689380 29 C 4.499751 5.071943 4.348364 5.130308 5.134151 30 C 4.143745 4.388731 3.843923 4.421543 4.666979 31 C 3.491329 3.109411 2.555694 3.118143 3.629924 32 H 3.127512 4.461409 5.180580 6.641247 7.596630 33 H 1.082126 2.856431 3.574159 4.786002 5.842329 34 H 4.458811 2.642849 1.927684 2.491855 3.058746 35 H 4.813109 2.747947 2.162897 1.094346 2.151885 36 H 8.083289 5.661705 5.851891 4.941611 5.695147 37 H 8.839992 6.631529 6.882959 6.320180 7.010276 38 H 10.354399 8.402478 8.615484 8.281074 8.830181 39 H 8.708164 7.193160 6.917089 7.065640 7.229775 40 H 6.836101 5.003276 4.569492 4.595996 4.821021 41 H 4.006492 3.814571 2.731065 3.876619 3.832024 42 H 5.320175 6.117866 5.431755 6.182233 6.103462 43 H 4.766600 5.070476 4.692016 5.094300 5.381459 44 H 2.724260 1.092254 2.190406 2.764559 4.195248 45 H 3.314302 1.092394 2.174338 2.774970 4.187024 46 H 6.057865 4.199095 2.775226 2.165644 1.092673 47 H 6.782812 4.702381 3.504426 2.171195 1.092411 48 H 5.785480 4.231149 2.809274 2.170748 1.092962 16 17 18 19 20 16 C 0.000000 17 C 2.428793 0.000000 18 C 2.226915 1.375314 0.000000 19 C 7.736116 6.606708 5.694151 0.000000 20 C 3.590706 2.532433 1.463532 4.230672 0.000000 21 C 4.723017 3.010492 2.498774 3.714974 1.404114 22 C 5.978131 4.391737 3.769427 2.451287 2.426195 23 C 6.328181 5.207678 4.270176 1.423980 2.806693 24 C 5.538960 4.951497 3.761244 2.450894 2.426191 25 C 4.154959 3.775700 2.485138 3.716029 1.403242 26 C 3.855505 6.222545 5.755563 10.330821 6.775954 27 C 4.883164 7.242355 6.579934 10.602639 7.413310 28 C 6.135855 8.530651 7.931574 11.947436 8.794398 29 C 6.575882 8.969131 8.561587 12.977483 9.573554 30 C 5.855822 8.173651 7.951549 12.765570 9.096191 31 C 4.507184 6.805973 6.591008 11.508990 7.757797 32 H 6.882551 8.156784 7.318956 9.390507 7.502946 33 H 5.650439 7.507575 7.195536 11.443046 8.121119 34 H 2.471674 4.227869 3.218380 7.144329 3.830019 35 H 2.114314 4.245800 4.325107 9.800569 5.694030 36 H 3.487607 1.080414 2.218564 6.601451 2.937514 37 H 4.832836 2.704881 2.725581 4.580812 2.163280 38 H 6.867698 5.048678 4.643497 2.673622 3.409528 39 H 6.179982 5.895831 4.631504 2.673472 3.409420 40 H 3.772725 4.055822 2.687079 4.590632 2.151804 41 H 4.916483 7.165829 6.323971 9.862537 6.972573 42 H 7.641302 10.036578 9.639957 14.002765 10.647056 43 H 6.493609 8.718782 8.641370 13.645457 9.859553 44 H 3.259129 4.941564 4.860504 9.787277 5.998567 45 H 2.572001 3.894828 3.490965 8.039102 4.412845 46 H 2.767392 4.818194 4.187343 8.558650 5.073520 47 H 2.702751 4.520044 4.402870 9.415284 5.573054 48 H 3.435408 5.718913 5.400086 10.227757 6.514714 21 22 23 24 25 21 C 0.000000 22 C 1.383614 0.000000 23 C 2.413241 1.404262 0.000000 24 C 2.787941 2.426746 1.403086 0.000000 25 C 2.413876 2.788526 2.413733 1.385055 0.000000 26 C 8.077079 9.124018 9.069600 7.935466 6.712463 27 C 8.771838 9.688870 9.437975 8.191625 7.092477 28 C 10.153474 11.073965 10.804029 9.539388 8.462466 29 C 10.894255 11.913757 11.771864 10.564195 9.407030 30 C 10.351276 11.468003 11.487342 10.374613 9.130930 31 C 8.990589 10.128413 10.204473 9.140929 7.866798 32 H 8.430762 8.924197 8.570300 7.654681 7.081503 33 H 9.200487 10.199304 10.250363 9.295663 8.192527 34 H 5.192738 6.079700 5.899165 4.742893 3.544993 35 H 6.806968 8.076463 8.404555 7.537073 6.159597 36 H 2.897827 4.226162 5.274510 5.301498 4.310399 37 H 1.085530 2.131634 3.391351 3.873374 3.402971 38 H 2.146414 1.084654 2.158734 3.408953 3.873163 39 H 3.872662 3.409210 2.157726 1.084732 2.147564 40 H 3.396077 3.873011 3.397171 2.142376 1.084509 41 H 8.349528 9.152408 8.768851 7.468885 6.470778 42 H 11.973196 12.983407 12.815380 11.588780 10.452289 43 H 11.065802 12.234493 12.338827 11.274455 9.999018 44 H 7.009522 8.172208 8.465401 7.652996 6.399214 45 H 5.432593 6.509071 6.740315 5.950831 4.752717 46 H 6.411919 7.399533 7.297913 6.157829 4.934839 47 H 6.740004 7.896049 8.078677 7.139549 5.838967 48 H 7.810059 8.912623 8.926534 7.822683 6.544744 26 27 28 29 30 26 C 0.000000 27 C 1.395861 0.000000 28 C 2.408239 1.386356 0.000000 29 C 2.828964 2.431837 1.386354 0.000000 30 C 2.446205 2.788883 2.382048 1.391028 0.000000 31 C 1.396174 2.380806 2.721429 2.395530 1.385524 32 H 5.450006 5.356276 6.081963 6.827436 6.901042 33 H 3.104206 3.683116 4.051515 3.960700 3.416995 34 H 3.192673 3.609644 4.995157 5.878258 5.633857 35 H 2.744816 4.029176 4.982285 5.035146 4.076760 36 H 7.269693 8.314160 9.596147 10.000161 9.156772 37 H 8.394048 9.226202 10.591124 11.217445 10.551871 38 H 10.115734 10.725491 12.111712 12.921096 12.429012 39 H 8.147393 8.219947 9.518625 10.638046 10.589562 40 H 5.863297 6.127355 7.480375 8.478047 8.295123 41 H 2.149253 1.082503 2.147315 3.406172 3.871259 42 H 3.912437 3.407708 2.148959 1.083676 2.164011 43 H 3.413059 3.872339 3.379775 2.164065 1.083994 44 H 2.795701 4.046310 4.992819 5.056432 4.121021 45 H 3.458063 4.452715 5.679888 6.126401 5.448305 46 H 3.341788 3.694813 4.794562 5.502721 5.271094 47 H 4.005832 4.738978 5.663531 5.988553 5.425194 48 H 2.663006 3.190988 3.948971 4.276245 3.890493 31 32 33 34 35 31 C 0.000000 32 H 6.255065 0.000000 33 H 2.939009 4.160424 0.000000 34 H 4.431329 5.099789 5.026551 0.000000 35 H 2.803201 7.108454 4.631010 3.499017 0.000000 36 H 7.792417 8.973414 8.402794 5.268678 5.185980 37 H 9.172011 8.949927 9.392977 5.743540 6.826821 38 H 11.074889 9.760393 11.071920 7.117717 8.949709 39 H 9.429743 7.615942 9.559917 5.001055 8.072188 40 H 7.086480 6.552706 7.547346 2.696304 5.609699 41 H 3.370220 5.054459 4.303418 3.174101 4.519179 42 H 3.389283 7.564107 4.721280 6.932246 6.041975 43 H 2.136501 7.683874 3.874615 6.554437 4.547285 44 H 2.871872 5.164357 2.674236 3.608826 2.524474 45 H 4.131530 4.625401 3.792456 2.486432 3.119675 46 H 4.274587 7.391087 6.232213 2.623419 3.061288 47 H 4.432277 8.588600 6.738137 3.882401 2.514856 48 H 3.090033 7.764559 5.651535 3.716589 2.476224 36 37 38 39 40 36 H 0.000000 37 H 2.231945 0.000000 38 H 4.672274 2.455979 0.000000 39 H 6.324227 4.958075 4.304237 0.000000 40 H 4.796285 4.299994 4.957657 2.472472 0.000000 41 H 8.241540 8.914603 10.211112 7.392526 5.456651 42 H 11.063201 12.300079 13.995406 11.623637 9.505279 43 H 9.649367 11.181762 13.163032 11.543567 9.208532 44 H 5.810584 7.052307 9.003358 8.155799 5.922513 45 H 4.790723 5.609005 7.367173 6.478159 4.368517 46 H 5.839289 6.835802 8.415372 6.398628 4.084591 47 H 5.423198 6.904277 8.809220 7.576356 5.218384 48 H 6.723111 8.082316 9.895717 8.096692 5.721779 41 42 43 44 45 41 H 0.000000 42 H 4.290650 0.000000 43 H 4.954812 2.522137 0.000000 44 H 4.522307 6.057094 4.596005 0.000000 45 H 4.510026 7.182955 6.112744 1.772869 0.000000 46 H 3.531534 6.464945 6.105861 4.731796 4.374803 47 H 4.908904 6.908410 6.006626 4.867620 4.858956 48 H 3.541247 5.179120 4.595705 4.422659 4.752903 46 47 48 46 H 0.000000 47 H 1.773262 0.000000 48 H 1.772137 1.770012 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369492 0.0713302 0.0647775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3741954200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.008093 0.007321 -0.008706 Rot= 1.000000 -0.000248 0.000130 0.000338 Ang= -0.05 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2842 6. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1156. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28970012 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000249336 -0.000039771 0.000219537 2 9 0.000266762 0.000384812 0.000131910 3 9 -0.000058867 0.000031938 0.000063069 4 8 0.000275895 0.000163795 -0.000659230 5 7 -0.000470210 -0.000248358 -0.000032784 6 7 0.000030196 0.000494251 -0.000536595 7 7 -0.000052414 -0.000252758 0.000297881 8 7 0.000016073 -0.000313949 0.000209685 9 7 0.000531349 -0.000023667 -0.000210808 10 6 0.001033579 -0.000002701 0.000293031 11 6 -0.000470213 0.000185869 -0.000190829 12 6 -0.000042135 0.000360842 -0.000053993 13 6 0.000521536 -0.000346013 0.000293666 14 6 -0.000482039 -0.000251821 0.000012931 15 6 -0.000066976 0.000014870 -0.000068533 16 6 -0.000278998 0.000040038 -0.000047764 17 6 -0.000032052 -0.000107569 0.000233853 18 6 -0.000259118 0.000225529 0.000034494 19 6 -0.001175008 0.000100620 0.000435193 20 6 -0.000152958 0.000067656 -0.000005173 21 6 -0.000117973 -0.000028278 0.000358985 22 6 -0.000305472 0.000079267 0.000337073 23 6 0.000602842 -0.000009206 -0.000496983 24 6 0.000065565 0.000077534 -0.000298968 25 6 0.000402597 -0.000181832 -0.000126784 26 6 -0.000031839 0.000074139 0.000100022 27 6 0.000015108 0.000165991 0.000084476 28 6 0.000272975 -0.000133919 -0.000223391 29 6 -0.000254590 0.000114425 0.000154163 30 6 -0.000005236 0.000066677 -0.000074843 31 6 0.000058067 -0.000217766 -0.000132682 32 1 0.000061575 0.000012301 0.000045019 33 1 -0.000061130 -0.000131809 0.000117450 34 1 -0.000151247 0.000087956 -0.000026666 35 1 0.000188746 -0.000465102 0.000137223 36 1 -0.000042982 -0.000053408 0.000029098 37 1 0.000091642 -0.000061933 0.000032667 38 1 -0.000102205 0.000039429 0.000006418 39 1 0.000045839 0.000017222 -0.000113889 40 1 0.000072133 -0.000049464 0.000004766 41 1 0.000013998 -0.000031074 0.000037008 42 1 0.000013886 0.000000015 -0.000016024 43 1 0.000035198 -0.000020694 0.000004352 44 1 -0.000070535 -0.000035461 -0.000167560 45 1 -0.000276344 0.000090730 -0.000118786 46 1 0.000026521 0.000023120 0.000030473 47 1 0.000097014 0.000106782 -0.000009088 48 1 -0.000027892 -0.000019255 -0.000093065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175008 RMS 0.000247171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115120 RMS 0.000210284 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= -1.22D-05 DEPred=-3.92D-05 R= 3.10D-01 Trust test= 3.10D-01 RLast= 9.94D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00380 0.00427 0.00693 0.00785 Eigenvalues --- 0.01052 0.01235 0.01305 0.01492 0.01606 Eigenvalues --- 0.01689 0.01734 0.01804 0.01851 0.02010 Eigenvalues --- 0.02047 0.02051 0.02106 0.02125 0.02133 Eigenvalues --- 0.02155 0.02171 0.02173 0.02175 0.02201 Eigenvalues --- 0.02208 0.02217 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02256 0.02259 0.02328 0.02433 Eigenvalues --- 0.02471 0.02512 0.03662 0.04288 0.04462 Eigenvalues --- 0.05017 0.05331 0.05408 0.05590 0.05626 Eigenvalues --- 0.05909 0.07115 0.07770 0.09524 0.12520 Eigenvalues --- 0.15523 0.15978 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16060 0.16176 0.17160 Eigenvalues --- 0.18072 0.18754 0.20793 0.21535 0.21973 Eigenvalues --- 0.22379 0.22825 0.23297 0.23507 0.23679 Eigenvalues --- 0.23820 0.23937 0.24567 0.24922 0.24973 Eigenvalues --- 0.24993 0.24997 0.25000 0.25142 0.25392 Eigenvalues --- 0.26623 0.27626 0.29513 0.29581 0.29979 Eigenvalues --- 0.30768 0.33085 0.33956 0.34385 0.34451 Eigenvalues --- 0.34477 0.34562 0.34647 0.35163 0.35254 Eigenvalues --- 0.35393 0.35432 0.35469 0.35521 0.35552 Eigenvalues --- 0.35666 0.35693 0.35928 0.36280 0.37162 Eigenvalues --- 0.38035 0.39235 0.41439 0.41752 0.42267 Eigenvalues --- 0.43098 0.43262 0.43950 0.45152 0.46178 Eigenvalues --- 0.46603 0.46664 0.46792 0.46938 0.47169 Eigenvalues --- 0.47668 0.48020 0.48662 0.50244 0.51544 Eigenvalues --- 0.52003 0.53009 0.53646 0.55263 0.58528 Eigenvalues --- 0.63164 0.64645 1.22102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.20032204D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25043 0.91562 -0.68452 -0.17921 -0.10570 RFO-DIIS coefs: -0.19661 Iteration 1 RMS(Cart)= 0.03105203 RMS(Int)= 0.00023548 Iteration 2 RMS(Cart)= 0.00037903 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29284 0.00014 -0.00215 0.00088 -0.00127 3.29157 R2 3.23568 -0.00012 0.00060 -0.00063 -0.00004 3.23565 R3 2.56807 -0.00004 0.00025 -0.00030 -0.00005 2.56802 R4 2.54815 -0.00009 0.00041 0.00017 0.00057 2.54873 R5 2.66540 -0.00016 0.00072 -0.00025 0.00048 2.66588 R6 1.84198 -0.00004 0.00060 -0.00008 0.00052 1.84250 R7 2.56839 0.00033 -0.00109 0.00112 0.00003 2.56842 R8 2.54909 -0.00012 0.00033 -0.00070 -0.00037 2.54872 R9 2.73494 0.00011 -0.00059 0.00077 0.00018 2.73512 R10 2.50611 0.00007 0.00020 0.00005 0.00025 2.50636 R11 2.56846 0.00006 -0.00031 0.00019 -0.00012 2.56834 R12 2.50118 0.00049 -0.00112 0.00155 0.00042 2.50160 R13 2.46994 0.00023 0.00023 0.00021 0.00043 2.47038 R14 2.60609 0.00022 -0.00048 0.00057 0.00009 2.60618 R15 2.20956 0.00022 -0.00030 0.00028 -0.00002 2.20953 R16 2.04367 0.00008 -0.00023 0.00037 0.00013 2.04381 R17 2.04492 -0.00008 0.00024 -0.00023 0.00001 2.04494 R18 2.92806 0.00014 -0.00175 0.00123 -0.00052 2.92754 R19 2.06406 0.00006 0.00077 -0.00060 0.00017 2.06423 R20 2.06433 -0.00014 0.00069 -0.00059 0.00010 2.06442 R21 2.95003 0.00109 -0.00240 0.00284 0.00044 2.95046 R22 2.87188 0.00004 -0.00064 0.00035 -0.00029 2.87159 R23 2.88894 -0.00002 0.00022 -0.00023 -0.00001 2.88893 R24 2.83419 0.00068 -0.00167 0.00201 0.00034 2.83453 R25 2.06801 -0.00045 0.00057 -0.00066 -0.00008 2.06793 R26 2.06485 0.00001 0.00001 0.00003 0.00004 2.06489 R27 2.06436 -0.00014 0.00045 -0.00046 -0.00001 2.06435 R28 2.06540 0.00008 -0.00029 0.00028 -0.00002 2.06538 R29 2.59897 -0.00018 0.00038 -0.00040 -0.00002 2.59895 R30 2.04169 0.00006 -0.00014 0.00016 0.00002 2.04170 R31 2.76568 -0.00010 0.00022 -0.00029 -0.00007 2.76560 R32 2.69093 -0.00032 0.00102 -0.00099 0.00003 2.69096 R33 2.65339 0.00028 -0.00070 0.00071 0.00001 2.65340 R34 2.65174 0.00042 -0.00120 0.00117 -0.00003 2.65171 R35 2.61465 -0.00028 0.00055 -0.00059 -0.00004 2.61461 R36 2.05135 -0.00009 0.00030 -0.00030 -0.00000 2.05135 R37 2.65367 0.00035 -0.00104 0.00099 -0.00005 2.65362 R38 2.04970 0.00003 -0.00001 0.00002 0.00001 2.04971 R39 2.65145 0.00026 -0.00061 0.00063 0.00002 2.65147 R40 2.61737 -0.00028 0.00061 -0.00064 -0.00003 2.61735 R41 2.04985 0.00007 -0.00019 0.00019 0.00001 2.04985 R42 2.04943 0.00000 0.00007 -0.00006 0.00000 2.04943 R43 2.63780 0.00005 -0.00040 0.00031 -0.00009 2.63771 R44 2.63839 -0.00007 0.00014 -0.00023 -0.00008 2.63830 R45 2.61983 0.00012 -0.00031 0.00026 -0.00005 2.61978 R46 2.04563 0.00004 -0.00015 0.00009 -0.00006 2.04557 R47 2.61983 0.00015 -0.00053 0.00035 -0.00018 2.61965 R48 2.62866 -0.00013 0.00045 -0.00033 0.00012 2.62878 R49 2.04785 0.00002 -0.00012 0.00007 -0.00005 2.04780 R50 2.61826 -0.00001 -0.00015 0.00007 -0.00008 2.61818 R51 2.04845 -0.00004 0.00017 -0.00015 0.00001 2.04847 A1 1.55922 0.00039 -0.00087 0.00132 0.00046 1.55968 A2 1.85707 -0.00032 0.00283 -0.00350 -0.00067 1.85640 A3 1.91490 -0.00031 0.00175 -0.00199 -0.00024 1.91466 A4 2.11083 0.00045 0.00216 0.00113 0.00327 2.11410 A5 2.25431 -0.00014 -0.00356 0.00081 -0.00277 2.25154 A6 1.77508 0.00066 -0.00343 0.00404 0.00062 1.77570 A7 1.77841 0.00046 -0.00249 0.00290 0.00041 1.77882 A8 1.95431 0.00005 0.00009 0.00002 0.00011 1.95442 A9 2.02351 -0.00070 0.00369 -0.00443 -0.00074 2.02277 A10 2.11350 0.00034 -0.00204 0.00230 0.00026 2.11375 A11 2.14615 0.00036 -0.00164 0.00211 0.00048 2.14663 A12 1.93282 -0.00011 0.00048 -0.00051 -0.00003 1.93279 A13 2.14103 -0.00012 0.00084 -0.00093 -0.00010 2.14093 A14 2.20920 0.00022 -0.00130 0.00144 0.00013 2.20933 A15 1.96090 0.00001 0.00271 -0.00119 0.00153 1.96243 A16 1.89421 -0.00003 -0.00322 0.00019 -0.00302 1.89119 A17 1.86618 0.00017 0.00109 0.00132 0.00241 1.86859 A18 1.93447 -0.00008 0.00054 -0.00060 -0.00006 1.93441 A19 1.91225 -0.00004 -0.00264 0.00145 -0.00119 1.91106 A20 1.89347 -0.00003 0.00151 -0.00113 0.00038 1.89385 A21 1.91160 0.00044 -0.00235 0.00223 -0.00012 1.91148 A22 1.92849 -0.00006 -0.00067 0.00195 0.00127 1.92975 A23 1.86645 -0.00028 0.00104 -0.00150 -0.00045 1.86600 A24 1.90763 -0.00009 -0.00182 0.00106 -0.00076 1.90687 A25 1.91864 -0.00050 0.00340 -0.00273 0.00068 1.91932 A26 1.93072 0.00049 0.00047 -0.00106 -0.00059 1.93013 A27 1.93957 -0.00033 0.00130 -0.00077 0.00051 1.94008 A28 1.92901 0.00054 -0.00381 0.00524 0.00143 1.93043 A29 1.88118 0.00000 0.00034 -0.00142 -0.00108 1.88009 A30 1.92046 0.00000 -0.00209 0.00150 -0.00061 1.91985 A31 1.90448 0.00007 0.00206 -0.00229 -0.00023 1.90425 A32 1.88784 -0.00029 0.00242 -0.00248 -0.00006 1.88778 A33 1.92507 -0.00006 0.00022 -0.00021 0.00000 1.92507 A34 1.93303 -0.00006 0.00035 -0.00055 -0.00019 1.93284 A35 1.93184 0.00008 0.00001 0.00028 0.00028 1.93212 A36 1.89353 0.00005 -0.00052 0.00030 -0.00022 1.89332 A37 1.89107 0.00001 -0.00041 0.00041 -0.00000 1.89107 A38 1.88809 -0.00002 0.00034 -0.00022 0.00012 1.88821 A39 1.98770 -0.00041 0.00113 -0.00131 -0.00019 1.98751 A40 2.13740 -0.00018 0.00308 -0.00136 0.00170 2.13910 A41 2.15802 0.00059 -0.00411 0.00260 -0.00153 2.15650 A42 1.93318 -0.00027 0.00096 -0.00119 -0.00023 1.93295 A43 2.10143 0.00013 -0.00096 0.00064 -0.00031 2.10112 A44 2.24846 0.00014 0.00005 0.00049 0.00054 2.24899 A45 1.99034 0.00025 -0.00131 0.00116 -0.00015 1.99019 A46 2.08951 -0.00009 0.00025 -0.00012 0.00013 2.08964 A47 2.20330 -0.00016 0.00107 -0.00105 0.00003 2.20332 A48 2.11572 -0.00014 0.00085 -0.00091 -0.00006 2.11567 A49 2.09755 -0.00006 0.00005 -0.00001 0.00004 2.09759 A50 2.06991 0.00020 -0.00090 0.00092 0.00002 2.06993 A51 2.11164 -0.00008 0.00050 -0.00048 0.00001 2.11165 A52 2.09654 0.00011 -0.00040 0.00065 0.00024 2.09678 A53 2.07495 -0.00004 -0.00010 -0.00016 -0.00025 2.07470 A54 2.09274 -0.00017 0.00076 -0.00077 -0.00002 2.09273 A55 2.10036 -0.00003 0.00045 -0.00055 -0.00010 2.10026 A56 2.09007 0.00020 -0.00120 0.00132 0.00012 2.09019 A57 2.09714 -0.00040 0.00079 -0.00095 -0.00016 2.09698 A58 2.09803 0.00009 0.00080 -0.00065 0.00015 2.09817 A59 2.08802 0.00031 -0.00159 0.00160 0.00001 2.08803 A60 2.09313 -0.00017 0.00110 -0.00108 0.00002 2.09314 A61 2.09004 0.00018 -0.00119 0.00130 0.00010 2.09015 A62 2.10001 -0.00002 0.00010 -0.00022 -0.00012 2.09989 A63 2.11092 -0.00009 0.00015 -0.00018 -0.00004 2.11089 A64 2.08048 0.00013 -0.00065 0.00091 0.00025 2.08074 A65 2.09176 -0.00004 0.00051 -0.00073 -0.00022 2.09154 A66 2.10450 -0.00006 -0.00079 0.00076 -0.00003 2.10448 A67 2.13596 0.00012 0.00031 -0.00032 -0.00002 2.13594 A68 2.04232 -0.00006 0.00046 -0.00041 0.00005 2.04236 A69 2.09262 0.00004 -0.00045 0.00024 -0.00021 2.09241 A70 2.08983 -0.00005 0.00032 -0.00018 0.00013 2.08996 A71 2.10073 0.00001 0.00014 -0.00006 0.00008 2.10081 A72 2.06895 0.00004 -0.00026 0.00004 -0.00022 2.06873 A73 2.07481 0.00007 -0.00040 0.00028 -0.00012 2.07470 A74 2.13942 -0.00011 0.00066 -0.00033 0.00033 2.13975 A75 2.06140 0.00006 -0.00045 0.00021 -0.00024 2.06116 A76 2.10184 -0.00004 0.00042 -0.00007 0.00035 2.10219 A77 2.11994 -0.00001 0.00003 -0.00014 -0.00011 2.11984 A78 2.08145 -0.00002 0.00021 -0.00018 0.00002 2.08147 A79 2.11959 -0.00000 -0.00003 -0.00009 -0.00011 2.11948 A80 2.08214 0.00003 -0.00018 0.00027 0.00009 2.08224 A81 2.08021 -0.00005 0.00025 -0.00053 -0.00028 2.07993 A82 2.05373 -0.00006 0.00016 0.00004 0.00021 2.05394 A83 2.14916 0.00010 -0.00043 0.00048 0.00004 2.14921 A84 3.12918 0.00112 0.00246 0.01314 0.01560 3.14478 A85 3.14555 -0.00025 -0.00459 0.00279 -0.00180 3.14375 D1 0.00068 -0.00000 -0.00436 0.00590 0.00154 0.00222 D2 3.13051 -0.00000 -0.00051 0.00076 0.00027 3.13077 D3 0.00342 0.00002 0.00397 -0.00523 -0.00126 0.00216 D4 -3.12312 0.00003 0.00050 -0.00116 -0.00066 -3.12378 D5 1.24341 0.00022 0.01917 -0.00385 0.01533 1.25874 D6 -0.85899 0.00009 0.02338 -0.00783 0.01555 -0.84344 D7 -2.96136 -0.00029 0.02256 -0.00674 0.01581 -2.94555 D8 0.00799 -0.00003 0.00063 -0.00205 -0.00144 0.00656 D9 3.07186 -0.00004 0.00426 -0.00266 0.00166 3.07352 D10 -0.00949 0.00001 0.00011 0.00111 0.00122 -0.00827 D11 -3.13472 0.00002 -0.00001 0.00149 0.00146 -3.13326 D12 -3.06509 -0.00001 -0.00436 0.00178 -0.00255 -3.06764 D13 0.09286 0.00001 -0.00449 0.00216 -0.00231 0.09056 D14 -1.53412 0.00006 0.01955 -0.00357 0.01597 -1.51815 D15 2.60372 0.00018 0.01932 -0.00215 0.01717 2.62088 D16 0.56440 0.00013 0.01860 -0.00162 0.01699 0.58138 D17 1.51306 0.00004 0.02437 -0.00444 0.01993 1.53299 D18 -0.63228 0.00016 0.02414 -0.00302 0.02112 -0.61116 D19 -2.67161 0.00011 0.02342 -0.00249 0.02094 -2.65066 D20 -0.00431 0.00004 -0.00122 0.00248 0.00127 -0.00304 D21 3.12985 -0.00001 0.00080 -0.00047 0.00032 3.13017 D22 -0.00107 -0.00004 0.00131 -0.00188 -0.00058 -0.00165 D23 -3.13507 0.00001 -0.00075 0.00114 0.00038 -3.13469 D24 0.00626 0.00002 -0.00081 0.00040 -0.00040 0.00586 D25 3.13070 0.00000 -0.00064 -0.00003 -0.00066 3.13004 D26 -0.00459 -0.00002 0.00345 -0.00482 -0.00137 -0.00596 D27 -3.13426 -0.00001 -0.00053 0.00042 -0.00010 -3.13437 D28 0.00737 0.00004 -0.00031 0.00068 0.00037 0.00774 D29 3.13987 0.00001 -0.00007 0.00035 0.00028 3.14015 D30 1.03246 -0.00007 0.02108 0.00226 0.02332 1.05579 D31 -3.13567 0.00008 0.01761 0.00671 0.02433 -3.11134 D32 -1.01344 0.00031 0.01919 0.00436 0.02355 -0.98989 D33 -3.12819 -0.00015 0.01922 0.00124 0.02046 -3.10773 D34 -1.01314 -0.00000 0.01576 0.00570 0.02147 -0.99167 D35 1.10909 0.00022 0.01734 0.00334 0.02068 1.12977 D36 -1.03917 -0.00026 0.01974 0.00039 0.02013 -1.01904 D37 1.07589 -0.00011 0.01628 0.00485 0.02114 1.09702 D38 -3.08507 0.00012 0.01786 0.00249 0.02035 -3.06471 D39 -1.02452 0.00015 0.00298 0.00032 0.00330 -1.02122 D40 1.11297 0.00030 -0.00149 0.00535 0.00387 1.11684 D41 -3.11051 0.00026 -0.00050 0.00446 0.00396 -3.10655 D42 -3.12929 -0.00030 0.00750 -0.00435 0.00315 -3.12614 D43 -0.99181 -0.00015 0.00303 0.00068 0.00372 -0.98809 D44 1.06790 -0.00019 0.00402 -0.00021 0.00381 1.07171 D45 1.03898 0.00007 0.00415 -0.00097 0.00317 1.04215 D46 -3.10673 0.00022 -0.00032 0.00406 0.00374 -3.10298 D47 -1.04702 0.00018 0.00067 0.00316 0.00383 -1.04319 D48 -0.03042 0.00017 0.01187 0.00147 0.01334 -0.01708 D49 -3.14055 0.00031 0.01291 0.00049 0.01340 -3.12715 D50 2.04343 0.00026 0.01152 0.00178 0.01330 2.05673 D51 -1.06670 0.00040 0.01256 0.00080 0.01336 -1.05334 D52 -2.13137 0.00014 0.01178 0.00064 0.01242 -2.11895 D53 1.04169 0.00027 0.01282 -0.00034 0.01247 1.05416 D54 1.01594 0.00022 -0.00457 0.00470 0.00013 1.01607 D55 3.11242 0.00020 -0.00484 0.00459 -0.00026 3.11216 D56 -1.07669 0.00019 -0.00419 0.00414 -0.00005 -1.07674 D57 -1.12648 -0.00025 0.00087 -0.00248 -0.00161 -1.12809 D58 0.97000 -0.00027 0.00059 -0.00259 -0.00200 0.96800 D59 3.06408 -0.00027 0.00124 -0.00304 -0.00179 3.06229 D60 3.08798 0.00006 -0.00208 0.00104 -0.00104 3.08694 D61 -1.09873 0.00005 -0.00236 0.00093 -0.00143 -1.10017 D62 0.99535 0.00004 -0.00170 0.00048 -0.00122 0.99413 D63 2.31075 -0.00002 -0.01090 -0.00281 -0.01372 2.29703 D64 -0.84376 -0.00003 -0.00661 -0.00848 -0.01510 -0.85887 D65 -1.82381 -0.00007 -0.01334 0.00081 -0.01252 -1.83633 D66 1.30486 -0.00007 -0.00904 -0.00487 -0.01391 1.29096 D67 0.25512 -0.00016 -0.01060 -0.00259 -0.01318 0.24194 D68 -2.89939 -0.00016 -0.00631 -0.00826 -0.01457 -2.91396 D69 -0.00677 -0.00004 -0.00298 0.00377 0.00079 -0.00597 D70 -3.13857 -0.00000 -0.00322 0.00411 0.00089 -3.13768 D71 3.11816 -0.00004 0.00086 -0.00073 0.00012 3.11828 D72 -0.01364 -0.00001 0.00061 -0.00039 0.00022 -0.01342 D73 3.00601 0.00000 0.00350 -0.00133 0.00217 3.00818 D74 -0.13797 -0.00000 0.00399 -0.00196 0.00204 -0.13594 D75 -0.14588 -0.00003 0.00375 -0.00168 0.00207 -0.14381 D76 2.99332 -0.00004 0.00424 -0.00231 0.00194 2.99526 D77 3.13485 -0.00000 0.00049 -0.00047 0.00002 3.13487 D78 -0.01767 0.00000 -0.00006 0.00015 0.00009 -0.01758 D79 -0.00439 0.00000 0.00001 0.00014 0.00015 -0.00424 D80 3.12628 0.00001 -0.00054 0.00076 0.00022 3.12650 D81 -3.13579 -0.00000 -0.00023 0.00024 0.00001 -3.13577 D82 -0.00149 -0.00001 -0.00000 -0.00012 -0.00012 -0.00162 D83 0.00348 -0.00001 0.00025 -0.00037 -0.00012 0.00336 D84 3.13777 -0.00001 0.00048 -0.00073 -0.00025 3.13752 D85 0.00239 -0.00000 -0.00031 0.00018 -0.00012 0.00227 D86 3.13888 0.00001 -0.00023 0.00032 0.00009 3.13897 D87 -3.12840 -0.00001 0.00023 -0.00043 -0.00020 -3.12860 D88 0.00808 0.00000 0.00031 -0.00029 0.00002 0.00810 D89 3.14025 0.00002 0.00016 0.00006 0.00022 3.14047 D90 0.00058 0.00001 0.00035 -0.00029 0.00007 0.00065 D91 0.00373 0.00001 0.00008 -0.00007 0.00000 0.00373 D92 -3.13594 -0.00000 0.00027 -0.00042 -0.00015 -3.13609 D93 -3.14114 -0.00002 0.00010 -0.00028 -0.00019 -3.14133 D94 0.00256 -0.00001 -0.00014 0.00011 -0.00002 0.00254 D95 -0.00148 -0.00001 -0.00010 0.00006 -0.00003 -0.00151 D96 -3.14095 0.00000 -0.00033 0.00046 0.00013 -3.14083 D97 -0.00059 0.00001 -0.00021 0.00027 0.00006 -0.00053 D98 -3.13483 0.00001 -0.00043 0.00062 0.00019 -3.13464 D99 3.13888 -0.00000 0.00002 -0.00013 -0.00010 3.13878 D100 0.00463 0.00000 -0.00020 0.00023 0.00003 0.00466 D101 -3.11122 0.00001 -0.00166 -0.00031 -0.00197 -3.11319 D102 0.02504 0.00006 -0.00067 0.00022 -0.00044 0.02460 D103 0.00055 -0.00012 -0.00264 0.00062 -0.00202 -0.00147 D104 3.13681 -0.00006 -0.00165 0.00115 -0.00050 3.13631 D105 -0.01636 0.00024 0.00373 0.00078 0.00450 -0.01186 D106 3.11169 -0.00005 0.00248 -0.00047 0.00201 3.11370 D107 -3.12755 0.00037 0.00475 -0.00019 0.00456 -3.12299 D108 0.00050 0.00008 0.00350 -0.00144 0.00206 0.00256 D109 3.14009 0.00004 0.00119 -0.00053 0.00066 3.14074 D110 -0.00088 0.00007 0.00006 0.00058 0.00064 -0.00024 D111 0.00386 -0.00002 0.00018 -0.00106 -0.00088 0.00298 D112 -3.13711 0.00001 -0.00095 0.00005 -0.00089 -3.13800 D113 -3.14083 0.00006 0.00070 0.00012 0.00082 -3.14000 D114 0.00033 -0.00001 -0.00050 0.00054 0.00005 0.00037 D115 0.00014 0.00003 0.00184 -0.00100 0.00084 0.00098 D116 3.14129 -0.00004 0.00064 -0.00058 0.00006 3.14135 D117 0.00089 -0.00006 -0.00104 0.00020 -0.00084 0.00005 D118 3.13989 -0.00011 -0.00174 0.00027 -0.00147 3.13841 D119 -3.14026 0.00000 0.00017 -0.00023 -0.00006 -3.14031 D120 -0.00126 -0.00005 -0.00053 -0.00016 -0.00069 -0.00195 D121 3.12700 -0.00027 -0.00290 -0.00020 -0.00310 3.12390 D122 -0.00124 0.00001 -0.00167 0.00104 -0.00063 -0.00187 D123 -0.01205 -0.00022 -0.00221 -0.00026 -0.00248 -0.01453 D124 -3.14029 0.00006 -0.00099 0.00097 -0.00001 -3.14030 Item Value Threshold Converged? Maximum Force 0.001115 0.000002 NO RMS Force 0.000210 0.000001 NO Maximum Displacement 0.169412 0.000006 NO RMS Displacement 0.031098 0.000004 NO Predicted change in Energy=-4.702474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.917385 8.081260 6.732894 2 9 0 -1.953168 10.834148 2.895759 3 9 0 2.388166 9.434082 -0.047180 4 8 0 1.139310 8.389816 4.460756 5 7 0 1.115837 11.241917 4.999920 6 7 0 2.267765 11.003309 5.680670 7 7 0 2.524346 12.755415 4.250597 8 7 0 -0.470591 7.338108 6.515865 9 7 0 3.636805 4.045585 12.045135 10 6 0 3.069320 11.939920 5.191416 11 6 0 1.293045 12.278657 4.155629 12 6 0 -0.038719 10.383665 5.158885 13 6 0 -0.008198 9.167693 4.199476 14 6 0 -1.303427 8.319633 4.401696 15 6 0 -1.308113 7.093256 3.488969 16 6 0 -1.437417 7.893864 5.833714 17 6 0 -2.159244 7.368183 8.092480 18 6 0 -0.856173 7.035349 7.804920 19 6 0 2.869411 4.558033 11.327072 20 6 0 0.097385 6.404348 8.718362 21 6 0 -0.205469 6.226828 10.077891 22 6 0 0.696430 5.622524 10.935631 23 6 0 1.936724 5.179423 10.448593 24 6 0 2.252275 5.354350 9.092675 25 6 0 1.340765 5.959782 8.243591 26 6 0 0.099114 9.644485 2.760632 27 6 0 1.206560 9.306232 1.981242 28 6 0 1.305976 9.776969 0.681078 29 6 0 0.338813 10.584672 0.103213 30 6 0 -0.769656 10.929990 0.869493 31 6 0 -0.867462 10.459992 2.169144 32 1 0 4.089143 12.039261 5.537556 33 1 0 0.504648 12.651554 3.515012 34 1 0 0.979676 7.942094 5.312050 35 1 0 -2.159408 8.954435 4.153064 36 1 0 -2.709499 7.221549 9.010648 37 1 0 -1.154339 6.574012 10.474730 38 1 0 0.452486 5.492945 11.984532 39 1 0 3.209517 5.012166 8.714194 40 1 0 1.583587 6.088400 7.194468 41 1 0 1.985204 8.680022 2.397554 42 1 0 0.452145 10.933245 -0.916566 43 1 0 -1.556775 11.561021 0.472877 44 1 0 -0.937668 10.983011 4.997991 45 1 0 -0.036805 10.032113 6.193219 46 1 0 -0.429764 6.472926 3.683051 47 1 0 -2.202636 6.489188 3.657150 48 1 0 -1.291895 7.393579 2.438212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819929 0.000000 3 F 8.714838 5.428467 0.000000 4 O 4.659892 4.241155 4.792872 0.000000 5 N 5.409236 3.743336 5.510019 2.902711 0.000000 6 N 6.044115 5.059705 5.940138 3.097087 1.359151 7 N 7.590913 5.057171 5.433295 4.584861 2.199104 8 N 2.566355 5.246475 7.459166 2.814488 4.478232 9 N 9.352219 12.690291 13.297334 9.090249 10.381596 10 C 7.287390 5.631887 5.846887 4.106341 2.083260 11 C 6.479827 3.769850 5.191773 3.903821 1.348725 12 C 4.008154 2.998298 5.821907 2.418796 1.447365 13 C 4.007732 2.873963 4.883402 1.410721 2.491299 14 C 2.845376 3.002132 5.887474 2.444458 3.840632 15 C 3.753526 3.842170 5.625504 2.935186 5.036854 16 C 1.741823 4.188419 7.182777 2.961504 4.292293 17 C 1.712230 6.249904 9.549919 5.011349 5.941035 18 C 2.547894 6.303502 8.828088 4.123102 5.426975 19 C 8.185757 11.564339 12.384710 8.051218 9.369214 20 C 3.980321 7.598066 9.553099 4.811954 6.185962 21 C 4.688540 8.710044 10.933000 6.167589 7.258288 22 C 6.063667 9.940873 11.747855 7.055357 8.184507 23 C 6.766790 10.205512 11.334336 6.840810 8.192418 24 C 6.303173 9.279854 10.009976 5.648665 7.259860 25 C 4.991465 7.950393 9.050121 4.500610 6.202656 26 C 5.227026 2.376009 3.628752 2.355127 2.932563 27 C 6.409811 3.626948 2.350964 2.644301 3.587134 28 C 7.572099 4.079762 1.348728 4.029632 4.564497 29 C 7.798883 3.621288 2.355063 4.944327 5.001348 30 C 6.863488 2.348539 3.612461 4.795186 4.551133 31 C 5.539707 1.358940 4.069853 3.682967 3.543752 32 H 8.135481 6.703798 6.392931 4.814505 3.124957 33 H 6.553828 3.118861 5.156451 4.411309 2.136722 34 H 4.150331 4.775355 5.738573 0.975008 3.317348 35 H 2.827099 2.270831 6.209069 3.360805 4.083745 36 H 2.443458 7.142464 10.626653 6.072866 6.847079 37 H 4.402439 8.730848 11.464726 6.687740 7.544308 38 H 6.755377 10.813021 12.807869 8.091403 9.070585 39 H 7.133289 9.716120 9.848332 5.812574 7.549114 40 H 4.944016 7.315030 8.017631 3.600983 5.620815 41 H 6.571839 4.516551 2.589925 2.248679 3.753853 42 H 8.831862 4.508788 2.598365 5.988056 5.961592 43 H 7.290254 2.560435 4.511861 5.764425 5.266764 44 H 3.917822 2.339397 6.238117 3.365579 2.069763 45 H 3.520628 3.897300 6.721660 2.661168 2.053332 46 H 4.251652 4.686241 5.533877 2.596398 5.183272 47 H 3.536348 4.418216 6.593172 3.927693 5.950103 48 H 4.643211 3.533291 4.887093 3.315709 5.212411 6 7 8 9 10 6 N 0.000000 7 N 2.276140 0.000000 8 N 4.650789 6.591532 0.000000 9 N 9.528411 11.741104 7.634411 0.000000 10 C 1.326310 1.359106 5.954981 10.469767 0.000000 11 C 2.214122 1.323790 5.752403 11.641348 2.083927 12 C 2.444603 3.608252 3.362042 10.054908 3.476045 13 C 3.277717 4.391827 2.987783 10.053676 4.259143 14 C 4.646644 5.860958 2.475221 10.054627 5.731583 15 C 5.734018 6.879525 3.150158 10.341590 6.749103 16 C 4.839468 6.468115 1.307267 8.895995 6.090468 17 C 6.215254 8.106685 2.310448 7.762559 7.526940 18 C 5.478698 7.535268 1.379130 6.863306 6.804021 19 C 8.589844 10.834788 6.483220 1.169235 9.600963 20 C 5.923561 8.135546 2.458759 5.399877 7.205158 21 C 6.947461 9.166880 3.740756 4.836418 8.200079 22 C 7.683526 9.945305 4.882571 3.516182 8.862060 23 C 7.533945 9.805922 5.091309 2.593225 8.638576 24 C 6.599451 8.848474 4.241372 3.513803 7.697863 25 C 5.732805 7.970288 2.857592 4.836082 6.932944 26 C 3.882791 4.216590 4.443615 11.404601 4.472119 27 C 4.206185 4.333982 5.220072 11.613029 4.550979 28 C 5.236876 4.805938 6.568788 12.939216 5.303856 29 C 5.916429 5.166186 7.233078 14.008780 5.931456 30 C 5.690230 5.061076 6.698700 13.845827 5.868280 31 C 4.738739 4.594102 5.366344 12.608260 5.179051 32 H 2.100261 2.148891 6.621865 10.317560 1.081536 33 H 3.242740 2.151988 6.179718 12.515435 3.145520 34 H 3.341571 5.165341 1.979202 8.220556 4.512624 35 H 5.111881 6.032786 3.323770 10.953432 6.109901 36 H 7.082628 8.981920 3.354138 7.718188 8.381187 37 H 7.369701 9.512219 4.089495 5.640406 8.633984 38 H 8.567265 10.809710 5.844914 3.498344 9.724080 39 H 6.781074 8.963876 4.877074 3.494570 7.773249 40 H 5.188065 7.348502 2.498383 5.649581 6.360810 41 H 4.031916 4.509243 4.979171 10.829664 4.428081 42 H 6.842873 5.857807 8.307676 15.019575 6.720896 43 H 6.485310 5.687995 7.451879 14.743548 6.618831 44 H 3.277386 3.960499 3.975855 10.895684 4.124201 45 H 2.552836 4.213033 2.747714 9.142147 3.780390 46 H 5.638396 6.965525 2.962270 9.610068 6.663841 47 H 6.667563 7.871603 3.448609 10.508499 7.736793 48 H 6.017878 6.826252 4.159912 11.304606 6.875284 11 12 13 14 15 11 C 0.000000 12 C 2.524105 0.000000 13 C 3.372425 1.549189 0.000000 14 C 4.740894 2.536346 1.561318 0.000000 15 C 5.839421 3.902150 2.549095 1.528756 0.000000 16 C 5.431188 2.934428 2.517150 1.499970 2.481032 17 C 7.178429 4.711236 4.797991 3.906349 4.689597 18 C 6.740084 4.345222 4.273778 3.664881 4.339935 19 C 10.654696 8.968932 8.962824 8.917569 9.236607 20 C 7.533634 5.340727 5.297882 4.925870 5.458624 21 C 8.599032 6.442338 6.575968 6.148539 6.736498 22 C 9.519899 7.521949 7.644639 7.346165 7.850734 23 C 9.508671 7.679031 7.664233 7.544829 7.913790 24 C 8.558070 6.783610 6.602629 6.590993 6.863065 25 C 7.526080 5.566788 5.335284 5.226931 5.559474 26 C 3.210973 2.513365 1.519578 2.532873 3.003253 27 C 3.683850 3.578966 2.532863 3.623812 3.673429 28 C 4.281485 4.714557 3.804918 4.772401 4.681883 29 C 4.494688 5.073732 4.348289 5.128773 5.134754 30 C 4.107594 4.385388 3.843735 4.424402 4.676764 31 C 3.452746 3.103416 2.555508 3.123377 3.642941 32 H 3.128130 4.463589 5.179243 6.648730 7.601976 33 H 1.082133 2.853224 3.587310 4.777121 5.846491 34 H 4.499032 2.649879 1.927643 2.486732 3.046002 35 H 4.792691 2.748035 2.162253 1.094301 2.151677 36 H 8.072540 5.654037 5.850802 4.942193 5.698183 37 H 8.857974 6.634477 6.886192 6.320693 7.006720 38 H 10.394429 8.411295 8.621084 8.280869 8.822431 39 H 8.789498 7.214171 6.928548 7.064251 7.214076 40 H 6.902045 5.022427 4.581026 4.594869 4.806494 41 H 4.064490 3.824083 2.731007 3.868017 3.815095 42 H 5.314547 6.119975 5.431665 6.180365 6.103504 43 H 4.711596 5.064517 4.691871 5.099647 5.396255 44 H 2.713733 1.092342 2.190187 2.753712 4.188624 45 H 3.311681 1.092446 2.173258 2.783249 4.191190 46 H 6.074365 4.198201 2.776001 2.165656 1.092692 47 H 6.781313 4.701564 3.504863 2.171050 1.092408 48 H 5.787522 4.232390 2.810233 2.170939 1.092953 16 17 18 19 20 16 C 0.000000 17 C 2.428867 0.000000 18 C 2.227228 1.375305 0.000000 19 C 7.736505 6.606580 5.694087 0.000000 20 C 3.591026 2.532406 1.463494 4.230647 0.000000 21 C 4.723319 3.010280 2.498704 3.714865 1.404119 22 C 5.978449 4.391550 3.769351 2.451165 2.426188 23 C 6.328516 5.207580 4.270099 1.423993 2.806654 24 C 5.539294 4.951506 3.761186 2.451022 2.426140 25 C 4.155295 3.775777 2.485119 3.716115 1.403226 26 C 3.856091 6.221763 5.758906 10.340717 6.781817 27 C 4.881285 7.240988 6.582325 10.613906 7.418894 28 C 6.133674 8.528709 7.933504 11.959047 8.799614 29 C 6.575263 8.967412 8.563993 12.988430 9.578841 30 C 5.857257 8.172452 7.954612 12.775195 9.101536 31 C 4.509871 6.805431 6.594715 11.518028 7.763468 32 H 6.914831 8.209077 7.391632 9.538082 7.602888 33 H 5.637696 7.480879 7.197006 11.494584 8.140535 34 H 2.473216 4.232373 3.225977 7.155659 3.840060 35 H 2.114395 4.246786 4.326357 9.802232 5.695437 36 H 3.487565 1.080424 2.218844 6.601846 2.938000 37 H 4.833340 2.704748 2.725734 4.580526 2.163429 38 H 6.867948 5.048339 4.643357 2.673545 3.409489 39 H 6.180238 5.895841 4.631402 2.673768 3.409333 40 H 3.773303 4.056237 2.687340 4.590619 2.151947 41 H 4.913204 7.164465 6.325977 9.874660 6.978193 42 H 7.640325 10.034537 9.642075 14.014035 10.652165 43 H 6.496219 8.717867 8.644732 13.654541 9.864864 44 H 3.238984 4.912748 4.844536 9.789354 5.989712 45 H 2.581292 3.899803 3.499934 8.047863 4.422108 46 H 2.767632 4.820338 4.181860 8.542975 5.063295 47 H 2.701130 4.521799 4.394912 9.395889 5.559961 48 H 3.435243 5.720462 5.396270 10.216096 6.507608 21 22 23 24 25 21 C 0.000000 22 C 1.383592 0.000000 23 C 2.413186 1.404234 0.000000 24 C 2.787898 2.426738 1.403099 0.000000 25 C 2.413878 2.788547 2.413744 1.385041 0.000000 26 C 8.081796 9.130365 9.078454 7.945824 6.721724 27 C 8.776803 9.695929 9.447736 8.202644 7.101673 28 C 10.158152 11.080922 10.813862 9.550392 8.471348 29 C 10.898681 11.920239 11.781210 10.574877 9.415905 30 C 10.355319 11.473698 11.495767 10.384630 9.139703 31 C 8.994786 10.134010 10.212596 9.150716 7.875726 32 H 8.534794 9.045674 8.706811 7.791083 7.199740 33 H 9.211555 10.222996 10.293596 9.349530 8.236405 34 H 5.201917 6.089770 5.910360 4.754897 3.557229 35 H 6.808912 8.078408 8.406110 7.538124 6.160485 36 H 2.898041 4.226440 5.274973 5.302109 4.311041 37 H 1.085529 2.131456 3.391199 3.873328 3.403058 38 H 2.146339 1.084662 2.158788 3.409001 3.873192 39 H 3.872622 3.409241 2.157803 1.084735 2.147481 40 H 3.396176 3.873034 3.397098 2.142233 1.084511 41 H 8.354926 9.160131 8.779281 7.480378 6.480058 42 H 11.977516 12.989920 12.824869 11.599545 10.461045 43 H 11.069595 12.239768 12.346830 11.284171 10.007678 44 H 6.997341 8.164599 8.464799 7.656630 6.399844 45 H 5.440526 6.517100 6.749194 5.960553 4.762941 46 H 6.403503 7.388601 7.283266 6.140730 4.919006 47 H 6.729296 7.882385 8.060613 7.118919 5.819915 48 H 7.804250 8.904842 8.915865 7.810343 6.533689 26 27 28 29 30 26 C 0.000000 27 C 1.395816 0.000000 28 C 2.408031 1.386327 0.000000 29 C 2.829008 2.431951 1.386260 0.000000 30 C 2.446159 2.788908 2.381850 1.391092 0.000000 31 C 1.396130 2.380765 2.721158 2.395563 1.385481 32 H 5.419095 5.331614 6.037331 6.761131 6.828560 33 H 3.126662 3.746507 4.115405 3.992478 3.403881 34 H 3.191122 3.606471 4.991908 5.875875 5.632406 35 H 2.741525 4.021233 4.973946 5.029918 4.076281 36 H 7.267849 8.312279 9.593537 9.997260 9.153903 37 H 8.396801 9.229205 10.593758 11.219772 10.553820 38 H 10.121289 10.731990 12.118143 12.926885 12.433792 39 H 8.159527 8.233073 9.531934 10.650951 10.601594 40 H 5.874376 6.137941 7.490451 8.488334 8.305664 41 H 2.149267 1.082469 2.147308 3.406214 3.871251 42 H 3.912457 3.407874 2.149062 1.083650 2.163982 43 H 3.413049 3.872371 3.379576 2.164062 1.084001 44 H 2.805770 4.063259 5.012406 5.074143 4.132255 45 H 3.457077 4.451249 5.679072 6.126548 5.448423 46 H 3.345049 3.687998 4.789711 5.505670 5.281767 47 H 4.007205 4.729378 5.654809 5.988524 5.435548 48 H 2.665603 3.179519 3.939162 4.277208 3.903821 31 32 33 34 35 31 C 0.000000 32 H 6.197437 0.000000 33 H 2.914960 4.161033 0.000000 34 H 4.430529 5.148438 5.063005 0.000000 35 H 2.805666 7.104742 4.601412 3.495988 0.000000 36 H 7.790173 9.027416 8.367659 5.273407 5.186677 37 H 9.174197 9.040948 9.387568 5.751429 6.829352 38 H 11.079515 9.881448 11.089688 7.127291 8.951860 39 H 9.441305 7.761754 9.628503 5.013108 8.072840 40 H 7.097347 6.666026 7.601151 2.710053 5.610197 41 H 3.370188 5.056744 4.383358 3.170160 4.509426 42 H 3.389239 7.490442 4.753339 6.929714 6.036311 43 H 2.136525 7.599742 3.833186 6.553458 4.549861 44 H 2.877646 5.164845 2.657731 3.608603 2.514294 45 H 4.131131 4.634866 3.785160 2.485533 3.135134 46 H 4.287212 7.405659 6.251145 2.607415 3.061122 47 H 4.445687 8.598006 6.732336 3.869979 2.515003 48 H 3.107318 7.755247 5.659803 3.704031 2.475796 36 37 38 39 40 36 H 0.000000 37 H 2.231896 0.000000 38 H 4.672280 2.455625 0.000000 39 H 6.324872 4.958032 4.304355 0.000000 40 H 4.797200 4.300253 4.957688 2.472144 0.000000 41 H 8.240170 8.918116 10.218456 7.406218 5.467009 42 H 11.059940 12.302250 14.001257 11.636745 9.515333 43 H 9.646416 11.183438 13.167265 11.555274 9.219069 44 H 5.778357 7.034266 8.993615 8.164576 5.927770 45 H 4.793795 5.615932 7.374467 6.487973 4.379617 46 H 5.843024 6.830969 8.405553 6.378917 4.065894 47 H 5.427081 6.898226 8.797015 7.552926 5.196993 48 H 6.725780 8.079371 9.888756 8.082189 5.709103 41 42 43 44 45 41 H 0.000000 42 H 4.290766 0.000000 43 H 4.954810 2.521986 0.000000 44 H 4.539736 6.075857 4.603699 0.000000 45 H 4.508186 7.183325 6.113115 1.773226 0.000000 46 H 3.515088 6.467510 6.120791 4.725241 4.373006 47 H 4.891251 6.907704 6.023306 4.857205 4.865675 48 H 3.520790 5.179329 4.615222 4.422891 4.757855 46 47 48 46 H 0.000000 47 H 1.773136 0.000000 48 H 1.772144 1.770079 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374152 0.0708989 0.0647118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3524487239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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-42588.chk" B after Tr= -0.025441 0.004779 -0.002930 Rot= 1.000000 -0.000060 -0.000211 0.000670 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2778 394. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1680 128. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28974827 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015017 0.000162339 0.000290503 2 9 0.000065682 0.000257572 0.000123788 3 9 -0.000219558 0.000079705 0.000162351 4 8 -0.000209818 -0.000302178 -0.000073598 5 7 -0.000318551 -0.000105528 0.000155264 6 7 0.000010825 0.000097273 -0.000430784 7 7 -0.000158432 -0.000161533 0.000085956 8 7 0.000204665 -0.000093007 0.000009500 9 7 0.000100256 -0.000021113 0.000258765 10 6 0.000566912 -0.000035983 0.000258599 11 6 -0.000116594 0.000383813 -0.000264916 12 6 -0.000001256 0.000433956 0.000193545 13 6 0.000613772 -0.000195971 0.000253765 14 6 -0.000591632 -0.000338090 -0.000090715 15 6 0.000002409 0.000038068 -0.000080545 16 6 0.000149631 -0.000154699 -0.000021962 17 6 -0.000123150 -0.000138398 0.000167321 18 6 -0.000206011 0.000282886 -0.000142401 19 6 -0.000238736 0.000087949 -0.000600724 20 6 -0.000166733 0.000067951 0.000030771 21 6 -0.000153440 0.000010112 0.000382354 22 6 -0.000330957 0.000106334 0.000216032 23 6 0.000092381 0.000015189 0.000115399 24 6 0.000187435 -0.000001302 -0.000273741 25 6 0.000408446 -0.000206219 -0.000092296 26 6 -0.000050500 0.000147436 0.000044471 27 6 -0.000076770 0.000109005 0.000015527 28 6 0.000530065 -0.000212749 -0.000357655 29 6 -0.000356636 0.000159869 0.000227277 30 6 -0.000007166 0.000076274 -0.000123573 31 6 0.000188891 -0.000353108 -0.000266917 32 1 -0.000008025 -0.000004359 0.000018435 33 1 -0.000041831 -0.000131836 0.000183064 34 1 0.000062465 0.000281545 -0.000161657 35 1 0.000109104 -0.000300336 0.000066636 36 1 -0.000036654 -0.000075856 0.000017596 37 1 0.000090086 -0.000047359 0.000002388 38 1 -0.000096158 0.000039017 -0.000001815 39 1 0.000052605 0.000010232 -0.000093343 40 1 0.000052609 -0.000010319 -0.000004882 41 1 0.000022429 -0.000021047 0.000022738 42 1 0.000032000 -0.000008498 -0.000028847 43 1 0.000034072 -0.000016368 0.000013657 44 1 0.000080187 -0.000122720 -0.000038408 45 1 -0.000268390 0.000084968 -0.000100416 46 1 0.000013140 0.000009312 0.000021951 47 1 0.000102237 0.000118574 -0.000009452 48 1 -0.000010324 -0.000000801 -0.000079007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613772 RMS 0.000196468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582826 RMS 0.000127611 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= -4.82D-05 DEPred=-4.70D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 7.1352D-01 2.9777D-01 Trust test= 1.02D+00 RLast= 9.93D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00380 0.00406 0.00703 0.00777 Eigenvalues --- 0.01047 0.01241 0.01339 0.01495 0.01650 Eigenvalues --- 0.01704 0.01734 0.01804 0.01883 0.02041 Eigenvalues --- 0.02049 0.02073 0.02124 0.02133 0.02155 Eigenvalues --- 0.02157 0.02173 0.02174 0.02200 0.02208 Eigenvalues --- 0.02216 0.02219 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02324 0.02430 0.02461 Eigenvalues --- 0.02508 0.02688 0.04148 0.04439 0.04911 Eigenvalues --- 0.05073 0.05400 0.05490 0.05618 0.05637 Eigenvalues --- 0.05899 0.07124 0.08118 0.09552 0.12518 Eigenvalues --- 0.15645 0.15982 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16069 0.16310 0.17913 Eigenvalues --- 0.17962 0.18779 0.20859 0.21819 0.22048 Eigenvalues --- 0.22378 0.22877 0.23340 0.23512 0.23719 Eigenvalues --- 0.23858 0.24452 0.24660 0.24924 0.24983 Eigenvalues --- 0.24996 0.24999 0.25066 0.25352 0.25701 Eigenvalues --- 0.26725 0.28477 0.29558 0.29724 0.30158 Eigenvalues --- 0.30662 0.32884 0.33902 0.34429 0.34461 Eigenvalues --- 0.34515 0.34581 0.34641 0.35172 0.35335 Eigenvalues --- 0.35392 0.35435 0.35467 0.35526 0.35601 Eigenvalues --- 0.35678 0.35873 0.35935 0.36310 0.37026 Eigenvalues --- 0.38355 0.38829 0.41441 0.41976 0.42275 Eigenvalues --- 0.43120 0.43232 0.44193 0.45155 0.46387 Eigenvalues --- 0.46658 0.46670 0.46926 0.47092 0.47217 Eigenvalues --- 0.47772 0.48063 0.49150 0.50483 0.51559 Eigenvalues --- 0.52073 0.53276 0.53934 0.55388 0.58898 Eigenvalues --- 0.63069 0.66564 1.22574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.23252273D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52163 0.07315 0.73747 -0.80724 -0.21958 RFO-DIIS coefs: -0.13623 -0.16922 Iteration 1 RMS(Cart)= 0.04743688 RMS(Int)= 0.00065955 Iteration 2 RMS(Cart)= 0.00099979 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29157 0.00030 -0.00319 0.00131 -0.00188 3.28969 R2 3.23565 -0.00009 0.00135 -0.00091 0.00044 3.23608 R3 2.56802 0.00008 0.00101 -0.00045 0.00056 2.56858 R4 2.54873 -0.00028 -0.00050 0.00037 -0.00013 2.54859 R5 2.66588 -0.00015 0.00002 0.00004 0.00006 2.66593 R6 1.84250 -0.00028 0.00050 -0.00018 0.00032 1.84282 R7 2.56842 0.00010 -0.00159 0.00113 -0.00046 2.56796 R8 2.54872 0.00006 0.00098 -0.00081 0.00017 2.54890 R9 2.73512 -0.00001 -0.00202 0.00120 -0.00082 2.73430 R10 2.50636 -0.00000 0.00042 -0.00001 0.00040 2.50676 R11 2.56834 0.00015 -0.00072 0.00043 -0.00029 2.56805 R12 2.50160 0.00013 -0.00227 0.00181 -0.00046 2.50114 R13 2.47038 -0.00002 0.00020 0.00021 0.00041 2.47079 R14 2.60618 0.00004 -0.00086 0.00063 -0.00023 2.60595 R15 2.20953 0.00023 -0.00071 0.00046 -0.00025 2.20929 R16 2.04381 0.00000 -0.00026 0.00031 0.00004 2.04385 R17 2.04494 -0.00013 0.00056 -0.00047 0.00008 2.04502 R18 2.92754 0.00037 -0.00289 0.00212 -0.00078 2.92677 R19 2.06423 -0.00013 0.00144 -0.00102 0.00043 2.06465 R20 2.06442 -0.00012 0.00133 -0.00087 0.00045 2.06488 R21 2.95046 0.00058 -0.00318 0.00332 0.00014 2.95060 R22 2.87159 0.00024 -0.00095 0.00071 -0.00024 2.87134 R23 2.88893 -0.00005 0.00025 -0.00030 -0.00005 2.88888 R24 2.83453 0.00025 -0.00236 0.00216 -0.00020 2.83433 R25 2.06793 -0.00027 0.00121 -0.00097 0.00024 2.06817 R26 2.06489 0.00001 -0.00008 0.00006 -0.00002 2.06487 R27 2.06435 -0.00015 0.00079 -0.00069 0.00010 2.06445 R28 2.06538 0.00008 -0.00040 0.00035 -0.00005 2.06533 R29 2.59895 -0.00002 0.00051 -0.00036 0.00014 2.59909 R30 2.04170 0.00004 -0.00018 0.00019 0.00001 2.04172 R31 2.76560 -0.00008 0.00031 -0.00035 -0.00004 2.76556 R32 2.69096 -0.00033 0.00198 -0.00151 0.00047 2.69142 R33 2.65340 0.00025 -0.00137 0.00105 -0.00032 2.65309 R34 2.65171 0.00044 -0.00209 0.00170 -0.00039 2.65132 R35 2.61461 -0.00024 0.00075 -0.00075 0.00001 2.61461 R36 2.05135 -0.00009 0.00069 -0.00051 0.00019 2.05154 R37 2.65362 0.00040 -0.00179 0.00148 -0.00032 2.65330 R38 2.04971 0.00002 0.00012 -0.00002 0.00010 2.04981 R39 2.65147 0.00021 -0.00115 0.00089 -0.00026 2.65121 R40 2.61735 -0.00026 0.00089 -0.00085 0.00004 2.61739 R41 2.04985 0.00007 -0.00019 0.00024 0.00005 2.04990 R42 2.04943 0.00001 0.00014 -0.00007 0.00007 2.04950 R43 2.63771 0.00009 -0.00072 0.00045 -0.00027 2.63744 R44 2.63830 -0.00007 0.00009 -0.00027 -0.00018 2.63812 R45 2.61978 0.00014 -0.00029 0.00032 0.00003 2.61981 R46 2.04557 0.00004 -0.00030 0.00016 -0.00014 2.04543 R47 2.61965 0.00019 -0.00070 0.00050 -0.00020 2.61945 R48 2.62878 -0.00018 0.00073 -0.00053 0.00020 2.62898 R49 2.04780 0.00003 -0.00017 0.00011 -0.00007 2.04773 R50 2.61818 -0.00001 -0.00036 0.00011 -0.00025 2.61793 R51 2.04847 -0.00004 0.00035 -0.00024 0.00011 2.04857 A1 1.55968 0.00013 -0.00116 0.00140 0.00024 1.55992 A2 1.85640 -0.00011 0.00470 -0.00394 0.00076 1.85716 A3 1.91466 -0.00011 0.00202 -0.00187 0.00014 1.91480 A4 2.11410 0.00009 0.00421 0.00068 0.00486 2.11896 A5 2.25154 0.00002 -0.00566 0.00104 -0.00465 2.24689 A6 1.77570 0.00031 -0.00437 0.00409 -0.00026 1.77544 A7 1.77882 0.00024 -0.00294 0.00289 -0.00004 1.77878 A8 1.95442 -0.00012 0.00055 -0.00042 0.00014 1.95456 A9 2.02277 -0.00035 0.00465 -0.00451 0.00014 2.02291 A10 2.11375 0.00016 -0.00258 0.00227 -0.00030 2.11345 A11 2.14663 0.00019 -0.00205 0.00222 0.00016 2.14679 A12 1.93279 -0.00009 0.00065 -0.00060 0.00004 1.93283 A13 2.14093 -0.00014 0.00105 -0.00129 -0.00025 2.14068 A14 2.20933 0.00023 -0.00165 0.00186 0.00020 2.20953 A15 1.96243 -0.00000 0.00439 -0.00115 0.00324 1.96567 A16 1.89119 -0.00002 -0.00549 0.00059 -0.00489 1.88630 A17 1.86859 0.00014 0.00244 0.00135 0.00380 1.87239 A18 1.93441 0.00005 -0.00000 0.00017 0.00018 1.93459 A19 1.91106 -0.00011 -0.00407 0.00092 -0.00317 1.90788 A20 1.89385 -0.00006 0.00281 -0.00191 0.00091 1.89476 A21 1.91148 0.00020 -0.00293 0.00216 -0.00078 1.91070 A22 1.92975 -0.00014 -0.00034 0.00111 0.00076 1.93051 A23 1.86600 -0.00009 0.00114 -0.00149 -0.00034 1.86566 A24 1.90687 -0.00004 -0.00254 0.00112 -0.00143 1.90544 A25 1.91932 -0.00012 0.00512 -0.00195 0.00318 1.92249 A26 1.93013 0.00020 -0.00034 -0.00098 -0.00132 1.92881 A27 1.94008 -0.00017 0.00162 -0.00110 0.00049 1.94058 A28 1.93043 -0.00012 -0.00456 0.00416 -0.00041 1.93002 A29 1.88009 0.00016 -0.00030 -0.00071 -0.00101 1.87908 A30 1.91985 0.00029 -0.00341 0.00241 -0.00101 1.91884 A31 1.90425 -0.00007 0.00326 -0.00256 0.00070 1.90495 A32 1.88778 -0.00009 0.00370 -0.00242 0.00128 1.88906 A33 1.92507 -0.00003 -0.00049 0.00008 -0.00041 1.92466 A34 1.93284 -0.00007 0.00105 -0.00095 0.00010 1.93295 A35 1.93212 0.00005 0.00011 0.00031 0.00042 1.93253 A36 1.89332 0.00004 -0.00057 0.00031 -0.00026 1.89306 A37 1.89107 0.00001 -0.00097 0.00064 -0.00034 1.89073 A38 1.88821 0.00000 0.00085 -0.00035 0.00049 1.88870 A39 1.98751 -0.00010 0.00138 -0.00121 0.00015 1.98766 A40 2.13910 0.00003 0.00498 -0.00136 0.00359 2.14269 A41 2.15650 0.00008 -0.00624 0.00255 -0.00371 2.15279 A42 1.93295 -0.00021 0.00124 -0.00144 -0.00021 1.93274 A43 2.10112 0.00011 -0.00110 0.00072 -0.00038 2.10074 A44 2.24899 0.00010 -0.00009 0.00069 0.00060 2.24960 A45 1.99019 0.00030 -0.00200 0.00168 -0.00033 1.98986 A46 2.08964 -0.00022 0.00037 -0.00051 -0.00014 2.08950 A47 2.20332 -0.00008 0.00164 -0.00117 0.00046 2.20378 A48 2.11567 -0.00006 0.00134 -0.00103 0.00032 2.11598 A49 2.09759 -0.00014 0.00014 -0.00029 -0.00014 2.09745 A50 2.06993 0.00020 -0.00149 0.00131 -0.00017 2.06975 A51 2.11165 -0.00012 0.00083 -0.00077 0.00006 2.11171 A52 2.09678 0.00010 -0.00084 0.00093 0.00009 2.09687 A53 2.07470 0.00002 0.00001 -0.00016 -0.00015 2.07455 A54 2.09273 -0.00013 0.00144 -0.00108 0.00036 2.09309 A55 2.10026 -0.00004 0.00098 -0.00086 0.00012 2.10038 A56 2.09019 0.00017 -0.00242 0.00194 -0.00047 2.08971 A57 2.09698 -0.00008 0.00135 -0.00088 0.00047 2.09746 A58 2.09817 -0.00022 0.00166 -0.00149 0.00017 2.09835 A59 2.08803 0.00030 -0.00301 0.00237 -0.00065 2.08738 A60 2.09314 -0.00020 0.00217 -0.00169 0.00048 2.09363 A61 2.09015 0.00018 -0.00241 0.00192 -0.00049 2.08966 A62 2.09989 0.00002 0.00024 -0.00023 0.00000 2.09990 A63 2.11089 -0.00005 0.00006 -0.00014 -0.00008 2.11081 A64 2.08074 0.00007 -0.00122 0.00114 -0.00008 2.08065 A65 2.09154 -0.00003 0.00117 -0.00100 0.00016 2.09170 A66 2.10448 0.00001 -0.00118 0.00089 -0.00029 2.10419 A67 2.13594 0.00012 0.00026 -0.00012 0.00014 2.13608 A68 2.04236 -0.00013 0.00092 -0.00073 0.00019 2.04255 A69 2.09241 0.00008 -0.00068 0.00041 -0.00028 2.09214 A70 2.08996 -0.00005 0.00005 -0.00011 -0.00007 2.08989 A71 2.10081 -0.00003 0.00065 -0.00030 0.00035 2.10115 A72 2.06873 0.00006 0.00006 -0.00003 0.00003 2.06876 A73 2.07470 0.00008 -0.00075 0.00047 -0.00028 2.07442 A74 2.13975 -0.00015 0.00069 -0.00044 0.00025 2.14001 A75 2.06116 0.00008 -0.00042 0.00027 -0.00016 2.06100 A76 2.10219 -0.00008 0.00012 -0.00005 0.00007 2.10226 A77 2.11984 -0.00000 0.00031 -0.00022 0.00009 2.11993 A78 2.08147 -0.00004 0.00022 -0.00028 -0.00006 2.08141 A79 2.11948 0.00001 0.00030 -0.00016 0.00013 2.11961 A80 2.08224 0.00003 -0.00052 0.00045 -0.00007 2.08216 A81 2.07993 -0.00006 0.00043 -0.00071 -0.00028 2.07964 A82 2.05394 -0.00010 0.00028 -0.00010 0.00018 2.05412 A83 2.14921 0.00016 -0.00072 0.00077 0.00005 2.14926 A84 3.14478 -0.00029 0.00605 -0.01238 -0.00633 3.13845 A85 3.14375 -0.00013 -0.00426 0.00193 -0.00233 3.14142 D1 0.00222 -0.00008 -0.00385 0.00260 -0.00126 0.00096 D2 3.13077 0.00001 0.00115 0.00093 0.00210 3.13288 D3 0.00216 0.00010 0.00330 -0.00180 0.00151 0.00367 D4 -3.12378 0.00005 0.00040 0.00015 0.00056 -3.12323 D5 1.25874 -0.00007 0.02423 -0.00581 0.01843 1.27717 D6 -0.84344 -0.00006 0.02950 -0.00928 0.02022 -0.82322 D7 -2.94555 -0.00016 0.02941 -0.00781 0.02160 -2.92396 D8 0.00656 0.00001 -0.00008 -0.00121 -0.00131 0.00525 D9 3.07352 -0.00002 0.00613 -0.00315 0.00308 3.07660 D10 -0.00827 -0.00002 0.00090 0.00033 0.00123 -0.00704 D11 -3.13326 0.00002 -0.00076 0.00211 0.00134 -3.13192 D12 -3.06764 0.00002 -0.00668 0.00250 -0.00412 -3.07176 D13 0.09056 0.00006 -0.00834 0.00429 -0.00401 0.08655 D14 -1.51815 0.00021 0.03446 0.00184 0.03628 -1.48188 D15 2.62088 0.00017 0.03540 0.00196 0.03736 2.65824 D16 0.58138 0.00017 0.03361 0.00318 0.03681 0.61819 D17 1.53299 0.00016 0.04258 -0.00065 0.04192 1.57491 D18 -0.61116 0.00012 0.04353 -0.00053 0.04300 -0.56816 D19 -2.65066 0.00012 0.04174 0.00069 0.04245 -2.60822 D20 -0.00304 -0.00000 -0.00079 0.00180 0.00103 -0.00201 D21 3.13017 -0.00001 0.00121 -0.00070 0.00051 3.13068 D22 -0.00165 -0.00001 0.00133 -0.00164 -0.00033 -0.00199 D23 -3.13469 0.00000 -0.00072 0.00092 0.00020 -3.13449 D24 0.00586 0.00001 -0.00129 0.00073 -0.00055 0.00531 D25 3.13004 -0.00003 0.00048 -0.00118 -0.00067 3.12937 D26 -0.00596 0.00004 0.00325 -0.00263 0.00063 -0.00533 D27 -3.13437 -0.00005 -0.00192 -0.00091 -0.00281 -3.13718 D28 0.00774 0.00004 -0.00065 0.00122 0.00057 0.00831 D29 3.14015 0.00002 0.00010 0.00035 0.00045 3.14059 D30 1.05579 0.00004 0.03769 0.00010 0.03777 1.09356 D31 -3.11134 -0.00004 0.03382 0.00351 0.03733 -3.07401 D32 -0.98989 0.00010 0.03502 0.00177 0.03679 -0.95310 D33 -3.10773 0.00005 0.03369 0.00019 0.03387 -3.07386 D34 -0.99167 -0.00003 0.02982 0.00360 0.03343 -0.95825 D35 1.12977 0.00011 0.03102 0.00186 0.03289 1.16266 D36 -1.01904 -0.00006 0.03456 -0.00148 0.03308 -0.98595 D37 1.09702 -0.00014 0.03069 0.00193 0.03264 1.12966 D38 -3.06471 0.00000 0.03189 0.00020 0.03210 -3.03262 D39 -1.02122 0.00001 0.00637 -0.00045 0.00591 -1.01531 D40 1.11684 0.00017 -0.00010 0.00477 0.00468 1.12152 D41 -3.10655 0.00009 0.00163 0.00377 0.00539 -3.10116 D42 -3.12614 -0.00012 0.01186 -0.00455 0.00732 -3.11883 D43 -0.98809 0.00005 0.00540 0.00068 0.00608 -0.98200 D44 1.07171 -0.00004 0.00712 -0.00033 0.00680 1.07851 D45 1.04215 -0.00007 0.00736 -0.00222 0.00514 1.04728 D46 -3.10298 0.00009 0.00090 0.00301 0.00390 -3.09908 D47 -1.04319 0.00001 0.00262 0.00200 0.00462 -1.03857 D48 -0.01708 0.00001 0.01560 0.00142 0.01702 -0.00006 D49 -3.12715 0.00005 0.01620 -0.00065 0.01554 -3.11161 D50 2.05673 0.00013 0.01555 0.00208 0.01763 2.07436 D51 -1.05334 0.00016 0.01614 0.00001 0.01615 -1.03719 D52 -2.11895 0.00013 0.01551 0.00156 0.01707 -2.10188 D53 1.05416 0.00016 0.01610 -0.00051 0.01559 1.06975 D54 1.01607 -0.00003 -0.00808 0.00572 -0.00236 1.01371 D55 3.11216 -0.00004 -0.00842 0.00554 -0.00289 3.10926 D56 -1.07674 -0.00005 -0.00661 0.00468 -0.00194 -1.07867 D57 -1.12809 0.00004 -0.00098 -0.00050 -0.00147 -1.12956 D58 0.96800 0.00003 -0.00132 -0.00068 -0.00200 0.96600 D59 3.06229 0.00002 0.00049 -0.00154 -0.00105 3.06124 D60 3.08694 0.00002 -0.00543 0.00256 -0.00286 3.08407 D61 -1.10017 0.00001 -0.00577 0.00238 -0.00339 -1.10356 D62 0.99413 0.00000 -0.00395 0.00152 -0.00244 0.99169 D63 2.29703 -0.00002 -0.02561 -0.00155 -0.02717 2.26986 D64 -0.85887 0.00008 -0.02003 -0.00341 -0.02346 -0.88232 D65 -1.83633 -0.00012 -0.02908 0.00155 -0.02752 -1.86385 D66 1.29096 -0.00002 -0.02350 -0.00031 -0.02380 1.26715 D67 0.24194 -0.00009 -0.02488 -0.00161 -0.02648 0.21545 D68 -2.91396 0.00001 -0.01930 -0.00347 -0.02277 -2.93673 D69 -0.00597 -0.00011 -0.00225 0.00075 -0.00151 -0.00748 D70 -3.13768 -0.00008 -0.00305 0.00168 -0.00137 -3.13905 D71 3.11828 -0.00005 0.00094 -0.00141 -0.00047 3.11782 D72 -0.01342 -0.00002 0.00015 -0.00049 -0.00033 -0.01375 D73 3.00818 -0.00001 0.00437 -0.00129 0.00308 3.01126 D74 -0.13594 0.00001 0.00480 -0.00139 0.00341 -0.13253 D75 -0.14381 -0.00003 0.00519 -0.00226 0.00293 -0.14088 D76 2.99526 -0.00002 0.00562 -0.00236 0.00326 2.99852 D77 3.13487 0.00001 0.00015 0.00006 0.00020 3.13507 D78 -0.01758 0.00001 -0.00108 0.00087 -0.00021 -0.01779 D79 -0.00424 -0.00000 -0.00028 0.00016 -0.00012 -0.00436 D80 3.12650 -0.00000 -0.00150 0.00097 -0.00053 3.12596 D81 -3.13577 -0.00002 0.00018 -0.00039 -0.00021 -3.13599 D82 -0.00162 -0.00000 0.00048 -0.00044 0.00005 -0.00157 D83 0.00336 -0.00000 0.00060 -0.00049 0.00011 0.00347 D84 3.13752 0.00001 0.00091 -0.00054 0.00037 3.13789 D85 0.00227 0.00000 -0.00037 0.00032 -0.00005 0.00222 D86 3.13897 0.00001 -0.00029 0.00039 0.00010 3.13907 D87 -3.12860 0.00000 0.00084 -0.00049 0.00035 -3.12825 D88 0.00810 0.00000 0.00092 -0.00042 0.00050 0.00860 D89 3.14047 0.00001 0.00056 -0.00016 0.00040 3.14087 D90 0.00065 -0.00000 0.00071 -0.00047 0.00024 0.00089 D91 0.00373 0.00000 0.00048 -0.00022 0.00025 0.00399 D92 -3.13609 -0.00000 0.00062 -0.00053 0.00009 -3.13600 D93 -3.14133 -0.00001 -0.00025 -0.00017 -0.00041 3.14144 D94 0.00254 -0.00001 -0.00064 0.00018 -0.00046 0.00208 D95 -0.00151 -0.00001 -0.00039 0.00014 -0.00025 -0.00176 D96 -3.14083 -0.00000 -0.00079 0.00049 -0.00030 -3.14112 D97 -0.00053 0.00001 -0.00027 0.00034 0.00007 -0.00045 D98 -3.13464 -0.00000 -0.00056 0.00038 -0.00018 -3.13482 D99 3.13878 0.00001 0.00012 -0.00001 0.00012 3.13889 D100 0.00466 -0.00001 -0.00018 0.00004 -0.00014 0.00452 D101 -3.11319 -0.00001 -0.00353 -0.00061 -0.00415 -3.11733 D102 0.02460 0.00001 -0.00284 0.00017 -0.00267 0.02193 D103 -0.00147 -0.00004 -0.00410 0.00136 -0.00275 -0.00422 D104 3.13631 -0.00001 -0.00341 0.00214 -0.00126 3.13504 D105 -0.01186 0.00016 0.00557 0.00277 0.00833 -0.00352 D106 3.11370 -0.00002 0.00479 -0.00046 0.00433 3.11803 D107 -3.12299 0.00019 0.00617 0.00074 0.00691 -3.11608 D108 0.00256 0.00001 0.00540 -0.00249 0.00291 0.00548 D109 3.14074 0.00001 0.00192 -0.00085 0.00107 -3.14137 D110 -0.00024 0.00003 0.00020 0.00050 0.00070 0.00046 D111 0.00298 -0.00001 0.00121 -0.00164 -0.00042 0.00257 D112 -3.13800 0.00001 -0.00050 -0.00028 -0.00079 -3.13878 D113 -3.14000 0.00002 0.00096 0.00002 0.00098 -3.13902 D114 0.00037 -0.00000 -0.00079 0.00059 -0.00020 0.00018 D115 0.00098 0.00000 0.00268 -0.00133 0.00135 0.00233 D116 3.14135 -0.00002 0.00094 -0.00077 0.00017 3.14152 D117 0.00005 -0.00003 -0.00149 0.00025 -0.00124 -0.00119 D118 3.13841 -0.00006 -0.00219 0.00001 -0.00218 3.13623 D119 -3.14031 -0.00000 0.00027 -0.00032 -0.00004 -3.14036 D120 -0.00195 -0.00003 -0.00043 -0.00056 -0.00099 -0.00294 D121 3.12390 -0.00016 -0.00337 -0.00149 -0.00487 3.11904 D122 -0.00187 0.00002 -0.00261 0.00169 -0.00092 -0.00279 D123 -0.01453 -0.00013 -0.00270 -0.00125 -0.00394 -0.01847 D124 -3.14030 0.00005 -0.00194 0.00194 0.00000 -3.14030 Item Value Threshold Converged? Maximum Force 0.000583 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.260443 0.000006 NO RMS Displacement 0.047632 0.000004 NO Predicted change in Energy=-4.230957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.896697 8.124759 6.748234 2 9 0 -1.912101 10.865913 2.909886 3 9 0 2.392998 9.386421 -0.047128 4 8 0 1.156581 8.392329 4.474292 5 7 0 1.099327 11.272342 4.981819 6 7 0 2.289084 11.046510 5.598350 7 7 0 2.426990 12.848314 4.214165 8 7 0 -0.468413 7.327971 6.520793 9 7 0 3.601053 3.978300 12.045271 10 6 0 3.039805 12.020269 5.100480 11 6 0 1.206087 12.339715 4.164124 12 6 0 -0.027015 10.383310 5.167777 13 6 0 0.008535 9.167923 4.208462 14 6 0 -1.286605 8.318980 4.408096 15 6 0 -1.284220 7.086497 3.503667 16 6 0 -1.427449 7.901199 5.841696 17 6 0 -2.146777 7.400172 8.106585 18 6 0 -0.852449 7.039063 7.813352 19 6 0 2.843699 4.500613 11.323878 20 6 0 0.093393 6.392511 8.723904 21 6 0 -0.205881 6.223857 10.085180 22 6 0 0.688895 5.604988 10.939996 23 6 0 1.918302 5.137656 10.448505 24 6 0 2.230059 5.303844 9.090752 25 6 0 1.325892 5.924003 8.244414 26 6 0 0.118652 9.640608 2.768612 27 6 0 1.218683 9.284456 1.986953 28 6 0 1.318797 9.747456 0.684051 29 6 0 0.360192 10.564959 0.105964 30 6 0 -0.739688 10.930080 0.875629 31 6 0 -0.838171 10.467928 2.177899 32 1 0 4.072448 12.138022 5.399736 33 1 0 0.376705 12.709606 3.575555 34 1 0 0.988201 7.930770 5.316660 35 1 0 -2.141496 8.951783 4.150220 36 1 0 -2.695406 7.269136 9.028088 37 1 0 -1.146069 6.589827 10.486051 38 1 0 0.447831 5.482307 11.990445 39 1 0 3.179095 4.943203 8.708680 40 1 0 1.566064 6.045898 7.193840 41 1 0 1.990154 8.649504 2.403178 42 1 0 0.473885 10.906756 -0.916028 43 1 0 -1.519107 11.571221 0.479868 44 1 0 -0.942795 10.962478 5.027721 45 1 0 0.006048 10.029280 6.200993 46 1 0 -0.404880 6.470184 3.705841 47 1 0 -2.177542 6.480755 3.672559 48 1 0 -1.264051 7.379332 2.450894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818326 0.000000 3 F 8.703425 5.428324 0.000000 4 O 4.655263 4.240612 4.791678 0.000000 5 N 5.384766 3.677878 5.524544 2.924950 0.000000 6 N 6.062275 4.991033 5.885416 3.096893 1.358908 7 N 7.554808 4.945581 5.490398 4.640841 2.199016 8 N 2.565768 5.257368 7.454024 2.821636 4.514898 9 N 9.352672 12.699973 13.301627 9.098286 10.457247 10 C 7.289180 5.536480 5.818366 4.135286 2.083010 11 C 6.424665 3.669919 5.278764 3.959863 1.348817 12 C 3.979192 2.980693 5.834851 2.417815 1.446929 13 C 3.997374 2.873728 4.882976 1.410752 2.493288 14 C 2.847167 3.020389 5.876047 2.445183 3.839815 15 C 3.768989 3.876956 5.605331 2.933397 5.038603 16 C 1.740827 4.197609 7.174953 2.964492 4.299836 17 C 1.712462 6.250769 9.541372 5.009003 5.940964 18 C 2.547972 6.309645 8.822141 4.125149 5.454141 19 C 8.186763 11.572810 12.384427 8.056590 9.440384 20 C 3.980527 7.605007 9.548963 4.815480 6.231200 21 C 4.689257 8.714626 10.927930 6.167710 7.296236 22 C 6.064370 9.946114 11.743939 7.056439 8.233300 23 C 6.767496 10.213505 11.332945 6.845753 8.257708 24 C 6.303061 9.289628 10.009737 5.657102 7.333815 25 C 4.991206 7.960167 9.048576 4.509448 6.269018 26 C 5.217999 2.375981 3.628451 2.354748 2.919343 27 C 6.399300 3.626930 2.350935 2.643218 3.596548 28 C 7.561603 4.079704 1.348657 4.028474 4.565550 29 C 7.789842 3.621583 2.354716 4.943363 4.982034 30 C 6.856384 2.348802 3.612213 4.794413 4.512196 31 C 5.533166 1.359235 4.069503 3.682467 3.501849 32 H 8.154368 6.605486 6.329312 4.836212 3.124661 33 H 6.465437 3.013462 5.313457 4.478260 2.136701 34 H 4.144812 4.776963 5.732591 0.975179 3.360144 35 H 2.829129 2.292366 6.194213 3.360852 4.071791 36 H 2.443429 7.140222 10.617641 6.069302 6.840902 37 H 4.403634 8.733269 11.458350 6.685242 7.567319 38 H 6.756419 10.817071 12.803474 8.090928 9.114263 39 H 7.133085 9.727527 9.850092 5.823837 7.633670 40 H 4.943325 7.326830 8.017140 3.615157 5.694435 41 H 6.560196 4.516284 2.590238 2.247330 3.784473 42 H 8.822768 4.509126 2.597960 5.986983 5.942174 43 H 7.284796 2.560642 4.511722 5.763686 5.216616 44 H 3.851045 2.331116 6.274198 3.364421 2.066007 45 H 3.514627 3.900081 6.719361 2.642884 2.055930 46 H 4.266488 4.714626 5.515192 2.592936 5.191481 47 H 3.560858 4.458894 6.570297 3.925973 5.950742 48 H 4.657072 3.575875 4.862358 3.313572 5.210245 6 7 8 9 10 6 N 0.000000 7 N 2.276287 0.000000 8 N 4.720405 6.646659 0.000000 9 N 9.656275 11.890407 7.635489 0.000000 10 C 1.326523 1.358954 6.028477 10.640412 0.000000 11 C 2.214106 1.323548 5.785794 11.737188 2.083586 12 C 2.447354 3.606627 3.370546 10.074072 3.477003 13 C 3.265238 4.403889 2.993288 10.062501 4.256780 14 C 4.652062 5.860313 2.472858 10.052718 5.735570 15 C 5.730436 6.890313 3.134789 10.319194 6.751971 16 C 4.874917 6.479159 1.307484 8.897152 6.121478 17 C 6.266090 8.108793 2.310164 7.762732 7.568526 18 C 5.552936 7.579991 1.379007 6.863751 6.879079 19 C 8.714243 10.972956 6.483337 1.169104 9.762907 20 C 6.020785 8.213453 2.458538 5.400330 7.313153 21 C 7.043754 9.234948 3.740701 4.835000 8.305426 22 C 7.791274 10.036112 4.882354 3.514030 8.987911 23 C 7.653498 9.928746 5.091248 2.593341 8.788031 24 C 6.721500 8.985483 4.240699 3.516514 7.854191 25 C 5.845466 8.087114 2.856838 4.838246 7.070097 26 C 3.833374 4.208019 4.446548 11.412503 4.430974 27 C 4.158459 4.372821 5.218221 11.618981 4.527164 28 C 5.174875 4.827538 6.566245 12.944851 5.256653 29 C 5.841131 5.134460 7.232890 14.015501 5.851790 30 C 5.611694 4.985308 6.701989 13.853887 5.772560 31 C 4.670542 4.524809 5.371850 12.616933 5.098033 32 H 2.100294 2.148866 6.709156 10.534060 1.081560 33 H 3.242650 2.151913 6.192790 12.584443 3.145264 34 H 3.388138 5.240977 1.983690 8.229412 4.580372 35 H 5.110284 6.004841 3.324995 10.956470 6.096268 36 H 7.132797 8.974409 3.354026 7.718704 8.419739 37 H 7.453316 9.553636 4.089907 5.637944 8.718693 38 H 8.672338 10.892459 5.844918 3.493974 9.845551 39 H 6.907722 9.124533 4.876298 3.498846 7.945021 40 H 5.298534 7.476130 2.497158 5.652656 6.499783 41 H 4.005511 4.593529 4.974510 10.834439 4.442889 42 H 6.763993 5.822641 8.306740 15.025909 6.634925 43 H 6.401288 5.581005 7.456668 14.752187 6.506564 44 H 3.282944 3.946353 3.957770 10.893636 4.121325 45 H 2.571029 4.213715 2.761242 9.148443 3.791945 46 H 5.637534 6.997030 2.943432 9.581391 6.679395 47 H 6.671247 7.876602 3.428022 10.476485 7.742472 48 H 5.998286 6.829544 4.147259 11.282212 6.861616 11 12 13 14 15 11 C 0.000000 12 C 2.520988 0.000000 13 C 3.390629 1.548779 0.000000 14 C 4.737019 2.534786 1.561392 0.000000 15 C 5.850994 3.901128 2.549565 1.528728 0.000000 16 C 5.426802 2.928524 2.516762 1.499862 2.480047 17 C 7.154284 4.693516 4.792252 3.906779 4.693533 18 C 6.756578 4.343316 4.274175 3.663666 4.331519 19 C 10.742223 8.985805 8.969452 8.914447 9.213154 20 C 7.576207 5.346682 5.300880 4.923604 5.443373 21 C 8.628805 6.443127 6.576421 6.147096 6.724825 22 C 9.567470 7.527509 7.646629 7.343982 7.834988 23 C 9.584902 7.693323 7.669966 7.541802 7.892078 24 C 8.650067 6.803314 6.610826 6.586747 6.836924 25 C 7.604241 5.584037 5.342972 5.222872 5.535229 26 C 3.227252 2.515715 1.519449 2.531670 3.005301 27 C 3.751646 3.588438 2.532418 3.615321 3.660050 28 C 4.340901 4.724333 3.804486 4.764155 4.669757 29 C 4.509320 5.079850 4.348087 5.124910 5.133047 30 C 4.072753 4.385134 3.843542 4.426657 4.687881 31 C 3.409937 3.099114 2.555408 3.129353 3.659330 32 H 3.127849 4.465246 5.172622 6.654915 7.603083 33 H 1.082178 2.847774 3.616579 4.768367 5.863718 34 H 4.562303 2.658529 1.928313 2.480108 3.027150 35 H 4.762835 2.748768 2.161653 1.094431 2.152264 36 H 8.036825 5.632085 5.843413 4.942794 5.704737 37 H 8.863442 6.627732 6.883880 6.320700 7.001389 38 H 10.433134 8.413923 8.621832 8.279311 8.809019 39 H 8.902479 7.239606 6.939212 7.059275 7.183805 40 H 6.994347 5.045391 4.591886 4.589661 4.777483 41 H 4.163335 3.836413 2.730316 3.855657 3.791516 42 H 5.328925 6.126793 5.431436 6.175938 6.100739 43 H 4.646613 5.061024 4.691689 5.105106 5.413989 44 H 2.694490 1.092568 2.190124 2.736827 4.178820 45 H 3.305607 1.092687 2.170743 2.794738 4.195275 46 H 6.103822 4.194353 2.775128 2.165329 1.092684 47 H 6.783657 4.700040 3.505281 2.171141 1.092461 48 H 5.800185 4.235044 2.812041 2.171195 1.092928 16 17 18 19 20 16 C 0.000000 17 C 2.428618 0.000000 18 C 2.227405 1.375380 0.000000 19 C 7.736989 6.607818 5.694649 0.000000 20 C 3.591131 2.532751 1.463472 4.231232 0.000000 21 C 4.723649 3.010919 2.498762 3.715357 1.403952 22 C 5.978642 4.392259 3.769378 2.451568 2.426083 23 C 6.328815 5.208496 4.270414 1.424241 2.806991 24 C 5.538951 4.951754 3.760929 2.451242 2.425925 25 C 4.154906 3.775911 2.484822 3.716567 1.403019 26 C 3.854843 6.216564 5.758513 10.345917 6.783529 27 C 4.875906 7.233723 6.578625 10.616214 7.417286 28 C 6.127954 8.521382 7.929479 11.960794 8.797528 29 C 6.571902 8.961624 8.561908 12.991754 9.578590 30 C 5.857385 8.168652 7.955170 12.780634 9.103790 31 C 4.512067 6.802418 6.596639 11.524493 7.767047 32 H 6.956642 8.273634 7.488627 9.743475 7.739113 33 H 5.613479 7.422148 7.185040 11.554658 8.154229 34 H 2.472225 4.230048 3.227476 7.162089 3.843987 35 H 2.115344 4.249747 4.328819 9.804409 5.697648 36 H 3.487164 1.080431 2.219236 6.604320 2.939115 37 H 4.834139 2.705537 2.726049 4.580941 2.163414 38 H 6.868393 5.049214 4.643524 2.673615 3.409455 39 H 6.179772 5.896111 4.631154 2.673506 3.409147 40 H 3.772473 4.056150 2.686889 4.591020 2.151742 41 H 4.905443 7.155689 6.320118 9.875257 6.974474 42 H 7.636444 10.028537 9.639517 14.016775 10.651360 43 H 6.498204 8.715413 8.646668 13.660897 9.868299 44 H 3.204508 4.859938 4.812597 9.784418 5.968254 45 H 2.590895 3.895914 3.504015 8.053718 4.427053 46 H 2.766826 4.823446 4.170802 8.512752 5.043338 47 H 2.699158 4.528451 4.383349 9.363573 5.539045 48 H 3.434615 5.724201 5.388985 10.192668 6.493622 21 22 23 24 25 21 C 0.000000 22 C 1.383594 0.000000 23 C 2.413295 1.404067 0.000000 24 C 2.787313 2.426021 1.402962 0.000000 25 C 2.413433 2.788135 2.413981 1.385064 0.000000 26 C 8.081564 9.131425 9.082734 7.952044 6.727183 27 C 8.773707 9.694129 9.448982 8.205614 7.103517 28 C 10.154881 11.078864 10.814537 9.552419 8.472186 29 C 10.897263 11.919966 11.783525 10.578380 9.418355 30 C 10.356125 11.475580 11.500306 10.390485 9.144749 31 C 8.996500 10.136787 10.218261 9.158020 7.882451 32 H 8.673802 9.209965 8.895816 7.982731 7.365446 33 H 9.207582 10.237580 10.341585 9.417942 8.291177 34 H 5.203669 6.092680 5.916283 4.763058 3.565515 35 H 6.812631 8.081659 8.408205 7.538356 6.160573 36 H 2.899618 4.228271 5.277034 5.303442 4.312118 37 H 1.085627 2.131448 3.391251 3.872835 3.402771 38 H 2.146455 1.084714 2.158390 3.408285 3.872832 39 H 3.872065 3.408493 2.157406 1.084763 2.147527 40 H 3.395778 3.872662 3.397325 2.142384 1.084549 41 H 8.349819 9.156397 8.778696 7.481619 6.479941 42 H 11.975734 12.989237 12.826591 11.602259 10.462669 43 H 11.071625 12.242772 12.352337 11.290862 10.013654 44 H 6.969610 8.143716 8.455727 7.654761 6.393770 45 H 5.441789 6.519110 6.754706 5.968809 4.771882 46 H 6.387193 7.367353 7.255088 6.107414 4.887998 47 H 6.713803 7.861238 8.030772 7.082999 5.786699 48 H 7.793406 8.889721 8.894619 7.784868 6.510811 26 27 28 29 30 26 C 0.000000 27 C 1.395673 0.000000 28 C 2.407729 1.386342 0.000000 29 C 2.828862 2.432039 1.386152 0.000000 30 C 2.445991 2.788967 2.381735 1.391198 0.000000 31 C 1.396034 2.380697 2.720877 2.395497 1.385349 32 H 5.365855 5.285254 5.961131 6.654276 6.714412 33 H 3.183787 3.868364 4.245311 4.078952 3.420914 34 H 3.189390 3.601741 4.987054 5.872367 5.630650 35 H 2.737077 4.010137 4.961960 5.021632 4.074515 36 H 7.261118 8.304167 9.585345 9.990166 9.148220 37 H 8.394381 9.224302 10.588927 11.216804 10.552874 38 H 10.121364 10.729417 12.115470 12.926016 12.434933 39 H 8.168006 8.238404 9.536049 10.656316 10.609253 40 H 5.882141 6.141710 7.492664 8.491997 8.312131 41 H 2.149035 1.082394 2.147468 3.406309 3.871237 42 H 3.912275 3.407914 2.148978 1.083614 2.164102 43 H 3.412898 3.872479 3.379572 2.164286 1.084058 44 H 2.824461 4.090723 5.045646 5.106808 4.157183 45 H 3.456152 4.447852 5.677974 6.128764 5.452254 46 H 3.347248 3.675685 4.779413 5.505600 5.292719 47 H 4.009276 4.715543 5.641533 5.986769 5.448553 48 H 2.669490 3.163654 3.924391 4.276105 3.919723 31 32 33 34 35 31 C 0.000000 32 H 6.106032 0.000000 33 H 2.907660 4.160873 0.000000 34 H 4.429969 5.217323 5.122758 0.000000 35 H 2.808452 7.094119 4.559914 3.492571 0.000000 36 H 7.785029 9.092571 8.292568 5.270808 5.189577 37 H 9.173868 9.158930 9.355506 5.751160 6.834651 38 H 11.081348 10.043597 11.092758 7.129262 8.956059 39 H 9.450509 7.969480 9.722108 5.023084 8.071986 40 H 7.105938 6.827500 7.675387 2.722219 5.608368 41 H 3.369992 5.048274 4.523507 3.163679 4.496005 42 H 3.389167 7.372554 4.840871 6.925851 6.027355 43 H 2.136408 7.469394 3.804379 6.552406 4.551956 44 H 2.894306 5.164588 2.627227 3.606034 2.499958 45 H 4.134054 4.650206 3.770206 2.480003 3.158895 46 H 4.301664 7.418904 6.289534 2.582387 3.061314 47 H 4.463795 8.605242 6.732917 3.850654 2.517029 48 H 3.129748 7.734276 5.689355 3.686372 2.475928 36 37 38 39 40 36 H 0.000000 37 H 2.233284 0.000000 38 H 4.674211 2.455671 0.000000 39 H 6.326274 4.957566 4.303535 0.000000 40 H 4.798010 4.300020 4.957368 2.472357 0.000000 41 H 8.230997 8.911284 10.213989 7.410101 5.468917 42 H 11.052698 12.299086 14.000084 11.641182 9.517917 43 H 9.641767 11.183789 13.169551 11.563609 9.226315 44 H 5.719734 6.996768 8.969149 8.171359 5.929520 45 H 4.786305 5.614173 7.374814 6.498069 4.391666 46 H 5.849030 6.821650 8.386755 6.340736 4.028743 47 H 5.437961 6.891988 8.779334 7.511334 5.157820 48 H 6.732043 8.074712 9.875843 8.052090 5.681825 41 42 43 44 45 41 H 0.000000 42 H 4.290850 0.000000 43 H 4.954843 2.522312 0.000000 44 H 4.565114 6.110502 4.624464 0.000000 45 H 4.501540 7.186155 6.118410 1.774184 0.000000 46 H 3.490352 6.466612 6.137506 4.713537 4.365984 47 H 4.866671 6.904685 6.044803 4.842200 4.873713 48 H 3.493632 5.176804 4.639173 4.425175 4.764307 46 47 48 46 H 0.000000 47 H 1.773006 0.000000 48 H 1.771897 1.770416 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2380882 0.0703445 0.0647230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.7356221845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.036289 0.006960 -0.003007 Rot= 0.999999 -0.000054 -0.000203 0.001014 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2916 2734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1272 222. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28978645 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000234654 0.000073341 0.000372806 2 9 -0.000024370 0.000025031 0.000075442 3 9 -0.000118900 0.000050658 0.000130926 4 8 -0.000398176 -0.000799962 0.000188523 5 7 -0.000354858 0.000318995 0.000029459 6 7 0.000076105 -0.000024992 -0.000431758 7 7 0.000027856 -0.000041662 -0.000031390 8 7 0.000353366 -0.000036148 -0.000076987 9 7 0.000407636 -0.000256867 0.000215011 10 6 0.000550225 -0.000168476 0.000396467 11 6 -0.000249263 0.000264003 -0.000415052 12 6 -0.000212352 0.000423908 0.000551942 13 6 0.000801083 -0.000059016 0.000136978 14 6 -0.000893702 -0.000479363 -0.000255173 15 6 0.000042755 0.000092240 -0.000133807 16 6 0.000606418 -0.000151794 0.000062824 17 6 -0.000131452 0.000010506 0.000163029 18 6 -0.000317762 0.000288058 -0.000259812 19 6 -0.000829134 0.000531468 -0.000421214 20 6 -0.000240461 0.000080310 -0.000004895 21 6 -0.000231798 0.000072664 0.000541533 22 6 -0.000404330 0.000062818 0.000499377 23 6 0.000327944 -0.000120482 -0.000141593 24 6 0.000328667 -0.000047708 -0.000405016 25 6 0.000563406 -0.000269744 -0.000163098 26 6 -0.000058808 0.000364567 0.000159234 27 6 -0.000143593 0.000098528 -0.000105827 28 6 0.000545758 -0.000262112 -0.000364987 29 6 -0.000512439 0.000206829 0.000309269 30 6 -0.000007453 0.000134412 -0.000217214 31 6 0.000353879 -0.000358449 -0.000271176 32 1 -0.000020264 -0.000001367 0.000013603 33 1 -0.000086540 -0.000239889 0.000290127 34 1 0.000162486 0.000508173 -0.000189920 35 1 0.000068372 -0.000225920 0.000045057 36 1 -0.000029175 -0.000070055 0.000023007 37 1 0.000142738 -0.000095038 -0.000024544 38 1 -0.000138183 0.000065529 -0.000034069 39 1 0.000033684 0.000019239 -0.000129627 40 1 0.000050227 -0.000012076 0.000007737 41 1 0.000040183 -0.000042631 -0.000026506 42 1 0.000028260 -0.000006309 -0.000051960 43 1 0.000071205 -0.000022915 0.000013036 44 1 0.000280074 -0.000249180 0.000142564 45 1 -0.000322710 0.000170993 -0.000142176 46 1 -0.000009222 -0.000028415 0.000023749 47 1 0.000130850 0.000184259 -0.000022651 48 1 -0.000023582 0.000024041 -0.000071248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893702 RMS 0.000276577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626764 RMS 0.000173240 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 2 3 4 5 6 7 8 DE= -3.82D-05 DEPred=-4.23D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 7.1352D-01 4.9983D-01 Trust test= 9.02D-01 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00387 0.00442 0.00750 0.00795 Eigenvalues --- 0.01072 0.01237 0.01360 0.01532 0.01682 Eigenvalues --- 0.01712 0.01754 0.01817 0.01923 0.02048 Eigenvalues --- 0.02059 0.02074 0.02125 0.02134 0.02156 Eigenvalues --- 0.02172 0.02174 0.02194 0.02206 0.02209 Eigenvalues --- 0.02216 0.02221 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02264 0.02344 0.02434 0.02491 Eigenvalues --- 0.02548 0.03006 0.04117 0.04434 0.05016 Eigenvalues --- 0.05085 0.05400 0.05499 0.05613 0.05637 Eigenvalues --- 0.05908 0.07145 0.07850 0.09590 0.12542 Eigenvalues --- 0.15649 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16028 0.16084 0.16345 0.17866 Eigenvalues --- 0.18129 0.18968 0.20747 0.22013 0.22240 Eigenvalues --- 0.22393 0.22986 0.23315 0.23505 0.23706 Eigenvalues --- 0.23917 0.24489 0.24841 0.24942 0.24984 Eigenvalues --- 0.24997 0.25002 0.25185 0.25487 0.25841 Eigenvalues --- 0.26863 0.28824 0.29561 0.29826 0.30547 Eigenvalues --- 0.30742 0.32716 0.33776 0.34427 0.34463 Eigenvalues --- 0.34527 0.34581 0.34665 0.35148 0.35372 Eigenvalues --- 0.35392 0.35435 0.35463 0.35524 0.35604 Eigenvalues --- 0.35676 0.35926 0.36066 0.36361 0.36697 Eigenvalues --- 0.38440 0.38591 0.41444 0.42114 0.42271 Eigenvalues --- 0.43068 0.43221 0.44434 0.45162 0.46445 Eigenvalues --- 0.46675 0.46680 0.46923 0.47157 0.47342 Eigenvalues --- 0.47873 0.48156 0.49296 0.51090 0.51415 Eigenvalues --- 0.52049 0.53364 0.54433 0.55939 0.59331 Eigenvalues --- 0.62947 0.66457 1.23464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.67800221D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92615 0.51324 0.06625 0.25233 -0.56767 RFO-DIIS coefs: -0.08407 0.02265 -0.12888 Iteration 1 RMS(Cart)= 0.02691485 RMS(Int)= 0.00028773 Iteration 2 RMS(Cart)= 0.00043057 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28969 0.00051 -0.00160 0.00117 -0.00043 3.28925 R2 3.23608 -0.00017 0.00104 -0.00082 0.00022 3.23630 R3 2.56858 0.00007 0.00095 -0.00044 0.00051 2.56909 R4 2.54859 -0.00018 -0.00099 0.00049 -0.00050 2.54810 R5 2.66593 -0.00003 -0.00060 0.00030 -0.00030 2.66563 R6 1.84282 -0.00043 -0.00005 -0.00015 -0.00020 1.84263 R7 2.56796 0.00014 -0.00081 0.00065 -0.00015 2.56781 R8 2.54890 -0.00008 0.00081 -0.00062 0.00019 2.54909 R9 2.73430 0.00005 -0.00195 0.00120 -0.00074 2.73356 R10 2.50676 -0.00007 0.00028 -0.00008 0.00020 2.50696 R11 2.56805 0.00033 -0.00056 0.00053 -0.00004 2.56801 R12 2.50114 0.00033 -0.00160 0.00134 -0.00026 2.50089 R13 2.47079 -0.00011 -0.00014 0.00022 0.00009 2.47088 R14 2.60595 0.00001 -0.00067 0.00049 -0.00017 2.60577 R15 2.20929 0.00051 -0.00056 0.00048 -0.00009 2.20920 R16 2.04385 -0.00001 -0.00008 0.00011 0.00003 2.04389 R17 2.04502 -0.00017 0.00046 -0.00050 -0.00003 2.04499 R18 2.92677 0.00061 -0.00208 0.00220 0.00011 2.92688 R19 2.06465 -0.00039 0.00097 -0.00101 -0.00003 2.06462 R20 2.06488 -0.00020 0.00106 -0.00087 0.00019 2.06507 R21 2.95060 0.00050 -0.00245 0.00299 0.00054 2.95115 R22 2.87134 0.00040 -0.00022 0.00052 0.00031 2.87165 R23 2.88888 -0.00010 0.00013 -0.00027 -0.00013 2.88874 R24 2.83433 0.00016 -0.00182 0.00180 -0.00002 2.83431 R25 2.06817 -0.00019 0.00096 -0.00085 0.00011 2.06828 R26 2.06487 0.00001 -0.00008 0.00006 -0.00002 2.06486 R27 2.06445 -0.00021 0.00053 -0.00062 -0.00008 2.06437 R28 2.06533 0.00007 -0.00024 0.00028 0.00004 2.06537 R29 2.59909 0.00002 0.00035 -0.00027 0.00008 2.59917 R30 2.04172 0.00004 -0.00008 0.00013 0.00005 2.04177 R31 2.76556 -0.00005 0.00015 -0.00022 -0.00007 2.76550 R32 2.69142 -0.00053 0.00144 -0.00142 0.00003 2.69145 R33 2.65309 0.00040 -0.00100 0.00099 -0.00002 2.65307 R34 2.65132 0.00063 -0.00144 0.00153 0.00009 2.65141 R35 2.61461 -0.00026 0.00042 -0.00058 -0.00016 2.61446 R36 2.05154 -0.00016 0.00056 -0.00052 0.00004 2.05158 R37 2.65330 0.00055 -0.00120 0.00131 0.00011 2.65341 R38 2.04981 -0.00001 0.00014 -0.00006 0.00008 2.04989 R39 2.65121 0.00035 -0.00082 0.00083 0.00001 2.65122 R40 2.61739 -0.00029 0.00053 -0.00067 -0.00015 2.61724 R41 2.04990 0.00007 -0.00006 0.00017 0.00011 2.05001 R42 2.04950 0.00000 0.00013 -0.00007 0.00005 2.04956 R43 2.63744 0.00021 -0.00042 0.00039 -0.00003 2.63741 R44 2.63812 -0.00016 0.00004 -0.00027 -0.00023 2.63789 R45 2.61981 0.00017 -0.00006 0.00023 0.00017 2.61998 R46 2.04543 0.00004 -0.00026 0.00019 -0.00007 2.04536 R47 2.61945 0.00027 -0.00037 0.00046 0.00009 2.61953 R48 2.62898 -0.00028 0.00044 -0.00049 -0.00005 2.62893 R49 2.04773 0.00005 -0.00009 0.00010 0.00001 2.04774 R50 2.61793 0.00004 -0.00028 0.00013 -0.00015 2.61778 R51 2.04857 -0.00007 0.00026 -0.00023 0.00003 2.04860 A1 1.55992 0.00003 -0.00089 0.00104 0.00016 1.56009 A2 1.85716 -0.00012 0.00355 -0.00304 0.00051 1.85767 A3 1.91480 0.00001 0.00074 -0.00086 -0.00013 1.91467 A4 2.11896 -0.00005 0.00261 -0.00005 0.00254 2.12150 A5 2.24689 0.00003 -0.00305 0.00070 -0.00237 2.24452 A6 1.77544 0.00026 -0.00189 0.00225 0.00036 1.77579 A7 1.77878 0.00017 -0.00104 0.00151 0.00047 1.77925 A8 1.95456 -0.00027 0.00028 -0.00044 -0.00015 1.95441 A9 2.02291 -0.00031 0.00194 -0.00249 -0.00055 2.02236 A10 2.11345 0.00014 -0.00106 0.00121 0.00015 2.11360 A11 2.14679 0.00017 -0.00087 0.00127 0.00040 2.14719 A12 1.93283 -0.00013 0.00026 -0.00041 -0.00015 1.93268 A13 2.14068 -0.00027 0.00053 -0.00122 -0.00070 2.13998 A14 2.20953 0.00040 -0.00073 0.00159 0.00085 2.21038 A15 1.96567 -0.00044 0.00209 -0.00093 0.00116 1.96683 A16 1.88630 0.00008 -0.00302 0.00048 -0.00253 1.88377 A17 1.87239 0.00029 0.00175 0.00101 0.00277 1.87516 A18 1.93459 0.00021 -0.00052 0.00067 0.00015 1.93475 A19 1.90788 0.00006 -0.00212 0.00058 -0.00156 1.90633 A20 1.89476 -0.00019 0.00192 -0.00186 0.00007 1.89483 A21 1.91070 0.00010 -0.00167 0.00162 -0.00007 1.91063 A22 1.93051 -0.00025 -0.00115 0.00085 -0.00032 1.93019 A23 1.86566 0.00008 0.00143 -0.00142 0.00001 1.86567 A24 1.90544 0.00009 -0.00190 0.00118 -0.00072 1.90472 A25 1.92249 -0.00007 0.00306 -0.00117 0.00190 1.92439 A26 1.92881 0.00005 0.00032 -0.00109 -0.00076 1.92805 A27 1.94058 -0.00017 0.00081 -0.00097 -0.00019 1.94039 A28 1.93002 -0.00043 -0.00422 0.00307 -0.00115 1.92887 A29 1.87908 0.00027 0.00030 -0.00037 -0.00007 1.87902 A30 1.91884 0.00052 -0.00211 0.00237 0.00025 1.91909 A31 1.90495 -0.00016 0.00270 -0.00230 0.00040 1.90535 A32 1.88906 -0.00003 0.00277 -0.00198 0.00079 1.88986 A33 1.92466 0.00004 -0.00074 0.00039 -0.00035 1.92431 A34 1.93295 -0.00011 0.00092 -0.00094 -0.00002 1.93293 A35 1.93253 0.00001 0.00015 0.00012 0.00026 1.93280 A36 1.89306 0.00003 -0.00022 0.00020 -0.00002 1.89304 A37 1.89073 0.00001 -0.00077 0.00062 -0.00016 1.89057 A38 1.88870 0.00002 0.00066 -0.00037 0.00028 1.88898 A39 1.98766 0.00003 0.00098 -0.00090 0.00007 1.98773 A40 2.14269 -0.00003 0.00312 -0.00125 0.00185 2.14455 A41 2.15279 0.00000 -0.00401 0.00214 -0.00190 2.15089 A42 1.93274 -0.00019 0.00071 -0.00108 -0.00037 1.93236 A43 2.10074 0.00011 -0.00046 0.00051 0.00005 2.10079 A44 2.24960 0.00008 -0.00023 0.00056 0.00033 2.24993 A45 1.98986 0.00040 -0.00108 0.00137 0.00029 1.99015 A46 2.08950 -0.00030 0.00006 -0.00049 -0.00043 2.08906 A47 2.20378 -0.00011 0.00103 -0.00088 0.00015 2.20393 A48 2.11598 -0.00009 0.00091 -0.00082 0.00009 2.11607 A49 2.09745 -0.00017 0.00004 -0.00030 -0.00026 2.09718 A50 2.06975 0.00026 -0.00095 0.00112 0.00017 2.06993 A51 2.11171 -0.00014 0.00053 -0.00063 -0.00010 2.11161 A52 2.09687 0.00011 -0.00067 0.00079 0.00012 2.09699 A53 2.07455 0.00002 0.00013 -0.00015 -0.00002 2.07453 A54 2.09309 -0.00023 0.00104 -0.00103 0.00002 2.09310 A55 2.10038 -0.00005 0.00078 -0.00077 0.00000 2.10038 A56 2.08971 0.00028 -0.00182 0.00180 -0.00002 2.08969 A57 2.09746 -0.00029 0.00091 -0.00092 -0.00001 2.09745 A58 2.09835 -0.00017 0.00126 -0.00126 0.00000 2.09835 A59 2.08738 0.00046 -0.00217 0.00218 0.00001 2.08739 A60 2.09363 -0.00030 0.00161 -0.00156 0.00005 2.09367 A61 2.08966 0.00027 -0.00181 0.00175 -0.00006 2.08961 A62 2.09990 0.00003 0.00020 -0.00019 0.00001 2.09990 A63 2.11081 -0.00006 -0.00007 -0.00008 -0.00014 2.11066 A64 2.08065 0.00008 -0.00094 0.00093 -0.00002 2.08064 A65 2.09170 -0.00002 0.00101 -0.00085 0.00016 2.09186 A66 2.10419 0.00023 -0.00055 0.00072 0.00016 2.10435 A67 2.13608 0.00001 0.00000 0.00000 0.00000 2.13609 A68 2.04255 -0.00024 0.00055 -0.00066 -0.00012 2.04243 A69 2.09214 0.00012 -0.00033 0.00037 0.00004 2.09217 A70 2.08989 -0.00002 -0.00021 0.00004 -0.00017 2.08972 A71 2.10115 -0.00010 0.00055 -0.00041 0.00013 2.10129 A72 2.06876 0.00005 0.00032 -0.00012 0.00019 2.06895 A73 2.07442 0.00014 -0.00053 0.00048 -0.00005 2.07437 A74 2.14001 -0.00018 0.00021 -0.00036 -0.00015 2.13986 A75 2.06100 0.00009 -0.00012 0.00022 0.00010 2.06110 A76 2.10226 -0.00008 -0.00024 0.00001 -0.00024 2.10202 A77 2.11993 -0.00001 0.00036 -0.00023 0.00013 2.12006 A78 2.08141 -0.00007 0.00011 -0.00027 -0.00017 2.08124 A79 2.11961 0.00001 0.00037 -0.00018 0.00019 2.11979 A80 2.08216 0.00006 -0.00047 0.00046 -0.00001 2.08215 A81 2.07964 -0.00019 0.00034 -0.00067 -0.00034 2.07931 A82 2.05412 -0.00009 0.00010 -0.00009 0.00001 2.05413 A83 2.14926 0.00028 -0.00042 0.00072 0.00029 2.14955 A84 3.13845 0.00028 0.00385 -0.00416 -0.00031 3.13814 A85 3.14142 0.00003 -0.00236 0.00239 0.00004 3.14146 D1 0.00096 -0.00004 -0.00230 0.00116 -0.00115 -0.00019 D2 3.13288 0.00007 0.00292 0.00034 0.00331 3.13619 D3 0.00367 0.00005 0.00161 -0.00037 0.00125 0.00491 D4 -3.12323 0.00003 0.00044 0.00035 0.00079 -3.12243 D5 1.27717 -0.00021 0.00993 -0.00574 0.00419 1.28136 D6 -0.82322 -0.00023 0.01411 -0.00878 0.00533 -0.81789 D7 -2.92396 -0.00020 0.01350 -0.00707 0.00643 -2.91753 D8 0.00525 0.00005 -0.00013 0.00009 -0.00004 0.00521 D9 3.07660 -0.00006 0.00319 -0.00280 0.00045 3.07705 D10 -0.00704 -0.00004 0.00086 -0.00075 0.00011 -0.00693 D11 -3.13192 0.00000 -0.00133 0.00157 0.00023 -3.13169 D12 -3.07176 0.00008 -0.00321 0.00247 -0.00069 -3.07245 D13 0.08655 0.00012 -0.00540 0.00479 -0.00058 0.08597 D14 -1.48188 0.00022 0.01990 0.00421 0.02410 -1.45778 D15 2.65824 0.00018 0.02130 0.00363 0.02493 2.68317 D16 0.61819 0.00021 0.01966 0.00504 0.02471 0.64290 D17 1.57491 0.00009 0.02423 0.00064 0.02485 1.59976 D18 -0.56816 0.00005 0.02563 0.00006 0.02569 -0.54247 D19 -2.60822 0.00008 0.02399 0.00146 0.02547 -2.58275 D20 -0.00201 -0.00005 -0.00065 0.00060 -0.00004 -0.00205 D21 3.13068 -0.00002 0.00068 -0.00074 -0.00007 3.13061 D22 -0.00199 0.00002 0.00115 -0.00104 0.00010 -0.00188 D23 -3.13449 0.00000 -0.00020 0.00034 0.00013 -3.13436 D24 0.00531 0.00001 -0.00116 0.00103 -0.00013 0.00518 D25 3.12937 -0.00004 0.00116 -0.00144 -0.00027 3.12910 D26 -0.00533 0.00001 0.00231 -0.00160 0.00071 -0.00462 D27 -3.13718 -0.00010 -0.00307 -0.00076 -0.00379 -3.14097 D28 0.00831 0.00003 -0.00104 0.00132 0.00028 0.00859 D29 3.14059 0.00004 -0.00020 0.00076 0.00056 3.14115 D30 1.09356 0.00019 0.02615 -0.00018 0.02595 1.11952 D31 -3.07401 0.00001 0.02247 0.00260 0.02507 -3.04894 D32 -0.95310 0.00008 0.02360 0.00127 0.02487 -0.92823 D33 -3.07386 0.00014 0.02335 0.00027 0.02361 -3.05025 D34 -0.95825 -0.00004 0.01967 0.00305 0.02273 -0.93552 D35 1.16266 0.00003 0.02080 0.00172 0.02252 1.18519 D36 -0.98595 0.00007 0.02404 -0.00124 0.02280 -0.96316 D37 1.12966 -0.00011 0.02037 0.00154 0.02192 1.15157 D38 -3.03262 -0.00004 0.02150 0.00021 0.02171 -3.01091 D39 -1.01531 -0.00011 0.00716 -0.00086 0.00630 -1.00901 D40 1.12152 0.00013 0.00205 0.00364 0.00568 1.12720 D41 -3.10116 0.00002 0.00320 0.00275 0.00596 -3.09520 D42 -3.11883 -0.00014 0.01119 -0.00415 0.00704 -3.11178 D43 -0.98200 0.00010 0.00608 0.00035 0.00643 -0.97558 D44 1.07851 -0.00001 0.00723 -0.00054 0.00670 1.08521 D45 1.04728 -0.00014 0.00841 -0.00278 0.00563 1.05292 D46 -3.09908 0.00011 0.00330 0.00172 0.00502 -3.09406 D47 -1.03857 -0.00001 0.00445 0.00083 0.00529 -1.03328 D48 -0.00006 -0.00009 0.00707 -0.00002 0.00705 0.00699 D49 -3.11161 -0.00013 0.00722 -0.00229 0.00492 -3.10669 D50 2.07436 0.00004 0.00757 0.00044 0.00801 2.08237 D51 -1.03719 -0.00000 0.00771 -0.00183 0.00589 -1.03130 D52 -2.10188 0.00014 0.00741 0.00045 0.00786 -2.09402 D53 1.06975 0.00009 0.00755 -0.00182 0.00573 1.07548 D54 1.01371 -0.00012 -0.00702 0.00575 -0.00127 1.01244 D55 3.10926 -0.00012 -0.00718 0.00566 -0.00153 3.10773 D56 -1.07867 -0.00016 -0.00566 0.00465 -0.00101 -1.07969 D57 -1.12956 0.00019 -0.00072 0.00086 0.00015 -1.12941 D58 0.96600 0.00019 -0.00088 0.00077 -0.00011 0.96588 D59 3.06124 0.00014 0.00064 -0.00024 0.00040 3.06164 D60 3.08407 0.00001 -0.00447 0.00326 -0.00121 3.08287 D61 -1.10356 0.00001 -0.00463 0.00316 -0.00147 -1.10503 D62 0.99169 -0.00003 -0.00311 0.00216 -0.00096 0.99074 D63 2.26986 0.00006 -0.01615 0.00095 -0.01520 2.25465 D64 -0.88232 0.00017 -0.01034 0.00005 -0.01031 -0.89264 D65 -1.86385 -0.00010 -0.01949 0.00343 -0.01605 -1.87990 D66 1.26715 0.00002 -0.01369 0.00253 -0.01116 1.25599 D67 0.21545 -0.00001 -0.01578 0.00083 -0.01494 0.20051 D68 -2.93673 0.00010 -0.00998 -0.00007 -0.01005 -2.94678 D69 -0.00748 -0.00006 -0.00070 -0.00043 -0.00114 -0.00862 D70 -3.13905 -0.00007 -0.00160 0.00017 -0.00144 -3.14048 D71 3.11782 -0.00003 0.00059 -0.00124 -0.00065 3.11717 D72 -0.01375 -0.00004 -0.00031 -0.00063 -0.00094 -0.01469 D73 3.01126 -0.00002 0.00180 -0.00092 0.00088 3.01213 D74 -0.13253 0.00001 0.00200 -0.00051 0.00150 -0.13103 D75 -0.14088 -0.00001 0.00274 -0.00155 0.00119 -0.13969 D76 2.99852 0.00002 0.00294 -0.00113 0.00181 3.00033 D77 3.13507 0.00003 -0.00022 0.00064 0.00042 3.13549 D78 -0.01779 0.00004 -0.00120 0.00139 0.00020 -0.01759 D79 -0.00436 -0.00000 -0.00042 0.00023 -0.00019 -0.00455 D80 3.12596 0.00001 -0.00140 0.00098 -0.00041 3.12555 D81 -3.13599 -0.00004 0.00039 -0.00097 -0.00058 -3.13656 D82 -0.00157 -0.00002 0.00064 -0.00077 -0.00013 -0.00170 D83 0.00347 -0.00001 0.00059 -0.00056 0.00003 0.00350 D84 3.13789 0.00001 0.00084 -0.00036 0.00047 3.13836 D85 0.00222 0.00001 -0.00016 0.00034 0.00018 0.00240 D86 3.13907 0.00000 -0.00015 0.00026 0.00012 3.13919 D87 -3.12825 0.00000 0.00080 -0.00041 0.00040 -3.12785 D88 0.00860 -0.00000 0.00082 -0.00049 0.00033 0.00894 D89 3.14087 -0.00002 0.00053 -0.00046 0.00008 3.14095 D90 0.00089 -0.00001 0.00059 -0.00060 -0.00001 0.00088 D91 0.00399 -0.00001 0.00051 -0.00037 0.00014 0.00413 D92 -3.13600 -0.00001 0.00057 -0.00051 0.00006 -3.13594 D93 3.14144 0.00000 -0.00037 0.00013 -0.00024 3.14120 D94 0.00208 -0.00000 -0.00064 0.00029 -0.00036 0.00173 D95 -0.00176 0.00000 -0.00043 0.00027 -0.00015 -0.00192 D96 -3.14112 -0.00000 -0.00070 0.00043 -0.00027 -3.14139 D97 -0.00045 0.00001 -0.00017 0.00031 0.00014 -0.00031 D98 -3.13482 -0.00002 -0.00041 0.00011 -0.00030 -3.13512 D99 3.13889 0.00001 0.00011 0.00016 0.00026 3.13916 D100 0.00452 -0.00001 -0.00013 -0.00005 -0.00018 0.00434 D101 -3.11733 -0.00002 -0.00236 -0.00050 -0.00285 -3.12019 D102 0.02193 -0.00001 -0.00247 0.00015 -0.00232 0.01961 D103 -0.00422 0.00002 -0.00250 0.00167 -0.00084 -0.00506 D104 3.13504 0.00003 -0.00262 0.00231 -0.00030 3.13474 D105 -0.00352 0.00005 0.00213 0.00252 0.00464 0.00112 D106 3.11803 0.00000 0.00312 -0.00040 0.00272 3.12075 D107 -3.11608 0.00000 0.00228 0.00030 0.00258 -3.11349 D108 0.00548 -0.00005 0.00327 -0.00261 0.00066 0.00614 D109 -3.14137 -0.00001 0.00121 -0.00090 0.00030 -3.14107 D110 0.00046 0.00001 0.00019 0.00016 0.00035 0.00081 D111 0.00257 -0.00002 0.00132 -0.00155 -0.00024 0.00233 D112 -3.13878 0.00000 0.00030 -0.00049 -0.00019 -3.13897 D113 -3.13902 0.00001 0.00050 -0.00008 0.00042 -3.13860 D114 0.00018 0.00001 -0.00046 0.00048 0.00002 0.00019 D115 0.00233 -0.00002 0.00152 -0.00115 0.00037 0.00270 D116 3.14152 -0.00001 0.00055 -0.00059 -0.00003 3.14149 D117 -0.00119 -0.00001 -0.00081 0.00026 -0.00056 -0.00174 D118 3.13623 -0.00000 -0.00084 0.00002 -0.00082 3.13542 D119 -3.14036 -0.00001 0.00016 -0.00031 -0.00015 -3.14051 D120 -0.00294 -0.00001 0.00013 -0.00054 -0.00041 -0.00335 D121 3.11904 -0.00001 -0.00064 -0.00121 -0.00186 3.11718 D122 -0.00279 0.00004 -0.00162 0.00167 0.00004 -0.00275 D123 -0.01847 -0.00001 -0.00062 -0.00098 -0.00160 -0.02008 D124 -3.14030 0.00004 -0.00160 0.00190 0.00030 -3.14000 Item Value Threshold Converged? Maximum Force 0.000627 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.171015 0.000006 NO RMS Displacement 0.026979 0.000004 NO Predicted change in Energy=-2.154642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886243 8.146719 6.753480 2 9 0 -1.889295 10.880679 2.921762 3 9 0 2.395718 9.369430 -0.048045 4 8 0 1.165551 8.385908 4.477939 5 7 0 1.091869 11.282757 4.973570 6 7 0 2.305156 11.061525 5.544014 7 7 0 2.369955 12.894374 4.196244 8 7 0 -0.468435 7.320214 6.521711 9 7 0 3.582800 3.950481 12.046155 10 6 0 3.024814 12.056849 5.042655 11 6 0 1.155398 12.369132 4.176491 12 6 0 -0.016632 10.375816 5.176421 13 6 0 0.019046 9.163736 4.212839 14 6 0 -1.277494 8.315586 4.408977 15 6 0 -1.271225 7.080833 3.507789 16 6 0 -1.422967 7.901773 5.843257 17 6 0 -2.141271 7.417547 8.112246 18 6 0 -0.851936 7.040860 7.816430 19 6 0 2.828834 4.477806 11.324933 20 6 0 0.089741 6.387699 8.726525 21 6 0 -0.207297 6.226697 10.089208 22 6 0 0.683799 5.601981 10.943480 23 6 0 1.907238 5.121048 10.450061 24 6 0 2.216737 5.279711 9.090888 25 6 0 1.316267 5.905656 8.244998 26 6 0 0.130701 9.638720 2.773693 27 6 0 1.226334 9.275292 1.989239 28 6 0 1.326266 9.737678 0.686008 29 6 0 0.371750 10.561921 0.110626 30 6 0 -0.723250 10.935014 0.883368 31 6 0 -0.821401 10.473181 2.185691 32 1 0 4.065354 12.183420 5.309238 33 1 0 0.300689 12.738843 3.625260 34 1 0 0.994018 7.918448 5.316288 35 1 0 -2.131035 8.948172 4.145909 36 1 0 -2.688909 7.295934 9.035659 37 1 0 -1.142571 6.603462 10.491625 38 1 0 0.444580 5.485150 11.995060 39 1 0 3.161298 4.908763 8.707437 40 1 0 1.554648 6.022048 7.193362 41 1 0 1.994251 8.634811 2.403468 42 1 0 0.485243 10.902945 -0.911652 43 1 0 -1.498940 11.582233 0.490142 44 1 0 -0.942231 10.943143 5.053651 45 1 0 0.037753 10.017604 6.207396 46 1 0 -0.392161 6.465793 3.714934 47 1 0 -2.164646 6.474929 3.675277 48 1 0 -1.247229 7.370687 2.454252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811497 0.000000 3 F 8.697981 5.428164 0.000000 4 O 4.653206 4.240006 4.792197 0.000000 5 N 5.369189 3.641280 5.529688 2.939866 0.000000 6 N 6.075321 4.949983 5.843158 3.097442 1.358829 7 N 7.530425 4.880623 5.517235 4.675062 2.198874 8 N 2.565662 5.258838 7.454150 2.825352 4.531339 9 N 9.352504 12.697480 13.305782 9.099121 10.487539 10 C 7.290859 5.479966 5.790786 4.153501 2.083331 11 C 6.387841 3.613861 5.327599 3.994628 1.348919 12 C 3.961144 2.974095 5.841856 2.417678 1.446535 13 C 3.991226 2.873419 4.883238 1.410592 2.493974 14 C 2.848382 3.027509 5.870956 2.445030 3.838848 15 C 3.778743 3.894132 5.597152 2.929554 5.038739 16 C 1.740598 4.198390 7.172434 2.966295 4.302535 17 C 1.712577 6.244829 9.538577 5.008091 5.936693 18 C 2.547782 6.306988 8.821534 4.126128 5.463875 19 C 8.186648 11.570255 12.387905 8.057363 9.469119 20 C 3.980394 7.602547 9.549939 4.816709 6.249042 21 C 4.689384 8.709819 10.927779 6.167110 7.308990 22 C 6.064404 9.941500 11.744699 7.055888 8.250914 23 C 6.767338 10.210891 11.335678 6.846579 8.283927 24 C 6.302667 9.289158 10.013886 5.659748 7.365745 25 C 4.990799 7.960107 9.051933 4.512770 6.298080 26 C 5.212170 2.375873 3.628364 2.354762 2.909666 27 C 6.394134 3.626846 2.350925 2.643544 3.599198 28 C 7.555832 4.079814 1.348394 4.028877 4.563485 29 C 7.783009 3.621660 2.354498 4.943539 4.968541 30 C 6.849186 2.348971 3.612000 4.794419 4.488355 31 C 5.526363 1.359505 4.069115 3.682266 3.476821 32 H 8.167343 6.546375 6.277476 4.849847 3.124977 33 H 6.405459 2.956977 5.406963 4.519192 2.136373 34 H 4.144159 4.777245 5.731159 0.975075 3.383136 35 H 2.830564 2.300338 6.185321 3.360634 4.064777 36 H 2.443587 7.132287 10.614447 6.067760 6.832980 37 H 4.404062 8.726683 11.456645 6.683484 7.572150 38 H 6.756663 10.811264 12.803552 8.089580 9.128667 39 H 7.132675 9.728633 9.856070 5.827709 7.671512 40 H 4.942594 7.328957 8.021866 3.621153 5.728586 41 H 6.555918 4.516025 2.590513 2.247693 3.798859 42 H 8.815778 4.509323 2.597576 5.987152 5.928582 43 H 7.277140 2.560729 4.511597 5.763552 5.186820 44 H 3.806388 2.333619 6.296489 3.363575 2.063810 45 H 3.513996 3.905611 6.716447 2.631612 2.057693 46 H 4.275362 4.728821 5.510298 2.587563 5.195156 47 H 3.576439 4.478196 6.560350 3.922540 5.950266 48 H 4.666042 3.598730 4.850518 3.308699 5.207939 6 7 8 9 10 6 N 0.000000 7 N 2.275965 0.000000 8 N 4.758793 6.673493 0.000000 9 N 9.719936 11.961827 7.634598 0.000000 10 C 1.326626 1.358933 6.068451 10.727234 0.000000 11 C 2.214023 1.323411 5.799005 11.776993 2.083861 12 C 2.448677 3.605506 3.369070 10.071449 3.477665 13 C 3.255753 4.409615 2.994512 10.061770 4.253626 14 C 4.654446 5.857853 2.471636 10.050029 5.736589 15 C 5.725611 6.894158 3.128178 10.308460 6.750740 16 C 4.896170 6.482667 1.307532 8.896423 6.139086 17 C 6.296436 8.104434 2.310336 7.762807 7.591702 18 C 5.594359 7.599339 1.378916 6.863519 6.919766 19 C 8.777165 11.039356 6.482454 1.169059 9.846183 20 C 6.072980 8.249826 2.458120 5.400133 7.370536 21 C 7.095546 9.264295 3.740456 4.834835 8.360915 22 C 7.847908 10.077068 4.881804 3.513908 9.053475 23 C 7.714720 9.987438 5.090392 2.593309 8.865345 24 C 6.783620 9.053402 4.239631 3.516616 7.935413 25 C 5.903914 8.145234 2.855845 4.838252 7.142220 26 C 3.798329 4.199666 4.447704 11.412782 4.401298 27 C 4.122003 4.390500 5.218991 11.621019 4.504990 28 C 5.129426 4.834850 6.566621 12.947452 5.219577 29 C 5.788728 5.111305 7.233021 14.017091 5.796419 30 C 5.559575 4.937830 6.702434 13.854010 5.710181 31 C 4.625996 4.482104 5.372788 12.616312 5.046149 32 H 2.100491 2.149090 6.758410 10.648952 1.081578 33 H 3.242360 2.152226 6.192134 12.606309 3.145629 34 H 3.413192 5.282759 1.987385 8.230289 4.617940 35 H 5.108889 5.986146 3.325495 10.956218 6.086936 36 H 7.163236 8.964071 3.354255 7.719422 8.441387 37 H 7.499334 9.567927 4.090038 5.637730 8.763435 38 H 8.727754 10.928183 5.844536 3.493744 9.908621 39 H 6.971134 9.205817 4.875188 3.499001 8.033952 40 H 5.355365 7.541637 2.495840 5.652821 6.573108 41 H 3.981034 4.636710 4.975230 10.837335 4.442714 42 H 6.709162 5.797287 8.306645 15.027853 6.575309 43 H 6.346960 5.515909 7.456981 14.751581 6.435447 44 H 3.286334 3.938658 3.937676 10.875125 4.120425 45 H 2.582821 4.214226 2.762414 9.136107 3.799694 46 H 5.633986 7.013387 2.934936 9.567463 6.685691 47 H 6.671444 7.876756 3.419623 10.463153 7.743258 48 H 5.982336 6.828592 4.141653 11.270829 6.849109 11 12 13 14 15 11 C 0.000000 12 C 2.519290 0.000000 13 C 3.401056 1.548838 0.000000 14 C 4.733313 2.534422 1.561680 0.000000 15 C 5.856771 3.900673 2.549584 1.528657 0.000000 16 C 5.420643 2.922899 2.515992 1.499854 2.480197 17 C 7.132768 4.678088 4.787642 3.907273 4.698018 18 C 6.757887 4.334664 4.272128 3.662889 4.329178 19 C 10.778387 8.982616 8.968541 8.911842 9.202933 20 C 7.590519 5.340377 5.299504 4.922123 5.437635 21 C 8.634041 6.433274 6.573366 6.146040 6.721352 22 C 9.581696 7.519247 7.643921 7.342346 7.829344 23 C 9.615491 7.689287 7.668868 7.539382 7.882799 24 C 8.691239 6.803034 6.611419 6.583804 6.825021 25 C 7.639054 5.583467 5.343797 5.220192 5.524246 26 C 3.236201 2.517562 1.519611 2.531374 3.007836 27 C 3.789585 3.593640 2.532664 3.611831 3.655058 28 C 4.374611 4.730159 3.804835 4.760506 4.665644 29 C 4.517895 5.084069 4.348273 5.122681 5.134010 30 C 4.053477 4.386607 3.843671 4.427021 4.694952 31 C 3.386097 3.098645 2.555450 3.131491 3.668556 32 H 3.128170 4.466282 5.166545 6.657074 7.600045 33 H 1.082159 2.844414 3.634001 4.761311 5.873482 34 H 4.597149 2.660759 1.928449 2.478044 3.017216 35 H 4.743895 2.751513 2.161896 1.094487 2.152539 36 H 8.007968 5.614308 5.837919 4.943477 5.710818 37 H 8.854633 6.614362 6.879499 6.320457 7.001314 38 H 10.441479 8.403878 8.618354 8.278016 8.804769 39 H 8.956016 7.242650 6.941178 7.055924 7.169483 40 H 7.038920 5.048987 4.594758 4.586300 4.763406 41 H 4.218109 3.842397 2.730389 3.850752 3.781231 42 H 5.337417 6.131426 5.431629 6.173392 6.101244 43 H 4.610194 5.061017 4.691682 5.106593 5.424081 44 H 2.683822 1.092550 2.190275 2.726181 4.173171 45 H 3.302028 1.092786 2.169722 2.803756 4.198323 46 H 6.120244 4.191091 2.774148 2.165005 1.092675 47 H 6.783476 4.699396 3.505306 2.171030 1.092416 48 H 5.807166 4.237378 2.812669 2.171336 1.092947 16 17 18 19 20 16 C 0.000000 17 C 2.428733 0.000000 18 C 2.227254 1.375422 0.000000 19 C 7.736286 6.607979 5.694462 0.000000 20 C 3.590813 2.532852 1.463437 4.231081 0.000000 21 C 4.723541 3.011106 2.498788 3.715336 1.403944 22 C 5.978276 4.392402 3.769257 2.451622 2.425932 23 C 6.328139 5.208619 4.270214 1.424254 2.806827 24 C 5.538028 4.951800 3.760670 2.451259 2.425801 25 C 4.154063 3.775977 2.484645 3.716533 1.403068 26 C 3.853971 6.212536 5.757052 10.345948 6.782847 27 C 4.874300 7.230711 6.577845 10.617865 7.417618 28 C 6.125851 8.517971 7.928449 11.962887 8.797799 29 C 6.569662 8.957024 8.560064 12.992860 9.577963 30 C 5.855823 8.163335 7.952883 12.780420 9.102426 31 C 4.511298 6.797279 6.594466 11.523648 7.765555 32 H 6.981357 8.312195 7.543982 9.853631 7.814968 33 H 5.593545 7.376476 7.166691 11.572433 8.148892 34 H 2.473821 4.230641 3.229306 7.162986 3.845858 35 H 2.115964 4.251440 4.329741 9.804226 5.698238 36 H 3.487274 1.080458 2.219471 6.605157 2.939617 37 H 4.834414 2.705842 2.726253 4.580925 2.163498 38 H 6.868222 5.049458 4.643504 2.673664 3.409373 39 H 6.178763 5.896226 4.630958 2.673489 3.409117 40 H 3.771252 4.056055 2.686603 4.591090 2.151800 41 H 4.903761 7.153629 6.319938 9.877740 6.975509 42 H 7.633944 10.023837 9.637591 14.018161 10.650743 43 H 6.496722 8.709401 8.643910 13.659985 9.866362 44 H 3.178760 4.818975 4.782146 9.764758 5.941973 45 H 2.596736 3.890616 3.498792 8.041684 4.418702 46 H 2.766651 4.827170 4.167057 8.499352 5.035313 47 H 2.699279 4.536052 4.380940 9.350967 5.532177 48 H 3.434864 5.728385 5.386835 10.181946 6.488079 21 22 23 24 25 21 C 0.000000 22 C 1.383511 0.000000 23 C 2.413283 1.404123 0.000000 24 C 2.787359 2.426078 1.402967 0.000000 25 C 2.413592 2.788197 2.413952 1.384985 0.000000 26 C 8.079165 9.129436 9.082514 7.953581 6.728781 27 C 8.772612 9.693606 9.450231 8.208470 7.106127 28 C 10.153766 11.078469 10.816077 9.555543 8.474834 29 C 10.895025 11.918436 11.784089 10.580682 9.420240 30 C 10.352872 11.472877 11.499708 10.391793 9.145910 31 C 8.993071 10.133760 10.217172 9.158829 7.883343 32 H 8.751354 9.300265 8.997923 8.085756 7.455634 33 H 9.189599 10.229268 10.353246 9.443674 8.310585 34 H 5.204416 6.093238 5.917351 4.765037 3.568265 35 H 6.813956 8.082528 8.408142 7.537476 6.159815 36 H 2.900281 4.228997 5.277805 5.304109 4.312708 37 H 1.085647 2.131377 3.391256 3.872898 3.402962 38 H 2.146417 1.084756 2.158462 3.408366 3.872935 39 H 3.872166 3.408583 2.157422 1.084819 2.147507 40 H 3.395918 3.872753 3.397383 2.142435 1.084578 41 H 8.349636 9.156809 8.780761 7.485170 6.483164 42 H 11.973547 12.987833 12.827351 11.604725 10.464594 43 H 11.067619 12.239283 12.351071 11.291628 10.014325 44 H 6.938431 8.115546 8.434305 7.638902 6.376659 45 H 5.431344 6.507350 6.743252 5.959038 4.763878 46 H 6.381435 7.359059 7.242756 6.092127 4.873803 47 H 6.710540 7.855091 8.019410 7.067808 5.772623 48 H 7.789912 8.883929 8.885072 7.772784 6.500043 26 27 28 29 30 26 C 0.000000 27 C 1.395657 0.000000 28 C 2.407820 1.386434 0.000000 29 C 2.828840 2.432061 1.386198 0.000000 30 C 2.446006 2.788998 2.381824 1.391170 0.000000 31 C 1.395912 2.380494 2.720751 2.395283 1.385269 32 H 5.327849 5.247822 5.904110 6.580087 6.639095 33 H 3.219445 3.940757 4.324118 4.134814 3.438055 34 H 3.188956 3.600590 4.985928 5.871464 5.630228 35 H 2.734096 4.003768 4.954509 5.015140 4.071065 36 H 7.256105 8.300543 9.581253 9.984514 9.141476 37 H 8.390499 9.221765 10.586245 11.212837 10.547833 38 H 10.118511 10.728129 12.114289 12.923571 12.431193 39 H 8.171066 8.242866 9.540916 10.660438 10.612327 40 H 5.885695 6.146078 7.496914 8.495578 8.315172 41 H 2.148887 1.082357 2.147600 3.406375 3.871234 42 H 3.912255 3.407879 2.148880 1.083619 2.164158 43 H 3.412856 3.872517 3.379725 2.164382 1.084073 44 H 2.837412 4.107921 5.067102 5.128876 4.176036 45 H 3.455793 4.444839 5.676649 6.130125 5.455826 46 H 3.350639 3.672987 4.778348 5.509343 5.301068 47 H 4.011364 4.709937 5.636287 5.986948 5.455707 48 H 2.672958 3.156306 3.918189 4.277575 3.930224 31 32 33 34 35 31 C 0.000000 32 H 6.046639 0.000000 33 H 2.909411 4.161368 0.000000 34 H 4.429791 5.255772 5.155240 0.000000 35 H 2.807712 7.086282 4.533601 3.492288 0.000000 36 H 7.778467 9.132020 8.236223 5.271166 5.191413 37 H 9.168774 9.225808 9.320562 5.751375 6.836873 38 H 11.077313 10.132967 11.076566 7.129433 8.957426 39 H 9.452925 8.079957 9.763286 5.025454 8.070511 40 H 7.108794 6.914916 7.708379 2.726544 5.606553 41 H 3.369707 5.032454 4.604781 3.161987 4.489129 42 H 3.389034 7.290836 4.897770 6.924833 6.020379 43 H 2.136339 7.385559 3.795441 6.552088 4.549995 44 H 2.908721 5.165222 2.609538 3.600947 2.493422 45 H 4.137608 4.660366 3.760545 2.472847 3.177585 46 H 4.310683 7.423106 6.311833 2.568274 3.061312 47 H 4.473163 8.606370 6.731790 3.841071 2.517848 48 H 3.143075 7.716014 5.708275 3.676205 2.476141 36 37 38 39 40 36 H 0.000000 37 H 2.233946 0.000000 38 H 4.675013 2.455603 0.000000 39 H 6.327024 4.957683 4.303631 0.000000 40 H 4.798398 4.300183 4.957500 2.472478 0.000000 41 H 8.228641 8.909787 10.213739 7.415218 5.473834 42 H 11.046935 12.295123 13.997763 11.645530 9.521451 43 H 9.634015 11.177872 13.164909 11.566199 9.228934 44 H 5.675333 6.960211 8.938461 8.161057 5.918610 45 H 4.779252 5.603941 7.362452 6.488990 4.386065 46 H 5.854426 6.819502 8.379873 6.322697 4.010790 47 H 5.448173 6.893748 8.775335 7.492742 5.139570 48 H 6.737874 8.074587 9.871397 8.037319 5.668202 41 42 43 44 45 41 H 0.000000 42 H 4.290869 0.000000 43 H 4.954846 2.522587 0.000000 44 H 4.579824 6.133852 4.641548 0.000000 45 H 4.495538 7.187831 6.123437 1.774294 0.000000 46 H 3.481313 6.470197 6.148350 4.705465 4.360339 47 H 4.855823 6.904285 6.055808 4.833130 4.879829 48 H 3.479623 5.177607 4.653838 4.428582 4.769008 46 47 48 46 H 0.000000 47 H 1.772953 0.000000 48 H 1.771805 1.770576 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386904 0.0701031 0.0647457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.9520178159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.013859 0.003045 -0.001172 Rot= 1.000000 0.000002 -0.000020 0.000422 Ang= 0.05 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1317 26. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3087 1650. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980868 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000330066 -0.000009810 0.000332288 2 9 -0.000028675 -0.000047082 0.000030138 3 9 0.000038082 -0.000011677 0.000044345 4 8 -0.000266829 -0.000905827 0.000164262 5 7 -0.000135325 0.000679900 0.000054499 6 7 0.000088343 -0.000217727 -0.000253000 7 7 0.000149266 0.000159863 -0.000164555 8 7 0.000340432 -0.000035123 -0.000080627 9 7 0.000480920 -0.000308735 0.000269589 10 6 0.000220271 -0.000266460 0.000278200 11 6 -0.000227643 0.000136509 -0.000372609 12 6 -0.000254674 0.000269707 0.000565399 13 6 0.000690163 0.000019141 0.000026209 14 6 -0.000990846 -0.000521355 -0.000327868 15 6 0.000076498 0.000114879 -0.000124152 16 6 0.000725545 -0.000064063 0.000080769 17 6 -0.000082226 0.000111199 0.000090890 18 6 -0.000304425 0.000206420 -0.000226160 19 6 -0.000913374 0.000597807 -0.000471732 20 6 -0.000231157 0.000073016 -0.000020693 21 6 -0.000252607 0.000103720 0.000501983 22 6 -0.000324243 0.000015371 0.000571788 23 6 0.000303061 -0.000123657 -0.000136464 24 6 0.000412286 -0.000096847 -0.000382175 25 6 0.000504299 -0.000237715 -0.000155306 26 6 -0.000075792 0.000324746 0.000227020 27 6 -0.000141530 0.000098525 -0.000131297 28 6 0.000348272 -0.000183482 -0.000206318 29 6 -0.000477928 0.000173265 0.000279655 30 6 -0.000018557 0.000148823 -0.000226966 31 6 0.000349250 -0.000259249 -0.000150967 32 1 -0.000046370 -0.000000348 -0.000000467 33 1 -0.000046145 -0.000243333 0.000279788 34 1 0.000138759 0.000561205 -0.000103161 35 1 0.000073886 -0.000198761 0.000074657 36 1 -0.000011900 -0.000051737 0.000007530 37 1 0.000144845 -0.000111041 -0.000045496 38 1 -0.000129962 0.000070088 -0.000060060 39 1 0.000002105 0.000023767 -0.000114528 40 1 0.000034538 -0.000023193 0.000027872 41 1 0.000061533 -0.000068742 -0.000040178 42 1 0.000013754 0.000001118 -0.000053220 43 1 0.000085765 -0.000024058 0.000006712 44 1 0.000286809 -0.000262230 0.000167362 45 1 -0.000316942 0.000214642 -0.000161547 46 1 -0.000039718 -0.000058542 0.000007368 47 1 0.000106162 0.000183069 -0.000032649 48 1 -0.000027912 0.000044012 -0.000046127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990846 RMS 0.000275470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622114 RMS 0.000170558 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 2 3 4 5 6 7 8 9 DE= -2.22D-05 DEPred=-2.15D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4061D-01 3.0891D-01 Trust test= 1.03D+00 RLast= 1.03D-01 DXMaxT set to 5.00D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00388 0.00504 0.00720 0.00799 Eigenvalues --- 0.01034 0.01222 0.01311 0.01534 0.01684 Eigenvalues --- 0.01743 0.01807 0.01837 0.01921 0.02048 Eigenvalues --- 0.02057 0.02084 0.02125 0.02134 0.02156 Eigenvalues --- 0.02173 0.02174 0.02193 0.02205 0.02209 Eigenvalues --- 0.02217 0.02230 0.02235 0.02244 0.02252 Eigenvalues --- 0.02256 0.02284 0.02346 0.02436 0.02490 Eigenvalues --- 0.02537 0.03027 0.04105 0.04434 0.04881 Eigenvalues --- 0.05042 0.05388 0.05447 0.05624 0.05644 Eigenvalues --- 0.05906 0.07139 0.07867 0.09600 0.12594 Eigenvalues --- 0.15639 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16039 0.16083 0.16350 0.17872 Eigenvalues --- 0.18149 0.19168 0.20563 0.22010 0.22326 Eigenvalues --- 0.22525 0.23200 0.23366 0.23516 0.23701 Eigenvalues --- 0.24053 0.24467 0.24815 0.24973 0.24995 Eigenvalues --- 0.25001 0.25041 0.25189 0.25463 0.25969 Eigenvalues --- 0.26867 0.28727 0.29577 0.29711 0.30254 Eigenvalues --- 0.31007 0.33033 0.33641 0.34414 0.34465 Eigenvalues --- 0.34523 0.34563 0.34669 0.35060 0.35372 Eigenvalues --- 0.35401 0.35419 0.35455 0.35518 0.35554 Eigenvalues --- 0.35676 0.35914 0.35963 0.36286 0.36667 Eigenvalues --- 0.38416 0.39241 0.41451 0.42208 0.42279 Eigenvalues --- 0.42998 0.43180 0.44584 0.45159 0.46355 Eigenvalues --- 0.46680 0.46688 0.46919 0.47154 0.47347 Eigenvalues --- 0.47930 0.48335 0.49268 0.50215 0.51495 Eigenvalues --- 0.51921 0.53308 0.53883 0.56455 0.58674 Eigenvalues --- 0.62668 0.64259 1.23631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.69273376D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.52027 -2.00000 0.43341 -0.05536 0.01353 RFO-DIIS coefs: -0.10228 0.01946 0.26154 -0.09057 Iteration 1 RMS(Cart)= 0.02091304 RMS(Int)= 0.00018596 Iteration 2 RMS(Cart)= 0.00030725 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28925 0.00049 0.00128 0.00010 0.00138 3.29063 R2 3.23630 -0.00019 0.00004 -0.00015 -0.00011 3.23619 R3 2.56909 0.00002 0.00060 -0.00000 0.00060 2.56969 R4 2.54810 0.00001 -0.00122 0.00041 -0.00080 2.54729 R5 2.66563 0.00010 -0.00098 0.00040 -0.00057 2.66506 R6 1.84263 -0.00038 -0.00097 0.00013 -0.00083 1.84179 R7 2.56781 0.00004 0.00050 -0.00064 -0.00014 2.56768 R8 2.54909 -0.00010 0.00015 0.00021 0.00036 2.54944 R9 2.73356 0.00018 -0.00106 0.00064 -0.00043 2.73313 R10 2.50696 -0.00007 0.00004 -0.00005 -0.00001 2.50695 R11 2.56801 0.00035 0.00012 0.00025 0.00036 2.56838 R12 2.50089 0.00029 0.00015 -0.00038 -0.00023 2.50066 R13 2.47088 -0.00005 -0.00043 0.00038 -0.00005 2.47082 R14 2.60577 0.00003 -0.00019 0.00014 -0.00005 2.60572 R15 2.20920 0.00062 0.00001 0.00024 0.00025 2.20946 R16 2.04389 -0.00004 0.00017 -0.00028 -0.00011 2.04378 R17 2.04499 -0.00019 -0.00009 -0.00026 -0.00035 2.04463 R18 2.92688 0.00062 0.00062 0.00097 0.00159 2.92847 R19 2.06462 -0.00040 -0.00044 -0.00025 -0.00069 2.06393 R20 2.06507 -0.00024 0.00009 -0.00035 -0.00026 2.06481 R21 2.95115 0.00050 0.00042 0.00171 0.00213 2.95328 R22 2.87165 0.00027 0.00142 -0.00094 0.00048 2.87213 R23 2.88874 -0.00011 -0.00023 -0.00013 -0.00037 2.88838 R24 2.83431 0.00011 -0.00025 0.00067 0.00042 2.83473 R25 2.06828 -0.00019 -0.00010 -0.00014 -0.00024 2.06804 R26 2.06486 0.00000 -0.00001 -0.00004 -0.00005 2.06481 R27 2.06437 -0.00019 -0.00030 -0.00006 -0.00036 2.06401 R28 2.06537 0.00006 0.00015 -0.00005 0.00010 2.06547 R29 2.59917 0.00002 0.00009 -0.00014 -0.00005 2.59912 R30 2.04177 0.00002 0.00014 -0.00011 0.00003 2.04180 R31 2.76550 0.00001 -0.00022 0.00033 0.00011 2.76561 R32 2.69145 -0.00054 -0.00038 -0.00035 -0.00074 2.69071 R33 2.65307 0.00039 0.00027 0.00020 0.00047 2.65354 R34 2.65141 0.00060 0.00060 0.00027 0.00087 2.65228 R35 2.61446 -0.00018 -0.00043 0.00016 -0.00027 2.61419 R36 2.05158 -0.00018 -0.00005 -0.00020 -0.00026 2.05132 R37 2.65341 0.00050 0.00059 0.00013 0.00072 2.65413 R38 2.04989 -0.00004 0.00011 -0.00014 -0.00003 2.04986 R39 2.65122 0.00034 0.00028 0.00013 0.00041 2.65164 R40 2.61724 -0.00022 -0.00045 0.00012 -0.00033 2.61692 R41 2.05001 0.00003 0.00023 -0.00011 0.00011 2.05012 R42 2.04956 -0.00002 0.00008 -0.00012 -0.00004 2.04952 R43 2.63741 0.00021 0.00031 -0.00008 0.00024 2.63765 R44 2.63789 -0.00017 -0.00023 -0.00023 -0.00046 2.63743 R45 2.61998 0.00011 0.00042 -0.00012 0.00031 2.62029 R46 2.04536 0.00007 -0.00007 0.00022 0.00015 2.04551 R47 2.61953 0.00026 0.00040 0.00015 0.00055 2.62009 R48 2.62893 -0.00027 -0.00036 -0.00006 -0.00042 2.62851 R49 2.04774 0.00005 0.00009 0.00004 0.00014 2.04788 R50 2.61778 0.00007 -0.00010 0.00010 0.00000 2.61778 R51 2.04860 -0.00008 -0.00004 -0.00009 -0.00013 2.04847 A1 1.56009 -0.00003 -0.00002 0.00005 0.00003 1.56012 A2 1.85767 -0.00021 0.00041 -0.00078 -0.00037 1.85730 A3 1.91467 0.00015 -0.00115 0.00127 0.00012 1.91479 A4 2.12150 -0.00020 0.00077 -0.00106 -0.00029 2.12121 A5 2.24452 0.00003 0.00008 -0.00063 -0.00054 2.24398 A6 1.77579 0.00003 0.00241 -0.00238 0.00003 1.77582 A7 1.77925 -0.00004 0.00219 -0.00203 0.00016 1.77941 A8 1.95441 -0.00028 -0.00077 0.00030 -0.00046 1.95394 A9 2.02236 -0.00005 -0.00288 0.00273 -0.00014 2.02222 A10 2.11360 0.00002 0.00147 -0.00137 0.00010 2.11371 A11 2.14719 0.00003 0.00141 -0.00137 0.00004 2.14723 A12 1.93268 -0.00009 -0.00058 0.00039 -0.00018 1.93250 A13 2.13998 -0.00027 -0.00129 -0.00041 -0.00171 2.13827 A14 2.21038 0.00036 0.00189 0.00003 0.00191 2.21229 A15 1.96683 -0.00058 -0.00148 -0.00031 -0.00180 1.96503 A16 1.88377 0.00013 -0.00008 -0.00041 -0.00049 1.88328 A17 1.87516 0.00030 0.00248 0.00078 0.00324 1.87840 A18 1.93475 0.00022 -0.00045 0.00026 -0.00021 1.93454 A19 1.90633 0.00015 0.00037 0.00034 0.00072 1.90704 A20 1.89483 -0.00022 -0.00072 -0.00066 -0.00139 1.89344 A21 1.91063 0.00008 0.00071 0.00082 0.00152 1.91215 A22 1.93019 -0.00028 -0.00299 0.00173 -0.00126 1.92893 A23 1.86567 0.00013 0.00142 -0.00134 0.00007 1.86574 A24 1.90472 0.00019 -0.00058 0.00103 0.00044 1.90517 A25 1.92439 -0.00017 0.00021 -0.00101 -0.00079 1.92360 A26 1.92805 0.00003 0.00129 -0.00128 0.00001 1.92806 A27 1.94039 -0.00014 -0.00101 0.00015 -0.00086 1.93953 A28 1.92887 -0.00045 -0.00400 0.00171 -0.00229 1.92658 A29 1.87902 0.00026 0.00184 -0.00082 0.00101 1.88003 A30 1.91909 0.00051 0.00141 0.00111 0.00252 1.92161 A31 1.90535 -0.00018 0.00080 -0.00101 -0.00021 1.90514 A32 1.88986 -0.00000 0.00108 -0.00125 -0.00018 1.88968 A33 1.92431 0.00010 -0.00057 0.00081 0.00024 1.92455 A34 1.93293 -0.00011 -0.00012 -0.00024 -0.00036 1.93257 A35 1.93280 -0.00004 0.00031 -0.00054 -0.00023 1.93257 A36 1.89304 0.00001 0.00029 -0.00002 0.00027 1.89331 A37 1.89057 0.00001 -0.00004 0.00022 0.00017 1.89074 A38 1.88898 0.00003 0.00014 -0.00023 -0.00008 1.88890 A39 1.98773 0.00007 0.00024 -0.00032 -0.00009 1.98765 A40 2.14455 -0.00011 0.00058 -0.00102 -0.00045 2.14410 A41 2.15089 0.00004 -0.00076 0.00132 0.00054 2.15144 A42 1.93236 -0.00009 -0.00073 0.00035 -0.00038 1.93198 A43 2.10079 0.00006 0.00062 -0.00018 0.00044 2.10122 A44 2.24993 0.00003 0.00011 -0.00020 -0.00009 2.24984 A45 1.99015 0.00033 0.00127 -0.00036 0.00091 1.99105 A46 2.08906 -0.00020 -0.00103 0.00045 -0.00058 2.08849 A47 2.20393 -0.00012 -0.00023 -0.00009 -0.00032 2.20361 A48 2.11607 -0.00010 -0.00012 -0.00016 -0.00028 2.11579 A49 2.09718 -0.00011 -0.00054 0.00024 -0.00029 2.09689 A50 2.06993 0.00021 0.00065 -0.00008 0.00058 2.07050 A51 2.11161 -0.00011 -0.00034 0.00007 -0.00027 2.11133 A52 2.09699 0.00009 0.00021 -0.00011 0.00009 2.09708 A53 2.07453 0.00002 0.00014 0.00005 0.00018 2.07471 A54 2.09310 -0.00023 -0.00031 -0.00024 -0.00055 2.09255 A55 2.10038 -0.00005 -0.00008 -0.00011 -0.00019 2.10019 A56 2.08969 0.00028 0.00039 0.00034 0.00074 2.09043 A57 2.09745 -0.00029 -0.00050 -0.00015 -0.00065 2.09680 A58 2.09835 -0.00016 -0.00015 -0.00027 -0.00041 2.09794 A59 2.08739 0.00046 0.00065 0.00041 0.00106 2.08845 A60 2.09367 -0.00030 -0.00034 -0.00036 -0.00070 2.09298 A61 2.08961 0.00026 0.00034 0.00028 0.00062 2.09023 A62 2.09990 0.00004 0.00000 0.00008 0.00008 2.09998 A63 2.11066 -0.00003 -0.00031 0.00019 -0.00012 2.11054 A64 2.08064 0.00006 0.00004 -0.00004 0.00000 2.08064 A65 2.09186 -0.00003 0.00027 -0.00015 0.00012 2.09199 A66 2.10435 0.00023 0.00077 -0.00002 0.00076 2.10510 A67 2.13609 -0.00002 -0.00015 -0.00016 -0.00030 2.13579 A68 2.04243 -0.00021 -0.00059 0.00016 -0.00043 2.04200 A69 2.09217 0.00010 0.00048 -0.00011 0.00037 2.09255 A70 2.08972 0.00001 -0.00043 0.00025 -0.00018 2.08954 A71 2.10129 -0.00011 -0.00006 -0.00013 -0.00019 2.10109 A72 2.06895 0.00001 0.00052 -0.00022 0.00030 2.06926 A73 2.07437 0.00015 0.00015 0.00022 0.00038 2.07475 A74 2.13986 -0.00015 -0.00068 -0.00000 -0.00068 2.13918 A75 2.06110 0.00008 0.00043 0.00008 0.00051 2.06162 A76 2.10202 -0.00006 -0.00070 0.00006 -0.00064 2.10138 A77 2.12006 -0.00002 0.00027 -0.00014 0.00013 2.12019 A78 2.08124 -0.00007 -0.00028 -0.00017 -0.00044 2.08079 A79 2.11979 -0.00000 0.00031 -0.00007 0.00023 2.12003 A80 2.08215 0.00007 -0.00003 0.00024 0.00021 2.08236 A81 2.07931 -0.00017 -0.00034 -0.00020 -0.00054 2.07877 A82 2.05413 -0.00008 -0.00032 0.00018 -0.00013 2.05399 A83 2.14955 0.00025 0.00064 0.00004 0.00068 2.15023 A84 3.13814 0.00031 0.00459 -0.00160 0.00299 3.14113 A85 3.14146 0.00002 -0.00095 -0.00037 -0.00132 3.14014 D1 -0.00019 0.00001 -0.00239 0.00350 0.00111 0.00092 D2 3.13619 0.00007 0.00667 -0.00140 0.00530 3.14149 D3 0.00491 0.00000 0.00196 -0.00328 -0.00132 0.00360 D4 -3.12243 0.00001 0.00166 -0.00083 0.00083 -3.12160 D5 1.28136 -0.00019 -0.01183 -0.00326 -0.01508 1.26628 D6 -0.81789 -0.00031 -0.00966 -0.00616 -0.01581 -0.83370 D7 -2.91753 -0.00027 -0.01037 -0.00478 -0.01515 -2.93268 D8 0.00521 0.00004 0.00095 0.00059 0.00154 0.00675 D9 3.07705 -0.00010 -0.00252 -0.00520 -0.00778 3.06927 D10 -0.00693 -0.00004 -0.00042 -0.00111 -0.00154 -0.00846 D11 -3.13169 -0.00002 -0.00119 -0.00177 -0.00295 -3.13464 D12 -3.07245 0.00014 0.00343 0.00522 0.00861 -3.06384 D13 0.08597 0.00016 0.00266 0.00456 0.00720 0.09317 D14 -1.45778 0.00018 0.01222 0.00890 0.02113 -1.43665 D15 2.68317 0.00019 0.01385 0.00907 0.02291 2.70608 D16 0.64290 0.00022 0.01345 0.00965 0.02309 0.66599 D17 1.59976 0.00001 0.00792 0.00200 0.00993 1.60969 D18 -0.54247 0.00001 0.00955 0.00217 0.01171 -0.53076 D19 -2.58275 0.00004 0.00915 0.00275 0.01189 -2.57085 D20 -0.00205 -0.00004 -0.00120 0.00009 -0.00113 -0.00318 D21 3.13061 -0.00002 -0.00067 -0.00021 -0.00088 3.12973 D22 -0.00188 0.00002 0.00096 -0.00071 0.00026 -0.00162 D23 -3.13436 0.00000 0.00042 -0.00041 0.00001 -3.13435 D24 0.00518 0.00001 -0.00028 0.00105 0.00077 0.00596 D25 3.12910 -0.00002 0.00049 0.00174 0.00221 3.13132 D26 -0.00462 -0.00001 0.00211 -0.00268 -0.00057 -0.00519 D27 -3.14097 -0.00007 -0.00704 0.00224 -0.00478 3.13743 D28 0.00859 0.00002 -0.00054 0.00007 -0.00047 0.00812 D29 3.14115 0.00004 0.00010 0.00076 0.00087 -3.14116 D30 1.11952 0.00020 0.02060 0.00188 0.02248 1.14200 D31 -3.04894 0.00003 0.01698 0.00516 0.02215 -3.02679 D32 -0.92823 0.00009 0.01834 0.00361 0.02195 -0.90628 D33 -3.05025 0.00013 0.01914 0.00132 0.02045 -3.02980 D34 -0.93552 -0.00004 0.01552 0.00460 0.02012 -0.91540 D35 1.18519 0.00001 0.01688 0.00305 0.01992 1.20511 D36 -0.96316 0.00008 0.01820 0.00087 0.01907 -0.94409 D37 1.15157 -0.00008 0.01458 0.00415 0.01873 1.17031 D38 -3.01091 -0.00003 0.01594 0.00260 0.01854 -2.99237 D39 -1.00901 -0.00016 0.00579 -0.00007 0.00572 -1.00329 D40 1.12720 0.00008 0.00412 0.00263 0.00675 1.13395 D41 -3.09520 -0.00002 0.00426 0.00159 0.00585 -3.08935 D42 -3.11178 -0.00021 0.00718 -0.00284 0.00434 -3.10744 D43 -0.97558 0.00002 0.00550 -0.00013 0.00537 -0.97021 D44 1.08521 -0.00007 0.00565 -0.00117 0.00448 1.08968 D45 1.05292 -0.00014 0.00647 -0.00145 0.00502 1.05794 D46 -3.09406 0.00009 0.00479 0.00126 0.00605 -3.08801 D47 -1.03328 -0.00000 0.00494 0.00022 0.00516 -1.02812 D48 0.00699 -0.00009 0.00352 -0.00043 0.00309 0.01008 D49 -3.10669 -0.00012 0.00206 0.00020 0.00225 -3.10444 D50 2.08237 -0.00001 0.00531 -0.00078 0.00453 2.08690 D51 -1.03130 -0.00003 0.00384 -0.00016 0.00368 -1.02762 D52 -2.09402 0.00014 0.00554 -0.00097 0.00457 -2.08945 D53 1.07548 0.00012 0.00407 -0.00035 0.00373 1.07921 D54 1.01244 -0.00011 -0.00239 0.00426 0.00187 1.01432 D55 3.10773 -0.00010 -0.00247 0.00461 0.00214 3.10987 D56 -1.07969 -0.00017 -0.00216 0.00381 0.00165 -1.07804 D57 -1.12941 0.00021 0.00241 0.00121 0.00362 -1.12579 D58 0.96588 0.00022 0.00232 0.00156 0.00388 0.96977 D59 3.06164 0.00015 0.00263 0.00077 0.00340 3.06504 D60 3.08287 0.00001 -0.00023 0.00270 0.00246 3.08533 D61 -1.10503 0.00003 -0.00032 0.00304 0.00273 -1.10230 D62 0.99074 -0.00004 -0.00001 0.00225 0.00224 0.99298 D63 2.25465 0.00009 -0.00449 0.00216 -0.00234 2.25232 D64 -0.89264 0.00015 0.00545 -0.00320 0.00224 -0.89040 D65 -1.87990 -0.00005 -0.00752 0.00426 -0.00326 -1.88316 D66 1.25599 0.00002 0.00241 -0.00110 0.00132 1.25731 D67 0.20051 0.00003 -0.00508 0.00293 -0.00216 0.19836 D68 -2.94678 0.00009 0.00485 -0.00243 0.00242 -2.94436 D69 -0.00862 -0.00001 -0.00126 0.00256 0.00130 -0.00732 D70 -3.14048 -0.00003 -0.00195 0.00181 -0.00015 -3.14063 D71 3.11717 -0.00002 -0.00092 -0.00016 -0.00108 3.11609 D72 -0.01469 -0.00004 -0.00161 -0.00091 -0.00252 -0.01721 D73 3.01213 -0.00002 -0.00164 0.00009 -0.00155 3.01058 D74 -0.13103 0.00001 -0.00081 0.00029 -0.00052 -0.13155 D75 -0.13969 0.00000 -0.00090 0.00088 -0.00003 -0.13972 D76 3.00033 0.00003 -0.00007 0.00108 0.00101 3.00134 D77 3.13549 0.00003 0.00035 0.00073 0.00108 3.13658 D78 -0.01759 0.00005 0.00022 0.00108 0.00130 -0.01629 D79 -0.00455 0.00001 -0.00047 0.00054 0.00007 -0.00449 D80 3.12555 0.00002 -0.00060 0.00088 0.00028 3.12583 D81 -3.13656 -0.00004 -0.00067 -0.00080 -0.00147 -3.13803 D82 -0.00170 -0.00002 0.00002 -0.00087 -0.00085 -0.00255 D83 0.00350 -0.00002 0.00015 -0.00061 -0.00046 0.00304 D84 3.13836 0.00000 0.00083 -0.00067 0.00016 3.13852 D85 0.00240 0.00001 0.00040 -0.00004 0.00036 0.00276 D86 3.13919 0.00000 0.00023 -0.00008 0.00015 3.13933 D87 -3.12785 -0.00000 0.00053 -0.00038 0.00015 -3.12770 D88 0.00894 -0.00001 0.00036 -0.00042 -0.00006 0.00887 D89 3.14095 -0.00002 0.00008 -0.00040 -0.00032 3.14062 D90 0.00088 -0.00002 -0.00001 -0.00040 -0.00040 0.00048 D91 0.00413 -0.00001 0.00025 -0.00036 -0.00011 0.00402 D92 -3.13594 -0.00001 0.00016 -0.00035 -0.00019 -3.13613 D93 3.14120 0.00001 -0.00040 0.00033 -0.00007 3.14114 D94 0.00173 0.00001 -0.00051 0.00036 -0.00015 0.00157 D95 -0.00192 0.00001 -0.00031 0.00032 0.00002 -0.00190 D96 -3.14139 0.00000 -0.00042 0.00035 -0.00007 -3.14146 D97 -0.00031 0.00001 0.00024 0.00018 0.00042 0.00011 D98 -3.13512 -0.00001 -0.00045 0.00025 -0.00020 -3.13533 D99 3.13916 0.00001 0.00035 0.00015 0.00051 3.13966 D100 0.00434 -0.00001 -0.00033 0.00022 -0.00012 0.00422 D101 -3.12019 -0.00000 -0.00154 0.00096 -0.00058 -3.12077 D102 0.01961 0.00000 -0.00165 0.00083 -0.00082 0.01879 D103 -0.00506 0.00003 -0.00014 0.00037 0.00022 -0.00483 D104 3.13474 0.00003 -0.00025 0.00023 -0.00002 3.13472 D105 0.00112 -0.00001 0.00159 -0.00199 -0.00041 0.00071 D106 3.12075 -0.00001 0.00084 -0.00080 0.00004 3.12079 D107 -3.11349 -0.00004 0.00014 -0.00138 -0.00124 -3.11474 D108 0.00614 -0.00004 -0.00061 -0.00019 -0.00080 0.00534 D109 -3.14107 -0.00002 -0.00007 -0.00023 -0.00030 -3.14137 D110 0.00081 0.00000 0.00065 -0.00044 0.00020 0.00102 D111 0.00233 -0.00002 0.00004 -0.00009 -0.00005 0.00228 D112 -3.13897 -0.00001 0.00075 -0.00031 0.00045 -3.13852 D113 -3.13860 0.00001 0.00032 0.00009 0.00042 -3.13818 D114 0.00019 0.00001 0.00022 0.00002 0.00025 0.00044 D115 0.00270 -0.00001 -0.00039 0.00031 -0.00008 0.00262 D116 3.14149 -0.00001 -0.00049 0.00024 -0.00026 3.14124 D117 -0.00174 -0.00000 -0.00035 -0.00012 -0.00046 -0.00221 D118 3.13542 0.00000 -0.00006 -0.00001 -0.00006 3.13535 D119 -3.14051 -0.00001 -0.00025 -0.00004 -0.00029 -3.14079 D120 -0.00335 -0.00000 0.00004 0.00007 0.00011 -0.00324 D121 3.11718 0.00003 0.00012 0.00124 0.00136 3.11854 D122 -0.00275 0.00003 0.00086 0.00007 0.00093 -0.00182 D123 -0.02008 0.00002 -0.00016 0.00113 0.00097 -0.01911 D124 -3.14000 0.00003 0.00058 -0.00004 0.00054 -3.13947 Item Value Threshold Converged? Maximum Force 0.000622 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.165640 0.000006 NO RMS Displacement 0.020957 0.000004 NO Predicted change in Energy=-1.701812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886718 8.142865 6.749088 2 9 0 -1.873262 10.891613 2.940773 3 9 0 2.396310 9.375266 -0.048469 4 8 0 1.168435 8.369358 4.474947 5 7 0 1.089277 11.278900 4.969366 6 7 0 2.321010 11.053699 5.496941 7 7 0 2.336962 12.904640 4.172538 8 7 0 -0.469842 7.311027 6.520584 9 7 0 3.577952 3.960219 12.055835 10 6 0 3.021226 12.058260 4.986569 11 6 0 1.124117 12.375524 4.184322 12 6 0 -0.006586 10.360609 5.187626 13 6 0 0.025487 9.153876 4.215887 14 6 0 -1.274481 8.307539 4.406075 15 6 0 -1.267355 7.075913 3.500954 16 6 0 -1.422762 7.892668 5.839994 17 6 0 -2.143391 7.417487 8.110706 18 6 0 -0.855076 7.036697 7.815836 19 6 0 2.821732 4.484472 11.334514 20 6 0 0.085277 6.385127 8.728530 21 6 0 -0.212263 6.230721 10.092121 22 6 0 0.677982 5.608703 10.949014 23 6 0 1.901090 5.124481 10.456905 24 6 0 2.211358 5.276337 9.096903 25 6 0 1.311401 5.899240 8.248505 26 6 0 0.138676 9.638808 2.779915 27 6 0 1.230290 9.273813 1.990380 28 6 0 1.331026 9.744898 0.690155 29 6 0 0.380538 10.580074 0.123227 30 6 0 -0.710159 10.954990 0.900756 31 6 0 -0.808703 10.483560 2.199608 32 1 0 4.069266 12.185017 5.221585 33 1 0 0.250677 12.746827 3.664800 34 1 0 1.000660 7.907789 5.316799 35 1 0 -2.126411 8.941903 4.142598 36 1 0 -2.691502 7.298954 9.034260 37 1 0 -1.147036 6.610337 10.492654 38 1 0 0.438449 5.496835 12.001047 39 1 0 3.155601 4.902823 8.714995 40 1 0 1.549632 6.010922 7.196347 41 1 0 1.994843 8.625309 2.398510 42 1 0 0.494593 10.927866 -0.896782 43 1 0 -1.482165 11.610408 0.514102 44 1 0 -0.939013 10.919522 5.082452 45 1 0 0.065697 9.997642 6.215688 46 1 0 -0.391096 6.457580 3.710045 47 1 0 -2.163341 6.472459 3.662234 48 1 0 -1.237762 7.369432 2.448518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804786 0.000000 3 F 8.696895 5.428086 0.000000 4 O 4.654813 4.238795 4.793831 0.000000 5 N 5.367557 3.611346 5.523660 2.952312 0.000000 6 N 6.096003 4.914487 5.794340 3.094928 1.358755 7 N 7.523294 4.826543 5.502446 4.693153 2.198791 8 N 2.566215 5.254068 7.458443 2.826420 4.536645 9 N 9.351366 12.682440 13.312895 9.094841 10.486879 10 C 7.303465 5.431608 5.739389 4.159638 2.083296 11 C 6.370261 3.568290 5.341961 4.016938 1.349108 12 C 3.956224 2.968971 5.844784 2.419435 1.446310 13 C 3.990011 2.872437 4.884112 1.410288 2.493012 14 C 2.848883 3.030360 5.870069 2.444669 3.838442 15 C 3.783001 3.903907 5.595344 2.924848 5.037365 16 C 1.741327 4.195486 7.173382 2.967303 4.305218 17 C 1.712516 6.234639 9.540122 5.009291 5.935375 18 C 2.547377 6.297882 8.825401 4.126999 5.466186 19 C 8.185131 11.556353 12.396498 8.054774 9.469993 20 C 3.980024 7.592261 9.556021 4.816989 6.252068 21 C 4.688803 8.696241 10.932721 6.167069 7.308949 22 C 6.063699 9.927230 11.750927 7.055162 8.250848 23 C 6.766214 10.197930 11.343602 6.844694 8.285469 24 C 6.302349 9.279729 10.023635 5.658352 7.370643 25 C 4.990623 7.952226 9.060881 4.512391 6.304192 26 C 5.210105 2.375561 3.628515 2.354791 2.896073 27 C 6.393286 3.626646 2.350915 2.644794 3.593691 28 C 7.554240 4.080159 1.347970 4.030284 4.552279 29 C 7.779266 3.621497 2.354650 4.944240 4.947295 30 C 6.844592 2.349148 3.612022 4.794731 4.460546 31 C 5.522207 1.359824 4.068694 3.681860 3.450573 32 H 8.188893 6.495279 6.202173 4.850932 3.124899 33 H 6.368088 2.911555 5.455230 4.545421 2.135404 34 H 4.149508 4.775786 5.734757 0.974634 3.390126 35 H 2.830250 2.304308 6.181250 3.360696 4.060265 36 H 2.443831 7.120906 10.615690 6.068955 6.830639 37 H 4.403342 8.711351 11.459294 6.683439 7.569894 38 H 6.755834 10.795193 12.808836 8.088662 9.126905 39 H 7.132481 9.720942 9.868008 5.826122 7.678137 40 H 4.942310 7.324428 8.032623 3.621263 5.737853 41 H 6.556669 4.515796 2.590621 2.249455 3.804063 42 H 8.811857 4.509422 2.597446 5.987946 5.906654 43 H 7.271291 2.560929 4.511642 5.763539 5.154763 44 H 3.779028 2.336747 6.311533 3.363590 2.062984 45 H 3.527247 3.909452 6.712583 2.626313 2.059771 46 H 4.278329 4.738063 5.514432 2.583043 5.198319 47 H 3.583602 4.487045 6.556372 3.919115 5.948949 48 H 4.670349 3.612746 4.844048 3.300917 5.201320 6 7 8 9 10 6 N 0.000000 7 N 2.276023 0.000000 8 N 4.779570 6.684309 0.000000 9 N 9.742507 11.987038 7.632270 0.000000 10 C 1.326622 1.359126 6.089088 10.763955 0.000000 11 C 2.214214 1.323290 5.800686 11.781314 2.084053 12 C 2.448214 3.604818 3.360259 10.049189 3.477081 13 C 3.243432 4.406022 2.992169 10.052803 4.243095 14 C 4.653916 5.850675 2.472172 10.048091 5.732188 15 C 5.716914 6.885941 3.132008 10.313609 6.739641 16 C 4.911784 6.483502 1.307503 8.894265 6.150571 17 C 6.323344 8.105035 2.310971 7.762120 7.613822 18 C 5.621485 7.608908 1.378890 6.862510 6.945975 19 C 8.802427 11.064725 6.480570 1.169193 9.884254 20 C 6.102232 8.266269 2.457738 5.399065 7.403143 21 C 7.127009 9.277996 3.740225 4.834985 8.395376 22 C 7.878617 10.094728 4.881229 3.514595 9.090563 23 C 7.741653 10.010700 5.088902 2.593057 8.902616 24 C 6.808058 9.080537 4.238657 3.514971 7.971525 25 C 5.929491 8.169511 2.855115 4.836611 7.176159 26 C 3.761213 4.175826 4.447636 11.406913 4.362587 27 C 4.080886 4.378292 5.221660 11.621496 4.465170 28 C 5.079194 4.808625 6.569685 12.949511 5.164067 29 C 5.732936 5.062423 7.234362 14.015458 5.728033 30 C 5.506600 4.877565 6.702141 13.847400 5.642190 31 C 4.581764 4.432752 5.371279 12.607217 4.991511 32 H 2.100500 2.149241 6.785770 10.704936 1.081521 33 H 3.241867 2.152972 6.182441 12.597011 3.145972 34 H 3.416507 5.297505 1.991883 8.224374 4.627975 35 H 5.106220 5.968742 3.325477 10.953366 6.076359 36 H 7.192775 8.963566 3.354770 7.719010 8.465818 37 H 7.531796 9.576030 4.089853 5.638454 8.796093 38 H 8.759347 10.943741 5.843950 3.495807 9.946152 39 H 6.991830 9.237595 4.874292 3.496869 8.069665 40 H 5.377043 7.568795 2.495036 5.651025 6.604468 41 H 3.950156 4.645094 4.979308 10.841274 4.420030 42 H 6.650664 5.744560 8.308369 15.027491 6.501960 43 H 6.293071 5.444715 7.455690 14.742515 6.362708 44 H 3.289005 3.937086 3.912746 10.838032 4.121821 45 H 2.591966 4.217078 2.756386 9.104599 3.806840 46 H 5.627861 7.015753 2.938317 9.573001 6.681398 47 H 6.668081 7.866772 3.426558 10.475033 7.735294 48 H 5.960836 6.810979 4.144253 11.274500 6.823914 11 12 13 14 15 11 C 0.000000 12 C 2.518927 0.000000 13 C 3.403969 1.549681 0.000000 14 C 4.727679 2.536430 1.562809 0.000000 15 C 5.854230 3.901747 2.549607 1.528462 0.000000 16 C 5.415149 2.919224 2.515113 1.500077 2.482408 17 C 7.118654 4.666080 4.784213 3.907875 4.704670 18 C 6.753382 4.321552 4.268192 3.662979 4.334711 19 C 10.783128 8.961730 8.960869 8.910560 9.208738 20 C 7.590381 5.324557 5.294667 4.922219 5.443744 21 C 8.628245 6.415010 6.567457 6.145942 6.728376 22 C 9.578620 7.499522 7.637342 7.342062 7.836494 23 C 9.619075 7.669522 7.661867 7.538478 7.888750 24 C 8.701379 6.786129 6.605880 6.583550 6.830414 25 C 7.648197 5.568653 5.339311 5.220246 5.529357 26 C 3.230026 2.517771 1.519864 2.532526 3.010856 27 C 3.800693 3.596300 2.533539 3.611530 3.653879 28 C 4.378608 4.732394 3.805854 4.760539 4.666439 29 C 4.502116 5.083913 4.348560 5.123113 5.138457 30 C 4.020485 4.384696 3.843863 4.428850 4.703056 31 C 3.354760 3.096249 2.555252 3.133770 3.676401 32 H 3.128276 4.465668 5.152805 6.652483 7.585713 33 H 1.081973 2.842396 3.641937 4.752144 5.872864 34 H 4.610684 2.654724 1.927616 2.483040 3.022119 35 H 4.728365 2.756532 2.163554 1.094359 2.152115 36 H 7.990771 5.601705 5.834336 4.944218 5.717990 37 H 8.842543 6.596096 6.873296 6.320062 7.008217 38 H 10.434926 8.383142 8.611225 8.277548 8.812198 39 H 8.971911 7.226977 6.936212 7.055814 7.174335 40 H 7.054184 5.037514 4.591766 4.586468 4.767132 41 H 4.243985 3.846577 2.731411 3.849646 3.775969 42 H 5.320680 6.131312 5.431988 6.173818 6.105906 43 H 4.566029 5.057781 4.691564 5.108770 5.434066 44 H 2.680127 1.092183 2.190593 2.718911 4.169205 45 H 3.301670 1.092649 2.170890 2.815533 4.205153 46 H 6.127224 4.191030 2.774785 2.164989 1.092651 47 H 6.776883 4.700652 3.505352 2.170459 1.092226 48 H 5.801074 4.238591 2.811340 2.171042 1.093001 16 17 18 19 20 16 C 0.000000 17 C 2.429246 0.000000 18 C 2.226860 1.375393 0.000000 19 C 7.734421 6.606661 5.693317 0.000000 20 C 3.590335 2.532674 1.463495 4.229873 0.000000 21 C 4.723130 3.010594 2.498856 3.714573 1.404190 22 C 5.977600 4.391792 3.769116 2.451157 2.425836 23 C 6.326667 5.207721 4.269457 1.423865 2.806008 24 C 5.537099 4.951863 3.760720 2.450818 2.425971 25 C 4.153352 3.776196 2.484881 3.715658 1.403528 26 C 3.853723 6.209624 5.754913 10.341525 6.780511 27 C 4.875015 7.230910 6.579466 10.619949 7.420124 28 C 6.126577 8.517804 7.930241 11.966480 8.800877 29 C 6.569282 8.953882 8.559118 12.992642 9.577892 30 C 5.855057 8.157908 7.949362 12.775177 9.098924 31 C 4.510233 6.791412 6.589767 11.515886 7.760360 32 H 6.997789 8.347064 7.581852 9.910733 7.861906 33 H 5.576264 7.341628 7.145584 11.562929 8.132647 34 H 2.479301 4.234545 3.232296 7.158791 3.846600 35 H 2.115932 4.250883 4.328831 9.801860 5.697319 36 H 3.487912 1.080476 2.219414 6.603652 2.939226 37 H 4.834009 2.705160 2.726239 4.580300 2.163665 38 H 6.867510 5.048719 4.643315 2.673795 3.409275 39 H 6.177880 5.896441 4.631137 2.673643 3.409442 40 H 3.770382 4.056217 2.686745 4.590503 2.152197 41 H 4.905160 7.156326 6.324013 9.883443 6.980975 42 H 7.633664 10.020807 9.637039 14.019183 10.651322 43 H 6.495402 8.702080 8.638715 13.652245 9.860896 44 H 3.157488 4.783838 4.749186 9.728379 5.907944 45 H 2.605297 3.889520 3.489340 8.012063 4.400571 46 H 2.767760 4.832989 4.172310 8.505759 5.041565 47 H 2.703349 4.547789 4.391165 9.363061 5.543579 48 H 3.436584 5.734357 5.391221 10.186432 6.492907 21 22 23 24 25 21 C 0.000000 22 C 1.383368 0.000000 23 C 2.413109 1.404506 0.000000 24 C 2.788413 2.427350 1.403186 0.000000 25 C 2.414612 2.788974 2.413506 1.384813 0.000000 26 C 8.075059 9.125063 9.078625 7.951823 6.727937 27 C 8.773801 9.695112 9.452458 8.212489 7.110447 28 C 10.155203 11.080557 10.819548 9.561193 8.480456 29 C 10.892527 11.916403 11.783907 10.583401 9.423209 30 C 10.346391 11.466351 11.494931 10.390341 9.145312 31 C 8.985218 10.125540 10.210076 9.154705 7.880355 32 H 8.803820 9.356930 9.053216 8.136323 7.501937 33 H 9.164300 10.207603 10.341987 9.442469 8.308125 34 H 5.204559 6.091942 5.914242 4.762301 3.567314 35 H 6.812583 8.080974 8.406185 7.536428 6.159125 36 H 2.899451 4.228079 5.276756 5.304049 4.312754 37 H 1.085512 2.131250 3.391182 3.873821 3.403788 38 H 2.146162 1.084742 2.159246 3.409675 3.873699 39 H 3.873280 3.409942 2.158050 1.084878 2.147447 40 H 3.396777 3.873508 3.397137 2.142337 1.084557 41 H 8.354461 9.162158 8.786484 7.492059 6.490068 42 H 11.971584 12.986532 12.828239 11.608652 10.468550 43 H 11.058577 12.230048 12.343945 11.288358 10.012115 44 H 6.899986 8.076882 8.398418 7.608297 6.347558 45 H 5.412364 6.483984 6.715972 5.932620 4.741416 46 H 6.388610 7.366559 7.249233 6.098060 4.879330 47 H 6.723733 7.868694 8.031450 7.078441 5.782413 48 H 7.795702 8.889807 8.889682 7.776792 6.503811 26 27 28 29 30 26 C 0.000000 27 C 1.395782 0.000000 28 C 2.408329 1.386597 0.000000 29 C 2.828864 2.432007 1.386490 0.000000 30 C 2.446241 2.789082 2.382249 1.390947 0.000000 31 C 1.395668 2.380075 2.720755 2.394779 1.385270 32 H 5.281522 5.193802 5.829751 6.494291 6.559378 33 H 3.233473 3.978084 4.362023 4.153845 3.431301 34 H 3.189863 3.603307 4.988983 5.873573 5.631498 35 H 2.733716 4.001206 4.951569 5.012359 4.070360 36 H 7.252700 8.300408 9.580577 9.980466 9.134890 37 H 8.385168 9.221412 10.585615 11.207913 10.539041 38 H 10.113114 10.728748 12.115238 12.919957 12.422851 39 H 8.170469 8.248201 9.548446 10.665394 10.612971 40 H 5.887038 6.152278 7.504724 8.501350 8.317747 41 H 2.148954 1.082436 2.147698 3.406464 3.871397 42 H 3.912346 3.407763 2.148815 1.083691 2.164095 43 H 3.412952 3.872529 3.380114 2.164263 1.084006 44 H 2.846633 4.120090 5.081839 5.142990 4.188104 45 H 3.455232 4.442233 5.674191 6.128331 5.455912 46 H 3.356488 3.676590 4.784548 5.518663 5.312307 47 H 4.012921 4.707379 5.634954 5.989023 5.461738 48 H 2.674785 3.150848 3.915783 4.281834 3.940832 31 32 33 34 35 31 C 0.000000 32 H 5.985138 0.000000 33 H 2.896800 4.161830 0.000000 34 H 4.430042 5.264987 5.167965 0.000000 35 H 2.808607 7.075904 4.511794 3.496672 0.000000 36 H 7.771687 9.171591 8.195538 5.274680 5.191047 37 H 9.159200 9.277447 9.285995 5.751995 6.835099 38 H 11.067566 10.191943 11.049464 7.127969 8.955569 39 H 9.450429 8.128286 9.770949 5.022084 8.069735 40 H 7.108701 6.954688 7.715667 2.726201 5.606186 41 H 3.369351 4.994448 4.651077 3.165383 4.486291 42 H 3.388749 7.196745 4.916925 6.927161 6.017397 43 H 2.136415 7.301298 3.771086 6.552840 4.549941 44 H 2.918533 5.167562 2.600796 3.589956 2.490827 45 H 4.138791 4.669198 3.754899 2.459602 3.196502 46 H 4.320224 7.415060 6.322069 2.573276 3.061092 47 H 4.479202 8.597109 6.722737 3.848202 2.516002 48 H 3.153386 7.684030 5.710620 3.677962 2.476342 36 37 38 39 40 36 H 0.000000 37 H 2.233043 0.000000 38 H 4.673976 2.455382 0.000000 39 H 6.327083 4.958665 4.305102 0.000000 40 H 4.798351 4.300809 4.958241 2.472511 0.000000 41 H 8.231295 8.913286 10.218533 7.423089 5.482013 42 H 11.042908 12.290454 13.994758 11.651968 9.528283 43 H 9.625187 11.166222 13.153495 11.565259 9.230299 44 H 5.638841 6.919728 8.897747 8.133996 5.895444 45 H 4.778014 5.589006 7.339386 6.461518 4.365511 46 H 5.860635 6.826314 8.387603 6.328179 4.015000 47 H 5.460835 6.906991 8.789594 7.502352 5.146760 48 H 6.744651 8.080382 9.877607 8.040804 5.670714 41 42 43 44 45 41 H 0.000000 42 H 4.290859 0.000000 43 H 4.954936 2.522703 0.000000 44 H 4.590693 6.148702 4.652113 0.000000 45 H 4.491742 7.185854 6.124130 1.773000 0.000000 46 H 3.480212 6.480028 6.160854 4.700281 4.361072 47 H 4.849974 6.906511 6.064096 4.826217 4.890364 48 H 3.468352 5.182137 4.667717 4.430576 4.774732 46 47 48 46 H 0.000000 47 H 1.772952 0.000000 48 H 1.771939 1.770413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396625 0.0700769 0.0647394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1889996552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.009481 -0.002280 0.002597 Rot= 1.000000 0.000120 0.000202 -0.000170 Ang= 0.03 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2978 2520. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3075 1645. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28985760 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000141194 0.000063793 0.000195626 2 9 0.000133787 0.000077329 -0.000002637 3 9 0.000198915 -0.000085080 -0.000099119 4 8 -0.000013467 -0.000539273 -0.000038266 5 7 -0.000007008 0.000677919 0.000257171 6 7 0.000103558 -0.000121230 -0.000143830 7 7 0.000212690 0.000181752 -0.000158193 8 7 0.000159669 0.000065187 -0.000048192 9 7 0.000213474 -0.000216298 0.000192110 10 6 0.000072809 -0.000212568 0.000096161 11 6 -0.000246922 -0.000104436 -0.000149125 12 6 -0.000153171 -0.000045585 0.000185483 13 6 0.000166570 0.000107656 -0.000065492 14 6 -0.000533969 -0.000356088 -0.000217315 15 6 0.000096464 0.000105265 -0.000011560 16 6 0.000455416 -0.000057481 -0.000009495 17 6 -0.000094632 -0.000016297 -0.000081611 18 6 -0.000067730 0.000096993 -0.000033458 19 6 -0.000338094 0.000391219 -0.000314080 20 6 -0.000070338 0.000038848 -0.000020914 21 6 -0.000134316 0.000077812 0.000168934 22 6 -0.000050471 -0.000049048 0.000287250 23 6 0.000020604 -0.000076143 -0.000006461 24 6 0.000263512 -0.000103686 -0.000141926 25 6 0.000127243 -0.000042643 -0.000039837 26 6 -0.000077328 0.000016862 0.000148114 27 6 -0.000030205 0.000079226 -0.000052229 28 6 -0.000107686 0.000029928 0.000123919 29 6 -0.000124372 0.000067895 0.000092654 30 6 -0.000035893 0.000060273 -0.000091526 31 6 0.000026353 -0.000280062 -0.000105618 32 1 -0.000015472 0.000020093 -0.000000618 33 1 -0.000081607 -0.000079388 0.000223354 34 1 -0.000007948 0.000288208 0.000052880 35 1 0.000060566 -0.000068795 0.000058488 36 1 -0.000005846 -0.000025621 -0.000015493 37 1 0.000072093 -0.000063322 -0.000027547 38 1 -0.000049176 0.000030732 -0.000052646 39 1 -0.000035383 0.000013403 -0.000036112 40 1 0.000010690 -0.000014196 0.000016853 41 1 0.000053037 -0.000057599 -0.000027768 42 1 -0.000015037 0.000010442 -0.000019158 43 1 0.000053598 -0.000006618 -0.000008834 44 1 0.000150609 -0.000097258 0.000059008 45 1 -0.000155437 0.000139731 -0.000102217 46 1 -0.000052797 -0.000051455 -0.000009040 47 1 0.000007509 0.000078017 -0.000020422 48 1 -0.000013664 0.000051590 -0.000007269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677919 RMS 0.000153319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454703 RMS 0.000093934 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 3 4 5 6 7 8 9 10 DE= -4.89D-05 DEPred=-1.70D-05 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 8.4061D-01 2.5405D-01 Trust test= 2.87D+00 RLast= 8.47D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00384 0.00532 0.00714 0.00832 Eigenvalues --- 0.00939 0.01204 0.01276 0.01533 0.01639 Eigenvalues --- 0.01709 0.01812 0.01850 0.01978 0.02050 Eigenvalues --- 0.02067 0.02093 0.02125 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02194 0.02205 0.02209 Eigenvalues --- 0.02218 0.02229 0.02234 0.02244 0.02255 Eigenvalues --- 0.02258 0.02267 0.02431 0.02488 0.02523 Eigenvalues --- 0.02735 0.03127 0.04108 0.04485 0.04967 Eigenvalues --- 0.05206 0.05427 0.05614 0.05633 0.05865 Eigenvalues --- 0.05912 0.07141 0.07846 0.09680 0.12654 Eigenvalues --- 0.15739 0.15966 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16017 0.16106 0.16234 0.17811 Eigenvalues --- 0.18344 0.19150 0.20357 0.22037 0.22392 Eigenvalues --- 0.22770 0.22993 0.23358 0.23528 0.23790 Eigenvalues --- 0.23890 0.24565 0.24795 0.24962 0.24992 Eigenvalues --- 0.25002 0.25043 0.25271 0.25779 0.26014 Eigenvalues --- 0.28114 0.28598 0.29550 0.29891 0.30251 Eigenvalues --- 0.31415 0.33564 0.34262 0.34388 0.34472 Eigenvalues --- 0.34552 0.34665 0.34864 0.35216 0.35302 Eigenvalues --- 0.35399 0.35437 0.35492 0.35530 0.35623 Eigenvalues --- 0.35726 0.35891 0.36058 0.36334 0.37750 Eigenvalues --- 0.38376 0.41010 0.41469 0.41925 0.42277 Eigenvalues --- 0.43146 0.43536 0.44924 0.45163 0.46573 Eigenvalues --- 0.46684 0.46708 0.46929 0.47161 0.47437 Eigenvalues --- 0.47730 0.48062 0.49286 0.50983 0.51872 Eigenvalues --- 0.52964 0.53571 0.54933 0.58523 0.62959 Eigenvalues --- 0.63912 0.74082 1.22494 Eigenvalue 1 is 1.40D-05 Eigenvector: D30 D31 D32 D15 D16 1 -0.27738 -0.27177 -0.26933 -0.26308 -0.26295 D33 D14 D34 D35 D36 1 -0.25224 -0.24823 -0.24663 -0.24419 -0.24098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.63872390D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78153 1.74111 -2.00000 -0.07880 0.13621 RFO-DIIS coefs: 0.23164 0.19157 -0.00326 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12472886 RMS(Int)= 0.00717174 Iteration 2 RMS(Cart)= 0.01349017 RMS(Int)= 0.00006989 Iteration 3 RMS(Cart)= 0.00015269 RMS(Int)= 0.00003609 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29063 0.00021 0.00101 0.00272 0.00373 3.29436 R2 3.23619 -0.00014 -0.00067 0.00059 -0.00009 3.23609 R3 2.56969 -0.00008 -0.00048 0.00366 0.00318 2.57287 R4 2.54729 0.00024 0.00053 -0.00393 -0.00340 2.54389 R5 2.66506 0.00013 0.00046 -0.00291 -0.00245 2.66260 R6 1.84179 -0.00009 -0.00012 -0.00299 -0.00311 1.83868 R7 2.56768 0.00004 0.00046 -0.00133 -0.00084 2.56684 R8 2.54944 -0.00016 -0.00054 0.00200 0.00150 2.55095 R9 2.73313 0.00024 0.00101 -0.00370 -0.00269 2.73044 R10 2.50695 -0.00002 -0.00014 0.00064 0.00048 2.50743 R11 2.56838 0.00021 0.00046 0.00081 0.00123 2.56960 R12 2.50066 0.00026 0.00103 -0.00221 -0.00118 2.49947 R13 2.47082 -0.00001 0.00004 0.00018 0.00022 2.47105 R14 2.60572 0.00005 0.00029 -0.00072 -0.00043 2.60529 R15 2.20946 0.00035 0.00039 0.00042 0.00081 2.21026 R16 2.04378 -0.00001 0.00004 -0.00033 -0.00029 2.04349 R17 2.04463 -0.00007 -0.00038 -0.00091 -0.00129 2.04335 R18 2.92847 0.00045 0.00154 0.00485 0.00639 2.93486 R19 2.06393 -0.00018 -0.00081 -0.00174 -0.00255 2.06138 R20 2.06481 -0.00015 -0.00064 0.00009 -0.00055 2.06426 R21 2.95328 0.00015 0.00139 0.00736 0.00875 2.96204 R22 2.87213 0.00002 0.00066 0.00100 0.00166 2.87379 R23 2.88838 -0.00012 -0.00013 -0.00175 -0.00189 2.88649 R24 2.83473 -0.00003 0.00086 0.00046 0.00132 2.83606 R25 2.06804 -0.00010 -0.00064 0.00006 -0.00059 2.06745 R26 2.06481 -0.00001 0.00008 -0.00032 -0.00024 2.06457 R27 2.06401 -0.00005 -0.00046 -0.00086 -0.00131 2.06269 R28 2.06547 0.00002 0.00018 0.00019 0.00036 2.06584 R29 2.59912 0.00004 -0.00009 0.00006 -0.00005 2.59907 R30 2.04180 -0.00001 0.00009 0.00006 0.00015 2.04195 R31 2.76561 0.00003 -0.00018 0.00062 0.00044 2.76604 R32 2.69071 -0.00024 -0.00107 -0.00145 -0.00252 2.68819 R33 2.65354 0.00016 0.00075 0.00079 0.00155 2.65508 R34 2.65228 0.00020 0.00110 0.00197 0.00307 2.65536 R35 2.61419 -0.00000 -0.00038 -0.00066 -0.00104 2.61314 R36 2.05132 -0.00009 -0.00041 -0.00045 -0.00086 2.05045 R37 2.65413 0.00015 0.00096 0.00159 0.00255 2.65668 R38 2.04986 -0.00004 -0.00007 0.00003 -0.00004 2.04983 R39 2.65164 0.00013 0.00064 0.00077 0.00141 2.65305 R40 2.61692 -0.00003 -0.00046 -0.00079 -0.00124 2.61567 R41 2.05012 -0.00002 0.00010 0.00037 0.00047 2.05059 R42 2.04952 -0.00002 -0.00003 -0.00004 -0.00008 2.04944 R43 2.63765 0.00008 0.00035 0.00035 0.00070 2.63834 R44 2.63743 -0.00008 -0.00010 -0.00218 -0.00228 2.63515 R45 2.62029 -0.00002 0.00013 0.00113 0.00126 2.62155 R46 2.04551 0.00006 0.00013 0.00037 0.00049 2.04600 R47 2.62009 0.00007 0.00029 0.00174 0.00203 2.62212 R48 2.62851 -0.00011 -0.00038 -0.00117 -0.00155 2.62696 R49 2.04788 0.00002 0.00007 0.00043 0.00050 2.04838 R50 2.61778 0.00005 0.00013 -0.00040 -0.00027 2.61751 R51 2.04847 -0.00004 -0.00018 -0.00023 -0.00041 2.04806 A1 1.56012 -0.00004 0.00047 -0.00012 0.00037 1.56049 A2 1.85730 -0.00025 -0.00168 0.00034 -0.00134 1.85596 A3 1.91479 0.00012 -0.00038 0.00075 0.00025 1.91504 A4 2.12121 0.00006 -0.00081 0.00636 0.00525 2.12646 A5 2.24398 -0.00019 0.00102 -0.00987 -0.00911 2.23487 A6 1.77582 -0.00002 0.00129 -0.00080 0.00057 1.77640 A7 1.77941 -0.00009 0.00085 0.00025 0.00109 1.78050 A8 1.95394 -0.00013 -0.00061 -0.00120 -0.00178 1.95216 A9 2.02222 0.00001 -0.00145 0.00023 -0.00124 2.02098 A10 2.11371 0.00001 0.00069 -0.00009 0.00062 2.11432 A11 2.14723 -0.00002 0.00076 -0.00015 0.00062 2.14785 A12 1.93250 -0.00002 -0.00032 -0.00045 -0.00071 1.93179 A13 2.13827 -0.00018 -0.00075 -0.00740 -0.00819 2.13008 A14 2.21229 0.00020 0.00103 0.00797 0.00896 2.22126 A15 1.96503 0.00003 -0.00100 -0.00171 -0.00273 1.96230 A16 1.88328 -0.00012 0.00105 -0.01019 -0.00915 1.87413 A17 1.87840 0.00010 -0.00000 0.01892 0.01892 1.89732 A18 1.93454 0.00010 0.00084 -0.00133 -0.00054 1.93400 A19 1.90704 -0.00005 0.00048 -0.00166 -0.00120 1.90584 A20 1.89344 -0.00006 -0.00143 -0.00360 -0.00500 1.88844 A21 1.91215 0.00005 0.00061 0.00509 0.00570 1.91785 A22 1.92893 -0.00013 -0.00055 -0.00482 -0.00537 1.92356 A23 1.86574 -0.00001 -0.00032 -0.00023 -0.00057 1.86517 A24 1.90517 0.00003 0.00060 -0.00111 -0.00050 1.90467 A25 1.92360 0.00007 -0.00045 0.00287 0.00241 1.92602 A26 1.92806 0.00000 0.00009 -0.00170 -0.00162 1.92644 A27 1.93953 -0.00002 -0.00070 -0.00224 -0.00290 1.93663 A28 1.92658 -0.00027 0.00044 -0.01140 -0.01095 1.91563 A29 1.88003 0.00012 0.00064 0.00230 0.00293 1.88296 A30 1.92161 0.00025 0.00168 0.00826 0.00992 1.93153 A31 1.90514 -0.00011 -0.00125 0.00137 0.00010 1.90524 A32 1.88968 0.00003 -0.00088 0.00180 0.00090 1.89058 A33 1.92455 0.00011 0.00045 0.00028 0.00074 1.92529 A34 1.93257 -0.00006 -0.00077 -0.00065 -0.00142 1.93116 A35 1.93257 -0.00008 0.00008 -0.00086 -0.00078 1.93179 A36 1.89331 -0.00001 0.00009 0.00081 0.00090 1.89421 A37 1.89074 0.00001 0.00051 -0.00010 0.00041 1.89115 A38 1.88890 0.00003 -0.00035 0.00056 0.00021 1.88910 A39 1.98765 0.00006 -0.00029 0.00013 -0.00020 1.98745 A40 2.14410 -0.00012 -0.00096 0.00292 0.00188 2.14598 A41 2.15144 0.00006 0.00123 -0.00303 -0.00188 2.14955 A42 1.93198 0.00002 -0.00065 -0.00111 -0.00177 1.93022 A43 2.10122 -0.00001 0.00029 0.00106 0.00135 2.10257 A44 2.24984 -0.00001 0.00038 -0.00008 0.00029 2.25013 A45 1.99105 0.00009 0.00105 0.00233 0.00338 1.99443 A46 2.08849 -0.00004 -0.00053 -0.00198 -0.00251 2.08598 A47 2.20361 -0.00005 -0.00053 -0.00031 -0.00084 2.20277 A48 2.11579 -0.00002 -0.00049 -0.00025 -0.00074 2.11505 A49 2.09689 -0.00004 -0.00034 -0.00106 -0.00140 2.09549 A50 2.07050 0.00006 0.00082 0.00132 0.00214 2.07264 A51 2.11133 -0.00003 -0.00046 -0.00057 -0.00103 2.11030 A52 2.09708 0.00003 0.00059 -0.00014 0.00045 2.09754 A53 2.07471 0.00000 -0.00012 0.00071 0.00058 2.07530 A54 2.09255 -0.00010 -0.00078 -0.00109 -0.00187 2.09069 A55 2.10019 -0.00002 -0.00058 -0.00003 -0.00062 2.09958 A56 2.09043 0.00012 0.00136 0.00112 0.00248 2.09291 A57 2.09680 -0.00010 -0.00072 -0.00147 -0.00219 2.09461 A58 2.09794 -0.00009 -0.00092 -0.00055 -0.00147 2.09647 A59 2.08845 0.00019 0.00164 0.00202 0.00366 2.09211 A60 2.09298 -0.00013 -0.00118 -0.00116 -0.00234 2.09064 A61 2.09023 0.00011 0.00134 0.00065 0.00199 2.09222 A62 2.09998 0.00002 -0.00016 0.00051 0.00035 2.10033 A63 2.11054 0.00002 -0.00004 -0.00052 -0.00056 2.10999 A64 2.08064 0.00001 0.00064 -0.00081 -0.00018 2.08046 A65 2.09199 -0.00003 -0.00060 0.00134 0.00074 2.09273 A66 2.10510 -0.00006 0.00052 0.00198 0.00249 2.10759 A67 2.13579 0.00017 0.00013 -0.00076 -0.00063 2.13515 A68 2.04200 -0.00011 -0.00062 -0.00112 -0.00174 2.04026 A69 2.09255 0.00005 0.00034 0.00094 0.00128 2.09383 A70 2.08954 0.00003 0.00014 -0.00095 -0.00081 2.08873 A71 2.10109 -0.00007 -0.00047 0.00001 -0.00047 2.10063 A72 2.06926 -0.00004 -0.00016 0.00143 0.00127 2.07052 A73 2.07475 0.00006 0.00037 0.00086 0.00123 2.07598 A74 2.13918 -0.00002 -0.00021 -0.00229 -0.00250 2.13668 A75 2.06162 0.00000 0.00009 0.00179 0.00189 2.06350 A76 2.10138 0.00001 0.00010 -0.00265 -0.00255 2.09883 A77 2.12019 -0.00002 -0.00019 0.00085 0.00066 2.12084 A78 2.08079 -0.00003 -0.00014 -0.00182 -0.00197 2.07882 A79 2.12003 -0.00002 -0.00020 0.00129 0.00108 2.12111 A80 2.08236 0.00005 0.00035 0.00054 0.00088 2.08324 A81 2.07877 -0.00006 -0.00042 -0.00232 -0.00274 2.07603 A82 2.05399 -0.00005 -0.00016 -0.00022 -0.00039 2.05360 A83 2.15023 0.00011 0.00054 0.00249 0.00303 2.15326 A84 3.14113 0.00003 -0.00104 0.00777 0.00673 3.14786 A85 3.14014 0.00011 0.00113 -0.00100 0.00014 3.14027 D1 0.00092 -0.00006 -0.00175 0.00230 0.00055 0.00147 D2 3.14149 -0.00004 0.00020 0.02207 0.02226 -3.11944 D3 0.00360 0.00006 0.00215 -0.00327 -0.00112 0.00248 D4 -3.12160 0.00003 0.00080 0.00453 0.00533 -3.11627 D5 1.26628 -0.00019 -0.00467 -0.03995 -0.04462 1.22165 D6 -0.83370 -0.00016 -0.00546 -0.03880 -0.04425 -0.87796 D7 -2.93268 -0.00008 -0.00505 -0.03386 -0.03891 -2.97160 D8 0.00675 -0.00001 0.00103 0.00261 0.00367 0.01042 D9 3.06927 -0.00013 -0.00100 -0.03179 -0.03305 3.03622 D10 -0.00846 0.00001 -0.00110 -0.00268 -0.00379 -0.01225 D11 -3.13464 0.00004 0.00124 -0.01014 -0.00885 3.13970 D12 -3.06384 0.00013 0.00131 0.03383 0.03497 -3.02888 D13 0.09317 0.00016 0.00365 0.02636 0.02991 0.12308 D14 -1.43665 0.00021 -0.00166 0.13885 0.13720 -1.29945 D15 2.70608 0.00015 -0.00279 0.14878 0.14596 2.85205 D16 0.66599 0.00023 -0.00163 0.14840 0.14679 0.81278 D17 1.60969 0.00008 -0.00425 0.09814 0.09390 1.70359 D18 -0.53076 0.00001 -0.00539 0.10808 0.10266 -0.42810 D19 -2.57085 0.00010 -0.00422 0.10770 0.10349 -2.46736 D20 -0.00318 0.00001 -0.00066 -0.00184 -0.00255 -0.00573 D21 3.12973 -0.00001 -0.00059 -0.00274 -0.00333 3.12640 D22 -0.00162 -0.00000 0.00004 0.00032 0.00040 -0.00122 D23 -3.13435 0.00002 -0.00004 0.00124 0.00120 -3.13315 D24 0.00596 -0.00000 0.00064 0.00141 0.00203 0.00799 D25 3.13132 -0.00005 -0.00184 0.00910 0.00723 3.13854 D26 -0.00519 0.00004 0.00084 -0.00064 0.00020 -0.00499 D27 3.13743 0.00002 -0.00106 -0.02050 -0.02157 3.11587 D28 0.00812 0.00001 0.00089 -0.00197 -0.00108 0.00704 D29 -3.14116 0.00000 0.00040 0.00291 0.00331 -3.13785 D30 1.14200 0.00018 -0.00428 0.14470 0.14042 1.28243 D31 -3.02679 0.00006 -0.00420 0.14124 0.13704 -2.88975 D32 -0.90628 0.00012 -0.00400 0.14024 0.13624 -0.77004 D33 -3.02980 0.00012 -0.00303 0.12946 0.12644 -2.90336 D34 -0.91540 0.00000 -0.00295 0.12600 0.12305 -0.79235 D35 1.20511 0.00006 -0.00275 0.12500 0.12225 1.32736 D36 -0.94409 0.00007 -0.00397 0.12314 0.11918 -0.82491 D37 1.17031 -0.00005 -0.00388 0.11968 0.11579 1.28610 D38 -2.99237 0.00001 -0.00368 0.11868 0.11499 -2.87737 D39 -1.00329 -0.00008 -0.00139 0.03025 0.02885 -0.97444 D40 1.13395 0.00003 0.00058 0.03132 0.03191 1.16585 D41 -3.08935 -0.00001 0.00014 0.02846 0.02860 -3.06075 D42 -3.10744 -0.00007 -0.00219 0.02768 0.02547 -3.08197 D43 -0.97021 0.00004 -0.00022 0.02874 0.02853 -0.94168 D44 1.08968 -0.00000 -0.00066 0.02588 0.02522 1.11490 D45 1.05794 -0.00018 -0.00208 0.02591 0.02382 1.08176 D46 -3.08801 -0.00007 -0.00011 0.02697 0.02688 -3.06112 D47 -1.02812 -0.00011 -0.00054 0.02411 0.02357 -1.00455 D48 0.01008 -0.00006 -0.00120 0.02885 0.02766 0.03774 D49 -3.10444 -0.00006 -0.00272 0.02437 0.02165 -3.08279 D50 2.08690 0.00002 -0.00089 0.03641 0.03551 2.12241 D51 -1.02762 0.00003 -0.00241 0.03193 0.02950 -0.99812 D52 -2.08945 0.00010 -0.00039 0.03579 0.03541 -2.05404 D53 1.07921 0.00010 -0.00191 0.03131 0.02940 1.10861 D54 1.01432 -0.00006 0.00331 0.00221 0.00551 1.01983 D55 3.10987 -0.00004 0.00322 0.00299 0.00620 3.11607 D56 -1.07804 -0.00010 0.00233 0.00270 0.00502 -1.07301 D57 -1.12579 0.00013 0.00205 0.01250 0.01456 -1.11123 D58 0.96977 0.00015 0.00196 0.01328 0.01525 0.98501 D59 3.06504 0.00009 0.00107 0.01299 0.01407 3.07911 D60 3.08533 0.00000 0.00289 0.00454 0.00743 3.09276 D61 -1.10230 0.00002 0.00280 0.00532 0.00812 -1.09418 D62 0.99298 -0.00003 0.00191 0.00503 0.00694 0.99991 D63 2.25232 0.00006 0.00618 -0.04323 -0.03703 2.21529 D64 -0.89040 0.00007 0.00828 -0.02161 -0.01331 -0.90371 D65 -1.88316 0.00001 0.00677 -0.04817 -0.04142 -1.92458 D66 1.25731 0.00003 0.00887 -0.02655 -0.01770 1.23961 D67 0.19836 0.00005 0.00570 -0.04060 -0.03490 0.16345 D68 -2.94436 0.00006 0.00779 -0.01898 -0.01119 -2.95554 D69 -0.00732 -0.00006 -0.00220 0.00367 0.00148 -0.00585 D70 -3.14063 -0.00004 -0.00166 -0.00158 -0.00325 3.13931 D71 3.11609 -0.00002 -0.00070 -0.00496 -0.00566 3.11044 D72 -0.01721 -0.00001 -0.00017 -0.01021 -0.01038 -0.02760 D73 3.01058 0.00001 -0.00065 -0.00149 -0.00213 3.00845 D74 -0.13155 0.00001 -0.00004 0.00207 0.00203 -0.12952 D75 -0.13972 -0.00000 -0.00120 0.00405 0.00285 -0.13687 D76 3.00134 0.00000 -0.00059 0.00760 0.00701 3.00834 D77 3.13658 0.00001 0.00073 0.00361 0.00433 3.14091 D78 -0.01629 0.00002 0.00128 0.00362 0.00491 -0.01139 D79 -0.00449 0.00001 0.00012 0.00011 0.00023 -0.00426 D80 3.12583 0.00002 0.00068 0.00012 0.00080 3.12663 D81 -3.13803 -0.00001 -0.00094 -0.00485 -0.00579 3.13936 D82 -0.00255 -0.00001 -0.00062 -0.00261 -0.00324 -0.00579 D83 0.00304 -0.00001 -0.00034 -0.00139 -0.00173 0.00131 D84 3.13852 -0.00000 -0.00002 0.00085 0.00082 3.13934 D85 0.00276 0.00000 0.00027 0.00116 0.00143 0.00419 D86 3.13933 -0.00000 0.00014 0.00055 0.00070 3.14003 D87 -3.12770 -0.00001 -0.00028 0.00115 0.00087 -3.12684 D88 0.00887 -0.00001 -0.00041 0.00054 0.00013 0.00901 D89 3.14062 -0.00002 -0.00048 -0.00078 -0.00125 3.13937 D90 0.00048 -0.00001 -0.00045 -0.00117 -0.00163 -0.00115 D91 0.00402 -0.00001 -0.00034 -0.00017 -0.00051 0.00351 D92 -3.13613 -0.00001 -0.00032 -0.00057 -0.00089 -3.13702 D93 3.14114 0.00002 0.00026 -0.00048 -0.00022 3.14091 D94 0.00157 0.00001 0.00028 -0.00103 -0.00074 0.00083 D95 -0.00190 0.00001 0.00024 -0.00009 0.00015 -0.00175 D96 -3.14146 0.00001 0.00026 -0.00063 -0.00037 3.14135 D97 0.00011 -0.00000 0.00016 0.00138 0.00154 0.00165 D98 -3.13533 -0.00000 -0.00016 -0.00086 -0.00103 -3.13636 D99 3.13966 0.00000 0.00014 0.00193 0.00206 -3.14146 D100 0.00422 -0.00000 -0.00018 -0.00032 -0.00051 0.00372 D101 -3.12077 0.00001 0.00004 -0.00753 -0.00750 -3.12826 D102 0.01879 0.00001 0.00055 -0.00740 -0.00685 0.01194 D103 -0.00483 0.00001 0.00150 -0.00328 -0.00179 -0.00662 D104 3.13472 0.00002 0.00200 -0.00314 -0.00114 3.13358 D105 0.00071 0.00008 0.00150 0.00906 0.01055 0.01126 D106 3.12079 -0.00002 -0.00071 0.00597 0.00526 3.12604 D107 -3.11474 0.00008 0.00001 0.00469 0.00470 -3.11004 D108 0.00534 -0.00002 -0.00219 0.00160 -0.00060 0.00474 D109 -3.14137 -0.00000 -0.00074 0.00081 0.00007 -3.14129 D110 0.00102 0.00000 0.00001 0.00163 0.00164 0.00266 D111 0.00228 -0.00001 -0.00125 0.00068 -0.00058 0.00170 D112 -3.13852 -0.00001 -0.00050 0.00149 0.00099 -3.13753 D113 -3.13818 -0.00000 -0.00017 0.00270 0.00253 -3.13565 D114 0.00044 -0.00001 0.00033 0.00016 0.00049 0.00093 D115 0.00262 -0.00000 -0.00092 0.00188 0.00096 0.00358 D116 3.14124 -0.00001 -0.00043 -0.00066 -0.00108 3.14015 D117 -0.00221 -0.00001 0.00027 -0.00355 -0.00328 -0.00548 D118 3.13535 -0.00003 0.00009 -0.00342 -0.00333 3.13202 D119 -3.14079 -0.00000 -0.00023 -0.00098 -0.00120 3.14119 D120 -0.00324 -0.00002 -0.00041 -0.00084 -0.00125 -0.00449 D121 3.11854 -0.00008 -0.00086 -0.00121 -0.00207 3.11647 D122 -0.00182 0.00002 0.00132 0.00186 0.00318 0.00136 D123 -0.01911 -0.00006 -0.00068 -0.00134 -0.00202 -0.02113 D124 -3.13947 0.00004 0.00150 0.00173 0.00323 -3.13623 Item Value Threshold Converged? Maximum Force 0.000455 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 1.023484 0.000006 NO RMS Displacement 0.131415 0.000004 NO Predicted change in Energy=-2.119999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.859568 8.187519 6.750101 2 9 0 -1.747500 10.971298 3.031308 3 9 0 2.409288 9.333901 -0.050441 4 8 0 1.199036 8.298026 4.476002 5 7 0 1.058490 11.293802 4.938107 6 7 0 2.377307 11.084811 5.187213 7 7 0 2.068508 13.038954 4.062173 8 7 0 -0.472327 7.269471 6.521278 9 7 0 3.515424 3.914736 12.085938 10 6 0 2.929599 12.162193 4.644241 11 6 0 0.900309 12.452177 4.263284 12 6 0 0.057945 10.296944 5.242865 13 6 0 0.075028 9.113444 4.237360 14 6 0 -1.242752 8.280778 4.401666 15 6 0 -1.232226 7.055551 3.489604 16 6 0 -1.409021 7.871952 5.836080 17 6 0 -2.133146 7.460953 8.120121 18 6 0 -0.861066 7.031097 7.822342 19 6 0 2.763745 4.446212 11.364463 20 6 0 0.064418 6.366653 8.741303 21 6 0 -0.229484 6.247769 10.110075 22 6 0 0.648581 5.618198 10.973108 23 6 0 1.855739 5.092415 10.480415 24 6 0 2.163114 5.207730 9.115407 25 6 0 1.274218 5.837137 8.261244 26 6 0 0.200039 9.631325 2.812991 27 6 0 1.265123 9.237208 2.000893 28 6 0 1.371790 9.732101 0.709301 29 6 0 0.451196 10.622470 0.175367 30 6 0 -0.610366 11.029338 0.975363 31 6 0 -0.713389 10.530242 2.263333 32 1 0 3.998659 12.320922 4.679981 33 1 0 -0.073617 12.811475 3.960684 34 1 0 1.035821 7.847984 5.323075 35 1 0 -2.083599 8.924991 4.127976 36 1 0 -2.680044 7.372015 9.047799 37 1 0 -1.150651 6.660571 10.508054 38 1 0 0.412290 5.533281 12.028369 39 1 0 3.094947 4.802132 8.735048 40 1 0 1.507466 5.922994 7.205593 41 1 0 2.005044 8.546417 2.385027 42 1 0 0.569456 10.988031 -0.838210 43 1 0 -1.355233 11.729614 0.615664 44 1 0 -0.911854 10.796321 5.237194 45 1 0 0.239199 9.915117 6.250141 46 1 0 -0.370158 6.423062 3.714103 47 1 0 -2.140353 6.465723 3.626891 48 1 0 -1.174785 7.355953 2.440066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.776562 0.000000 3 F 8.678848 5.427442 0.000000 4 O 4.653601 4.232682 4.798587 0.000000 5 N 5.318223 3.407854 5.527340 3.034464 0.000000 6 N 6.185611 4.655625 5.522656 3.108105 1.358311 7 N 7.419387 4.460919 5.545913 4.837731 2.198397 8 N 2.567897 5.244948 7.466798 2.834525 4.587490 9 N 9.347105 12.628530 13.337263 9.082401 10.563078 10 C 7.331244 5.088716 5.505451 4.237327 2.083629 11 C 6.205501 3.274394 5.532530 4.170307 1.349904 12 C 3.902988 2.933491 5.871572 2.426076 1.444885 13 C 3.972790 2.868413 4.886984 1.408989 2.492430 14 C 2.852707 3.061299 5.853864 2.442980 3.829073 15 C 3.815814 3.976005 5.566275 2.903060 5.030737 16 C 1.743303 4.193717 7.167141 2.972089 4.313238 17 C 1.712467 6.194132 9.534135 5.008366 5.916290 18 C 2.545786 6.266176 8.830562 4.128815 5.493101 19 C 8.179937 11.505197 12.422366 8.045849 9.544393 20 C 3.978711 7.555783 9.570671 4.817712 6.303116 21 C 4.687153 8.644366 10.941820 6.163360 7.339658 22 C 6.061544 9.872642 11.765422 7.049599 8.294681 23 C 6.762325 10.150557 11.366422 6.838141 8.355237 24 C 6.300885 9.248129 10.054783 5.657159 7.463933 25 C 4.989593 7.927334 9.088446 4.515493 6.392571 26 C 5.191012 2.374046 3.628841 2.353995 2.831411 27 C 6.377295 3.625564 2.350837 2.648131 3.591588 28 C 7.535342 4.081334 1.346171 4.034161 4.518835 29 C 7.753533 3.621097 2.354894 4.945480 4.848009 30 C 6.817804 2.350181 3.611799 4.794630 4.307942 31 C 5.497774 1.361506 4.066435 3.679139 3.298030 32 H 8.270774 6.128454 5.815951 4.905424 3.125091 33 H 6.076458 2.655537 5.860671 4.717672 2.130811 34 H 4.162420 4.770132 5.741867 0.972989 3.467329 35 H 2.832231 2.345851 6.149180 3.360045 4.017500 36 H 2.444728 7.072669 10.607934 6.066802 6.800486 37 H 4.401612 8.651031 11.458695 6.677420 7.574394 38 H 6.753529 10.732373 12.819141 8.080905 9.158220 39 H 7.131418 9.697451 9.909181 5.827111 7.791386 40 H 4.940297 7.314700 8.068308 3.631331 5.847106 41 H 6.545772 4.514345 2.591341 2.254667 3.868115 42 H 8.785416 4.510181 2.596480 5.989437 5.805040 43 H 7.241600 2.562079 4.511625 5.762144 4.969859 44 H 3.590032 2.365344 6.413091 3.358087 2.054068 45 H 3.582864 3.927261 6.689128 2.585313 2.072062 46 H 4.304388 4.801013 5.510907 2.560927 5.221430 47 H 3.638171 4.561717 6.515248 3.902543 5.938201 48 H 4.701744 3.707868 4.791710 3.266123 5.170530 6 7 8 9 10 6 N 0.000000 7 N 2.275905 0.000000 8 N 4.945398 6.766828 0.000000 9 N 10.014874 12.236246 7.623769 0.000000 10 C 1.326875 1.359776 6.247807 11.123965 0.000000 11 C 2.214691 1.322665 5.817482 11.871000 2.085003 12 C 2.450158 3.599307 3.328831 9.975690 3.476190 13 C 3.176318 4.406164 2.985986 10.023127 4.196308 14 C 4.645914 5.806887 2.471650 10.037460 5.703748 15 C 5.669704 6.857389 3.132771 10.310280 6.688181 16 C 5.007971 6.475945 1.307621 8.886531 6.216934 17 C 6.486793 8.076814 2.313285 7.759491 7.734002 18 C 5.819241 7.669134 1.378662 6.858836 7.127244 19 C 9.076275 11.297876 6.472975 1.169621 10.233536 20 C 6.343661 8.392272 2.455950 5.395176 7.653984 21 C 7.377460 9.379663 3.739294 4.834399 8.650755 22 C 8.145485 10.239376 4.878722 3.515532 9.385173 23 C 8.012418 10.216975 5.082739 2.592139 9.230161 24 C 7.072246 9.320525 4.233891 3.510645 8.303215 25 C 6.180983 8.374321 2.851225 4.831865 7.471903 26 C 3.534126 4.082103 4.447676 11.386779 4.148405 27 C 3.847495 4.398587 5.227294 11.623282 4.279404 28 C 4.784619 4.760509 6.576046 12.956263 4.880150 29 C 5.389087 4.854107 7.236441 14.008743 5.337046 30 C 5.164199 4.554484 6.701703 13.823335 5.222583 31 C 4.290574 4.155528 5.368504 12.575029 4.647940 32 H 2.100960 2.150055 6.992656 11.213638 1.081370 33 H 3.239254 2.156558 6.117959 12.571910 3.147717 34 H 3.506436 5.440816 2.011188 8.207021 4.760211 35 H 5.068185 5.845427 3.326385 10.944445 5.989838 36 H 7.366531 8.917365 3.356760 7.717960 8.590997 37 H 7.767351 9.622688 4.089654 5.639290 9.016684 38 H 9.026749 11.069709 5.841657 3.500349 10.237415 39 H 7.250807 9.525469 4.869701 3.491810 8.422146 40 H 5.610244 7.799534 2.490154 5.646483 6.892792 41 H 3.799246 4.795804 4.987637 10.855477 4.362647 42 H 6.291535 5.519710 8.311141 15.024774 6.083272 43 H 5.936891 5.031381 7.453098 14.709276 5.897146 44 H 3.302167 3.910580 3.778985 10.670628 4.119947 45 H 2.658855 4.229885 2.753040 8.988590 3.855712 46 H 5.608077 7.059622 2.933782 9.564365 6.685146 47 H 6.646791 7.817374 3.435957 10.490512 7.693450 48 H 5.836827 6.741415 4.142127 11.264230 6.693601 11 12 13 14 15 11 C 0.000000 12 C 2.512804 0.000000 13 C 3.439317 1.553063 0.000000 14 C 4.691741 2.542510 1.567442 0.000000 15 C 5.854046 3.904497 2.550093 1.527465 0.000000 16 C 5.365180 2.895597 2.509902 1.500776 2.490726 17 C 6.999240 4.595903 4.762625 3.910476 4.734733 18 C 6.719929 4.261929 4.250239 3.661750 4.348675 19 C 10.862533 8.889679 8.933524 8.901487 9.208140 20 C 7.601642 5.261777 5.275460 4.919860 5.453092 21 C 8.599772 6.337836 6.541682 6.143759 6.744527 22 C 9.580624 7.421266 7.610256 7.338278 7.848965 23 C 9.681511 7.599416 7.636449 7.531103 7.890557 24 C 8.810209 6.732638 6.588630 6.577454 6.825865 25 C 7.738362 5.520852 5.325775 5.215636 5.525879 26 C 3.248220 2.523397 1.520742 2.535649 3.023872 27 C 3.948104 3.618107 2.536420 3.601098 3.634919 28 C 4.500212 4.753782 3.809400 4.751392 4.655631 29 C 4.501177 5.093148 4.349534 5.120018 5.151794 30 C 3.888064 4.381167 3.844612 4.437798 4.743321 31 C 3.208997 3.086584 2.554545 3.148457 3.721076 32 H 3.128999 4.465708 5.087112 6.623640 7.516866 33 H 1.081292 2.825626 3.711345 4.699847 5.890242 34 H 4.726532 2.638196 1.924393 2.495636 3.022185 35 H 4.622019 2.776949 2.169597 1.094048 2.151083 36 H 7.843376 5.525334 5.810621 4.947546 5.752379 37 H 8.760496 6.511999 6.844011 6.318349 7.030029 38 H 10.411812 8.298259 8.580859 8.273724 8.827925 39 H 9.128871 7.184127 6.923620 7.049455 7.163589 40 H 7.187214 5.008478 4.587075 4.580923 4.753648 41 H 4.472500 3.875923 2.734523 3.832176 3.731311 42 H 5.317747 6.141557 5.433226 6.170058 6.118858 43 H 4.349103 5.045850 4.691127 5.122590 5.488308 44 H 2.640889 1.090834 2.192186 2.671246 4.141264 45 H 3.289580 1.092360 2.172768 2.878212 4.238252 46 H 6.185945 4.186568 2.776714 2.164549 1.092521 47 H 6.744498 4.703418 3.505854 2.168038 1.091531 48 H 5.796692 4.245555 2.807325 2.169745 1.093193 16 17 18 19 20 16 C 0.000000 17 C 2.431074 0.000000 18 C 2.225427 1.375368 0.000000 19 C 7.727269 6.602572 5.689245 0.000000 20 C 3.588491 2.532321 1.463727 4.225568 0.000000 21 C 4.721897 3.009263 2.499245 3.711942 1.405009 22 C 5.975130 4.390135 3.768639 2.449618 2.425362 23 C 6.320944 5.205014 4.266717 1.422531 2.803039 24 C 5.532830 4.952318 3.760631 2.449270 2.426434 25 C 4.149899 3.777145 2.485480 3.712591 1.405154 26 C 3.850135 6.190307 5.742885 10.324034 6.769148 27 C 4.870691 7.221376 6.578516 10.624310 7.423941 28 C 6.121840 8.506641 7.929465 11.975418 8.806163 29 C 6.562731 8.932700 8.549633 12.988069 9.572713 30 C 5.850941 8.130179 7.932837 12.753650 9.083270 31 C 4.507209 6.763003 6.570267 11.486360 7.739804 32 H 7.097387 8.547098 7.840510 10.402806 8.211328 33 H 5.449707 7.083125 6.996088 11.525806 8.025528 34 H 2.498199 4.244480 3.242193 7.145359 3.849967 35 H 2.116972 4.252421 4.327790 9.794027 5.695776 36 H 3.490068 1.080552 2.219606 6.600159 2.938838 37 H 4.833378 2.703356 2.726573 4.578135 2.164299 38 H 6.865202 5.046738 4.642796 2.674291 3.408860 39 H 6.173616 5.897493 4.631561 2.673986 3.410553 40 H 3.765620 4.056567 2.686674 4.588609 2.153515 41 H 4.901072 7.155009 6.330495 9.900383 6.994258 42 H 7.626957 9.999802 9.628545 14.018400 10.647970 43 H 6.491317 8.668534 8.617219 13.621696 9.838840 44 H 3.026182 4.574659 4.567547 9.559150 5.731828 45 H 2.657555 3.892013 3.464097 7.901807 4.339128 46 H 2.771517 4.857813 4.181904 8.500430 5.046264 47 H 2.718978 4.602136 4.422446 9.380758 5.570282 48 H 3.442969 5.761294 5.401189 10.179562 6.497686 21 22 23 24 25 21 C 0.000000 22 C 1.382817 0.000000 23 C 2.412499 1.405854 0.000000 24 C 2.792055 2.431737 1.403932 0.000000 25 C 2.418246 2.791695 2.411950 1.384155 0.000000 26 C 8.054837 9.104608 9.062696 7.946214 6.725562 27 C 8.770943 9.694224 9.456767 8.225533 7.124083 28 C 10.152793 11.081198 10.827537 9.579078 8.497770 29 C 10.876570 11.902643 11.779146 10.591241 9.431765 30 C 10.317531 11.437670 11.474962 10.384779 9.143012 31 C 8.952380 10.091745 10.182870 9.140806 7.870880 32 H 9.178579 9.785345 9.512542 8.581359 7.892242 33 H 8.995641 10.071687 10.286554 9.454685 8.303786 34 H 5.203562 6.086441 5.904540 4.756418 3.568358 35 H 6.811078 8.078089 8.400031 7.531738 6.155785 36 H 2.897863 4.226397 5.274685 5.305175 4.314013 37 H 1.085054 2.130740 3.390909 3.877016 3.406786 38 H 2.145278 1.084722 2.161960 3.414193 3.876400 39 H 3.877165 3.414613 2.160141 1.085125 2.147273 40 H 3.399779 3.876178 3.396413 2.142164 1.084517 41 H 8.363807 9.174398 8.802712 7.514641 6.511853 42 H 11.957146 12.974922 12.826695 11.620074 10.479908 43 H 11.020970 12.191854 12.315684 11.276496 10.004508 44 H 6.700741 7.883440 8.227119 7.465140 6.206230 45 H 5.344923 6.398243 6.615654 5.837010 4.663230 46 H 6.399921 7.374197 7.246256 6.088398 4.870706 47 H 6.762441 7.903376 8.051430 7.087043 5.790651 48 H 7.807094 8.897036 8.885657 7.766377 6.495424 26 27 28 29 30 26 C 0.000000 27 C 1.396150 0.000000 28 C 2.410117 1.387266 0.000000 29 C 2.828870 2.431866 1.387565 0.000000 30 C 2.447054 2.789427 2.383811 1.390126 0.000000 31 C 1.394463 2.378092 2.720297 2.392565 1.385127 32 H 5.014887 4.915182 5.419292 5.980031 6.052726 33 H 3.391967 4.290500 4.705660 4.404066 3.517991 34 H 3.190511 3.608243 4.994965 5.876943 5.633253 35 H 2.728204 3.979435 4.927319 4.992969 4.066652 36 H 7.229951 8.288677 9.566499 9.954405 9.100758 37 H 8.358454 9.211233 10.574146 11.181547 10.500012 38 H 10.087726 10.723650 12.110823 12.899419 12.386340 39 H 8.171436 8.268434 9.575305 10.683346 10.616975 40 H 5.895425 6.175082 7.531899 8.522022 8.329209 41 H 2.149005 1.082698 2.148235 3.406910 3.872005 42 H 3.912593 3.407322 2.148463 1.083955 2.163962 43 H 3.413199 3.872623 3.381639 2.163982 1.083788 44 H 2.910375 4.200440 5.181641 5.245019 4.278831 45 H 3.449069 4.423595 5.658371 6.119491 5.457705 46 H 3.380840 3.678131 4.797182 5.552684 5.364343 47 H 4.020063 4.682122 5.613974 5.992303 5.495275 48 H 2.684498 3.112096 3.889301 4.294509 3.994706 31 32 33 34 35 31 C 0.000000 32 H 5.590181 0.000000 33 H 2.914505 4.164307 0.000000 34 H 4.429025 5.403624 5.265283 0.000000 35 H 2.816239 6.987912 4.378673 3.509841 0.000000 36 H 7.737642 9.390132 7.890496 5.282780 5.193471 37 H 9.118168 9.618804 9.047744 5.751054 6.833988 38 H 11.026908 10.626990 10.876385 7.120928 8.952618 39 H 9.444457 8.590254 9.848042 5.015853 8.064764 40 H 7.112304 7.315616 7.776916 2.733480 5.601737 41 H 3.367529 4.846463 4.999425 3.171644 4.460739 42 H 3.387452 6.632229 5.173768 6.931004 5.996486 43 H 2.136649 6.747775 3.741941 6.553160 4.553324 44 H 2.992329 5.171850 2.528431 3.534614 2.470876 45 H 4.144930 4.731473 3.705180 2.401478 3.298383 46 H 4.369378 7.402988 6.400044 2.568262 3.060526 47 H 4.518388 8.548673 6.682169 3.856911 2.510439 48 H 3.212511 7.512167 5.769538 3.666144 2.477269 36 37 38 39 40 36 H 0.000000 37 H 2.231041 0.000000 38 H 4.671967 2.454572 0.000000 39 H 6.328715 4.962102 4.310127 0.000000 40 H 4.798816 4.303006 4.960893 2.472986 0.000000 41 H 8.229325 8.916187 10.227898 7.451867 5.510697 42 H 11.016714 12.264722 13.975974 11.674362 9.551818 43 H 9.583563 11.117393 13.106049 11.563672 9.237913 44 H 5.419694 6.703986 8.693274 8.013722 5.785933 45 H 4.776634 5.536567 7.253852 6.361814 4.296328 46 H 5.889347 6.842760 8.398271 6.312231 3.995753 47 H 5.522579 6.954703 8.830078 7.501278 5.138895 48 H 6.777035 8.097937 9.888200 8.023678 5.653148 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.955285 2.523514 0.000000 44 H 4.658886 6.256322 4.735626 0.000000 45 H 4.464377 7.176694 6.130411 1.768476 0.000000 46 H 3.452052 6.515011 6.223358 4.662471 4.358584 47 H 4.801648 6.908796 6.114937 4.780833 4.943888 48 H 3.395812 5.194368 4.742353 4.441755 4.802639 46 47 48 46 H 0.000000 47 H 1.772855 0.000000 48 H 1.772253 1.770137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2448034 0.0693773 0.0648187 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.0187702203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.002778 -0.002475 0.008069 Rot= 1.000000 0.000479 0.000736 0.000396 Ang= 0.11 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3554 3311. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2429 2159. Error on total polarization charges = 0.01026 SCF Done: E(RM06L) = -1795.28981134 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000279382 -0.000017764 -0.000373697 2 9 0.000260196 -0.000469706 0.000078130 3 9 0.001022526 -0.000449072 -0.000766105 4 8 0.001099763 0.000482584 -0.000450460 5 7 0.000538068 0.001844336 0.000768169 6 7 0.000394675 -0.000349793 0.000433154 7 7 0.000761623 0.000629006 -0.000199331 8 7 -0.000536383 0.000430759 0.000092261 9 7 -0.000486652 0.000206815 -0.000099290 10 6 -0.001093729 -0.000063320 -0.000109396 11 6 -0.000132612 -0.001395271 0.000542968 12 6 0.000102479 -0.001260819 -0.001089833 13 6 -0.001542829 0.000498879 -0.000791107 14 6 0.000991271 0.000296879 0.000107532 15 6 0.000085311 0.000074432 0.000410755 16 6 -0.000114277 0.000046737 -0.000262930 17 6 -0.000054456 -0.000239912 -0.000748476 18 6 0.000703962 -0.000459138 0.000667056 19 6 0.001244434 -0.000567129 0.000359191 20 6 0.000448332 -0.000109798 -0.000056545 21 6 0.000250282 -0.000038138 -0.001004537 22 6 0.000930489 -0.000335974 -0.000589915 23 6 -0.000784310 0.000214814 0.000326692 24 6 -0.000178747 -0.000093407 0.000696700 25 6 -0.001183554 0.000671719 0.000338136 26 6 0.000052720 -0.000992048 -0.000217908 27 6 0.000104053 -0.000255619 -0.000080972 28 6 -0.001973958 0.000946831 0.001499607 29 6 0.001122268 -0.000464504 -0.000675602 30 6 -0.000160484 -0.000209154 0.000409741 31 6 -0.000956885 0.000375293 0.000265728 32 1 0.000055237 0.000041813 -0.000027973 33 1 0.000045954 0.000693743 -0.000201295 34 1 -0.000416819 -0.000697631 0.000683868 35 1 0.000001328 0.000588320 -0.000019609 36 1 0.000054408 0.000125567 -0.000082111 37 1 -0.000179799 0.000094868 0.000018989 38 1 0.000229209 -0.000098355 -0.000041086 39 1 -0.000187838 0.000001986 0.000236465 40 1 -0.000099292 -0.000004027 0.000006599 41 1 0.000022061 -0.000002194 -0.000028642 42 1 -0.000125968 0.000055003 0.000102323 43 1 -0.000039627 0.000055985 -0.000068530 44 1 -0.000522547 0.000464719 -0.000238727 45 1 0.000436108 0.000013328 0.000112480 46 1 -0.000134587 -0.000060659 -0.000073826 47 1 -0.000354661 -0.000287930 -0.000016638 48 1 0.000023874 0.000066944 0.000157998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973958 RMS 0.000563858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002795525 RMS 0.000413398 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 9 10 11 DE= 4.63D-05 DEPred=-2.12D-04 R=-2.18D-01 Trust test=-2.18D-01 RLast= 5.15D-01 DXMaxT set to 2.50D-01 ITU= -1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00345 0.00449 0.00557 0.00777 Eigenvalues --- 0.00941 0.01172 0.01261 0.01495 0.01609 Eigenvalues --- 0.01715 0.01814 0.01843 0.01980 0.02048 Eigenvalues --- 0.02068 0.02093 0.02124 0.02133 0.02156 Eigenvalues --- 0.02174 0.02174 0.02191 0.02202 0.02209 Eigenvalues --- 0.02218 0.02230 0.02235 0.02243 0.02255 Eigenvalues --- 0.02258 0.02272 0.02431 0.02488 0.02521 Eigenvalues --- 0.02736 0.03069 0.04151 0.04510 0.04972 Eigenvalues --- 0.05113 0.05469 0.05595 0.05637 0.05819 Eigenvalues --- 0.05929 0.07177 0.07859 0.09642 0.12689 Eigenvalues --- 0.15013 0.15860 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16017 0.16075 0.16204 0.17502 Eigenvalues --- 0.18364 0.18864 0.20253 0.22016 0.22277 Eigenvalues --- 0.22427 0.22932 0.23390 0.23528 0.23768 Eigenvalues --- 0.24155 0.24553 0.24617 0.24930 0.24987 Eigenvalues --- 0.25001 0.25029 0.25364 0.25752 0.26226 Eigenvalues --- 0.27707 0.28211 0.29525 0.29861 0.30016 Eigenvalues --- 0.30965 0.33546 0.34247 0.34361 0.34473 Eigenvalues --- 0.34550 0.34595 0.34692 0.35159 0.35252 Eigenvalues --- 0.35394 0.35433 0.35483 0.35529 0.35619 Eigenvalues --- 0.35685 0.35817 0.35954 0.36334 0.37710 Eigenvalues --- 0.38352 0.40925 0.41423 0.41796 0.42295 Eigenvalues --- 0.43176 0.43548 0.44424 0.45150 0.46160 Eigenvalues --- 0.46680 0.46687 0.46912 0.47146 0.47435 Eigenvalues --- 0.47650 0.48032 0.49276 0.50723 0.51883 Eigenvalues --- 0.52941 0.53574 0.54437 0.58485 0.62976 Eigenvalues --- 0.63986 0.73420 1.21990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.03245796D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47177 0.52823 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10692499 RMS(Int)= 0.00430188 Iteration 2 RMS(Cart)= 0.00783541 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00004064 RMS(Int)= 0.00001370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29436 -0.00072 -0.00197 0.00169 -0.00028 3.29408 R2 3.23609 0.00001 0.00005 -0.00075 -0.00070 3.23539 R3 2.57287 -0.00031 -0.00168 -0.00041 -0.00209 2.57079 R4 2.54389 0.00135 0.00180 0.00074 0.00253 2.54643 R5 2.66260 0.00071 0.00130 0.00032 0.00161 2.66422 R6 1.83868 0.00099 0.00164 -0.00010 0.00154 1.84023 R7 2.56684 0.00008 0.00044 0.00069 0.00111 2.56795 R8 2.55095 -0.00016 -0.00079 -0.00040 -0.00121 2.54974 R9 2.73044 0.00111 0.00142 0.00166 0.00309 2.73352 R10 2.50743 -0.00012 -0.00025 -0.00032 -0.00056 2.50687 R11 2.56960 -0.00037 -0.00065 0.00034 -0.00029 2.56931 R12 2.49947 0.00043 0.00062 0.00115 0.00178 2.50125 R13 2.47105 0.00014 -0.00012 -0.00014 -0.00026 2.47079 R14 2.60529 0.00014 0.00023 0.00041 0.00064 2.60593 R15 2.21026 -0.00047 -0.00043 0.00039 -0.00004 2.21022 R16 2.04349 0.00006 0.00015 0.00009 0.00024 2.04374 R17 2.04335 0.00025 0.00068 -0.00017 0.00051 2.04386 R18 2.93486 0.00047 -0.00338 0.00259 -0.00078 2.93408 R19 2.06138 0.00068 0.00135 -0.00035 0.00099 2.06237 R20 2.06426 0.00017 0.00029 -0.00051 -0.00022 2.06404 R21 2.96204 -0.00104 -0.00462 0.00060 -0.00402 2.95802 R22 2.87379 -0.00102 -0.00088 -0.00038 -0.00125 2.87253 R23 2.88649 -0.00012 0.00100 -0.00050 0.00050 2.88699 R24 2.83606 -0.00049 -0.00070 0.00021 -0.00049 2.83557 R25 2.06745 0.00035 0.00031 -0.00041 -0.00010 2.06736 R26 2.06457 -0.00009 0.00013 -0.00006 0.00007 2.06463 R27 2.06269 0.00045 0.00069 -0.00004 0.00065 2.06334 R28 2.06584 -0.00013 -0.00019 0.00004 -0.00015 2.06568 R29 2.59907 0.00005 0.00003 -0.00014 -0.00011 2.59896 R30 2.04195 -0.00011 -0.00008 -0.00004 -0.00012 2.04183 R31 2.76604 0.00014 -0.00023 0.00012 -0.00011 2.76594 R32 2.68819 0.00081 0.00133 -0.00062 0.00071 2.68891 R33 2.65508 -0.00062 -0.00082 0.00039 -0.00043 2.65465 R34 2.65536 -0.00121 -0.00162 0.00037 -0.00125 2.65411 R35 2.61314 0.00068 0.00055 0.00013 0.00068 2.61382 R36 2.05045 0.00020 0.00046 -0.00029 0.00017 2.05062 R37 2.65668 -0.00105 -0.00135 0.00028 -0.00107 2.65561 R38 2.04983 -0.00008 0.00002 -0.00020 -0.00018 2.04965 R39 2.65305 -0.00059 -0.00074 0.00030 -0.00045 2.65260 R40 2.61567 0.00066 0.00066 0.00002 0.00068 2.61636 R41 2.05059 -0.00025 -0.00025 -0.00017 -0.00042 2.05017 R42 2.04944 -0.00003 0.00004 -0.00011 -0.00007 2.04937 R43 2.63834 -0.00042 -0.00037 0.00018 -0.00018 2.63816 R44 2.63515 -0.00005 0.00120 -0.00028 0.00093 2.63608 R45 2.62155 -0.00045 -0.00067 -0.00013 -0.00080 2.62076 R46 2.04600 0.00001 -0.00026 0.00026 -0.00000 2.04600 R47 2.62212 -0.00049 -0.00107 0.00022 -0.00086 2.62126 R48 2.62696 0.00057 0.00082 -0.00015 0.00067 2.62762 R49 2.04838 -0.00009 -0.00026 0.00007 -0.00019 2.04819 R50 2.61751 -0.00005 0.00014 0.00020 0.00034 2.61785 R51 2.04806 0.00009 0.00022 -0.00016 0.00006 2.04812 A1 1.56049 -0.00012 -0.00020 -0.00010 -0.00030 1.56019 A2 1.85596 -0.00017 0.00071 -0.00233 -0.00163 1.85433 A3 1.91504 0.00005 -0.00013 -0.00051 -0.00058 1.91445 A4 2.12646 -0.00077 -0.00277 -0.00360 -0.00624 2.12022 A5 2.23487 0.00073 0.00481 0.00296 0.00790 2.24277 A6 1.77640 -0.00029 -0.00030 0.00112 0.00078 1.77718 A7 1.78050 -0.00039 -0.00058 0.00053 -0.00004 1.78046 A8 1.95216 0.00037 0.00094 -0.00018 0.00076 1.95293 A9 2.02098 0.00055 0.00065 -0.00100 -0.00034 2.02064 A10 2.11432 -0.00023 -0.00033 0.00082 0.00049 2.11481 A11 2.14785 -0.00032 -0.00033 0.00017 -0.00015 2.14769 A12 1.93179 0.00009 0.00038 -0.00015 0.00020 1.93198 A13 2.13008 0.00063 0.00433 -0.00033 0.00401 2.13409 A14 2.22126 -0.00072 -0.00473 0.00047 -0.00425 2.21701 A15 1.96230 0.00280 0.00144 0.00086 0.00231 1.96461 A16 1.87413 -0.00064 0.00483 0.00269 0.00752 1.88164 A17 1.89732 -0.00138 -0.00999 -0.00261 -0.01260 1.88472 A18 1.93400 -0.00072 0.00029 -0.00039 -0.00011 1.93389 A19 1.90584 -0.00066 0.00063 0.00113 0.00177 1.90762 A20 1.88844 0.00053 0.00264 -0.00183 0.00081 1.88925 A21 1.91785 -0.00033 -0.00301 0.00205 -0.00097 1.91689 A22 1.92356 0.00046 0.00284 -0.00174 0.00110 1.92466 A23 1.86517 0.00007 0.00030 0.00072 0.00103 1.86620 A24 1.90467 -0.00034 0.00026 -0.00031 -0.00005 1.90462 A25 1.92602 0.00098 -0.00128 -0.00067 -0.00194 1.92407 A26 1.92644 -0.00082 0.00085 -0.00003 0.00083 1.92727 A27 1.93663 0.00053 0.00153 0.00022 0.00174 1.93837 A28 1.91563 0.00043 0.00578 -0.00054 0.00524 1.92088 A29 1.88296 -0.00053 -0.00155 0.00028 -0.00127 1.88169 A30 1.93153 -0.00080 -0.00524 0.00188 -0.00336 1.92817 A31 1.90524 0.00015 -0.00005 -0.00076 -0.00081 1.90443 A32 1.89058 0.00022 -0.00047 -0.00116 -0.00163 1.88895 A33 1.92529 0.00020 -0.00039 0.00117 0.00077 1.92606 A34 1.93116 0.00012 0.00075 -0.00044 0.00031 1.93146 A35 1.93179 -0.00022 0.00041 -0.00091 -0.00049 1.93130 A36 1.89421 -0.00013 -0.00047 0.00023 -0.00025 1.89396 A37 1.89115 -0.00000 -0.00022 0.00056 0.00034 1.89149 A38 1.88910 0.00002 -0.00011 -0.00060 -0.00071 1.88839 A39 1.98745 0.00005 0.00010 -0.00024 -0.00013 1.98732 A40 2.14598 -0.00039 -0.00100 -0.00345 -0.00444 2.14155 A41 2.14955 0.00035 0.00100 0.00375 0.00475 2.15430 A42 1.93022 0.00050 0.00093 0.00028 0.00122 1.93143 A43 2.10257 -0.00030 -0.00071 0.00016 -0.00055 2.10202 A44 2.25013 -0.00020 -0.00015 -0.00043 -0.00058 2.24955 A45 1.99443 -0.00079 -0.00178 0.00023 -0.00155 1.99288 A46 2.08598 0.00060 0.00133 0.00032 0.00164 2.08762 A47 2.20277 0.00019 0.00044 -0.00056 -0.00011 2.20266 A48 2.11505 0.00029 0.00039 -0.00021 0.00018 2.11523 A49 2.09549 0.00022 0.00074 0.00008 0.00082 2.09630 A50 2.07264 -0.00051 -0.00113 0.00013 -0.00100 2.07165 A51 2.11030 0.00025 0.00054 -0.00005 0.00050 2.11080 A52 2.09754 -0.00019 -0.00024 0.00000 -0.00024 2.09730 A53 2.07530 -0.00006 -0.00031 0.00005 -0.00026 2.07504 A54 2.09069 0.00035 0.00099 -0.00046 0.00053 2.09122 A55 2.09958 0.00007 0.00033 -0.00020 0.00013 2.09971 A56 2.09291 -0.00042 -0.00131 0.00066 -0.00065 2.09225 A57 2.09461 0.00052 0.00116 -0.00048 0.00067 2.09528 A58 2.09647 0.00021 0.00078 -0.00036 0.00042 2.09689 A59 2.09211 -0.00073 -0.00193 0.00084 -0.00109 2.09102 A60 2.09064 0.00043 0.00124 -0.00068 0.00056 2.09119 A61 2.09222 -0.00039 -0.00105 0.00066 -0.00039 2.09182 A62 2.10033 -0.00004 -0.00019 0.00002 -0.00017 2.10017 A63 2.10999 0.00021 0.00029 0.00021 0.00051 2.11049 A64 2.08046 -0.00019 0.00009 0.00004 0.00014 2.08060 A65 2.09273 -0.00002 -0.00039 -0.00026 -0.00065 2.09208 A66 2.10759 0.00040 -0.00132 0.00114 -0.00017 2.10742 A67 2.13515 -0.00089 0.00033 -0.00103 -0.00069 2.13446 A68 2.04026 0.00049 0.00092 -0.00011 0.00081 2.04107 A69 2.09383 -0.00037 -0.00068 -0.00002 -0.00070 2.09313 A70 2.08873 0.00022 0.00043 0.00037 0.00080 2.08953 A71 2.10063 0.00015 0.00025 -0.00035 -0.00010 2.10052 A72 2.07052 -0.00027 -0.00067 -0.00029 -0.00096 2.06957 A73 2.07598 -0.00022 -0.00065 0.00028 -0.00037 2.07562 A74 2.13668 0.00050 0.00132 0.00000 0.00133 2.13800 A75 2.06350 -0.00023 -0.00100 0.00011 -0.00089 2.06262 A76 2.09883 0.00026 0.00135 0.00012 0.00147 2.10030 A77 2.12084 -0.00003 -0.00035 -0.00023 -0.00057 2.12027 A78 2.07882 -0.00006 0.00104 -0.00027 0.00076 2.07959 A79 2.12111 -0.00002 -0.00057 -0.00019 -0.00076 2.12035 A80 2.08324 0.00007 -0.00047 0.00047 -0.00000 2.08324 A81 2.07603 -0.00036 0.00145 -0.00083 0.00062 2.07666 A82 2.05360 0.00069 0.00021 0.00052 0.00073 2.05433 A83 2.15326 -0.00033 -0.00160 0.00031 -0.00129 2.15196 A84 3.14786 -0.00058 -0.00356 0.00406 0.00051 3.14837 A85 3.14027 0.00010 -0.00007 0.00180 0.00173 3.14201 D1 0.00147 -0.00012 -0.00029 -0.00200 -0.00229 -0.00083 D2 -3.11944 -0.00033 -0.01176 -0.00534 -0.01707 -3.13651 D3 0.00248 0.00009 0.00059 0.00184 0.00244 0.00491 D4 -3.11627 0.00000 -0.00281 0.00127 -0.00154 -3.11782 D5 1.22165 -0.00024 0.02357 -0.01873 0.00484 1.22649 D6 -0.87796 0.00011 0.02338 -0.01855 0.00482 -0.87313 D7 -2.97160 0.00079 0.02056 -0.01798 0.00258 -2.96902 D8 0.01042 -0.00004 -0.00194 0.00050 -0.00145 0.00897 D9 3.03622 0.00010 0.01746 -0.00894 0.00858 3.04480 D10 -0.01225 0.00001 0.00200 -0.00081 0.00120 -0.01105 D11 3.13970 0.00011 0.00467 0.00013 0.00479 -3.13870 D12 -3.02888 -0.00001 -0.01847 0.00996 -0.00847 -3.03735 D13 0.12308 0.00009 -0.01580 0.01089 -0.00488 0.11819 D14 -1.29945 0.00006 -0.07247 -0.00743 -0.07989 -1.37934 D15 2.85205 -0.00036 -0.07710 -0.00932 -0.08642 2.76563 D16 0.81278 0.00009 -0.07754 -0.00724 -0.08478 0.72800 D17 1.70359 0.00015 -0.04960 -0.01909 -0.06869 1.63490 D18 -0.42810 -0.00027 -0.05423 -0.02098 -0.07522 -0.50331 D19 -2.46736 0.00017 -0.05467 -0.01891 -0.07358 -2.54094 D20 -0.00573 0.00006 0.00135 -0.00004 0.00132 -0.00441 D21 3.12640 0.00001 0.00176 -0.00095 0.00081 3.12721 D22 -0.00122 -0.00005 -0.00021 -0.00043 -0.00065 -0.00187 D23 -3.13315 -0.00000 -0.00063 0.00051 -0.00013 -3.13328 D24 0.00799 0.00002 -0.00107 0.00072 -0.00035 0.00764 D25 3.13854 -0.00007 -0.00382 -0.00027 -0.00408 3.13446 D26 -0.00499 0.00011 -0.00010 0.00157 0.00146 -0.00353 D27 3.11587 0.00031 0.01139 0.00482 0.01624 3.13210 D28 0.00704 -0.00004 0.00057 -0.00010 0.00048 0.00752 D29 -3.13785 -0.00011 -0.00175 -0.00174 -0.00348 -3.14134 D30 1.28243 -0.00045 -0.07418 -0.04201 -0.11619 1.16624 D31 -2.88975 -0.00031 -0.07239 -0.04308 -0.11546 -3.00521 D32 -0.77004 -0.00093 -0.07196 -0.04374 -0.11570 -0.88574 D33 -2.90336 0.00012 -0.06679 -0.03827 -0.10506 -3.00842 D34 -0.79235 0.00026 -0.06500 -0.03933 -0.10433 -0.89668 D35 1.32736 -0.00035 -0.06458 -0.03999 -0.10457 1.22279 D36 -0.82491 -0.00008 -0.06295 -0.04005 -0.10301 -0.92792 D37 1.28610 0.00006 -0.06117 -0.04112 -0.10228 1.18382 D38 -2.87737 -0.00055 -0.06074 -0.04178 -0.10252 -2.97989 D39 -0.97444 0.00001 -0.01524 -0.01106 -0.02629 -1.00074 D40 1.16585 -0.00036 -0.01685 -0.00890 -0.02576 1.14010 D41 -3.06075 -0.00017 -0.01510 -0.01043 -0.02554 -3.08629 D42 -3.08197 0.00035 -0.01345 -0.01230 -0.02575 -3.10773 D43 -0.94168 -0.00001 -0.01507 -0.01015 -0.02522 -0.96690 D44 1.11490 0.00018 -0.01332 -0.01168 -0.02500 1.08990 D45 1.08176 -0.00013 -0.01258 -0.01125 -0.02383 1.05793 D46 -3.06112 -0.00049 -0.01420 -0.00910 -0.02330 -3.08442 D47 -1.00455 -0.00030 -0.01245 -0.01063 -0.02308 -1.02763 D48 0.03774 -0.00016 -0.01461 -0.01137 -0.02598 0.01176 D49 -3.08279 -0.00028 -0.01143 -0.01137 -0.02281 -3.10560 D50 2.12241 0.00003 -0.01876 -0.00886 -0.02762 2.09480 D51 -0.99812 -0.00009 -0.01558 -0.00885 -0.02444 -1.02256 D52 -2.05404 -0.00029 -0.01870 -0.00970 -0.02841 -2.08245 D53 1.10861 -0.00041 -0.01553 -0.00970 -0.02523 1.08339 D54 1.01983 0.00019 -0.00291 0.00520 0.00229 1.02211 D55 3.11607 0.00025 -0.00328 0.00596 0.00268 3.11876 D56 -1.07301 0.00021 -0.00265 0.00433 0.00167 -1.07134 D57 -1.11123 -0.00016 -0.00769 0.00443 -0.00326 -1.11449 D58 0.98501 -0.00011 -0.00805 0.00519 -0.00287 0.98215 D59 3.07911 -0.00015 -0.00743 0.00356 -0.00387 3.07524 D60 3.09276 -0.00003 -0.00392 0.00519 0.00127 3.09403 D61 -1.09418 0.00002 -0.00429 0.00595 0.00167 -1.09252 D62 0.99991 -0.00002 -0.00366 0.00432 0.00066 1.00057 D63 2.21529 -0.00006 0.01956 0.02313 0.04268 2.25797 D64 -0.90371 -0.00028 0.00703 0.01954 0.02656 -0.87715 D65 -1.92458 0.00037 0.02188 0.02430 0.04619 -1.87839 D66 1.23961 0.00014 0.00935 0.02071 0.03007 1.26968 D67 0.16345 0.00021 0.01844 0.02377 0.04221 0.20566 D68 -2.95554 -0.00001 0.00591 0.02018 0.02609 -2.92946 D69 -0.00585 -0.00005 -0.00078 -0.00141 -0.00219 -0.00804 D70 3.13931 0.00003 0.00172 0.00036 0.00207 3.14138 D71 3.11044 0.00005 0.00299 -0.00076 0.00222 3.11266 D72 -0.02760 0.00013 0.00548 0.00100 0.00649 -0.02111 D73 3.00845 0.00006 0.00113 -0.00147 -0.00034 3.00811 D74 -0.12952 -0.00002 -0.00107 -0.00269 -0.00376 -0.13328 D75 -0.13687 -0.00002 -0.00150 -0.00332 -0.00482 -0.14169 D76 3.00834 -0.00010 -0.00370 -0.00454 -0.00824 3.00010 D77 3.14091 -0.00006 -0.00229 -0.00063 -0.00292 3.13799 D78 -0.01139 -0.00006 -0.00259 0.00007 -0.00252 -0.01391 D79 -0.00426 0.00002 -0.00012 0.00058 0.00046 -0.00380 D80 3.12663 0.00002 -0.00042 0.00127 0.00085 3.12748 D81 3.13936 0.00010 0.00306 0.00092 0.00398 -3.13984 D82 -0.00579 0.00003 0.00171 -0.00003 0.00168 -0.00411 D83 0.00131 0.00002 0.00091 -0.00027 0.00065 0.00195 D84 3.13934 -0.00005 -0.00043 -0.00122 -0.00166 3.13768 D85 0.00419 -0.00004 -0.00076 -0.00033 -0.00109 0.00310 D86 3.14003 -0.00001 -0.00037 -0.00009 -0.00046 3.13957 D87 -3.12684 -0.00003 -0.00046 -0.00102 -0.00148 -3.12831 D88 0.00901 -0.00001 -0.00007 -0.00078 -0.00085 0.00816 D89 3.13937 0.00001 0.00066 -0.00031 0.00035 3.13972 D90 -0.00115 0.00002 0.00086 -0.00022 0.00064 -0.00051 D91 0.00351 -0.00001 0.00027 -0.00055 -0.00028 0.00322 D92 -3.13702 -0.00000 0.00047 -0.00046 0.00001 -3.13701 D93 3.14091 0.00002 0.00012 0.00062 0.00074 -3.14153 D94 0.00083 0.00003 0.00039 0.00088 0.00127 0.00210 D95 -0.00175 0.00002 -0.00008 0.00053 0.00045 -0.00130 D96 3.14135 0.00002 0.00019 0.00079 0.00098 -3.14085 D97 0.00165 -0.00004 -0.00081 -0.00028 -0.00109 0.00056 D98 -3.13636 0.00004 0.00054 0.00068 0.00122 -3.13513 D99 -3.14146 -0.00004 -0.00109 -0.00054 -0.00163 3.14010 D100 0.00372 0.00003 0.00027 0.00042 0.00069 0.00441 D101 -3.12826 0.00002 0.00396 0.00273 0.00670 -3.12157 D102 0.01194 -0.00004 0.00362 0.00165 0.00528 0.01721 D103 -0.00662 0.00012 0.00095 0.00272 0.00367 -0.00296 D104 3.13358 0.00006 0.00060 0.00164 0.00224 3.13582 D105 0.01126 -0.00007 -0.00557 -0.00315 -0.00872 0.00254 D106 3.12604 0.00004 -0.00278 -0.00302 -0.00579 3.12025 D107 -3.11004 -0.00018 -0.00248 -0.00316 -0.00564 -3.11568 D108 0.00474 -0.00007 0.00031 -0.00303 -0.00271 0.00203 D109 -3.14129 -0.00003 -0.00004 -0.00094 -0.00098 3.14091 D110 0.00266 -0.00008 -0.00087 -0.00077 -0.00163 0.00102 D111 0.00170 0.00004 0.00030 0.00015 0.00045 0.00216 D112 -3.13753 -0.00002 -0.00052 0.00032 -0.00020 -3.13774 D113 -3.13565 -0.00007 -0.00134 -0.00090 -0.00224 -3.13789 D114 0.00093 -0.00002 -0.00026 -0.00017 -0.00042 0.00050 D115 0.00358 -0.00002 -0.00051 -0.00108 -0.00158 0.00199 D116 3.14015 0.00003 0.00057 -0.00034 0.00023 3.14039 D117 -0.00548 0.00007 0.00173 0.00084 0.00257 -0.00291 D118 3.13202 0.00006 0.00176 0.00076 0.00252 3.13455 D119 3.14119 0.00002 0.00063 0.00009 0.00072 -3.14127 D120 -0.00449 0.00001 0.00066 0.00002 0.00068 -0.00381 D121 3.11647 0.00008 0.00110 0.00137 0.00247 3.11894 D122 0.00136 -0.00002 -0.00168 0.00126 -0.00042 0.00094 D123 -0.02113 0.00008 0.00107 0.00144 0.00252 -0.01861 D124 -3.13623 -0.00001 -0.00171 0.00133 -0.00038 -3.13661 Item Value Threshold Converged? Maximum Force 0.002796 0.000002 NO RMS Force 0.000413 0.000001 NO Maximum Displacement 0.787148 0.000006 NO RMS Displacement 0.109878 0.000004 NO Predicted change in Energy=-2.301370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.893390 8.123367 6.737126 2 9 0 -1.850803 10.904503 2.966097 3 9 0 2.397246 9.380340 -0.049268 4 8 0 1.165654 8.341989 4.470942 5 7 0 1.085845 11.269776 4.978324 6 7 0 2.342241 11.018113 5.430812 7 7 0 2.306317 12.906539 4.162166 8 7 0 -0.470599 7.302520 6.516664 9 7 0 3.582549 3.995122 12.067860 10 6 0 3.025396 12.030815 4.913569 11 6 0 1.090115 12.387809 4.223014 12 6 0 0.001281 10.339597 5.203941 13 6 0 0.030854 9.139732 4.218969 14 6 0 -1.275653 8.296505 4.398461 15 6 0 -1.270727 7.074566 3.481512 16 6 0 -1.424552 7.876889 5.831397 17 6 0 -2.150899 7.404241 8.101984 18 6 0 -0.859882 7.029843 7.811169 19 6 0 2.820229 4.514114 11.348500 20 6 0 0.081030 6.385792 8.728890 21 6 0 -0.219921 6.236177 10.092875 22 6 0 0.671355 5.622897 10.954669 23 6 0 1.898697 5.143764 10.465898 24 6 0 2.212881 5.289762 9.105628 25 6 0 1.311252 5.903553 8.252862 26 6 0 0.148649 9.637238 2.787448 27 6 0 1.234664 9.269344 1.991090 28 6 0 1.337366 9.752282 0.695112 29 6 0 0.392936 10.603001 0.139765 30 6 0 -0.692109 10.980443 0.923120 31 6 0 -0.791794 10.495010 2.216757 32 1 0 4.085450 12.142410 5.096522 33 1 0 0.192439 12.776530 3.761658 34 1 0 1.005118 7.901809 5.324621 35 1 0 -2.124773 8.935668 4.139045 36 1 0 -2.701375 7.282010 9.023663 37 1 0 -1.157898 6.611728 10.488723 38 1 0 0.429227 5.514513 12.006355 39 1 0 3.159899 4.919523 8.727351 40 1 0 1.550573 6.011400 7.200630 41 1 0 1.994319 8.609538 2.390860 42 1 0 0.508635 10.960403 -0.876905 43 1 0 -1.457996 11.647884 0.545492 44 1 0 -0.935945 10.891560 5.114427 45 1 0 0.082983 9.968193 6.227844 46 1 0 -0.402298 6.445622 3.691138 47 1 0 -2.173888 6.478851 3.628535 48 1 0 -1.230056 7.379721 2.432646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800247 0.000000 3 F 8.696319 5.427837 0.000000 4 O 4.653948 4.234389 4.798676 0.000000 5 N 5.369133 3.578601 5.528690 2.972497 0.000000 6 N 6.123549 4.865115 5.719843 3.076905 1.358900 7 N 7.519715 4.766589 5.493498 4.715036 2.198786 8 N 2.567549 5.242687 7.460116 2.818297 4.530798 9 N 9.348632 12.653180 13.312787 9.080187 10.460193 10 C 7.322947 5.370153 5.661214 4.154756 2.084522 11 C 6.354096 3.525484 5.385709 4.054113 1.349262 12 C 3.954928 2.959270 5.852950 2.425590 1.446518 13 C 3.990654 2.867881 4.886262 1.409842 2.495338 14 C 2.848931 3.030531 5.869172 2.442807 3.840996 15 C 3.785769 3.907757 5.589010 2.919125 5.039213 16 C 1.743153 4.190237 7.172776 2.962486 4.305985 17 C 1.712096 6.222478 9.541148 5.006332 5.930946 18 C 2.546472 6.282487 8.827241 4.120878 5.457829 19 C 8.181499 11.529107 12.400330 8.043075 9.445962 20 C 3.979129 7.573673 9.559719 4.809703 6.239367 21 C 4.687214 8.674331 10.936105 6.161201 7.293886 22 C 6.061966 9.903229 11.755157 7.048157 8.232603 23 C 6.763570 10.173096 11.347504 6.834142 8.264516 24 C 6.301835 9.259195 10.028905 5.647397 7.352919 25 C 4.990396 7.934607 9.066024 4.502232 6.290449 26 C 5.210159 2.373960 3.628932 2.355020 2.888504 27 C 6.393665 3.625533 2.350953 2.648474 3.598255 28 C 7.553715 4.080369 1.347512 4.034267 4.551039 29 C 7.776483 3.621245 2.355396 4.946550 4.933190 30 C 6.841870 2.349914 3.612476 4.795807 4.437287 31 C 5.520429 1.360402 4.067842 3.680822 3.428125 32 H 8.218789 6.427303 6.079327 4.833193 3.126194 33 H 6.326743 2.883096 5.560435 4.595148 2.132782 34 H 4.152424 4.768133 5.744803 0.973806 3.386686 35 H 2.828539 2.308068 6.179673 3.359989 4.057156 36 H 2.443973 7.109152 10.616826 6.066691 6.827158 37 H 4.401303 8.688955 11.460956 6.678801 7.556209 38 H 6.753568 10.769252 12.812328 8.082041 9.107547 39 H 7.132175 9.701504 9.874694 5.814405 7.660458 40 H 4.942070 7.310478 8.039131 3.609848 5.727577 41 H 6.558665 4.514723 2.590504 2.254996 3.820622 42 H 8.808860 4.509849 2.597775 5.990595 5.891739 43 H 7.267662 2.562468 4.512027 5.763822 5.124851 44 H 3.758675 2.335049 6.329114 3.366170 2.061361 45 H 3.538580 3.905791 6.715916 2.627436 2.064256 46 H 4.277665 4.743993 5.517304 2.581236 5.209978 47 H 3.589632 4.486603 6.545238 3.915799 5.949853 48 H 4.674210 3.618561 4.829047 3.289383 5.193881 6 7 8 9 10 6 N 0.000000 7 N 2.275282 0.000000 8 N 4.785058 6.682810 0.000000 9 N 9.742237 11.980907 7.627757 0.000000 10 C 1.326577 1.359623 6.094971 10.773425 0.000000 11 C 2.214196 1.323605 5.792825 11.755468 2.085575 12 C 2.447846 3.603842 3.342118 10.009557 3.477040 13 C 3.215492 4.401112 2.984326 10.034273 4.219966 14 C 4.643496 5.842838 2.474450 10.046080 5.719216 15 C 5.692528 6.875351 3.147112 10.332601 6.713559 16 C 4.921025 6.480979 1.307484 8.890031 6.156261 17 C 6.354804 8.103346 2.312357 7.760328 7.639713 18 C 5.641452 7.607601 1.378998 6.860331 6.964280 19 C 8.806220 11.060755 6.476990 1.169600 9.897031 20 C 6.119542 8.266016 2.457363 5.396726 7.422416 21 C 7.153071 9.276256 3.740216 4.835460 8.422300 22 C 7.900204 10.092703 4.880685 3.516233 9.115801 23 C 7.749632 10.008190 5.086280 2.592493 8.917920 24 C 6.806982 9.080850 4.237334 3.510969 7.979683 25 C 5.931747 8.171032 2.854205 4.832712 7.185577 26 C 3.702166 4.151350 4.443132 11.390838 4.304100 27 C 4.014549 4.369348 5.220837 11.613409 4.401514 28 C 5.003894 4.786300 6.569668 12.943151 5.082966 29 C 5.653961 5.014680 7.232129 14.004183 5.635397 30 C 5.433966 4.815789 6.698053 13.830136 5.553991 31 C 4.519509 4.381595 5.365105 12.586805 4.919597 32 H 2.101088 2.149937 6.796979 10.734560 1.081498 33 H 3.240333 2.155409 6.163965 12.553843 3.147799 34 H 3.392716 5.300165 1.989436 8.208327 4.615104 35 H 5.095042 5.950034 3.325137 10.947540 6.058388 36 H 7.232227 8.963619 3.355864 7.717413 8.499408 37 H 7.566351 9.573440 4.089845 5.640225 8.828862 38 H 8.785613 10.940604 5.843233 3.500824 9.975465 39 H 6.980583 9.239153 4.873021 3.491726 8.070533 40 H 5.369001 7.572738 2.493981 5.646613 6.605991 41 H 3.894045 4.658227 4.980600 10.837880 4.374050 42 H 6.569074 5.693096 8.306856 15.017691 6.403862 43 H 6.221316 5.369786 7.450640 14.721985 6.271167 44 H 3.295849 3.934362 3.881240 10.785540 4.126799 45 H 2.615692 4.224230 2.737824 9.057060 3.826164 46 H 5.609513 7.021532 2.953394 9.594449 6.666169 47 H 6.651957 7.853164 3.452667 10.513215 7.714155 48 H 5.915082 6.785491 4.154748 11.289554 6.774698 11 12 13 14 15 11 C 0.000000 12 C 2.518521 0.000000 13 C 3.416439 1.552649 0.000000 14 C 4.729313 2.540390 1.565315 0.000000 15 C 5.861225 3.904510 2.550073 1.527729 0.000000 16 C 5.409144 2.914040 2.512549 1.500518 2.487840 17 C 7.098347 4.652617 4.780144 3.908744 4.715098 18 C 6.736849 4.300432 4.260157 3.663861 4.349336 19 C 10.759225 8.924031 8.944672 8.909870 9.229374 20 C 7.572673 5.297566 5.284514 4.923823 5.462292 21 C 8.603141 6.386601 6.557155 6.147022 6.746645 22 C 9.552726 7.467740 7.625485 7.343221 7.856660 23 C 9.597062 7.634466 7.647269 7.538572 7.909165 24 C 8.688083 6.753900 6.592643 6.585423 6.852133 25 C 7.637679 5.539895 5.327717 5.222520 5.550106 26 C 3.242352 2.520806 1.520079 2.534080 3.010588 27 C 3.837604 3.604037 2.535627 3.611584 3.649027 28 C 4.410582 4.739156 3.807856 4.760457 4.662225 29 C 4.510490 5.086123 4.348812 5.122558 5.136624 30 C 4.005784 4.383709 3.843633 4.429677 4.704896 31 C 3.339062 3.094574 2.553896 3.134864 3.678100 32 H 3.129739 4.465659 5.121125 6.634734 7.548506 33 H 1.081562 2.838197 3.668998 4.757251 5.893364 34 H 4.620060 2.639141 1.924606 2.493086 3.043166 35 H 4.718032 2.761363 2.166739 1.093997 2.150685 36 H 7.968112 5.589586 5.831062 4.945137 5.727584 37 H 8.813387 6.570360 6.863946 6.320098 7.023386 38 H 10.404776 8.350893 8.599086 8.278052 8.831566 39 H 8.963725 7.195033 6.922904 7.058146 7.196769 40 H 7.052433 5.012022 4.581082 4.589272 4.787682 41 H 4.295312 3.857295 2.734645 3.849827 3.769110 42 H 5.327737 6.133473 5.432408 6.173291 6.104233 43 H 4.534813 5.053934 4.690623 5.109830 5.437879 44 H 2.671759 1.091360 2.192132 2.713359 4.165085 45 H 3.299727 1.092243 2.173624 2.826141 4.212832 46 H 6.149778 4.196962 2.779290 2.165369 1.092557 47 H 6.776644 4.703045 3.505680 2.168751 1.091875 48 H 5.802547 4.237585 2.806864 2.169562 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430338 0.000000 18 C 2.226170 1.375308 0.000000 19 C 7.730773 6.603394 5.690766 0.000000 20 C 3.589654 2.532145 1.463670 4.227144 0.000000 21 C 4.722633 3.009434 2.499128 3.712762 1.404782 22 C 5.976723 4.390457 3.769055 2.449931 2.425816 23 C 6.323967 5.205485 4.267861 1.422908 2.804236 24 C 5.535768 4.951857 3.761034 2.449689 2.426520 25 C 4.152369 3.776416 2.485446 3.713560 1.404493 26 C 3.852196 6.206326 5.749209 10.328376 6.773271 27 C 4.874250 7.230745 6.578434 10.615430 7.419143 28 C 6.125906 8.517221 7.929555 11.963778 8.800752 29 C 6.567314 8.949865 8.554966 12.984684 9.573672 30 C 5.853179 8.151894 7.942330 12.760818 9.090578 31 C 4.507833 6.784977 6.580992 11.498111 7.749540 32 H 7.006770 8.388986 7.613406 9.943788 7.897349 33 H 5.559223 7.293227 7.108469 11.520980 8.094896 34 H 2.482084 4.233410 3.228230 7.145504 3.839439 35 H 2.115509 4.248628 4.326270 9.796909 5.695096 36 H 3.489229 1.080489 2.219195 6.599562 2.938005 37 H 4.833469 2.703821 2.726340 4.578722 2.164025 38 H 6.866398 5.047002 4.643018 2.674034 3.409127 39 H 6.176549 5.896565 4.631574 2.673977 3.410187 40 H 3.769113 4.056272 2.687057 4.588978 2.152975 41 H 4.905379 7.159086 6.326266 9.884025 6.984007 42 H 7.631945 10.016978 9.633523 14.012803 10.648061 43 H 6.493252 8.694205 8.629838 13.634474 9.850189 44 H 3.137040 4.750053 4.710739 9.677000 5.865196 45 H 2.608329 3.882844 3.468402 7.966217 4.369077 46 H 2.770242 4.840674 4.186329 8.529397 5.061239 47 H 2.714520 4.568219 4.418668 9.402088 5.577359 48 H 3.440423 5.743687 5.402587 10.203380 6.507652 21 22 23 24 25 21 C 0.000000 22 C 1.383175 0.000000 23 C 2.412686 1.405288 0.000000 24 C 2.790856 2.430275 1.403695 0.000000 25 C 2.416770 2.790699 2.412447 1.384516 0.000000 26 C 8.066742 9.115462 9.067115 7.942355 6.720327 27 C 8.772391 9.693278 9.449006 8.210398 7.109445 28 C 10.154117 11.079437 10.817662 9.561245 8.481332 29 C 10.886190 11.909706 11.777079 10.579669 9.420746 30 C 10.335155 11.454009 11.482322 10.381534 9.138566 31 C 8.972064 10.110856 10.194258 9.142167 7.870124 32 H 8.853437 9.406274 9.088077 8.157097 7.522100 33 H 9.112111 10.155946 10.301324 9.417638 8.286162 34 H 5.197239 6.082950 5.902374 4.751578 3.558278 35 H 6.809098 8.077470 8.402138 7.534907 6.158205 36 H 2.897343 4.225724 5.273784 5.303364 4.312244 37 H 1.085143 2.130976 3.390901 3.875912 3.405479 38 H 2.145599 1.084627 2.160973 3.412645 3.875310 39 H 3.875747 3.412995 2.159504 1.084903 2.147312 40 H 3.398566 3.875148 3.396463 2.142062 1.084480 41 H 8.358034 9.165648 8.787888 7.493784 6.492458 42 H 11.966001 12.980817 12.822821 11.606532 10.467501 43 H 11.044090 12.214155 12.328237 11.277278 10.003481 44 H 6.853483 8.028117 8.349287 7.564716 6.307129 45 H 5.381278 6.447531 6.673308 5.891165 4.704321 46 H 6.407759 7.388403 7.272331 6.123062 4.903002 47 H 6.757556 7.905713 8.069568 7.117318 5.819069 48 H 7.810709 8.906552 8.906275 7.794256 6.520141 26 27 28 29 30 26 C 0.000000 27 C 1.396052 0.000000 28 C 2.409182 1.386845 0.000000 29 C 2.828886 2.431985 1.387112 0.000000 30 C 2.446793 2.789422 2.383093 1.390478 0.000000 31 C 1.394953 2.379016 2.720362 2.393562 1.385309 32 H 5.206353 5.101489 5.712888 6.369762 6.449226 33 H 3.287272 4.064664 4.456527 4.228774 3.473565 34 H 3.191003 3.610439 4.996699 5.878259 5.633097 35 H 2.736322 4.001358 4.951156 5.011297 4.071339 36 H 7.249835 8.300541 9.580107 9.976341 9.128765 37 H 8.376778 9.219384 10.583206 11.199834 10.526319 38 H 10.102664 10.726277 12.113118 12.911622 12.408541 39 H 8.161306 8.246495 9.549559 10.663238 10.605600 40 H 5.881179 6.152504 7.507425 8.501690 8.314334 41 H 2.149406 1.082698 2.147793 3.406721 3.871995 42 H 3.912523 3.407667 2.148857 1.083855 2.163857 43 H 3.413265 3.872677 3.380790 2.163873 1.083819 44 H 2.857358 4.135016 5.098651 5.157174 4.199334 45 H 3.456901 4.445767 5.677255 6.128928 5.455779 46 H 3.362530 3.680110 4.789217 5.525254 5.320762 47 H 4.009615 4.699607 5.625765 5.980695 5.457039 48 H 2.668912 3.136956 3.903810 4.275621 3.941225 31 32 33 34 35 31 C 0.000000 32 H 5.898684 0.000000 33 H 2.925879 4.164073 0.000000 34 H 4.428589 5.246253 5.183262 0.000000 35 H 2.811329 7.054560 4.501568 3.502952 0.000000 36 H 7.765555 9.225341 8.139571 5.273059 5.189080 37 H 9.145454 9.335790 9.223969 5.745511 6.830370 38 H 11.051356 10.249038 10.989449 7.118736 8.951077 39 H 9.438738 8.136932 9.756869 5.011555 8.069061 40 H 7.101298 6.960040 7.709607 2.718562 5.606498 41 H 3.368641 4.916769 4.742328 3.175902 4.486583 42 H 3.387986 7.062051 4.991449 6.932562 6.016157 43 H 2.136837 7.189313 3.787017 6.552869 4.551300 44 H 2.928228 5.174877 2.579990 3.570787 2.488010 45 H 4.139033 4.693278 3.739093 2.436409 3.209887 46 H 4.327013 7.387041 6.359173 2.601839 3.060697 47 H 4.475806 8.567975 6.728893 3.873964 2.509778 48 H 3.153364 7.618008 5.737187 3.692167 2.476547 36 37 38 39 40 36 H 0.000000 37 H 2.231143 0.000000 38 H 4.671313 2.454802 0.000000 39 H 6.326426 4.960782 4.308416 0.000000 40 H 4.797599 4.302065 4.959768 2.472449 0.000000 41 H 8.234436 8.916451 10.221861 7.424683 5.484626 42 H 11.038840 12.282744 13.987223 11.651746 9.530207 43 H 9.616977 11.149923 13.135115 11.555892 9.225633 44 H 5.606044 6.873812 8.847316 8.092860 5.860971 45 H 4.773346 5.564237 7.303858 6.419036 4.330860 46 H 5.866952 6.841469 8.408403 6.354658 4.039653 47 H 5.480028 6.936286 8.825759 7.541798 5.181697 48 H 6.753949 8.092922 9.893843 8.059007 5.686640 41 42 43 44 45 41 H 0.000000 42 H 4.290933 0.000000 43 H 4.955341 2.522594 0.000000 44 H 4.605636 6.163408 4.660443 0.000000 45 H 4.496843 7.186315 6.122508 1.769327 0.000000 46 H 3.480952 6.486914 6.170341 4.698605 4.367938 47 H 4.842067 6.897770 6.061070 4.817923 4.901569 48 H 3.451201 5.176626 4.672315 4.428482 4.777843 46 47 48 46 H 0.000000 47 H 1.773007 0.000000 48 H 1.772434 1.769897 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405333 0.0702168 0.0648003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1375343553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.027076 -0.006385 0.000422 Rot= 0.999999 -0.000166 -0.000279 -0.001004 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3347 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2862 1469. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28989035 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000175064 -0.000104649 -0.000330805 2 9 0.000212942 0.000214525 -0.000302250 3 9 0.000311389 -0.000132143 -0.000274789 4 8 0.000265133 0.000655691 -0.000560336 5 7 0.000509035 0.000001273 0.000182471 6 7 0.000223190 -0.000388440 0.000278851 7 7 -0.000053728 0.000379004 -0.000237897 8 7 -0.000520679 0.000075135 0.000160078 9 7 -0.000477731 0.000256413 -0.000074561 10 6 -0.001114004 0.000022618 -0.000182847 11 6 0.000310924 -0.000502017 0.000112913 12 6 0.000305956 -0.000727566 -0.000551921 13 6 -0.000629135 0.000317676 -0.000163393 14 6 0.000651247 0.000489604 0.000338239 15 6 0.000017612 -0.000033547 0.000207126 16 6 -0.000390495 -0.000004985 -0.000119914 17 6 0.000023478 -0.000048727 -0.000258371 18 6 0.000386207 -0.000292212 0.000332702 19 6 0.001030766 -0.000534210 0.000135437 20 6 0.000250841 -0.000094459 -0.000015000 21 6 0.000196052 -0.000028377 -0.000545717 22 6 0.000456144 -0.000106787 -0.000508482 23 6 -0.000511145 0.000166495 0.000300265 24 6 -0.000222164 0.000006303 0.000398296 25 6 -0.000645024 0.000304061 0.000191695 26 6 0.000197505 -0.000283873 0.000127225 27 6 0.000252489 -0.000050182 0.000165496 28 6 -0.000824787 0.000358133 0.000601003 29 6 0.000578816 -0.000224514 -0.000337488 30 6 -0.000048454 -0.000142652 0.000223926 31 6 -0.000532932 0.000301119 0.000266759 32 1 -0.000045278 0.000015452 -0.000013691 33 1 -0.000113171 0.000304672 -0.000120805 34 1 -0.000061875 -0.000503060 0.000377728 35 1 -0.000075243 0.000156008 -0.000003345 36 1 0.000040070 0.000077893 -0.000016648 37 1 -0.000120483 0.000089463 0.000030877 38 1 0.000133989 -0.000057722 0.000019641 39 1 -0.000051543 -0.000012602 0.000125723 40 1 -0.000016831 0.000022515 -0.000028536 41 1 -0.000005742 0.000022621 0.000022956 42 1 -0.000052796 0.000012001 0.000060995 43 1 -0.000053664 0.000028000 -0.000030636 44 1 -0.000144617 0.000198591 -0.000194716 45 1 0.000336768 -0.000037602 0.000144342 46 1 -0.000003237 0.000009280 -0.000019324 47 1 -0.000163458 -0.000168938 0.000013095 48 1 0.000012596 -0.000005282 0.000073635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114004 RMS 0.000311157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936625 RMS 0.000236790 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 6 7 8 9 10 11 12 DE= -7.90D-05 DEPred=-2.30D-04 R= 3.43D-01 Trust test= 3.43D-01 RLast= 4.01D-01 DXMaxT set to 2.50D-01 ITU= 0 -1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00366 0.00438 0.00551 0.00807 Eigenvalues --- 0.00960 0.01209 0.01291 0.01483 0.01608 Eigenvalues --- 0.01697 0.01813 0.01844 0.01984 0.02050 Eigenvalues --- 0.02068 0.02085 0.02125 0.02133 0.02157 Eigenvalues --- 0.02173 0.02174 0.02197 0.02202 0.02209 Eigenvalues --- 0.02218 0.02230 0.02237 0.02244 0.02256 Eigenvalues --- 0.02260 0.02294 0.02430 0.02483 0.02525 Eigenvalues --- 0.02639 0.02872 0.04327 0.04505 0.05012 Eigenvalues --- 0.05323 0.05466 0.05625 0.05647 0.05923 Eigenvalues --- 0.06293 0.07135 0.08135 0.09672 0.12716 Eigenvalues --- 0.15747 0.15873 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16018 0.16166 0.16194 0.17813 Eigenvalues --- 0.18642 0.19277 0.20079 0.21234 0.22066 Eigenvalues --- 0.22419 0.22947 0.23337 0.23507 0.23823 Eigenvalues --- 0.23896 0.24559 0.24681 0.24908 0.24988 Eigenvalues --- 0.24993 0.25024 0.25385 0.25924 0.26496 Eigenvalues --- 0.27852 0.28802 0.29496 0.29824 0.30067 Eigenvalues --- 0.31045 0.33465 0.34250 0.34394 0.34471 Eigenvalues --- 0.34550 0.34653 0.34807 0.35259 0.35268 Eigenvalues --- 0.35396 0.35440 0.35485 0.35530 0.35638 Eigenvalues --- 0.35716 0.35895 0.35978 0.36404 0.37785 Eigenvalues --- 0.38906 0.40297 0.41431 0.41913 0.42289 Eigenvalues --- 0.43076 0.43587 0.44702 0.45162 0.46398 Eigenvalues --- 0.46682 0.46700 0.46948 0.47158 0.47455 Eigenvalues --- 0.47704 0.48061 0.49257 0.50806 0.51996 Eigenvalues --- 0.52966 0.53516 0.54901 0.58419 0.62459 Eigenvalues --- 0.63556 0.81766 1.22253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.68545035D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40977 0.23363 -0.13370 1.00715 -0.64530 RFO-DIIS coefs: -0.06963 0.03435 0.02499 0.13130 0.00743 Iteration 1 RMS(Cart)= 0.01664420 RMS(Int)= 0.00004622 Iteration 2 RMS(Cart)= 0.00008937 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29408 -0.00042 -0.00145 -0.00035 -0.00180 3.29228 R2 3.23539 0.00010 0.00014 0.00024 0.00039 3.23578 R3 2.57079 -0.00027 -0.00044 0.00013 -0.00031 2.57048 R4 2.54643 0.00043 0.00047 -0.00004 0.00043 2.54686 R5 2.66422 0.00005 0.00050 -0.00008 0.00043 2.66464 R6 1.84023 0.00057 0.00060 0.00016 0.00076 1.84099 R7 2.56795 -0.00032 -0.00006 -0.00023 -0.00030 2.56765 R8 2.54974 0.00003 -0.00031 0.00028 -0.00004 2.54969 R9 2.73352 -0.00032 -0.00009 -0.00036 -0.00045 2.73307 R10 2.50687 0.00003 0.00012 -0.00004 0.00009 2.50696 R11 2.56931 -0.00009 -0.00022 -0.00017 -0.00038 2.56894 R12 2.50125 -0.00052 0.00007 -0.00046 -0.00039 2.50086 R13 2.47079 0.00002 0.00018 -0.00010 0.00008 2.47087 R14 2.60593 0.00000 -0.00003 -0.00012 -0.00015 2.60578 R15 2.21022 -0.00047 -0.00018 -0.00019 -0.00037 2.20985 R16 2.04374 -0.00004 0.00004 -0.00005 -0.00001 2.04373 R17 2.04386 0.00025 0.00013 0.00024 0.00037 2.04422 R18 2.93408 -0.00094 -0.00182 -0.00077 -0.00259 2.93149 R19 2.06237 0.00024 0.00024 0.00046 0.00070 2.06307 R20 2.06404 0.00017 0.00013 0.00033 0.00045 2.06449 R21 2.95802 -0.00016 -0.00098 -0.00055 -0.00153 2.95649 R22 2.87253 -0.00045 0.00017 -0.00047 -0.00030 2.87224 R23 2.88699 -0.00001 0.00047 -0.00002 0.00045 2.88744 R24 2.83557 -0.00009 0.00010 -0.00047 -0.00037 2.83520 R25 2.06736 0.00015 0.00006 0.00029 0.00035 2.06770 R26 2.06463 -0.00001 0.00011 -0.00005 0.00006 2.06470 R27 2.06334 0.00023 0.00003 0.00029 0.00031 2.06366 R28 2.06568 -0.00007 -0.00001 -0.00010 -0.00010 2.06558 R29 2.59896 0.00001 0.00005 0.00007 0.00012 2.59908 R30 2.04183 -0.00004 0.00004 -0.00005 -0.00001 2.04182 R31 2.76594 0.00001 -0.00022 0.00006 -0.00017 2.76577 R32 2.68891 0.00052 0.00027 0.00059 0.00087 2.68977 R33 2.65465 -0.00040 -0.00013 -0.00041 -0.00054 2.65411 R34 2.65411 -0.00066 -0.00021 -0.00066 -0.00087 2.65324 R35 2.61382 0.00029 -0.00009 0.00026 0.00017 2.61399 R36 2.05062 0.00015 0.00011 0.00021 0.00033 2.05095 R37 2.65561 -0.00057 -0.00014 -0.00056 -0.00070 2.65491 R38 2.04965 -0.00000 0.00009 0.00001 0.00011 2.04975 R39 2.65260 -0.00035 -0.00011 -0.00035 -0.00046 2.65214 R40 2.61636 0.00031 -0.00003 0.00028 0.00025 2.61660 R41 2.05017 -0.00009 0.00007 -0.00009 -0.00002 2.05015 R42 2.04937 0.00003 0.00006 0.00003 0.00009 2.04946 R43 2.63816 -0.00017 -0.00008 -0.00018 -0.00026 2.63789 R44 2.63608 0.00045 0.00041 0.00017 0.00058 2.63666 R45 2.62076 -0.00026 -0.00007 -0.00013 -0.00021 2.62055 R46 2.04600 -0.00001 -0.00018 -0.00005 -0.00023 2.04577 R47 2.62126 -0.00036 -0.00035 -0.00020 -0.00055 2.62071 R48 2.62762 0.00025 0.00018 0.00025 0.00043 2.62805 R49 2.04819 -0.00006 -0.00010 -0.00005 -0.00015 2.04804 R50 2.61785 -0.00001 -0.00004 -0.00005 -0.00010 2.61776 R51 2.04812 0.00006 0.00008 0.00009 0.00017 2.04829 A1 1.56019 -0.00000 0.00031 -0.00027 0.00004 1.56023 A2 1.85433 0.00027 0.00058 0.00126 0.00183 1.85617 A3 1.91445 0.00032 -0.00001 0.00041 0.00044 1.91489 A4 2.12022 0.00053 0.00188 -0.00035 0.00161 2.12183 A5 2.24277 -0.00086 -0.00097 -0.00009 -0.00098 2.24178 A6 1.77718 -0.00072 0.00001 -0.00101 -0.00102 1.77616 A7 1.78046 -0.00050 -0.00001 -0.00070 -0.00070 1.77976 A8 1.95293 0.00032 0.00012 0.00037 0.00048 1.95341 A9 2.02064 0.00072 -0.00006 0.00115 0.00109 2.02173 A10 2.11481 -0.00034 -0.00019 -0.00055 -0.00074 2.11407 A11 2.14769 -0.00038 0.00025 -0.00059 -0.00034 2.14735 A12 1.93198 0.00017 0.00008 0.00013 0.00019 1.93217 A13 2.13409 0.00014 0.00095 0.00071 0.00168 2.13577 A14 2.21701 -0.00031 -0.00106 -0.00085 -0.00189 2.21512 A15 1.96461 0.00018 0.00003 0.00098 0.00102 1.96562 A16 1.88164 -0.00030 -0.00076 -0.00048 -0.00124 1.88040 A17 1.88472 0.00002 -0.00050 -0.00058 -0.00109 1.88363 A18 1.93389 -0.00008 0.00076 -0.00084 -0.00008 1.93381 A19 1.90762 0.00003 -0.00075 0.00022 -0.00052 1.90709 A20 1.88925 0.00016 0.00125 0.00070 0.00194 1.89119 A21 1.91689 0.00009 -0.00187 0.00013 -0.00173 1.91516 A22 1.92466 0.00023 0.00181 0.00016 0.00197 1.92662 A23 1.86620 -0.00035 -0.00062 0.00032 -0.00029 1.86591 A24 1.90462 -0.00015 0.00025 -0.00042 -0.00016 1.90445 A25 1.92407 -0.00005 0.00043 -0.00018 0.00026 1.92433 A26 1.92727 0.00023 -0.00004 0.00001 -0.00004 1.92724 A27 1.93837 -0.00003 0.00014 0.00040 0.00054 1.93891 A28 1.92088 0.00077 0.00232 0.00035 0.00267 1.92354 A29 1.88169 -0.00027 -0.00064 -0.00032 -0.00096 1.88073 A30 1.92817 -0.00061 -0.00193 -0.00111 -0.00302 1.92515 A31 1.90443 0.00023 -0.00015 0.00050 0.00036 1.90479 A32 1.88895 -0.00009 0.00026 0.00020 0.00046 1.88940 A33 1.92606 -0.00000 -0.00056 -0.00007 -0.00062 1.92544 A34 1.93146 0.00008 0.00007 0.00036 0.00043 1.93189 A35 1.93130 -0.00004 0.00071 -0.00014 0.00057 1.93187 A36 1.89396 -0.00003 -0.00028 -0.00004 -0.00033 1.89364 A37 1.89149 -0.00000 -0.00016 -0.00020 -0.00036 1.89114 A38 1.88839 -0.00001 0.00020 0.00008 0.00029 1.88868 A39 1.98732 -0.00008 0.00002 0.00011 0.00014 1.98746 A40 2.14155 -0.00025 0.00180 -0.00012 0.00170 2.14325 A41 2.15430 0.00033 -0.00188 0.00002 -0.00183 2.15247 A42 1.93143 0.00018 -0.00023 0.00041 0.00018 1.93161 A43 2.10202 -0.00010 -0.00027 -0.00015 -0.00041 2.10160 A44 2.24955 -0.00008 0.00051 -0.00026 0.00025 2.24980 A45 1.99288 -0.00042 -0.00023 -0.00061 -0.00084 1.99204 A46 2.08762 0.00026 -0.00001 0.00027 0.00027 2.08789 A47 2.20266 0.00016 0.00023 0.00033 0.00057 2.20323 A48 2.11523 0.00013 0.00001 0.00035 0.00036 2.11559 A49 2.09630 0.00012 0.00003 0.00012 0.00015 2.09645 A50 2.07165 -0.00025 -0.00004 -0.00047 -0.00051 2.07114 A51 2.11080 0.00011 -0.00002 0.00024 0.00022 2.11102 A52 2.09730 -0.00009 0.00025 -0.00029 -0.00005 2.09726 A53 2.07504 -0.00002 -0.00022 0.00005 -0.00018 2.07486 A54 2.09122 0.00023 0.00021 0.00043 0.00064 2.09186 A55 2.09971 0.00003 -0.00008 0.00029 0.00021 2.09992 A56 2.09225 -0.00026 -0.00013 -0.00073 -0.00086 2.09139 A57 2.09528 0.00036 0.00034 0.00042 0.00076 2.09604 A58 2.09689 0.00008 -0.00002 0.00046 0.00044 2.09733 A59 2.09102 -0.00044 -0.00032 -0.00088 -0.00120 2.08981 A60 2.09119 0.00027 0.00022 0.00061 0.00083 2.09203 A61 2.09182 -0.00024 -0.00007 -0.00068 -0.00076 2.09107 A62 2.10017 -0.00002 -0.00015 0.00007 -0.00007 2.10009 A63 2.11049 0.00008 -0.00005 0.00007 0.00002 2.11051 A64 2.08060 -0.00007 0.00033 -0.00035 -0.00001 2.08058 A65 2.09208 -0.00001 -0.00028 0.00028 -0.00000 2.09207 A66 2.10742 -0.00088 -0.00084 -0.00015 -0.00100 2.10642 A67 2.13446 0.00076 0.00079 -0.00021 0.00058 2.13504 A68 2.04107 0.00012 0.00006 0.00036 0.00041 2.04148 A69 2.09313 -0.00004 -0.00009 -0.00025 -0.00033 2.09279 A70 2.08953 -0.00000 0.00000 0.00004 0.00004 2.08957 A71 2.10052 0.00004 0.00008 0.00021 0.00030 2.10082 A72 2.06957 -0.00008 -0.00015 0.00000 -0.00015 2.06941 A73 2.07562 -0.00016 -0.00022 -0.00022 -0.00044 2.07518 A74 2.13800 0.00024 0.00037 0.00022 0.00059 2.13859 A75 2.06262 -0.00011 -0.00037 -0.00007 -0.00044 2.06217 A76 2.10030 0.00011 0.00045 0.00003 0.00048 2.10077 A77 2.12027 0.00000 -0.00008 0.00005 -0.00003 2.12024 A78 2.07959 0.00012 0.00038 0.00006 0.00044 2.08003 A79 2.12035 -0.00006 -0.00017 0.00005 -0.00012 2.12022 A80 2.08324 -0.00005 -0.00022 -0.00011 -0.00032 2.08292 A81 2.07666 0.00052 0.00060 0.00019 0.00079 2.07745 A82 2.05433 -0.00020 -0.00026 0.00016 -0.00010 2.05423 A83 2.15196 -0.00032 -0.00036 -0.00032 -0.00068 2.15129 A84 3.14837 -0.00062 -0.00475 -0.00094 -0.00569 3.14268 A85 3.14201 -0.00002 0.00015 -0.00403 -0.00388 3.13813 D1 -0.00083 0.00003 0.00046 0.00093 0.00139 0.00056 D2 -3.13651 -0.00010 -0.00019 -0.00092 -0.00113 -3.13764 D3 0.00491 -0.00003 -0.00004 -0.00094 -0.00098 0.00393 D4 -3.11782 -0.00004 -0.00122 -0.00077 -0.00199 -3.11981 D5 1.22649 0.00021 0.01928 0.00016 0.01944 1.24593 D6 -0.87313 0.00020 0.01901 0.00050 0.01951 -0.85363 D7 -2.96902 -0.00000 0.01841 0.00021 0.01862 -2.95040 D8 0.00897 0.00005 -0.00090 0.00156 0.00065 0.00962 D9 3.04480 -0.00002 0.00960 0.00128 0.01089 3.05569 D10 -0.01105 -0.00005 0.00101 -0.00134 -0.00033 -0.01139 D11 -3.13870 0.00005 0.00238 -0.00085 0.00153 -3.13717 D12 -3.03735 -0.00009 -0.01068 -0.00102 -0.01169 -3.04904 D13 0.11819 0.00001 -0.00930 -0.00053 -0.00983 0.10836 D14 -1.37934 -0.00014 -0.01071 0.00018 -0.01052 -1.38986 D15 2.76563 0.00006 -0.01116 0.00094 -0.01022 2.75542 D16 0.72800 0.00002 -0.01194 0.00067 -0.01128 0.71673 D17 1.63490 -0.00012 0.00207 -0.00013 0.00194 1.63684 D18 -0.50331 0.00008 0.00162 0.00063 0.00224 -0.50107 D19 -2.54094 0.00004 0.00084 0.00036 0.00118 -2.53976 D20 -0.00441 -0.00005 0.00055 -0.00136 -0.00080 -0.00521 D21 3.12721 -0.00002 0.00087 -0.00026 0.00061 3.12782 D22 -0.00187 0.00002 0.00002 0.00060 0.00062 -0.00125 D23 -3.13328 -0.00001 -0.00030 -0.00052 -0.00082 -3.13410 D24 0.00764 0.00002 -0.00061 0.00046 -0.00015 0.00749 D25 3.13446 -0.00009 -0.00202 -0.00005 -0.00208 3.13238 D26 -0.00353 -0.00002 -0.00074 -0.00065 -0.00139 -0.00492 D27 3.13210 0.00010 -0.00003 0.00122 0.00116 3.13327 D28 0.00752 0.00000 0.00071 -0.00010 0.00061 0.00812 D29 -3.14134 -0.00001 0.00070 0.00006 0.00076 -3.14058 D30 1.16624 0.00013 0.00888 0.00042 0.00930 1.17554 D31 -3.00521 0.00037 0.01011 0.00043 0.01054 -2.99467 D32 -0.88574 0.00054 0.01049 0.00006 0.01055 -0.87518 D33 -3.00842 -0.00020 0.00847 -0.00011 0.00836 -3.00006 D34 -0.89668 0.00005 0.00970 -0.00010 0.00960 -0.88708 D35 1.22279 0.00021 0.01008 -0.00047 0.00961 1.23240 D36 -0.92792 -0.00003 0.01000 0.00037 0.01037 -0.91754 D37 1.18382 0.00021 0.01123 0.00038 0.01161 1.19543 D38 -2.97989 0.00038 0.01162 0.00001 0.01162 -2.96827 D39 -1.00074 0.00025 0.00147 0.00041 0.00189 -0.99885 D40 1.14010 -0.00000 0.00074 -0.00048 0.00026 1.14036 D41 -3.08629 0.00016 0.00197 -0.00023 0.00174 -3.08456 D42 -3.10773 0.00010 0.00248 0.00042 0.00291 -3.10482 D43 -0.96690 -0.00016 0.00175 -0.00047 0.00128 -0.96561 D44 1.08990 0.00000 0.00298 -0.00022 0.00275 1.09266 D45 1.05793 0.00010 0.00180 0.00091 0.00271 1.06064 D46 -3.08442 -0.00016 0.00108 0.00002 0.00109 -3.08333 D47 -1.02763 0.00001 0.00230 0.00026 0.00256 -1.02506 D48 0.01176 0.00012 0.00387 -0.00051 0.00336 0.01511 D49 -3.10560 0.00021 0.00365 -0.00014 0.00351 -3.10209 D50 2.09480 -0.00001 0.00151 -0.00027 0.00124 2.09604 D51 -1.02256 0.00008 0.00130 0.00010 0.00140 -1.02116 D52 -2.08245 -0.00007 0.00208 -0.00090 0.00118 -2.08126 D53 1.08339 0.00001 0.00187 -0.00053 0.00133 1.08472 D54 1.02211 0.00023 -0.00229 -0.00026 -0.00255 1.01956 D55 3.11876 0.00024 -0.00296 -0.00013 -0.00309 3.11567 D56 -1.07134 0.00026 -0.00219 0.00012 -0.00207 -1.07341 D57 -1.11449 -0.00031 -0.00400 -0.00022 -0.00422 -1.11872 D58 0.98215 -0.00030 -0.00467 -0.00009 -0.00476 0.97739 D59 3.07524 -0.00028 -0.00390 0.00016 -0.00374 3.07150 D60 3.09403 0.00002 -0.00308 -0.00010 -0.00319 3.09084 D61 -1.09252 0.00003 -0.00375 0.00003 -0.00372 -1.09624 D62 1.00057 0.00005 -0.00298 0.00028 -0.00270 0.99787 D63 2.25797 0.00008 -0.00894 0.00158 -0.00737 2.25060 D64 -0.87715 -0.00006 -0.00968 -0.00046 -0.01014 -0.88729 D65 -1.87839 0.00015 -0.00849 0.00157 -0.00692 -1.88531 D66 1.26968 0.00001 -0.00923 -0.00046 -0.00969 1.25999 D67 0.20566 0.00002 -0.00962 0.00165 -0.00798 0.19768 D68 -2.92946 -0.00012 -0.01036 -0.00038 -0.01075 -2.94021 D69 -0.00804 0.00002 -0.00036 0.00080 0.00045 -0.00759 D70 3.14138 0.00003 -0.00035 0.00063 0.00029 -3.14152 D71 3.11266 0.00004 0.00094 0.00062 0.00156 3.11421 D72 -0.02111 0.00005 0.00095 0.00045 0.00140 -0.01971 D73 3.00811 0.00001 0.00159 -0.00039 0.00120 3.00931 D74 -0.13328 -0.00001 0.00189 -0.00071 0.00118 -0.13210 D75 -0.14169 0.00000 0.00158 -0.00022 0.00136 -0.14033 D76 3.00010 -0.00002 0.00188 -0.00054 0.00134 3.00144 D77 3.13799 -0.00003 0.00002 -0.00041 -0.00039 3.13761 D78 -0.01391 -0.00003 -0.00019 -0.00073 -0.00092 -0.01483 D79 -0.00380 -0.00001 -0.00027 -0.00009 -0.00036 -0.00417 D80 3.12748 -0.00001 -0.00048 -0.00041 -0.00090 3.12659 D81 -3.13984 0.00004 -0.00005 0.00059 0.00054 -3.13930 D82 -0.00411 0.00002 0.00021 0.00035 0.00056 -0.00355 D83 0.00195 0.00002 0.00024 0.00028 0.00052 0.00247 D84 3.13768 0.00000 0.00050 0.00004 0.00054 3.13822 D85 0.00310 -0.00001 0.00008 -0.00023 -0.00015 0.00295 D86 3.13957 -0.00001 0.00004 -0.00012 -0.00009 3.13948 D87 -3.12831 0.00000 0.00028 0.00009 0.00037 -3.12794 D88 0.00816 0.00000 0.00024 0.00019 0.00043 0.00859 D89 3.13972 0.00000 0.00016 0.00032 0.00048 3.14020 D90 -0.00051 0.00001 0.00015 0.00037 0.00053 0.00001 D91 0.00322 0.00000 0.00020 0.00022 0.00042 0.00364 D92 -3.13701 0.00001 0.00019 0.00027 0.00046 -3.13655 D93 -3.14153 0.00001 -0.00019 -0.00014 -0.00033 3.14132 D94 0.00210 0.00001 -0.00024 -0.00009 -0.00032 0.00178 D95 -0.00130 -0.00000 -0.00019 -0.00019 -0.00038 -0.00168 D96 -3.14085 -0.00000 -0.00023 -0.00014 -0.00037 -3.14122 D97 0.00056 -0.00001 -0.00001 -0.00013 -0.00015 0.00041 D98 -3.13513 0.00000 -0.00028 0.00011 -0.00017 -3.13530 D99 3.14010 -0.00001 0.00003 -0.00019 -0.00016 3.13994 D100 0.00441 0.00000 -0.00023 0.00005 -0.00018 0.00423 D101 -3.12157 0.00000 -0.00118 -0.00006 -0.00124 -3.12280 D102 0.01721 0.00002 -0.00008 -0.00045 -0.00054 0.01667 D103 -0.00296 -0.00007 -0.00096 -0.00042 -0.00138 -0.00433 D104 3.13582 -0.00005 0.00013 -0.00081 -0.00068 3.13514 D105 0.00254 0.00007 0.00236 -0.00138 0.00098 0.00352 D106 3.12025 -0.00001 0.00142 0.00047 0.00189 3.12214 D107 -3.11568 0.00016 0.00216 -0.00102 0.00114 -3.11454 D108 0.00203 0.00008 0.00122 0.00084 0.00206 0.00408 D109 3.14091 0.00004 0.00033 0.00029 0.00061 3.14153 D110 0.00102 0.00002 0.00027 -0.00017 0.00010 0.00112 D111 0.00216 0.00002 -0.00077 0.00068 -0.00009 0.00207 D112 -3.13774 -0.00000 -0.00083 0.00023 -0.00060 -3.13834 D113 -3.13789 0.00000 0.00018 -0.00009 0.00009 -3.13780 D114 0.00050 -0.00002 0.00016 -0.00018 -0.00003 0.00048 D115 0.00199 0.00003 0.00024 0.00037 0.00061 0.00260 D116 3.14039 0.00000 0.00022 0.00028 0.00049 3.14088 D117 -0.00291 -0.00001 -0.00002 0.00003 0.00001 -0.00290 D118 3.13455 -0.00005 -0.00023 0.00023 -0.00000 3.13454 D119 -3.14127 0.00001 0.00001 0.00013 0.00013 -3.14114 D120 -0.00381 -0.00002 -0.00021 0.00032 0.00012 -0.00369 D121 3.11894 -0.00011 -0.00166 0.00118 -0.00048 3.11846 D122 0.00094 -0.00004 -0.00074 -0.00065 -0.00139 -0.00045 D123 -0.01861 -0.00008 -0.00145 0.00099 -0.00046 -0.01908 D124 -3.13661 -0.00001 -0.00053 -0.00084 -0.00137 -3.13798 Item Value Threshold Converged? Maximum Force 0.000937 0.000002 NO RMS Force 0.000237 0.000001 NO Maximum Displacement 0.105593 0.000006 NO RMS Displacement 0.016655 0.000004 NO Predicted change in Energy=-3.508156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.884522 8.141697 6.745188 2 9 0 -1.843909 10.909014 2.964683 3 9 0 2.398616 9.367060 -0.049605 4 8 0 1.174319 8.348932 4.474846 5 7 0 1.083778 11.282430 4.965615 6 7 0 2.343783 11.048847 5.417285 7 7 0 2.279346 12.936203 4.147013 8 7 0 -0.469392 7.301749 6.520777 9 7 0 3.566714 3.962422 12.068234 10 6 0 3.010961 12.071588 4.898819 11 6 0 1.071173 12.399720 4.209342 12 6 0 0.008474 10.344691 5.202454 13 6 0 0.037353 9.143477 4.221275 14 6 0 -1.268160 8.300956 4.404228 15 6 0 -1.262942 7.074077 3.493502 16 6 0 -1.419761 7.884626 5.837635 17 6 0 -2.145142 7.417017 8.109054 18 6 0 -0.857696 7.031918 7.816089 19 6 0 2.809931 4.484096 11.345296 20 6 0 0.079965 6.380330 8.731675 21 6 0 -0.219349 6.231504 10.095812 22 6 0 0.668850 5.610583 10.955452 23 6 0 1.891476 5.122348 10.464930 24 6 0 2.203786 5.268083 9.104450 25 6 0 1.305538 5.889708 8.253580 26 6 0 0.153593 9.637067 2.788439 27 6 0 1.238555 9.265358 1.992663 28 6 0 1.339912 9.743134 0.694785 29 6 0 0.395876 10.592016 0.136692 30 6 0 -0.687868 10.973863 0.920114 31 6 0 -0.786542 10.494552 2.216054 32 1 0 4.069541 12.198287 5.080440 33 1 0 0.168040 12.777261 3.748893 34 1 0 1.009352 7.896406 5.321656 35 1 0 -2.116954 8.939362 4.141136 36 1 0 -2.694846 7.300669 9.031951 37 1 0 -1.153631 6.614180 10.494043 38 1 0 0.428011 5.502929 12.007566 39 1 0 3.147429 4.891187 8.724347 40 1 0 1.544286 5.997130 7.201125 41 1 0 1.997819 8.606327 2.394124 42 1 0 0.510376 10.944927 -0.881599 43 1 0 -1.453764 11.640336 0.540543 44 1 0 -0.933302 10.890602 5.119313 45 1 0 0.103259 9.976084 6.226497 46 1 0 -0.392879 6.448059 3.705273 47 1 0 -2.164590 6.476991 3.645388 48 1 0 -1.224221 7.373205 2.442885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799285 0.000000 3 F 8.693807 5.427944 0.000000 4 O 4.655276 4.236073 4.796472 0.000000 5 N 5.364559 3.565743 5.527194 2.975645 0.000000 6 N 6.127807 4.855057 5.719991 3.089559 1.358742 7 N 7.510215 4.744326 5.510409 4.729864 2.198740 8 N 2.566851 5.248567 7.460623 2.825635 4.547163 9 N 9.349845 12.665095 13.319782 9.089806 10.497365 10 C 7.321875 5.353711 5.672418 4.172669 2.083571 11 C 6.341041 3.502725 5.394234 4.060790 1.349239 12 C 3.950018 2.959291 5.852578 2.423151 1.446280 13 C 3.988866 2.869720 4.885281 1.410068 2.494828 14 C 2.849225 3.034097 5.866725 2.443971 3.838745 15 C 3.787189 3.914578 5.587342 2.920365 5.038298 16 C 1.742200 4.192932 7.171974 2.966821 4.309664 17 C 1.712301 6.224897 9.540028 5.009467 5.937049 18 C 2.546853 6.288134 8.827548 4.126442 5.473699 19 C 8.183265 11.540038 12.403882 8.050793 9.481417 20 C 3.979538 7.580796 9.560731 4.815974 6.262702 21 C 4.688140 8.681664 10.936862 6.166123 7.316346 22 C 6.062946 9.911595 11.756466 7.053531 8.259549 23 C 6.764842 10.182942 11.350340 6.841510 8.297074 24 C 6.301956 9.268262 10.031764 5.655499 7.386254 25 C 4.990320 7.942599 9.068058 4.510414 6.319916 26 C 5.207892 2.374642 3.628709 2.354813 2.883151 27 C 6.391312 3.626019 2.350945 2.646733 3.595967 28 C 7.551015 4.080249 1.347739 4.032379 4.546980 29 C 7.774143 3.621417 2.355036 4.945400 4.926295 30 C 6.839441 2.349659 3.612279 4.795219 4.427191 31 C 5.518198 1.360239 4.068130 3.681141 3.417445 32 H 8.221089 6.411517 6.093045 4.854543 3.125182 33 H 6.307486 2.855393 5.570774 4.598880 2.133895 34 H 4.153175 4.772026 5.739628 0.974208 3.405505 35 H 2.829579 2.310439 6.175404 3.360424 4.051471 36 H 2.443888 7.110274 10.615460 6.069308 6.831362 37 H 4.402636 8.695594 11.461472 6.682773 7.573776 38 H 6.754893 10.777806 12.813671 8.086939 9.133550 39 H 7.132133 9.710893 9.878077 5.823008 7.696409 40 H 4.941800 7.318054 8.041106 3.619454 5.757080 41 H 6.556287 4.515172 2.590591 2.252512 3.822246 42 H 8.806323 4.509749 2.597562 5.989283 5.884948 43 H 7.265340 2.561933 4.511861 5.763584 5.113558 44 H 3.742621 2.339225 6.335659 3.364148 2.060525 45 H 3.544130 3.911682 6.710367 2.619747 2.063439 46 H 4.279927 4.749113 5.514718 2.581022 5.209618 47 H 3.591422 4.495445 6.544336 3.916693 5.948709 48 H 4.675146 3.627428 4.828345 3.291490 5.193560 6 7 8 9 10 6 N 0.000000 7 N 2.275930 0.000000 8 N 4.813771 6.703535 0.000000 9 N 9.795310 12.038762 7.629911 0.000000 10 C 1.326625 1.359424 6.123314 10.838263 0.000000 11 C 2.214390 1.323397 5.805634 11.797369 2.084665 12 C 2.448603 3.603713 3.350496 10.026632 3.476966 13 C 3.221877 4.406452 2.989391 10.043628 4.227913 14 C 4.650089 5.842643 2.473099 10.046684 5.724785 15 C 5.701596 6.880363 3.137825 10.321531 6.724305 16 C 4.934902 6.485370 1.307527 8.892074 6.167927 17 C 6.370735 8.107729 2.311720 7.761098 7.652192 18 C 5.669167 7.626515 1.378921 6.861337 6.991084 19 C 8.857458 11.114626 6.478357 1.169403 9.958288 20 C 6.156712 8.296739 2.457413 5.397807 7.461363 21 C 7.187841 9.305088 3.740164 4.834610 8.458736 22 C 7.940491 10.129819 4.880777 3.514589 9.160397 23 C 7.797864 10.055985 5.087222 2.592766 8.973671 24 C 6.857989 9.131372 4.237576 3.513736 8.039063 25 C 5.978230 8.213725 2.854267 4.835177 7.237301 26 C 3.701471 4.153173 4.446590 11.400245 4.306408 27 C 4.016266 4.381731 5.222706 11.621471 4.411585 28 C 5.001465 4.795425 6.570854 12.951086 5.088025 29 C 5.646920 5.012519 7.234023 14.013117 5.630778 30 C 5.424120 4.802917 6.700715 13.839883 5.542241 31 C 4.511547 4.369202 5.368911 12.597024 4.909714 32 H 2.100695 2.149560 6.830269 10.812565 1.081495 33 H 3.241111 2.154385 6.170161 12.588240 3.146824 34 H 3.424578 5.328435 1.994540 8.217825 4.649449 35 H 5.096730 5.941567 3.325496 10.950474 6.056437 36 H 7.245856 8.964622 3.355390 7.718162 8.508859 37 H 7.594186 9.593649 4.089961 5.638400 8.856279 38 H 8.823785 10.975850 5.843453 3.496899 10.017644 39 H 7.035573 9.296658 4.873185 3.495709 8.137042 40 H 5.416745 7.616997 2.493954 5.649690 6.659639 41 H 3.901935 4.679712 4.981799 10.845077 4.394085 42 H 6.561107 5.690464 8.308301 15.026468 6.398088 43 H 6.209173 5.349953 7.453557 14.732386 6.254144 44 H 3.294406 3.930770 3.880616 10.795245 4.123173 45 H 2.612583 4.221600 2.750745 9.071138 3.822119 46 H 5.620280 7.030784 2.943077 9.581017 6.680925 47 H 6.660849 7.856311 3.438282 10.493581 7.723790 48 H 5.923517 6.791611 4.147779 11.279798 6.785513 11 12 13 14 15 11 C 0.000000 12 C 2.517687 0.000000 13 C 3.416438 1.551277 0.000000 14 C 4.723381 2.538467 1.564506 0.000000 15 C 5.858583 3.903067 2.550066 1.527967 0.000000 16 C 5.407603 2.914658 2.514062 1.500323 2.485265 17 C 7.097871 4.653779 4.781085 3.908475 4.711604 18 C 6.748516 4.307645 4.264092 3.663295 4.341747 19 C 10.798251 8.940315 8.952579 8.909414 9.216667 20 C 7.593883 5.308170 5.289660 4.922707 5.451893 21 C 8.623391 6.396496 6.561681 6.146280 6.737174 22 C 9.579366 7.479629 7.630810 7.342251 7.845657 23 C 9.631481 7.649327 7.654441 7.537834 7.896860 24 C 8.723826 6.768819 6.599811 6.583677 6.838315 25 C 7.667532 5.553252 5.334302 5.220684 5.536981 26 C 3.239316 2.519774 1.519922 2.533249 3.012076 27 C 3.842643 3.602890 2.534651 3.609618 3.648523 28 C 4.413817 4.738532 3.806887 4.758350 4.661709 29 C 4.506695 5.086571 4.348635 5.121508 5.137679 30 C 3.993283 4.383970 3.843687 4.429473 4.707587 31 C 3.324750 3.094042 2.554431 3.135590 3.682184 32 H 3.128834 4.465755 5.131138 6.643607 7.563814 33 H 1.081757 2.838256 3.666689 4.746519 5.885511 34 H 4.639063 2.647652 1.926345 2.488453 3.030131 35 H 4.705622 2.760216 2.165438 1.094180 2.151292 36 H 7.964972 5.589191 5.831248 4.944879 5.725043 37 H 8.827214 6.577850 6.867562 6.320141 7.016483 38 H 10.430325 8.362309 8.604215 8.277481 8.821400 39 H 9.004121 7.210927 6.930526 7.056017 7.181791 40 H 7.082921 5.025404 4.588011 4.586949 4.773553 41 H 4.306219 3.855661 2.733210 3.847128 3.766827 42 H 5.324340 6.134158 5.432155 6.172013 6.104887 43 H 4.517970 5.054726 4.691005 5.110183 5.441241 44 H 2.668970 1.091730 2.191139 2.707350 4.161465 45 H 3.298452 1.092483 2.172209 2.829755 4.213955 46 H 6.149781 4.193611 2.777883 2.165151 1.092590 47 H 6.772513 4.701677 3.505759 2.169395 1.092040 48 H 5.801298 4.238454 2.808577 2.170143 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429852 0.000000 18 C 2.226501 1.375372 0.000000 19 C 7.732284 6.605152 5.691940 0.000000 20 C 3.589923 2.532485 1.463582 4.228408 0.000000 21 C 4.722909 3.010204 2.499057 3.713648 1.404495 22 C 5.977091 4.391325 3.769102 2.450547 2.425794 23 C 6.325055 5.206721 4.268578 1.423366 2.805042 24 C 5.536106 4.951960 3.760805 2.450191 2.426246 25 C 4.152558 3.776341 2.485080 3.714519 1.404035 26 C 3.852803 6.206589 5.752111 10.335814 6.777449 27 C 4.874103 7.230215 6.579880 10.620801 7.421590 28 C 6.125256 8.516327 7.930520 11.968785 8.802700 29 C 6.567135 8.949634 8.556804 12.991041 9.576630 30 C 5.853296 8.152034 7.944951 12.768559 9.094537 31 C 4.508717 6.785607 6.584473 11.506661 7.754416 32 H 7.022354 8.405673 7.645444 10.017174 7.943353 33 H 5.551741 7.286565 7.113591 11.552554 8.109044 34 H 2.483337 4.236772 3.233482 7.153333 3.845839 35 H 2.115811 4.250024 4.327742 9.799158 5.696327 36 H 3.488624 1.080486 2.219384 6.602061 2.938837 37 H 4.833942 2.704776 2.726449 4.579489 2.163882 38 H 6.866934 5.048093 4.643202 2.673980 3.409168 39 H 6.176812 5.896585 4.631273 2.673761 3.409830 40 H 3.769260 4.056143 2.686724 4.589693 2.152595 41 H 4.904944 7.158143 6.326961 9.888164 6.985541 42 H 7.631447 10.016475 9.634991 14.018818 10.650627 43 H 6.493512 8.694641 8.632866 13.643076 9.854676 44 H 3.128662 4.740559 4.708265 9.685968 5.866722 45 H 2.616296 3.892063 3.481143 7.980608 4.382455 46 H 2.768606 4.837623 4.178009 8.513818 5.049049 47 H 2.709641 4.561616 4.405754 9.381155 5.560368 48 H 3.438621 5.740687 5.396493 10.191872 6.498891 21 22 23 24 25 21 C 0.000000 22 C 1.383265 0.000000 23 C 2.412894 1.404919 0.000000 24 C 2.789724 2.428897 1.403453 0.000000 25 C 2.415766 2.789873 2.412930 1.384647 0.000000 26 C 8.070604 9.120206 9.073667 7.948793 6.725879 27 C 8.774439 9.696057 9.453578 8.215071 7.113268 28 C 10.155893 11.081949 10.821812 9.565293 8.484424 29 C 10.889290 11.913638 11.782469 10.584588 9.424599 30 C 10.339387 11.459209 11.488984 10.387538 9.143414 31 C 8.976963 10.116738 10.201779 9.149209 7.876109 32 H 8.896687 9.459297 9.154540 8.228088 7.583317 33 H 9.125808 10.175783 10.328265 9.445316 8.308097 34 H 5.203284 6.089383 5.909890 4.758601 3.565212 35 H 6.811135 8.079379 8.404014 7.535354 6.158411 36 H 2.898792 4.227374 5.275685 5.304078 4.312741 37 H 1.085317 2.131090 3.391030 3.874944 3.404710 38 H 2.145856 1.084683 2.160161 3.411247 3.874540 39 H 3.874605 3.411555 2.158815 1.084893 2.147378 40 H 3.397728 3.874374 3.396793 2.142218 1.084528 41 H 8.358925 9.167168 8.791321 7.497651 6.495575 42 H 11.968810 12.984457 12.827844 11.611002 10.470865 43 H 11.049091 12.220218 12.335649 11.283784 10.008716 44 H 6.854376 8.031563 8.356299 7.572011 6.312287 45 H 5.394215 6.460689 6.687360 5.904244 4.717309 46 H 6.396562 7.375211 7.257324 6.106237 4.887072 47 H 6.741824 7.887717 8.049402 7.095458 5.798458 48 H 7.802598 8.896873 8.895343 7.781980 6.508811 26 27 28 29 30 26 C 0.000000 27 C 1.395912 0.000000 28 C 2.408732 1.386734 0.000000 29 C 2.828850 2.432028 1.386822 0.000000 30 C 2.446573 2.789348 2.382722 1.390704 0.000000 31 C 1.395262 2.379462 2.720422 2.394025 1.385257 32 H 5.210352 5.113797 5.719495 6.365263 6.437428 33 H 3.283823 4.069865 4.461702 4.227907 3.462198 34 H 3.190520 3.606766 4.992756 5.875928 5.632484 35 H 2.733489 3.997706 4.947051 5.008109 4.068964 36 H 7.249400 8.299592 9.578792 9.975528 9.128101 37 H 8.379918 9.220888 10.584592 11.202629 10.530143 38 H 10.107359 10.728985 12.115689 12.915784 12.414020 39 H 8.168320 8.251833 9.554181 10.668567 10.611999 40 H 5.886847 6.156530 7.510445 8.505177 8.318743 41 H 2.149204 1.082577 2.147772 3.406638 3.871802 42 H 3.912412 3.407724 2.148819 1.083777 2.163977 43 H 3.413168 3.872693 3.380502 2.164078 1.083907 44 H 2.861060 4.139362 5.104962 5.165499 4.207190 45 H 3.455099 4.440651 5.673043 6.127865 5.457028 46 H 3.362884 3.678557 4.787810 5.525331 5.322314 47 H 4.011785 4.699776 5.626303 5.983341 5.461657 48 H 2.672611 3.138186 3.904766 4.278316 3.946042 31 32 33 34 35 31 C 0.000000 32 H 5.889734 0.000000 33 H 2.910598 4.162924 0.000000 34 H 4.429488 5.284801 5.196550 0.000000 35 H 2.809725 7.055183 4.483806 3.500739 0.000000 36 H 7.765241 9.238941 8.130183 5.276578 5.190313 37 H 9.149708 9.368612 9.231871 5.751190 6.833293 38 H 11.057356 10.299205 11.008595 7.125172 8.953582 39 H 9.446253 8.217181 9.788874 5.018070 8.068907 40 H 7.107073 7.023430 7.731890 2.725033 5.605795 41 H 3.368941 4.940699 4.751860 3.170410 4.482669 42 H 3.388258 7.055812 4.991603 6.929851 6.012739 43 H 2.136666 7.171393 3.770458 6.553090 4.549654 44 H 2.933821 5.171072 2.578853 3.574921 2.482982 45 H 4.140557 4.688606 3.740228 2.442295 3.217588 46 H 4.329762 7.407388 6.354158 2.583923 3.060882 47 H 4.481385 8.582366 6.719024 3.859861 2.512232 48 H 3.160035 7.632957 5.731306 3.681021 2.476666 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673155 2.455040 0.000000 39 H 6.327116 4.959803 4.306853 0.000000 40 H 4.798059 4.301491 4.959050 2.472526 0.000000 41 H 8.233262 8.916781 10.223191 7.429374 5.488248 42 H 11.037778 12.285338 13.991165 11.656587 9.533105 43 H 9.616497 11.154573 13.141592 11.562726 9.230245 44 H 5.594586 6.871976 8.850323 8.101952 5.866724 45 H 4.780985 5.576211 7.316784 6.431361 4.342641 46 H 5.865108 6.833282 8.396142 6.336304 4.022055 47 H 5.474914 6.924228 8.808881 7.518520 5.160358 48 H 6.751577 8.087166 9.884883 8.045403 5.674422 41 42 43 44 45 41 H 0.000000 42 H 4.290908 0.000000 43 H 4.955239 2.522683 0.000000 44 H 4.608257 6.172366 4.668845 0.000000 45 H 4.489173 7.185363 6.125694 1.771062 0.000000 46 H 3.477452 6.486685 6.172578 4.693373 4.364595 47 H 4.839978 6.900109 6.066751 4.813366 4.903970 48 H 3.450291 5.178631 4.677606 4.429445 4.780471 46 47 48 46 H 0.000000 47 H 1.772959 0.000000 48 H 1.772187 1.770171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407069 0.0699571 0.0647411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3255092546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.017982 0.004661 -0.003668 Rot= 1.000000 -0.000104 -0.000146 0.000459 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 102. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28992695 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003132 0.000028083 -0.000066333 2 9 0.000211700 0.000201333 -0.000110268 3 9 0.000257689 -0.000111727 -0.000189309 4 8 0.000174323 0.000040150 -0.000231767 5 7 0.000181929 0.000284919 0.000198149 6 7 0.000085664 -0.000122039 0.000191494 7 7 0.000117929 0.000191747 -0.000143876 8 7 -0.000127688 0.000160900 0.000018194 9 7 -0.000131933 -0.000083422 -0.000034059 10 6 -0.000389799 -0.000098413 -0.000226728 11 6 -0.000006071 -0.000210543 0.000147326 12 6 0.000032632 -0.000407902 -0.000222803 13 6 -0.000353137 0.000169029 -0.000089860 14 6 0.000138201 0.000085780 0.000034014 15 6 0.000049589 0.000018216 0.000092875 16 6 0.000100844 -0.000037688 -0.000053066 17 6 -0.000033120 -0.000056373 -0.000195248 18 6 0.000162290 -0.000109540 0.000142872 19 6 0.000336108 0.000128067 0.000110029 20 6 0.000097535 -0.000028661 -0.000022498 21 6 0.000050910 0.000025835 -0.000210278 22 6 0.000214626 -0.000100998 -0.000108499 23 6 -0.000216372 -0.000045943 0.000051305 24 6 -0.000014904 -0.000052447 0.000140622 25 6 -0.000263806 0.000147909 0.000074732 26 6 0.000019404 -0.000208720 0.000062308 27 6 0.000107607 0.000005418 0.000056634 28 6 -0.000491163 0.000220113 0.000364527 29 6 0.000260102 -0.000089644 -0.000139773 30 6 -0.000031984 -0.000045425 0.000090752 31 6 -0.000247835 -0.000032607 0.000061382 32 1 -0.000010965 0.000025033 -0.000015629 33 1 -0.000110863 0.000055010 0.000003727 34 1 -0.000096584 -0.000070770 0.000170951 35 1 -0.000005717 0.000083533 0.000024914 36 1 0.000019832 0.000024752 -0.000017461 37 1 -0.000031019 0.000016872 0.000000073 38 1 0.000047209 -0.000019781 -0.000015662 39 1 -0.000046357 -0.000003264 0.000049005 40 1 -0.000010986 0.000006949 0.000000214 41 1 0.000021498 -0.000011072 0.000004665 42 1 -0.000035797 0.000012449 0.000022186 43 1 -0.000003364 0.000012557 -0.000018758 44 1 -0.000018030 0.000041117 -0.000022169 45 1 0.000096599 0.000019018 0.000008658 46 1 -0.000029803 -0.000022702 -0.000017832 47 1 -0.000082084 -0.000056772 -0.000002306 48 1 0.000002028 0.000021665 0.000032577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491163 RMS 0.000136182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551321 RMS 0.000109992 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 6 7 8 9 10 11 12 13 DE= -3.66D-05 DEPred=-3.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 4.2031D-01 1.7992D-01 Trust test= 1.04D+00 RLast= 6.00D-02 DXMaxT set to 2.50D-01 ITU= 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00265 0.00402 0.00575 0.00787 Eigenvalues --- 0.00951 0.01221 0.01278 0.01440 0.01583 Eigenvalues --- 0.01704 0.01808 0.01837 0.02017 0.02048 Eigenvalues --- 0.02072 0.02090 0.02125 0.02133 0.02154 Eigenvalues --- 0.02173 0.02174 0.02199 0.02201 0.02208 Eigenvalues --- 0.02216 0.02230 0.02236 0.02244 0.02256 Eigenvalues --- 0.02260 0.02305 0.02428 0.02454 0.02517 Eigenvalues --- 0.02807 0.03057 0.04263 0.04522 0.05039 Eigenvalues --- 0.05354 0.05463 0.05631 0.05684 0.05886 Eigenvalues --- 0.06613 0.07059 0.08564 0.09676 0.12727 Eigenvalues --- 0.15604 0.15882 0.15987 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16016 0.16169 0.16596 0.17195 Eigenvalues --- 0.18797 0.19265 0.20319 0.20678 0.22054 Eigenvalues --- 0.22412 0.22942 0.23339 0.23497 0.23751 Eigenvalues --- 0.23899 0.24564 0.24650 0.24904 0.24989 Eigenvalues --- 0.25000 0.25061 0.25401 0.25848 0.26309 Eigenvalues --- 0.27787 0.28747 0.29331 0.29728 0.30048 Eigenvalues --- 0.31033 0.33257 0.33968 0.34415 0.34472 Eigenvalues --- 0.34548 0.34681 0.34893 0.35211 0.35270 Eigenvalues --- 0.35395 0.35425 0.35484 0.35530 0.35585 Eigenvalues --- 0.35706 0.35809 0.35948 0.36146 0.37080 Eigenvalues --- 0.38630 0.40789 0.41434 0.41884 0.42285 Eigenvalues --- 0.43047 0.43446 0.44795 0.45176 0.46295 Eigenvalues --- 0.46672 0.46695 0.46963 0.47162 0.47485 Eigenvalues --- 0.47660 0.48018 0.49096 0.50807 0.52259 Eigenvalues --- 0.53048 0.53415 0.54803 0.58526 0.62473 Eigenvalues --- 0.64044 0.74693 1.22245 Eigenvalue 1 is 9.34D-05 Eigenvector: D16 D15 D14 D19 D18 1 -0.39194 -0.37257 -0.36830 -0.35287 -0.33350 D17 D50 D7 D30 D6 1 -0.32923 -0.12901 -0.12575 -0.10766 -0.10501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.72165561D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61965 0.14894 0.27750 -1.66560 0.91616 RFO-DIIS coefs: 0.41045 -0.01015 0.09739 0.20565 0.00000 Iteration 1 RMS(Cart)= 0.04678479 RMS(Int)= 0.00085057 Iteration 2 RMS(Cart)= 0.00131700 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 -0.00011 0.00017 -0.00006 0.00010 3.29238 R2 3.23578 -0.00002 -0.00035 0.00007 -0.00028 3.23550 R3 2.57048 -0.00017 -0.00102 0.00010 -0.00092 2.56956 R4 2.54686 0.00034 0.00100 -0.00001 0.00098 2.54784 R5 2.66464 0.00007 0.00064 -0.00005 0.00059 2.66523 R6 1.84099 0.00020 0.00054 0.00002 0.00056 1.84155 R7 2.56765 -0.00010 0.00040 -0.00004 0.00035 2.56800 R8 2.54969 -0.00011 -0.00052 0.00017 -0.00038 2.54932 R9 2.73307 -0.00004 0.00128 -0.00031 0.00098 2.73405 R10 2.50696 0.00008 -0.00026 -0.00003 -0.00027 2.50668 R11 2.56894 -0.00001 -0.00003 -0.00013 -0.00014 2.56880 R12 2.50086 -0.00008 0.00064 -0.00015 0.00050 2.50135 R13 2.47087 -0.00001 -0.00011 -0.00014 -0.00025 2.47062 R14 2.60578 0.00003 0.00028 -0.00004 0.00024 2.60602 R15 2.20985 -0.00007 0.00006 -0.00012 -0.00006 2.20979 R16 2.04373 -0.00001 0.00003 -0.00000 0.00003 2.04376 R17 2.04422 0.00011 0.00013 0.00016 0.00029 2.04451 R18 2.93149 -0.00022 -0.00044 -0.00039 -0.00083 2.93066 R19 2.06307 0.00004 0.00017 0.00018 0.00036 2.06343 R20 2.06449 0.00001 -0.00026 0.00017 -0.00009 2.06440 R21 2.95649 -0.00023 -0.00161 -0.00017 -0.00178 2.95471 R22 2.87224 -0.00020 -0.00032 -0.00009 -0.00041 2.87183 R23 2.88744 -0.00003 0.00033 0.00000 0.00033 2.88777 R24 2.83520 -0.00014 -0.00006 -0.00013 -0.00019 2.83501 R25 2.06770 0.00005 -0.00016 0.00018 0.00002 2.06772 R26 2.06470 -0.00001 0.00006 -0.00002 0.00004 2.06473 R27 2.06366 0.00010 0.00016 0.00011 0.00027 2.06393 R28 2.06558 -0.00002 -0.00004 -0.00000 -0.00005 2.06553 R29 2.59908 0.00003 -0.00008 0.00003 -0.00005 2.59903 R30 2.04182 -0.00003 -0.00005 0.00002 -0.00004 2.04179 R31 2.76577 0.00003 -0.00002 -0.00008 -0.00010 2.76567 R32 2.68977 0.00016 0.00007 0.00028 0.00035 2.69012 R33 2.65411 -0.00013 -0.00003 -0.00018 -0.00021 2.65391 R34 2.65324 -0.00025 -0.00027 -0.00025 -0.00052 2.65272 R35 2.61399 0.00015 0.00021 0.00003 0.00025 2.61424 R36 2.05095 0.00003 -0.00002 0.00012 0.00010 2.05106 R37 2.65491 -0.00024 -0.00024 -0.00019 -0.00044 2.65448 R38 2.04975 -0.00002 -0.00009 0.00004 -0.00005 2.04971 R39 2.65214 -0.00011 -0.00006 -0.00013 -0.00019 2.65195 R40 2.61660 0.00016 0.00022 0.00005 0.00027 2.61687 R41 2.05015 -0.00006 -0.00015 0.00000 -0.00014 2.05001 R42 2.04946 -0.00000 -0.00005 0.00003 -0.00001 2.04945 R43 2.63789 -0.00006 0.00001 -0.00008 -0.00007 2.63783 R44 2.63666 0.00013 0.00046 0.00010 0.00057 2.63723 R45 2.62055 -0.00014 -0.00031 -0.00000 -0.00031 2.62023 R46 2.04577 0.00002 0.00004 -0.00005 -0.00002 2.04576 R47 2.62071 -0.00017 -0.00029 -0.00010 -0.00039 2.62032 R48 2.62805 0.00008 0.00015 0.00015 0.00030 2.62835 R49 2.04804 -0.00002 -0.00006 -0.00003 -0.00009 2.04796 R50 2.61776 0.00002 0.00022 -0.00007 0.00014 2.61790 R51 2.04829 0.00002 -0.00001 0.00005 0.00004 2.04833 A1 1.56023 -0.00006 -0.00012 -0.00005 -0.00018 1.56004 A2 1.85617 -0.00012 -0.00088 0.00063 -0.00025 1.85592 A3 1.91489 0.00018 -0.00013 0.00012 0.00005 1.91494 A4 2.12183 0.00037 -0.00314 -0.00029 -0.00330 2.11853 A5 2.24178 -0.00055 0.00333 0.00018 0.00363 2.24541 A6 1.77616 -0.00031 0.00005 -0.00027 -0.00025 1.77591 A7 1.77976 -0.00024 -0.00031 -0.00008 -0.00039 1.77937 A8 1.95341 0.00006 0.00023 0.00011 0.00033 1.95373 A9 2.02173 0.00029 0.00019 0.00029 0.00048 2.02221 A10 2.11407 -0.00012 0.00004 -0.00016 -0.00012 2.11396 A11 2.14735 -0.00017 -0.00023 -0.00013 -0.00036 2.14699 A12 1.93217 0.00008 0.00021 -0.00006 0.00012 1.93229 A13 2.13577 -0.00006 0.00135 0.00051 0.00188 2.13765 A14 2.21512 -0.00002 -0.00158 -0.00044 -0.00200 2.21312 A15 1.96562 0.00013 -0.00071 0.00074 0.00005 1.96568 A16 1.88040 -0.00022 0.00375 -0.00033 0.00342 1.88382 A17 1.88363 0.00007 -0.00511 -0.00026 -0.00538 1.87826 A18 1.93381 0.00001 0.00038 -0.00075 -0.00035 1.93346 A19 1.90709 -0.00005 0.00131 0.00033 0.00167 1.90877 A20 1.89119 0.00004 0.00023 0.00026 0.00047 1.89166 A21 1.91516 0.00007 -0.00070 0.00040 -0.00030 1.91486 A22 1.92662 0.00004 0.00051 0.00031 0.00082 1.92744 A23 1.86591 -0.00020 -0.00033 0.00052 0.00020 1.86611 A24 1.90445 -0.00015 0.00074 -0.00058 0.00015 1.90460 A25 1.92433 0.00009 -0.00148 -0.00009 -0.00156 1.92277 A26 1.92724 0.00015 0.00119 -0.00052 0.00067 1.92791 A27 1.93891 0.00006 0.00044 0.00017 0.00059 1.93950 A28 1.92354 0.00008 0.00208 0.00072 0.00280 1.92634 A29 1.88073 -0.00006 -0.00005 -0.00036 -0.00041 1.88032 A30 1.92515 -0.00013 -0.00098 -0.00070 -0.00167 1.92349 A31 1.90479 0.00003 -0.00055 0.00012 -0.00042 1.90437 A32 1.88940 0.00002 -0.00100 0.00005 -0.00094 1.88847 A33 1.92544 0.00006 0.00034 -0.00018 0.00017 1.92560 A34 1.93189 0.00002 0.00004 0.00017 0.00021 1.93211 A35 1.93187 -0.00006 -0.00018 0.00009 -0.00008 1.93179 A36 1.89364 -0.00003 -0.00007 -0.00002 -0.00010 1.89354 A37 1.89114 -0.00000 0.00021 -0.00011 0.00010 1.89123 A38 1.88868 0.00001 -0.00036 0.00005 -0.00031 1.88837 A39 1.98746 0.00005 -0.00008 0.00002 -0.00005 1.98741 A40 2.14325 -0.00018 -0.00224 -0.00017 -0.00238 2.14088 A41 2.15247 0.00013 0.00222 0.00016 0.00242 2.15489 A42 1.93161 0.00013 0.00046 0.00005 0.00051 1.93212 A43 2.10160 -0.00007 -0.00016 0.00003 -0.00013 2.10148 A44 2.24980 -0.00006 -0.00027 -0.00008 -0.00035 2.24945 A45 1.99204 -0.00017 -0.00049 -0.00012 -0.00061 1.99144 A46 2.08789 0.00015 0.00061 0.00005 0.00067 2.08856 A47 2.20323 0.00002 -0.00014 0.00007 -0.00007 2.20316 A48 2.11559 0.00003 -0.00007 0.00010 0.00003 2.11562 A49 2.09645 0.00008 0.00035 0.00003 0.00037 2.09682 A50 2.07114 -0.00011 -0.00028 -0.00012 -0.00040 2.07074 A51 2.11102 0.00006 0.00014 0.00005 0.00019 2.11121 A52 2.09726 -0.00004 -0.00006 -0.00006 -0.00012 2.09714 A53 2.07486 -0.00001 -0.00008 0.00001 -0.00007 2.07479 A54 2.09186 0.00007 0.00006 0.00019 0.00026 2.09212 A55 2.09992 0.00001 -0.00004 0.00009 0.00006 2.09998 A56 2.09139 -0.00008 -0.00003 -0.00029 -0.00031 2.09108 A57 2.09604 0.00010 0.00015 0.00015 0.00031 2.09635 A58 2.09733 0.00005 -0.00001 0.00021 0.00020 2.09753 A59 2.08981 -0.00015 -0.00014 -0.00036 -0.00051 2.08930 A60 2.09203 0.00008 0.00001 0.00026 0.00027 2.09230 A61 2.09107 -0.00008 0.00006 -0.00026 -0.00019 2.09087 A62 2.10009 -0.00000 -0.00008 -0.00000 -0.00008 2.10001 A63 2.11051 0.00004 0.00020 -0.00002 0.00019 2.11070 A64 2.08058 -0.00004 0.00015 -0.00008 0.00007 2.08066 A65 2.09207 -0.00001 -0.00036 0.00009 -0.00026 2.09181 A66 2.10642 -0.00048 -0.00066 0.00036 -0.00030 2.10612 A67 2.13504 0.00047 0.00043 -0.00051 -0.00007 2.13497 A68 2.04148 0.00001 0.00015 0.00018 0.00033 2.04181 A69 2.09279 0.00000 -0.00007 -0.00016 -0.00024 2.09256 A70 2.08957 0.00000 0.00027 -0.00002 0.00025 2.08982 A71 2.10082 -0.00001 -0.00020 0.00018 -0.00001 2.10081 A72 2.06941 -0.00007 -0.00037 0.00002 -0.00036 2.06906 A73 2.07518 -0.00005 -0.00003 -0.00013 -0.00016 2.07501 A74 2.13859 0.00011 0.00040 0.00011 0.00052 2.13911 A75 2.06217 -0.00007 -0.00035 -0.00001 -0.00036 2.06181 A76 2.10077 0.00007 0.00059 -0.00001 0.00058 2.10135 A77 2.12024 -0.00000 -0.00024 0.00002 -0.00022 2.12002 A78 2.08003 0.00005 0.00042 -0.00002 0.00040 2.08043 A79 2.12022 -0.00004 -0.00037 0.00004 -0.00033 2.11990 A80 2.08292 -0.00001 -0.00004 -0.00002 -0.00007 2.08285 A81 2.07745 0.00021 0.00063 -0.00010 0.00054 2.07799 A82 2.05423 -0.00011 -0.00009 0.00024 0.00015 2.05438 A83 2.15129 -0.00011 -0.00054 -0.00010 -0.00065 2.15064 A84 3.14268 -0.00011 -0.00189 0.00095 -0.00094 3.14174 A85 3.13813 0.00025 0.00317 0.00178 0.00495 3.14308 D1 0.00056 -0.00005 -0.00140 0.00137 -0.00004 0.00053 D2 -3.13764 -0.00009 -0.00713 0.00035 -0.00679 3.13875 D3 0.00393 0.00004 0.00144 -0.00134 0.00010 0.00403 D4 -3.11981 0.00000 -0.00041 -0.00103 -0.00144 -3.12125 D5 1.24593 -0.00004 0.00079 -0.00051 0.00028 1.24622 D6 -0.85363 0.00007 0.00001 -0.00024 -0.00023 -0.85386 D7 -2.95040 -0.00001 -0.00154 -0.00010 -0.00163 -2.95203 D8 0.00962 -0.00007 -0.00120 0.00064 -0.00057 0.00904 D9 3.05569 -0.00017 0.00276 0.00068 0.00354 3.05923 D10 -0.01139 0.00005 0.00107 -0.00078 0.00029 -0.01110 D11 -3.13717 0.00003 0.00206 -0.00137 0.00067 -3.13650 D12 -3.04904 0.00010 -0.00296 -0.00080 -0.00370 -3.05274 D13 0.10836 0.00007 -0.00197 -0.00138 -0.00332 0.10505 D14 -1.38986 0.00004 -0.04129 -0.00027 -0.04155 -1.43142 D15 2.75542 0.00009 -0.04397 0.00042 -0.04354 2.71188 D16 0.71673 0.00011 -0.04345 0.00042 -0.04306 0.67367 D17 1.63684 -0.00003 -0.03670 -0.00023 -0.03692 1.59992 D18 -0.50107 0.00002 -0.03938 0.00046 -0.03890 -0.53997 D19 -2.53976 0.00005 -0.03886 0.00047 -0.03842 -2.57818 D20 -0.00521 0.00006 0.00101 -0.00032 0.00070 -0.00451 D21 3.12782 0.00001 0.00053 0.00005 0.00058 3.12840 D22 -0.00125 -0.00003 -0.00040 -0.00012 -0.00054 -0.00179 D23 -3.13410 0.00002 0.00008 -0.00050 -0.00042 -3.13452 D24 0.00749 -0.00002 -0.00041 0.00053 0.00013 0.00762 D25 3.13238 0.00001 -0.00140 0.00116 -0.00023 3.13216 D26 -0.00492 0.00004 0.00095 -0.00098 -0.00003 -0.00495 D27 3.13327 0.00008 0.00676 0.00004 0.00677 3.14004 D28 0.00812 -0.00001 0.00020 -0.00009 0.00011 0.00823 D29 -3.14058 -0.00002 -0.00136 0.00037 -0.00099 -3.14157 D30 1.17554 0.00020 -0.04765 0.00037 -0.04728 1.12826 D31 -2.99467 0.00020 -0.04699 0.00063 -0.04636 -3.04102 D32 -0.87518 0.00034 -0.04598 -0.00045 -0.04642 -0.92160 D33 -3.00006 0.00002 -0.04303 -0.00007 -0.04310 -3.04316 D34 -0.88708 0.00002 -0.04237 0.00019 -0.04218 -0.92926 D35 1.23240 0.00016 -0.04135 -0.00089 -0.04224 1.19016 D36 -0.91754 0.00005 -0.04167 -0.00001 -0.04168 -0.95923 D37 1.19543 0.00005 -0.04101 0.00025 -0.04076 1.15467 D38 -2.96827 0.00020 -0.03999 -0.00083 -0.04082 -3.00909 D39 -0.99885 0.00007 -0.00992 0.00052 -0.00939 -1.00824 D40 1.14036 0.00001 -0.00940 0.00024 -0.00916 1.13120 D41 -3.08456 0.00004 -0.00947 0.00049 -0.00897 -3.09353 D42 -3.10482 0.00005 -0.00984 0.00020 -0.00964 -3.11446 D43 -0.96561 -0.00002 -0.00932 -0.00008 -0.00941 -0.97502 D44 1.09266 0.00002 -0.00939 0.00018 -0.00922 1.08344 D45 1.06064 -0.00006 -0.00924 0.00102 -0.00822 1.05243 D46 -3.08333 -0.00012 -0.00872 0.00074 -0.00799 -3.09132 D47 -1.02506 -0.00009 -0.00879 0.00100 -0.00780 -1.03286 D48 0.01511 0.00005 -0.01030 0.00074 -0.00957 0.00555 D49 -3.10209 0.00012 -0.00726 -0.00055 -0.00781 -3.10989 D50 2.09604 0.00007 -0.01214 0.00147 -0.01067 2.08537 D51 -1.02116 0.00013 -0.00909 0.00019 -0.00891 -1.03007 D52 -2.08126 0.00003 -0.01141 0.00035 -0.01107 -2.09233 D53 1.08472 0.00010 -0.00837 -0.00094 -0.00930 1.07542 D54 1.01956 0.00003 0.00060 0.00031 0.00091 1.02047 D55 3.11567 0.00004 0.00076 0.00027 0.00104 3.11671 D56 -1.07341 0.00003 0.00022 0.00051 0.00073 -1.07268 D57 -1.11872 -0.00003 -0.00166 -0.00023 -0.00190 -1.12061 D58 0.97739 -0.00001 -0.00150 -0.00027 -0.00177 0.97562 D59 3.07150 -0.00003 -0.00203 -0.00004 -0.00208 3.06942 D60 3.09084 0.00001 0.00045 0.00004 0.00050 3.09134 D61 -1.09624 0.00002 0.00062 0.00001 0.00063 -1.09561 D62 0.99787 0.00001 0.00008 0.00024 0.00032 0.99819 D63 2.25060 0.00004 0.02148 0.00086 0.02233 2.27294 D64 -0.88729 -0.00000 0.01519 -0.00025 0.01493 -0.87235 D65 -1.88531 0.00009 0.02276 0.00109 0.02386 -1.86145 D66 1.25999 0.00004 0.01647 -0.00002 0.01646 1.27644 D67 0.19768 0.00006 0.02095 0.00086 0.02180 0.21949 D68 -2.94021 0.00001 0.01466 -0.00025 0.01440 -2.92580 D69 -0.00759 -0.00002 -0.00125 0.00111 -0.00013 -0.00773 D70 -3.14152 -0.00001 0.00043 0.00061 0.00105 -3.14048 D71 3.11421 0.00001 0.00081 0.00077 0.00157 3.11579 D72 -0.01971 0.00003 0.00248 0.00027 0.00275 -0.01696 D73 3.00931 0.00002 -0.00019 -0.00115 -0.00134 3.00797 D74 -0.13210 0.00000 -0.00134 -0.00116 -0.00250 -0.13460 D75 -0.14033 0.00000 -0.00196 -0.00062 -0.00259 -0.14292 D76 3.00144 -0.00001 -0.00311 -0.00063 -0.00374 2.99770 D77 3.13761 -0.00001 -0.00093 -0.00020 -0.00113 3.13647 D78 -0.01483 -0.00001 -0.00065 -0.00043 -0.00108 -0.01590 D79 -0.00417 0.00000 0.00020 -0.00019 0.00000 -0.00416 D80 3.12659 0.00000 0.00048 -0.00043 0.00006 3.12664 D81 -3.13930 0.00002 0.00127 0.00024 0.00151 -3.13779 D82 -0.00355 0.00001 0.00052 0.00022 0.00075 -0.00280 D83 0.00247 0.00001 0.00015 0.00023 0.00038 0.00285 D84 3.13822 -0.00000 -0.00059 0.00022 -0.00038 3.13785 D85 0.00295 -0.00000 -0.00029 0.00003 -0.00027 0.00268 D86 3.13948 -0.00000 -0.00018 -0.00006 -0.00024 3.13924 D87 -3.12794 -0.00000 -0.00058 0.00026 -0.00032 -3.12826 D88 0.00859 -0.00001 -0.00046 0.00017 -0.00030 0.00830 D89 3.14020 -0.00001 -0.00013 0.00004 -0.00009 3.14011 D90 0.00001 -0.00001 0.00005 0.00011 0.00015 0.00017 D91 0.00364 -0.00001 -0.00024 0.00013 -0.00012 0.00352 D92 -3.13655 -0.00000 -0.00007 0.00020 0.00013 -3.13642 D93 3.14132 0.00002 0.00047 -0.00000 0.00047 -3.14140 D94 0.00178 0.00001 0.00059 -0.00004 0.00055 0.00233 D95 -0.00168 0.00001 0.00030 -0.00007 0.00023 -0.00145 D96 -3.14122 0.00001 0.00042 -0.00011 0.00031 -3.14091 D97 0.00041 -0.00001 -0.00040 -0.00010 -0.00050 -0.00009 D98 -3.13530 -0.00000 0.00035 -0.00009 0.00027 -3.13504 D99 3.13994 -0.00001 -0.00052 -0.00007 -0.00058 3.13936 D100 0.00423 0.00000 0.00023 -0.00005 0.00018 0.00441 D101 -3.12280 0.00001 0.00404 -0.00096 0.00308 -3.11972 D102 0.01667 0.00003 0.00365 -0.00138 0.00227 0.01895 D103 -0.00433 -0.00004 0.00116 0.00025 0.00141 -0.00293 D104 3.13514 -0.00003 0.00076 -0.00017 0.00060 3.13574 D105 0.00352 0.00011 -0.00399 -0.00080 -0.00478 -0.00126 D106 3.12214 -0.00003 -0.00392 0.00118 -0.00274 3.11940 D107 -3.11454 0.00018 -0.00103 -0.00204 -0.00307 -3.11761 D108 0.00408 0.00004 -0.00096 -0.00007 -0.00103 0.00305 D109 3.14153 0.00002 -0.00030 -0.00015 -0.00045 3.14107 D110 0.00112 0.00001 -0.00037 -0.00023 -0.00060 0.00052 D111 0.00207 0.00001 0.00009 0.00027 0.00036 0.00243 D112 -3.13834 0.00000 0.00003 0.00019 0.00021 -3.13813 D113 -3.13780 0.00001 -0.00075 -0.00006 -0.00081 -3.13861 D114 0.00048 -0.00002 -0.00018 0.00013 -0.00006 0.00042 D115 0.00260 0.00002 -0.00068 0.00002 -0.00066 0.00194 D116 3.14088 -0.00001 -0.00012 0.00021 0.00009 3.14097 D117 -0.00290 -0.00002 0.00089 0.00016 0.00105 -0.00185 D118 3.13454 -0.00006 0.00066 0.00062 0.00128 3.13582 D119 -3.14114 0.00001 0.00032 -0.00003 0.00028 -3.14085 D120 -0.00369 -0.00003 0.00009 0.00043 0.00052 -0.00318 D121 3.11846 -0.00014 0.00000 0.00181 0.00182 3.12028 D122 -0.00045 -0.00001 -0.00007 -0.00014 -0.00020 -0.00065 D123 -0.01908 -0.00011 0.00023 0.00136 0.00159 -0.01749 D124 -3.13798 0.00003 0.00016 -0.00059 -0.00043 -3.13842 Item Value Threshold Converged? Maximum Force 0.000551 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.332245 0.000006 NO RMS Displacement 0.046972 0.000004 NO Predicted change in Energy=-1.153018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899757 8.109760 6.736545 2 9 0 -1.882703 10.885797 2.942874 3 9 0 2.388373 9.388151 -0.053782 4 8 0 1.161062 8.363106 4.467758 5 7 0 1.097288 11.266824 4.982299 6 7 0 2.321204 11.022452 5.519886 7 7 0 2.378397 12.868739 4.190027 8 7 0 -0.468575 7.315990 6.518555 9 7 0 3.593557 4.001726 12.064698 10 6 0 3.041911 12.013842 5.012662 11 6 0 1.156814 12.359031 4.192710 12 6 0 -0.010220 10.358515 5.186317 13 6 0 0.020335 9.152164 4.212207 14 6 0 -1.281544 8.307298 4.402067 15 6 0 -1.281213 7.082240 3.488583 16 6 0 -1.426150 7.885558 5.834509 17 6 0 -2.153437 7.390071 8.099088 18 6 0 -0.857659 7.030607 7.810429 19 6 0 2.834535 4.519803 11.341571 20 6 0 0.086677 6.389462 8.726443 21 6 0 -0.215955 6.227974 10.088293 22 6 0 0.678071 5.615746 10.948340 23 6 0 1.909950 5.148951 10.460768 24 6 0 2.225480 5.307445 9.102566 25 6 0 1.321560 5.920580 8.251314 26 6 0 0.132445 9.640110 2.777340 27 6 0 1.223621 9.278527 1.985465 28 6 0 1.322778 9.754063 0.686772 29 6 0 0.370740 10.590100 0.123417 30 6 0 -0.720193 10.960564 0.902598 31 6 0 -0.817073 10.484213 2.199845 32 1 0 4.089794 12.124598 5.256257 33 1 0 0.293747 12.741589 3.664230 34 1 0 0.999390 7.914724 5.317744 35 1 0 -2.133013 8.944975 4.145910 36 1 0 -2.704826 7.258859 9.018958 37 1 0 -1.157799 6.593826 10.484671 38 1 0 0.434517 5.498430 11.998770 39 1 0 3.176159 4.946921 8.724335 40 1 0 1.563302 6.037357 7.200548 41 1 0 1.989682 8.629780 2.390724 42 1 0 0.483680 10.941665 -0.895465 43 1 0 -1.493315 11.615964 0.518370 44 1 0 -0.936017 10.925929 5.071310 45 1 0 0.045540 9.994962 6.214973 46 1 0 -0.409281 6.456408 3.693195 47 1 0 -2.181440 6.483874 3.644837 48 1 0 -1.249798 7.383739 2.438426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809649 0.000000 3 F 8.700985 5.428165 0.000000 4 O 4.658522 4.237185 4.795971 0.000000 5 N 5.387096 3.631085 5.527967 2.949643 0.000000 6 N 6.101023 4.932799 5.808720 3.086264 1.358929 7 N 7.549275 4.862553 5.488580 4.675443 2.198878 8 N 2.566756 5.246787 7.460001 2.820982 4.518972 9 N 9.350310 12.672314 13.316291 9.091324 10.448608 10 C 7.315535 5.459701 5.743712 4.142751 2.083391 11 C 6.401810 3.601551 5.326872 4.005382 1.349040 12 C 3.976120 2.969387 5.844099 2.422784 1.446797 13 C 3.998228 2.870234 4.884870 1.410381 2.494926 14 C 2.847354 3.023126 5.872914 2.444126 3.841133 15 C 3.771569 3.889297 5.597449 2.926450 5.039762 16 C 1.742255 4.191829 7.174981 2.964747 4.304296 17 C 1.712154 6.235378 9.544090 5.011912 5.942289 18 C 2.547148 6.293353 8.828394 4.126043 5.455792 19 C 8.183897 11.546269 12.399756 8.051137 9.432957 20 C 3.979687 7.585852 9.559409 4.815181 6.231261 21 C 4.688084 8.690822 10.937593 6.168094 7.292860 22 C 6.063017 9.920609 11.755971 7.055438 8.228249 23 C 6.765317 10.188933 11.347047 6.841623 8.252419 24 C 6.302308 9.270221 10.025837 5.652566 7.332368 25 C 4.990646 7.943564 9.062933 4.506328 6.270493 26 C 5.216467 2.374859 3.628766 2.355059 2.904990 27 C 6.398517 3.626182 2.350998 2.646448 3.598652 28 C 7.558657 4.079942 1.348259 4.031968 4.559698 29 C 7.783425 3.621433 2.355191 4.945443 4.959290 30 C 6.849271 2.349414 3.612523 4.795442 4.476716 31 C 5.527861 1.359753 4.068792 3.681784 3.466887 32 H 8.195365 6.523580 6.211239 4.831980 3.125048 33 H 6.410260 2.949789 5.427396 4.535306 2.134927 34 H 4.153840 4.772184 5.740519 0.974506 3.370265 35 H 2.827873 2.297116 6.186821 3.360519 4.065142 36 H 2.443653 7.123859 10.620225 6.072715 6.842110 37 H 4.402377 8.707767 11.464841 6.686607 7.562965 38 H 6.754809 10.788998 12.814503 8.090140 9.107387 39 H 7.132434 9.710181 9.869168 5.818023 7.633198 40 H 4.942575 7.315060 8.033298 3.610962 5.699572 41 H 6.562255 4.515511 2.590308 2.252065 3.803501 42 H 8.815606 4.509516 2.598016 5.989321 5.918644 43 H 7.275798 2.561832 4.511985 5.764066 5.172985 44 H 3.815769 2.329821 6.299436 3.366017 2.063604 45 H 3.535647 3.901069 6.719701 2.638201 2.059926 46 H 4.265914 4.727942 5.519223 2.588711 5.203042 47 H 3.566250 4.467541 6.557271 3.921866 5.951090 48 H 4.660826 3.594362 4.844074 3.299939 5.201774 6 7 8 9 10 6 N 0.000000 7 N 2.276087 0.000000 8 N 4.745321 6.660354 0.000000 9 N 9.682151 11.921031 7.631839 0.000000 10 C 1.326479 1.359349 6.054836 10.687821 0.000000 11 C 2.214417 1.323660 5.786511 11.736714 2.084484 12 C 2.446961 3.605456 3.352895 10.035342 3.476459 13 C 3.240679 4.401577 2.988279 10.047714 4.237907 14 C 4.647728 5.852082 2.474496 10.050894 5.727439 15 C 5.712169 6.882466 3.145751 10.334539 6.732973 16 C 4.897118 6.481589 1.307393 8.893642 6.138545 17 C 6.314182 8.113820 2.311349 7.761114 7.609003 18 C 5.593441 7.593625 1.379046 6.861943 6.918582 19 C 8.742996 11.002608 6.480022 1.169372 9.811152 20 C 6.061330 8.234809 2.457952 5.398467 7.359295 21 C 7.091865 9.253106 3.740405 4.834743 8.357750 22 C 7.835846 10.058420 4.881457 3.514452 9.041883 23 C 7.686317 9.956745 5.088662 2.592923 8.836850 24 C 6.745819 9.018292 4.239021 3.514365 7.897444 25 C 5.872741 8.117134 2.855557 4.835894 7.111703 26 C 3.771352 4.178999 4.445161 11.402881 4.369927 27 C 4.091222 4.368435 5.221492 11.621194 4.466772 28 C 5.095553 4.805032 6.569843 12.950020 5.174490 29 C 5.754400 5.075450 7.233398 14.013830 5.750384 30 C 5.529310 4.904037 6.699642 13.842917 5.670578 31 C 4.600125 4.456211 5.367527 12.601255 5.014326 32 H 2.100509 2.149296 6.744987 10.610475 1.081510 33 H 3.241832 2.153693 6.177818 12.563511 3.146473 34 H 3.383199 5.264568 1.988806 8.219650 4.589961 35 H 5.103310 5.979188 3.324664 10.951553 6.078573 36 H 7.188124 8.979337 3.355011 7.717194 8.466715 37 H 7.507682 9.565655 4.089820 5.638338 8.772515 38 H 8.720685 10.912222 5.843958 3.496284 9.902261 39 H 6.921815 9.162509 4.874632 3.496518 7.983477 40 H 5.315093 7.509687 2.495704 5.650282 6.533873 41 H 3.953029 4.621402 4.980769 10.843296 4.408358 42 H 6.673810 5.758975 8.307828 15.026640 6.526874 43 H 6.318067 5.480936 7.452656 14.736708 6.397284 44 H 3.289381 3.941638 3.917229 10.833702 4.124428 45 H 2.591820 4.219150 2.744698 9.095416 3.807843 46 H 5.625044 7.009706 2.953821 9.598450 6.673590 47 H 6.662455 7.864849 3.447401 10.507412 7.728835 48 H 5.957154 6.805669 4.154799 11.294301 6.817867 11 12 13 14 15 11 C 0.000000 12 C 2.520176 0.000000 13 C 3.402346 1.550840 0.000000 14 C 4.733493 2.537479 1.563564 0.000000 15 C 5.855279 3.902781 2.549950 1.528143 0.000000 16 C 5.420256 2.922418 2.515646 1.500222 2.483887 17 C 7.134992 4.678597 4.789374 3.907617 4.702371 18 C 6.748191 4.321930 4.268381 3.664225 4.342857 19 C 10.741251 8.948203 8.955798 8.913133 9.229024 20 C 7.572033 5.319329 5.292943 4.924465 5.457677 21 C 8.615815 6.413506 6.567733 6.147539 6.739490 22 C 9.557177 7.494565 7.636384 7.344265 7.850947 23 C 9.583372 7.658096 7.657733 7.541131 7.907749 24 C 8.658730 6.771164 6.600011 6.587339 6.853000 25 C 7.612691 5.555457 5.333920 5.223914 5.550449 26 C 3.231894 2.517862 1.519705 2.532882 3.007823 27 C 3.790238 3.596413 2.534214 3.613738 3.654755 28 C 4.370928 4.731612 3.806223 4.762251 4.665786 29 C 4.506238 5.082492 4.348407 5.123287 5.134041 30 C 4.037784 4.383694 3.843462 4.427326 4.695046 31 C 3.373823 3.096099 2.554448 3.131209 3.667382 32 H 3.128652 4.464757 5.146446 6.644749 7.576132 33 H 1.081908 2.843974 3.641292 4.763285 5.877039 34 H 4.587194 2.647394 1.926660 2.489023 3.039738 35 H 4.741406 2.754414 2.164309 1.094188 2.151145 36 H 8.013531 5.617642 5.840887 4.943748 5.713398 37 H 8.842160 6.600180 6.875820 6.320552 7.014202 38 H 10.417491 8.380198 8.611148 8.279160 8.824707 39 H 8.919235 7.208046 6.928390 7.060117 7.200059 40 H 7.012552 5.020508 4.583989 4.591000 4.791840 41 H 4.224705 3.847527 2.732949 3.853623 3.781393 42 H 5.324619 6.129606 5.431879 6.174119 6.101630 43 H 4.590872 5.056726 4.691042 5.106389 5.424187 44 H 2.684336 1.091919 2.190641 2.724794 4.171106 45 H 3.303528 1.092434 2.173020 2.809980 4.204453 46 H 6.127245 4.197035 2.778677 2.165442 1.092610 47 H 6.779497 4.701404 3.505637 2.169812 1.092184 48 H 5.798519 4.235180 2.808356 2.170220 1.093032 16 17 18 19 20 16 C 0.000000 17 C 2.429562 0.000000 18 C 2.226742 1.375347 0.000000 19 C 7.733659 6.605452 5.692574 0.000000 20 C 3.590296 2.532371 1.463530 4.229095 0.000000 21 C 4.723012 3.010190 2.498934 3.714033 1.404386 22 C 5.977546 4.391344 3.769189 2.450726 2.425945 23 C 6.326204 5.206848 4.269027 1.423551 2.805544 24 C 5.537262 4.951688 3.760938 2.450402 2.426254 25 C 4.153552 3.776000 2.485062 3.714964 1.403757 26 C 3.854084 6.213609 5.755154 10.337548 6.779428 27 C 4.876145 7.235135 6.581418 10.619662 7.421598 28 C 6.127570 8.521441 7.932087 11.966939 8.802545 29 C 6.569622 8.956729 8.559737 12.990988 9.578001 30 C 5.854723 8.160397 7.948684 12.770734 9.097173 31 C 4.509409 6.794163 6.588451 11.509977 7.757591 32 H 6.980651 8.335189 7.546511 9.820369 7.807620 33 H 5.590098 7.368543 7.150665 11.532343 8.125170 34 H 2.480149 4.236915 3.231682 7.154002 3.844307 35 H 2.115038 4.248030 4.326664 9.799807 5.695520 36 H 3.488335 1.080466 2.219160 6.601627 2.938351 37 H 4.833693 2.704867 2.726249 4.579801 2.163758 38 H 6.867210 5.048101 4.643219 2.673893 3.409260 39 H 6.178020 5.896143 4.631270 2.673773 3.409667 40 H 3.770774 4.056027 2.686922 4.589888 2.152384 41 H 4.907283 7.161545 6.327551 9.885512 6.984396 42 H 7.634120 10.023482 9.637850 14.018270 10.651820 43 H 6.494749 8.704092 8.637341 13.646518 9.858253 44 H 3.172784 4.811636 4.762608 9.724797 5.914848 45 H 2.600041 3.894977 3.485491 8.002366 4.394178 46 H 2.767981 4.829669 4.181191 8.530559 5.058067 47 H 2.707368 4.545583 4.404936 9.394535 5.565607 48 H 3.437485 5.732338 5.397860 10.205386 6.504915 21 22 23 24 25 21 C 0.000000 22 C 1.383396 0.000000 23 C 2.412986 1.404688 0.000000 24 C 2.789200 2.428251 1.403350 0.000000 25 C 2.415147 2.789435 2.413152 1.384788 0.000000 26 C 8.075525 9.124607 9.075523 7.947407 6.724083 27 C 8.776906 9.697768 9.452788 8.211354 7.109589 28 C 10.158229 11.083370 10.820482 9.561008 8.480441 29 C 10.893628 11.917114 11.782873 10.581665 9.421846 30 C 10.345466 11.464691 11.491349 10.386251 9.141871 31 C 8.983570 10.122924 10.205122 9.148968 7.875326 32 H 8.755469 9.295420 8.972085 8.046325 7.424509 33 H 9.162727 10.197235 10.317616 9.411354 8.283955 34 H 5.203876 6.090333 5.910103 4.756688 3.561774 35 H 6.809488 8.078305 8.404331 7.536347 6.159170 36 H 2.898393 4.226858 5.275101 5.303105 4.311850 37 H 1.085372 2.131208 3.391064 3.874476 3.404168 38 H 2.145989 1.084659 2.159742 3.410574 3.874078 39 H 3.874005 3.410860 2.158541 1.084816 2.147394 40 H 3.397229 3.873930 3.396832 2.142178 1.084520 41 H 8.359789 9.167197 8.789092 7.492819 6.490968 42 H 11.972941 12.987644 12.827853 11.607710 10.467898 43 H 11.056469 12.227093 12.339195 11.283407 10.007963 44 H 6.910817 8.083489 8.397575 7.603516 6.345281 45 H 5.409361 6.479382 6.707207 5.921414 4.730275 46 H 6.402097 7.384184 7.272436 6.125633 4.905035 47 H 6.741420 7.891235 8.060918 7.112787 5.814459 48 H 7.805453 8.902871 8.907091 7.797393 6.522452 26 27 28 29 30 26 C 0.000000 27 C 1.395877 0.000000 28 C 2.408392 1.386568 0.000000 29 C 2.828881 2.432047 1.386616 0.000000 30 C 2.446476 2.789312 2.382427 1.390863 0.000000 31 C 1.395562 2.379930 2.720565 2.394507 1.385332 32 H 5.289454 5.197418 5.844314 6.521663 6.591304 33 H 3.229825 3.959258 4.341599 4.143934 3.439003 34 H 3.190957 3.607537 4.993361 5.876553 5.632727 35 H 2.736513 4.005718 4.956083 5.015543 4.071577 36 H 7.257980 8.305527 9.585039 9.984334 9.138747 37 H 8.387344 9.225794 10.589579 11.209916 10.539261 38 H 10.113334 10.732105 12.118610 12.921036 12.421484 39 H 8.164372 8.245458 9.547044 10.662628 10.607781 40 H 5.881493 6.149606 7.503401 8.499145 8.313632 41 H 2.149318 1.082569 2.147609 3.406539 3.871755 42 H 3.912404 3.407829 2.148943 1.083731 2.163954 43 H 3.413215 3.872689 3.380150 2.164044 1.083927 44 H 2.838528 4.111011 5.069478 5.128552 4.174439 45 H 3.456993 4.448583 5.678942 6.129193 5.453445 46 H 3.356817 3.680634 4.786767 5.517170 5.307685 47 H 4.008546 4.707233 5.632391 5.981231 5.449392 48 H 2.667708 3.148523 3.912145 4.273893 3.928476 31 32 33 34 35 31 C 0.000000 32 H 6.009148 0.000000 33 H 2.911030 4.162355 0.000000 34 H 4.429797 5.222779 5.150793 0.000000 35 H 2.808580 7.075748 4.531607 3.499509 0.000000 36 H 7.776042 9.165162 8.229513 5.277344 5.188116 37 H 9.159124 9.244620 9.296257 5.752857 6.830727 38 H 11.065416 10.135513 11.042994 7.126967 8.951999 39 H 9.443329 8.023799 9.729841 5.015081 8.070546 40 H 7.102657 6.871531 7.685313 2.717987 5.607834 41 H 3.369455 4.983523 4.626552 3.171660 4.491842 42 H 3.388534 7.228214 4.905775 6.930533 6.020741 43 H 2.136708 7.340122 3.789071 6.553376 4.549994 44 H 2.907675 5.170086 2.605536 3.588020 2.492658 45 H 4.135785 4.670169 3.756575 2.458097 3.182701 46 H 4.315044 7.403596 6.324444 2.598115 3.060910 47 H 4.466790 8.587364 6.729482 3.868285 2.512058 48 H 3.139603 7.676403 5.708913 3.692054 2.476495 36 37 38 39 40 36 H 0.000000 37 H 2.232460 0.000000 38 H 4.672672 2.455169 0.000000 39 H 6.325966 4.959260 4.306121 0.000000 40 H 4.797458 4.301106 4.958581 2.472304 0.000000 41 H 8.237191 8.919850 10.224403 7.421981 5.480590 42 H 11.046512 12.292504 13.996160 11.650191 9.526974 43 H 9.628713 11.165195 13.150677 11.559324 9.225793 44 H 5.670980 6.936914 8.906503 8.124230 5.888835 45 H 4.786763 5.589818 7.336375 6.448286 4.351735 46 H 5.854674 6.833982 8.403112 6.359741 4.045765 47 H 5.454879 6.916882 8.809229 7.541047 5.183199 48 H 6.740631 8.085449 9.888958 8.064728 5.692459 41 42 43 44 45 41 H 0.000000 42 H 4.290908 0.000000 43 H 4.955226 2.522324 0.000000 44 H 4.584490 6.133367 4.638533 0.000000 45 H 4.502032 7.186553 6.119396 1.771474 0.000000 46 H 3.489270 6.478481 6.154320 4.706726 4.368935 47 H 4.855509 6.898486 6.048690 4.828846 4.888024 48 H 3.471185 5.174805 4.653776 4.424663 4.770608 46 47 48 46 H 0.000000 47 H 1.773031 0.000000 48 H 1.772247 1.770069 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392781 0.0703313 0.0647256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2663853899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.014634 -0.003568 0.000921 Rot= 1.000000 -0.000041 -0.000073 -0.000509 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2356 81. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28986156 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 0.000036979 -0.000009442 2 9 0.000026342 0.000197464 -0.000165923 3 9 -0.000016581 -0.000003746 -0.000005305 4 8 -0.000088428 0.000048983 -0.000163131 5 7 0.000038394 -0.000276213 -0.000052891 6 7 0.000050546 0.000084393 -0.000037994 7 7 -0.000066839 0.000022807 -0.000132810 8 7 -0.000046468 0.000040430 -0.000000400 9 7 0.000004163 0.000055214 0.000002184 10 6 -0.000026170 -0.000049578 0.000006648 11 6 0.000030407 -0.000032426 0.000010994 12 6 0.000010417 -0.000053887 -0.000029090 13 6 -0.000028790 0.000049429 0.000162847 14 6 -0.000001294 0.000066379 0.000047376 15 6 0.000010907 -0.000015259 0.000004254 16 6 0.000012864 -0.000040828 -0.000023475 17 6 -0.000022890 -0.000038093 -0.000012963 18 6 0.000035588 0.000001431 0.000022516 19 6 -0.000002928 -0.000099991 -0.000010743 20 6 0.000019856 -0.000005198 -0.000001501 21 6 0.000004373 -0.000000828 -0.000020062 22 6 0.000032163 -0.000005009 -0.000025325 23 6 -0.000004065 0.000042970 0.000024238 24 6 -0.000004603 0.000005158 0.000017012 25 6 -0.000034415 0.000002448 0.000005044 26 6 0.000027237 -0.000011416 0.000093303 27 6 0.000090494 0.000079645 0.000126987 28 6 -0.000017483 0.000017999 0.000036072 29 6 0.000024257 0.000004946 -0.000000401 30 6 -0.000002906 -0.000021300 0.000003883 31 6 -0.000068080 -0.000136261 -0.000022639 32 1 -0.000010680 0.000019656 0.000010203 33 1 -0.000054971 0.000044504 0.000155777 34 1 -0.000022089 0.000044127 0.000024816 35 1 -0.000004969 -0.000047403 0.000007519 36 1 0.000006457 -0.000011914 -0.000004042 37 1 0.000001254 0.000004398 0.000002586 38 1 0.000009213 -0.000002257 0.000001944 39 1 0.000002291 0.000000827 0.000004222 40 1 0.000010653 0.000004561 -0.000003645 41 1 -0.000000917 -0.000017365 -0.000000921 42 1 -0.000006008 0.000000200 0.000004271 43 1 -0.000002644 0.000001805 -0.000001911 44 1 0.000048656 -0.000003032 -0.000037663 45 1 0.000031846 0.000002862 -0.000017116 46 1 0.000010953 -0.000000197 -0.000000180 47 1 -0.000006212 -0.000005189 0.000005324 48 1 0.000000389 -0.000002226 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276213 RMS 0.000052990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636473 RMS 0.000087009 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 6.54D-05 DEPred=-1.15D-04 R=-5.67D-01 Trust test=-5.67D-01 RLast= 1.75D-01 DXMaxT set to 1.25D-01 ITU= -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- -0.02357 0.00012 0.00161 0.00296 0.00427 Eigenvalues --- 0.00781 0.00966 0.01212 0.01256 0.01460 Eigenvalues --- 0.01585 0.01662 0.01755 0.01813 0.02001 Eigenvalues --- 0.02046 0.02060 0.02122 0.02132 0.02150 Eigenvalues --- 0.02162 0.02172 0.02174 0.02201 0.02208 Eigenvalues --- 0.02216 0.02224 0.02230 0.02237 0.02244 Eigenvalues --- 0.02255 0.02260 0.02338 0.02431 0.02485 Eigenvalues --- 0.02576 0.02731 0.04058 0.04370 0.04761 Eigenvalues --- 0.04966 0.05284 0.05543 0.05620 0.05912 Eigenvalues --- 0.06209 0.06868 0.07297 0.09623 0.12410 Eigenvalues --- 0.14288 0.15377 0.15626 0.15968 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16004 0.16022 0.16152 0.16331 Eigenvalues --- 0.17379 0.18606 0.19001 0.20291 0.22038 Eigenvalues --- 0.22344 0.22430 0.22888 0.23384 0.23469 Eigenvalues --- 0.23585 0.24151 0.24441 0.24632 0.24912 Eigenvalues --- 0.24950 0.24987 0.25036 0.25494 0.25939 Eigenvalues --- 0.27939 0.27994 0.29455 0.29968 0.30114 Eigenvalues --- 0.30393 0.31177 0.33385 0.34276 0.34443 Eigenvalues --- 0.34518 0.34548 0.34709 0.34801 0.35215 Eigenvalues --- 0.35391 0.35412 0.35436 0.35484 0.35529 Eigenvalues --- 0.35676 0.35712 0.35946 0.35998 0.36471 Eigenvalues --- 0.37195 0.39921 0.41426 0.41687 0.42277 Eigenvalues --- 0.42868 0.43376 0.44944 0.45146 0.45725 Eigenvalues --- 0.46659 0.46694 0.46862 0.46974 0.47363 Eigenvalues --- 0.47596 0.48001 0.48736 0.49576 0.51068 Eigenvalues --- 0.53107 0.53433 0.53683 0.57056 0.60066 Eigenvalues --- 0.62353 0.64998 1.22065 Use linear search instead of GDIIS. RFO step: Lambda=-2.35717800D-02 EMin=-2.35711035D-02 I= 1 Eig= -2.36D-02 Dot1= -3.94D-05 I= 1 Stepn= -3.12D-01 RXN= 3.12D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.94D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.12D-01 in eigenvector direction(s). Step.Grad= -1.97D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07588132 RMS(Int)= 0.00237967 Iteration 2 RMS(Cart)= 0.00352231 RMS(Int)= 0.00008650 Iteration 3 RMS(Cart)= 0.00002740 RMS(Int)= 0.00008477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29238 -0.00001 0.00000 0.00259 0.00259 3.29498 R2 3.23550 0.00003 0.00000 0.00303 0.00303 3.23854 R3 2.56956 -0.00005 0.00000 0.00060 0.00060 2.57016 R4 2.54784 -0.00001 0.00000 -0.00792 -0.00792 2.53992 R5 2.66523 -0.00017 0.00000 -0.00742 -0.00742 2.65781 R6 1.84155 0.00001 0.00000 -0.00167 -0.00167 1.83988 R7 2.56800 -0.00002 0.00000 0.00422 0.00420 2.57221 R8 2.54932 -0.00007 0.00000 0.00046 0.00056 2.54987 R9 2.73405 -0.00014 0.00000 -0.00480 -0.00480 2.72925 R10 2.50668 0.00002 0.00000 -0.00262 -0.00274 2.50395 R11 2.56880 0.00005 0.00000 0.00154 0.00149 2.57028 R12 2.50135 -0.00009 0.00000 0.00048 0.00057 2.50192 R13 2.47062 -0.00004 0.00000 -0.00188 -0.00188 2.46874 R14 2.60602 -0.00002 0.00000 -0.00153 -0.00153 2.60449 R15 2.20979 -0.00002 0.00000 -0.00112 -0.00112 2.20867 R16 2.04376 -0.00001 0.00000 0.00101 0.00101 2.04477 R17 2.04451 -0.00002 0.00000 -0.00251 -0.00251 2.04200 R18 2.93066 -0.00026 0.00000 -0.01362 -0.01362 2.91705 R19 2.06343 -0.00004 0.00000 0.00146 0.00146 2.06489 R20 2.06440 -0.00002 0.00000 0.00212 0.00212 2.06652 R21 2.95471 0.00000 0.00000 0.01041 0.01041 2.96512 R22 2.87183 -0.00002 0.00000 0.00746 0.00746 2.87929 R23 2.88777 0.00001 0.00000 0.00133 0.00133 2.88910 R24 2.83501 -0.00003 0.00000 0.00313 0.00313 2.83814 R25 2.06772 -0.00003 0.00000 -0.00361 -0.00361 2.06410 R26 2.06473 0.00001 0.00000 0.00107 0.00107 2.06580 R27 2.06393 0.00001 0.00000 -0.00162 -0.00162 2.06231 R28 2.06553 0.00000 0.00000 0.00040 0.00040 2.06593 R29 2.59903 0.00002 0.00000 0.00008 0.00008 2.59911 R30 2.04179 -0.00001 0.00000 0.00100 0.00100 2.04279 R31 2.76567 0.00001 0.00000 -0.00217 -0.00217 2.76350 R32 2.69012 0.00001 0.00000 -0.00051 -0.00051 2.68962 R33 2.65391 -0.00001 0.00000 0.00089 0.00089 2.65480 R34 2.65272 -0.00002 0.00000 0.00226 0.00226 2.65498 R35 2.61424 0.00001 0.00000 -0.00294 -0.00294 2.61130 R36 2.05106 0.00000 0.00000 0.00037 0.00037 2.05143 R37 2.65448 -0.00003 0.00000 0.00259 0.00259 2.65706 R38 2.04971 0.00000 0.00000 0.00122 0.00122 2.05093 R39 2.65195 -0.00001 0.00000 0.00052 0.00052 2.65246 R40 2.61687 0.00001 0.00000 -0.00315 -0.00315 2.61372 R41 2.05001 -0.00000 0.00000 0.00180 0.00180 2.05181 R42 2.04945 0.00001 0.00000 0.00119 0.00119 2.05064 R43 2.63783 -0.00001 0.00000 0.00121 0.00121 2.63904 R44 2.63723 0.00019 0.00000 0.00556 0.00557 2.64280 R45 2.62023 -0.00005 0.00000 0.00158 0.00157 2.62181 R46 2.04576 0.00001 0.00000 -0.00133 -0.00133 2.04443 R47 2.62032 -0.00007 0.00000 0.00114 0.00113 2.62145 R48 2.62835 -0.00004 0.00000 -0.00235 -0.00235 2.62600 R49 2.04796 -0.00000 0.00000 0.00009 0.00009 2.04805 R50 2.61790 0.00001 0.00000 -0.00023 -0.00022 2.61768 R51 2.04833 0.00000 0.00000 0.00016 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D64 -0.87235 0.00005 0.00000 0.00870 0.00871 -0.86364 D65 -1.86145 0.00000 0.00000 -0.01809 -0.01813 -1.87958 D66 1.27644 -0.00000 0.00000 -0.00328 -0.00329 1.27315 D67 0.21949 -0.00001 0.00000 -0.02214 -0.02213 0.19736 D68 -2.92580 -0.00001 0.00000 -0.00733 -0.00729 -2.93309 D69 -0.00773 -0.00003 0.00000 -0.00508 -0.00507 -0.01280 D70 -3.14048 -0.00002 0.00000 -0.00490 -0.00489 3.13782 D71 3.11579 -0.00001 0.00000 -0.00530 -0.00531 3.11048 D72 -0.01696 -0.00000 0.00000 -0.00513 -0.00512 -0.02208 D73 3.00797 0.00000 0.00000 -0.00469 -0.00468 3.00329 D74 -0.13460 0.00001 0.00000 -0.00043 -0.00043 -0.13502 D75 -0.14292 -0.00000 0.00000 -0.00480 -0.00480 -0.14772 D76 2.99770 0.00000 0.00000 -0.00054 -0.00055 2.99715 D77 3.13647 0.00000 0.00000 0.00232 0.00233 3.13880 D78 -0.01590 0.00000 0.00000 -0.00051 -0.00050 -0.01640 D79 -0.00416 -0.00000 0.00000 -0.00188 -0.00188 -0.00604 D80 3.12664 -0.00000 0.00000 -0.00470 -0.00471 3.12194 D81 -3.13779 -0.00000 0.00000 -0.00352 -0.00352 -3.14131 D82 -0.00280 0.00000 0.00000 -0.00015 -0.00015 -0.00295 D83 0.00285 -0.00000 0.00000 0.00063 0.00063 0.00348 D84 3.13785 0.00001 0.00000 0.00400 0.00400 -3.14134 D85 0.00268 0.00000 0.00000 -0.00192 -0.00191 0.00077 D86 3.13924 -0.00000 0.00000 0.00121 0.00121 3.14045 D87 -3.12826 0.00000 0.00000 0.00086 0.00086 -3.12740 D88 0.00830 0.00000 0.00000 0.00398 0.00399 0.01228 D89 3.14011 0.00000 0.00000 0.00965 0.00965 -3.13342 D90 0.00017 0.00000 0.00000 0.00693 0.00693 0.00709 D91 0.00352 0.00000 0.00000 0.00654 0.00654 0.01007 D92 -3.13642 0.00000 0.00000 0.00382 0.00382 -3.13260 D93 -3.14140 -0.00000 0.00000 -0.01089 -0.01089 3.13090 D94 0.00233 -0.00000 0.00000 -0.00737 -0.00737 -0.00503 D95 -0.00145 -0.00000 0.00000 -0.00816 -0.00816 -0.00961 D96 -3.14091 -0.00000 0.00000 -0.00464 -0.00464 3.13764 D97 -0.00009 0.00000 0.00000 0.00439 0.00439 0.00430 D98 -3.13504 -0.00000 0.00000 0.00099 0.00100 -3.13404 D99 3.13936 0.00000 0.00000 0.00086 0.00086 3.14021 D100 0.00441 -0.00000 0.00000 -0.00254 -0.00254 0.00187 D101 -3.11972 -0.00000 0.00000 -0.00314 -0.00314 -3.12286 D102 0.01895 0.00002 0.00000 -0.00033 -0.00032 0.01863 D103 -0.00293 -0.00002 0.00000 0.00256 0.00253 -0.00040 D104 3.13574 -0.00000 0.00000 0.00537 0.00535 3.14109 D105 -0.00126 0.00005 0.00000 -0.01835 -0.01842 -0.01968 D106 3.11940 -0.00002 0.00000 0.00412 0.00417 3.12357 D107 -3.11761 0.00009 0.00000 -0.02382 -0.02393 -3.14155 D108 0.00305 0.00002 0.00000 -0.00136 -0.00134 0.00171 D109 3.14107 0.00002 0.00000 0.00096 0.00097 -3.14114 D110 0.00052 0.00001 0.00000 -0.00009 -0.00008 0.00044 D111 0.00243 -0.00000 0.00000 -0.00187 -0.00187 0.00056 D112 -3.13813 -0.00001 0.00000 -0.00292 -0.00292 -3.14105 D113 -3.13861 -0.00000 0.00000 -0.00468 -0.00467 3.13991 D114 0.00042 -0.00001 0.00000 0.00044 0.00043 0.00084 D115 0.00194 0.00001 0.00000 -0.00363 -0.00362 -0.00168 D116 3.14097 -0.00000 0.00000 0.00149 0.00148 -3.14074 D117 -0.00185 -0.00001 0.00000 0.00474 0.00472 0.00287 D118 3.13582 -0.00002 0.00000 0.00936 0.00933 -3.13803 D119 -3.14085 0.00000 0.00000 -0.00043 -0.00044 -3.14129 D120 -0.00318 -0.00002 0.00000 0.00419 0.00418 0.00100 D121 3.12028 -0.00007 0.00000 0.02005 0.01994 3.14022 D122 -0.00065 -0.00001 0.00000 -0.00236 -0.00234 -0.00300 D123 -0.01749 -0.00005 0.00000 0.01552 0.01543 -0.00205 D124 -3.13842 0.00001 0.00000 -0.00689 -0.00685 3.13792 Item Value Threshold Converged? Maximum Force 0.000636 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.487938 0.000006 NO RMS Displacement 0.076817 0.000004 NO Predicted change in Energy=-1.187633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950851 8.073112 6.737555 2 9 0 -1.982028 10.820275 2.868676 3 9 0 2.442724 9.512967 0.010912 4 8 0 1.107879 8.346997 4.449197 5 7 0 1.124542 11.185144 4.975474 6 7 0 2.328132 10.887135 5.536992 7 7 0 2.495456 12.751457 4.268263 8 7 0 -0.518690 7.296250 6.509956 9 7 0 3.709864 4.259931 12.047199 10 6 0 3.104278 11.871695 5.108099 11 6 0 1.258033 12.284907 4.205145 12 6 0 -0.028511 10.339478 5.178441 13 6 0 -0.027100 9.141067 4.205498 14 6 0 -1.329583 8.286874 4.394939 15 6 0 -1.304226 7.059777 3.483369 16 6 0 -1.480286 7.856825 5.826019 17 6 0 -2.193946 7.370306 8.105082 18 6 0 -0.897018 7.022928 7.806758 19 6 0 2.882525 4.587402 11.289361 20 6 0 0.067539 6.403063 8.714482 21 6 0 -0.209012 6.254264 10.083789 22 6 0 0.708961 5.663917 10.931316 23 6 0 1.937152 5.205270 10.423193 24 6 0 2.227859 5.357376 9.058455 25 6 0 1.300463 5.947040 8.218661 26 6 0 0.099320 9.659262 2.778259 27 6 0 1.224775 9.343274 2.014209 28 6 0 1.348719 9.834308 0.722541 29 6 0 0.384845 10.644199 0.139977 30 6 0 -0.741946 10.966687 0.886561 31 6 0 -0.862870 10.476519 2.176498 32 1 0 4.143140 11.943671 5.402041 33 1 0 0.427601 12.734791 3.680125 34 1 0 0.963939 7.883333 5.293140 35 1 0 -2.190062 8.908046 4.136500 36 1 0 -2.738274 7.239744 9.029862 37 1 0 -1.146588 6.614653 10.495532 38 1 0 0.487210 5.554092 11.988032 39 1 0 3.177508 5.006883 8.665746 40 1 0 1.522332 6.058267 7.162272 41 1 0 1.997535 8.714381 2.435839 42 1 0 0.517206 11.007748 -0.872393 43 1 0 -1.529260 11.592758 0.482521 44 1 0 -0.934630 10.938474 5.059574 45 1 0 0.019268 9.973009 6.207653 46 1 0 -0.418790 6.455724 3.698212 47 1 0 -2.191784 6.444304 3.639655 48 1 0 -1.272710 7.353426 2.430772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842907 0.000000 3 F 8.741370 5.427181 0.000000 4 O 4.667427 4.261769 4.779087 0.000000 5 N 5.422038 3.771274 5.401912 2.886577 0.000000 6 N 6.101453 5.069700 5.695527 3.020698 1.361154 7 N 7.592534 5.073083 5.349358 4.621404 2.198383 8 N 2.563341 5.274375 7.478060 2.827812 4.492032 9 N 9.332620 12.636496 13.193644 9.011329 10.229944 10 C 7.331366 5.656059 5.655313 4.104054 2.099594 11 C 6.470473 3.798591 5.165146 3.948322 1.349336 12 C 4.013392 3.063072 5.787355 2.406899 1.444257 13 C 4.012500 2.903201 4.881894 1.406455 2.469291 14 C 2.856930 3.028743 5.912132 2.438807 3.841838 15 C 3.785227 3.870220 5.667074 2.899657 5.014374 16 C 1.743628 4.216593 7.207516 2.972289 4.311179 17 C 1.713759 6.274324 9.571066 5.022098 5.946411 18 C 2.542501 6.323112 8.839083 4.128678 5.424659 19 C 8.179082 11.550780 12.314951 8.004484 9.299778 20 C 3.975925 7.608281 9.542805 4.801441 6.161634 21 C 4.692885 8.720659 10.913922 6.153239 7.224045 22 C 6.065153 9.941611 11.707961 7.026800 8.131956 23 C 6.760253 10.196028 11.279515 6.800498 8.129999 24 C 6.291330 9.267134 9.958571 5.606910 7.200759 25 C 4.978707 7.946415 9.021515 4.472777 6.163355 26 C 5.243609 2.384981 3.629208 2.351865 2.864813 27 C 6.431108 3.632523 2.350616 2.633515 3.488785 28 C 7.600559 4.083124 1.344069 4.019710 4.467937 29 C 7.827221 3.616474 2.351852 4.936527 4.921566 30 C 6.891020 2.342652 3.608626 4.793433 4.500079 31 C 5.562307 1.360071 4.067573 3.685631 3.505171 32 H 8.190820 6.722919 6.153373 4.801748 3.141537 33 H 6.518671 3.182787 5.282423 4.506328 2.136601 34 H 4.177071 4.814807 5.722276 0.973623 3.320943 35 H 2.835736 2.303752 6.232905 3.359906 4.107999 36 H 2.448339 7.166054 10.646677 6.082876 6.850225 37 H 4.416431 8.749523 11.454721 6.681452 7.517876 38 H 6.762635 10.816306 12.765114 8.063472 9.016147 39 H 7.118740 9.696512 9.785236 5.763593 7.483561 40 H 4.924363 7.306999 7.995250 3.573630 5.587951 41 H 6.588058 4.523169 2.591564 2.231607 3.649183 42 H 8.862889 4.502989 2.592724 5.978948 5.881996 43 H 7.316711 2.548619 4.508282 5.764025 5.234066 44 H 3.884722 2.431265 6.239196 3.355615 2.075598 45 H 3.565390 3.983945 6.669661 2.630809 2.051626 46 H 4.273743 4.709686 5.579532 2.543935 5.136213 47 H 3.581366 4.448317 6.638007 3.894018 5.937845 48 H 4.677871 3.565660 4.931916 3.275428 5.186945 6 7 8 9 10 6 N 0.000000 7 N 2.261276 0.000000 8 N 4.684603 6.623409 0.000000 9 N 9.392114 11.579838 7.600064 0.000000 10 C 1.325032 1.360136 6.002149 10.317790 0.000000 11 C 2.207419 1.323959 5.775431 11.485188 2.096352 12 C 2.445865 3.607835 3.357744 9.905361 3.488123 13 C 3.220054 4.404787 2.992580 9.964069 4.251652 14 C 4.630823 5.880431 2.472282 10.008465 5.746186 15 C 5.662160 6.888313 3.135796 10.311131 6.725266 16 C 4.875486 6.495425 1.306400 8.864445 6.136189 17 C 6.277926 8.103608 2.314389 7.750464 7.570705 18 C 5.521370 7.539620 1.378235 6.843892 6.841321 19 C 8.548902 10.774852 6.461334 1.168779 9.556050 20 C 5.942526 8.121930 2.449772 5.382058 7.220367 21 C 6.969501 9.129512 3.735495 4.815593 8.203103 22 C 7.681305 9.890453 4.870325 3.495968 8.842166 23 C 7.504093 9.753964 5.071172 2.583325 8.605442 24 C 6.556599 8.814192 4.218722 3.511882 7.668753 25 C 5.714192 7.958250 2.837139 4.827966 6.930431 26 C 3.753117 4.186078 4.459969 11.318218 4.399180 27 C 4.001363 4.279147 5.238484 11.518547 4.415609 28 C 5.024603 4.732537 6.589623 12.841206 5.144517 29 C 5.741355 5.092933 7.252708 13.913898 5.795197 30 C 5.572989 5.010197 6.718967 13.760778 5.782202 31 C 4.652313 4.563899 5.386225 12.529429 5.126310 32 H 2.104456 2.157043 6.675228 10.167877 1.082043 33 H 3.236327 2.149932 6.203317 12.353317 3.154147 34 H 3.308068 5.205242 2.005866 8.141650 4.530157 35 H 5.127596 6.061620 3.320341 10.908403 6.144693 36 H 7.153465 8.969043 3.358522 7.717648 8.424405 37 H 7.410458 9.471205 4.091900 5.615827 8.644696 38 H 8.570079 10.743833 5.835775 3.473306 9.700238 39 H 6.714752 8.932047 4.852887 3.503650 7.732260 40 H 5.158373 7.356701 2.474650 5.646399 6.365385 41 H 3.800961 4.461355 4.994088 10.730910 4.281879 42 H 6.661398 5.777572 8.327507 14.921192 6.573099 43 H 6.397269 5.645597 7.470689 14.661533 6.553125 44 H 3.297905 3.959617 3.942386 10.723859 4.145603 45 H 2.572210 4.196727 2.746966 8.964377 3.785672 46 H 5.528480 6.960893 2.936386 9.569371 6.613057 47 H 6.615760 7.883244 3.429822 10.501797 7.724064 48 H 5.924674 6.834778 4.148681 11.263722 6.836729 11 12 13 14 15 11 C 0.000000 12 C 2.527290 0.000000 13 C 3.396366 1.543635 0.000000 14 C 4.766135 2.553399 1.569074 0.000000 15 C 5.864138 3.906041 2.546426 1.528846 0.000000 16 C 5.452846 2.947978 2.527274 1.501880 2.480785 17 C 7.160934 4.697906 4.799747 3.918212 4.716807 18 C 6.730846 4.319938 4.267592 3.664039 4.342680 19 C 10.586628 8.882784 8.909708 8.886000 9.196469 20 C 7.506496 5.292275 5.276036 4.915195 5.447711 21 C 8.548645 6.386235 6.551414 6.144119 6.738983 22 C 9.454120 7.449853 7.607167 7.332107 7.840489 23 C 9.447042 7.598116 7.616333 7.517160 7.880793 24 C 8.513864 6.705748 6.553804 6.556350 6.815818 25 C 7.501911 5.504782 5.298085 5.197385 5.517751 26 C 3.205095 2.497981 1.523653 2.557121 3.037177 27 C 3.668039 3.546197 2.531763 3.648095 3.710611 28 C 4.259365 4.691162 3.808471 4.801496 4.728457 29 C 4.469896 5.064567 4.354029 5.157610 5.184526 30 C 4.092751 4.395749 3.854767 4.453698 4.724776 31 C 3.447304 3.118749 2.568810 3.151800 3.684675 32 H 3.142109 4.475054 5.164998 6.658612 7.563565 33 H 1.080582 2.861908 3.660277 4.835558 5.936643 34 H 4.543576 2.651559 1.935721 2.495967 3.016303 35 H 4.826723 2.794090 2.176571 1.092277 2.151135 36 H 8.043757 5.637784 5.851493 4.956147 5.731707 37 H 8.803576 6.587555 6.870266 6.328274 7.028045 38 H 10.318497 8.338850 8.584797 8.271874 8.820750 39 H 8.749342 7.132771 6.874212 7.022250 7.152436 40 H 6.898225 4.966838 4.543887 4.556121 4.746238 41 H 4.052896 3.777257 2.722664 3.884655 3.838835 42 H 5.287849 6.112036 5.437439 6.209555 6.154409 43 H 4.701702 5.086710 4.704023 5.125988 5.440923 44 H 2.711218 1.092692 2.187173 2.762011 4.203012 45 H 3.299918 1.093555 2.168618 2.819287 4.202414 46 H 6.086714 4.174559 2.760765 2.160574 1.093176 47 H 6.806883 4.713809 3.504078 2.170002 1.091326 48 H 5.820014 4.244317 2.810135 2.175434 1.093244 16 17 18 19 20 16 C 0.000000 17 C 2.437241 0.000000 18 C 2.226862 1.375388 0.000000 19 C 7.718249 6.607174 5.687289 0.000000 20 C 3.585025 2.534017 1.462384 4.225018 0.000000 21 C 4.723658 3.016753 2.499813 3.713413 1.404857 22 C 5.972078 4.396162 3.766822 2.451828 2.423244 23 C 6.312182 5.208359 4.264052 1.423284 2.801760 24 C 5.517810 4.951078 3.755751 2.449161 2.424616 25 C 4.135768 3.774849 2.481153 3.712241 1.404954 26 C 3.877212 6.234856 5.764438 10.291203 6.770715 27 C 4.904771 7.258029 6.590875 10.554378 7.407948 28 C 6.161103 8.551240 7.945648 11.897070 8.791245 29 C 6.601457 8.989518 8.575331 12.931820 9.571314 30 C 5.883419 8.194468 7.966580 12.729898 9.097157 31 C 4.534644 6.824106 6.605171 11.478412 7.759119 32 H 6.964552 8.269266 7.443089 9.506018 7.634208 33 H 5.660340 7.431720 7.170014 11.415213 8.097233 34 H 2.501779 4.259396 3.243722 7.106251 3.834099 35 H 2.112657 4.256090 4.323937 9.775609 5.685914 36 H 3.496846 1.080998 2.221084 6.613141 2.944840 37 H 4.843418 2.717025 2.731022 4.579701 2.165875 38 H 6.866151 5.056138 4.642911 2.675849 3.407786 39 H 6.154776 5.895136 4.626452 2.673263 3.409340 40 H 3.746478 4.052291 2.683130 4.587639 2.155148 41 H 4.931933 7.177421 6.331368 9.808161 6.963364 42 H 7.667269 10.058648 9.654351 13.954349 10.644881 43 H 6.520165 8.739241 8.656068 13.613473 9.861434 44 H 3.222070 4.857244 4.783297 9.680755 5.910384 45 H 2.621553 3.908019 3.478461 7.938939 4.362457 46 H 2.759967 4.838196 4.174993 8.486156 5.040064 47 H 2.698450 4.560431 4.401815 9.365613 5.555188 48 H 3.438633 5.748631 5.399222 10.168160 6.494957 21 22 23 24 25 21 C 0.000000 22 C 1.381842 0.000000 23 C 2.412800 1.406058 0.000000 24 C 2.791784 2.430767 1.403623 0.000000 25 C 2.419009 2.790794 2.411547 1.383120 0.000000 26 C 8.065968 9.099823 9.036631 7.904288 6.694872 27 C 8.758758 9.660152 9.399020 8.155671 7.073568 28 C 10.142791 11.046291 10.764614 9.502803 8.444229 29 C 10.885935 11.889544 11.736104 10.530263 9.389717 30 C 10.347944 11.450834 11.459443 10.347171 9.117454 31 C 8.987781 10.113290 10.180087 9.116993 7.855184 32 H 8.557414 9.044434 8.688177 7.772834 7.209282 33 H 9.132876 10.131940 10.219658 9.305570 8.211807 34 H 5.194228 6.064640 5.868272 4.706969 3.524366 35 H 6.807155 8.068348 8.382539 7.506725 6.133136 36 H 2.911889 4.240541 5.285836 5.310988 4.317467 37 H 1.085570 2.129993 3.391319 3.877219 3.408505 38 H 2.145019 1.085304 2.161650 3.413353 3.876074 39 H 3.877541 3.414414 2.160199 1.085771 2.146410 40 H 3.401651 3.875923 3.396069 2.141151 1.085152 41 H 8.331396 9.118053 8.724411 7.428430 6.448652 42 H 11.964987 12.958428 12.777921 11.553129 10.434152 43 H 11.064669 12.220397 12.313934 11.249114 9.986457 44 H 6.907320 8.062239 8.359735 7.559169 6.315843 45 H 5.376392 6.430936 6.646833 5.857389 4.679106 46 H 6.392197 7.363190 7.234602 6.078101 4.863028 47 H 6.744951 7.886168 8.037395 7.076585 5.780169 48 H 7.804376 8.890485 8.876745 7.756571 6.488359 26 27 28 29 30 26 C 0.000000 27 C 1.396520 0.000000 28 C 2.411973 1.387402 0.000000 29 C 2.830575 2.431179 1.387212 0.000000 30 C 2.448593 2.788377 2.383288 1.389620 0.000000 31 C 1.398511 2.380933 2.723519 2.394228 1.385216 32 H 5.334345 5.172651 5.844306 6.595660 6.723698 33 H 3.221803 3.861755 4.243650 4.111576 3.506855 34 H 3.197829 3.598729 4.984449 5.874761 5.642255 35 H 2.765938 4.044088 5.003603 5.061281 4.110613 36 H 7.279323 8.327663 9.614929 10.018694 9.175444 37 H 8.389174 9.219630 10.587922 11.216954 10.556337 38 H 10.090729 10.694814 12.081959 12.895584 12.411674 39 H 8.110633 8.176821 9.473278 10.595614 10.554482 40 H 5.849077 6.114112 7.467179 8.463881 8.282758 41 H 2.147853 1.081867 2.147228 3.405282 3.870129 42 H 3.914116 3.406406 2.147601 1.083781 2.163578 43 H 3.414834 3.871815 3.381201 2.163539 1.084010 44 H 2.812442 4.059795 5.024213 5.101965 4.177554 45 H 3.444647 4.408490 5.645630 6.115623 5.466339 46 H 3.373041 3.724932 4.836687 5.554294 5.325279 47 H 4.040683 4.766443 5.704108 6.043664 5.489399 48 H 2.705567 3.220318 3.993084 4.338711 3.965091 31 32 33 34 35 31 C 0.000000 32 H 6.133253 0.000000 33 H 3.004331 4.170863 0.000000 34 H 4.446942 5.158054 5.140635 0.000000 35 H 2.839569 7.136249 4.658800 3.512203 0.000000 36 H 7.807845 9.090757 8.296867 5.299403 5.198919 37 H 9.176101 9.073219 9.294296 5.755759 6.840013 38 H 11.059801 9.877643 10.981226 7.104521 8.947813 39 H 9.399569 7.726787 9.598905 4.954627 8.033924 40 H 7.075880 6.678700 7.609190 2.671390 5.573007 41 H 3.369615 4.881628 4.491842 3.150100 4.523905 42 H 3.388591 7.306974 4.869920 6.926423 6.068530 43 H 2.135327 7.516710 3.918956 6.566424 4.582128 44 H 2.920732 5.187625 2.642974 3.604580 2.559455 45 H 4.157151 4.640996 3.765977 2.468903 3.210134 46 H 4.321992 7.337015 6.335881 2.548293 3.056695 47 H 4.490612 8.572065 6.814180 3.842317 2.513341 48 H 3.160116 7.696117 5.780228 3.671042 2.483522 36 37 38 39 40 36 H 0.000000 37 H 2.252197 0.000000 38 H 4.689983 2.453903 0.000000 39 H 6.333618 4.962947 4.309841 0.000000 40 H 4.799639 4.306196 4.961213 2.470920 0.000000 41 H 8.251277 8.902417 10.174129 7.345040 5.442420 42 H 11.083801 12.300293 13.969030 11.578587 9.490179 43 H 9.667858 11.188760 13.149465 11.510542 9.195753 44 H 5.718122 6.949100 8.889135 8.068328 5.854436 45 H 4.799961 5.569890 7.290993 6.378017 4.300663 46 H 5.866956 6.838019 8.387782 6.301499 3.990694 47 H 5.475921 6.937183 8.812768 7.493802 5.133470 48 H 6.760827 8.099510 9.883124 8.011592 5.645954 41 42 43 44 45 41 H 0.000000 42 H 4.288975 0.000000 43 H 4.953664 2.523104 0.000000 44 H 4.519753 6.107443 4.661661 0.000000 45 H 4.441201 7.172565 6.148062 1.777675 0.000000 46 H 3.540302 6.518239 6.161406 4.713219 4.342865 47 H 4.914551 6.965790 6.075607 4.877927 4.892354 48 H 3.542136 5.241065 4.672625 4.458415 4.774542 46 47 48 46 H 0.000000 47 H 1.773998 0.000000 48 H 1.772415 1.769915 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370152 0.0717221 0.0648862 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2810700259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.081670 -0.006666 0.003947 Rot= 0.999997 0.000209 0.000752 -0.002204 Ang= 0.27 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2394 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1369 735. Error on total polarization charges = 0.01031 SCF Done: E(RM06L) = -1795.28706652 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000862015 0.000739659 -0.000428255 2 9 0.002161851 -0.000488026 0.002174749 3 9 0.002591626 -0.000875957 -0.001324603 4 8 0.003506516 -0.002345982 -0.001336902 5 7 0.008261699 0.003991058 -0.000720565 6 7 -0.001922424 -0.002885845 0.009683050 7 7 0.000881425 0.004716259 -0.001193139 8 7 0.000684454 0.000838784 0.000276377 9 7 0.000071521 -0.008117265 0.000222053 10 6 -0.008026271 -0.003023189 -0.007350583 11 6 0.001690140 0.002479991 0.004132621 12 6 -0.000018828 -0.002330766 0.001374012 13 6 -0.002874688 -0.001558282 -0.000421307 14 6 0.000456755 0.000174130 -0.001032074 15 6 0.000848428 0.000073386 0.000198629 16 6 0.000905825 0.001351917 0.000292593 17 6 0.000653055 0.000474579 -0.002015025 18 6 0.000572860 -0.001288470 0.000271275 19 6 0.002908205 0.014297697 0.002806670 20 6 0.000309048 -0.000318320 -0.000139078 21 6 0.000176682 0.001034580 -0.001248132 22 6 0.001382236 -0.001984766 0.000792024 23 6 -0.002947210 -0.005131208 -0.002268587 24 6 0.000454651 -0.001609483 0.000623744 25 6 -0.000886639 0.001386220 0.000161254 26 6 -0.003030607 -0.002431611 -0.001712875 27 6 -0.000075910 0.000614061 -0.000789623 28 6 -0.003248533 0.001274614 0.002319119 29 6 0.001074657 -0.000221238 -0.000761667 30 6 0.000345856 0.000060497 0.000137787 31 6 -0.000838668 -0.001638053 0.001038618 32 1 -0.000668579 -0.000282247 -0.000736692 33 1 -0.000418410 -0.000537374 -0.001695154 34 1 -0.001874689 0.001227285 0.000447424 35 1 -0.000361142 0.001334422 -0.000653563 36 1 0.000177683 0.000139848 -0.000439038 37 1 -0.000010480 0.000037485 -0.000336512 38 1 0.000166068 -0.000253956 -0.000425952 39 1 -0.000618649 -0.000112819 0.000366691 40 1 -0.000336939 0.000012953 0.000604477 41 1 0.000430335 -0.000200289 0.000141158 42 1 -0.000141636 0.000108700 -0.000046832 43 1 0.000091907 -0.000008010 0.000013558 44 1 0.000658219 0.001021319 -0.000307639 45 1 -0.001251187 0.000386536 -0.000410294 46 1 -0.000650933 -0.000251943 -0.000444963 47 1 -0.000437504 -0.000342515 -0.000022285 48 1 0.000040242 0.000461632 0.000183455 ------------------------------------------------------------------- Cartesian Forces: Max 0.014297697 RMS 0.002419940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013680400 RMS 0.001744481 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 13 ITU= 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00046 0.00295 0.00432 0.00849 Eigenvalues --- 0.01032 0.01209 0.01216 0.01410 0.01588 Eigenvalues --- 0.01652 0.01766 0.01810 0.01993 0.02043 Eigenvalues --- 0.02048 0.02121 0.02132 0.02153 0.02160 Eigenvalues --- 0.02173 0.02181 0.02197 0.02208 0.02213 Eigenvalues --- 0.02230 0.02234 0.02239 0.02244 0.02258 Eigenvalues --- 0.02259 0.02316 0.02410 0.02472 0.02604 Eigenvalues --- 0.02821 0.04140 0.04352 0.04475 0.04976 Eigenvalues --- 0.05431 0.05538 0.05659 0.05728 0.06167 Eigenvalues --- 0.07101 0.07544 0.07877 0.09458 0.12455 Eigenvalues --- 0.13871 0.15477 0.15903 0.15963 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16012 0.16022 0.16274 0.16939 Eigenvalues --- 0.18552 0.19013 0.19405 0.20775 0.22031 Eigenvalues --- 0.22409 0.22578 0.23101 0.23393 0.23546 Eigenvalues --- 0.23779 0.24041 0.24532 0.24770 0.24945 Eigenvalues --- 0.24990 0.25029 0.25256 0.25889 0.26324 Eigenvalues --- 0.27749 0.28594 0.29510 0.29859 0.30200 Eigenvalues --- 0.31296 0.32287 0.33545 0.34159 0.34448 Eigenvalues --- 0.34506 0.34551 0.34618 0.34833 0.35188 Eigenvalues --- 0.35393 0.35438 0.35449 0.35478 0.35535 Eigenvalues --- 0.35613 0.35687 0.35939 0.36019 0.36528 Eigenvalues --- 0.37946 0.41247 0.41464 0.42279 0.42544 Eigenvalues --- 0.42848 0.43784 0.45133 0.45211 0.45739 Eigenvalues --- 0.46682 0.46765 0.47049 0.47127 0.47527 Eigenvalues --- 0.47634 0.48033 0.48654 0.50804 0.51855 Eigenvalues --- 0.53406 0.53745 0.53773 0.57728 0.61114 Eigenvalues --- 0.63103 0.65946 1.22492 RFO step: Lambda=-5.23116582D-03 EMin= 1.54575437D-05 Skip linear search -- no minimum in search direction. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.04801715 RMS(Int)= 0.00083223 Iteration 2 RMS(Cart)= 0.00116276 RMS(Int)= 0.00002636 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00002633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29498 -0.00096 0.00000 -0.00238 -0.00238 3.29260 R2 3.23854 -0.00046 0.00000 -0.00162 -0.00162 3.23692 R3 2.57016 -0.00080 0.00000 -0.00039 -0.00039 2.56977 R4 2.53992 0.00302 0.00000 0.00494 0.00494 2.54487 R5 2.65781 0.00179 0.00000 0.00435 0.00435 2.66217 R6 1.83988 0.00008 0.00000 0.00131 0.00131 1.84119 R7 2.57221 -0.00381 0.00000 -0.00270 -0.00271 2.56950 R8 2.54987 0.00137 0.00000 -0.00029 -0.00027 2.54961 R9 2.72925 0.00216 0.00000 0.00257 0.00257 2.73182 R10 2.50395 0.00084 0.00000 0.00174 0.00171 2.50566 R11 2.57028 0.00020 0.00000 -0.00101 -0.00102 2.56927 R12 2.50192 -0.00358 0.00000 -0.00065 -0.00062 2.50130 R13 2.46874 0.00169 0.00000 0.00119 0.00119 2.46992 R14 2.60449 0.00018 0.00000 0.00086 0.00086 2.60534 R15 2.20867 0.00247 0.00000 0.00051 0.00051 2.20918 R16 2.04477 -0.00086 0.00000 -0.00060 -0.00060 2.04417 R17 2.04200 0.00092 0.00000 0.00172 0.00172 2.04372 R18 2.91705 0.00448 0.00000 0.00714 0.00714 2.92419 R19 2.06489 0.00005 0.00000 -0.00040 -0.00040 2.06449 R20 2.06652 -0.00057 0.00000 -0.00102 -0.00102 2.06550 R21 2.96512 -0.00415 0.00000 -0.00665 -0.00665 2.95847 R22 2.87929 -0.00246 0.00000 -0.00495 -0.00495 2.87434 R23 2.88910 0.00009 0.00000 -0.00077 -0.00077 2.88833 R24 2.83814 -0.00155 0.00000 -0.00217 -0.00217 2.83597 R25 2.06410 0.00120 0.00000 0.00224 0.00224 2.06635 R26 2.06580 -0.00048 0.00000 -0.00068 -0.00068 2.06513 R27 2.06231 0.00055 0.00000 0.00120 0.00120 2.06351 R28 2.06593 -0.00005 0.00000 -0.00027 -0.00027 2.06566 R29 2.59911 0.00014 0.00000 0.00003 0.00003 2.59914 R30 2.04279 -0.00048 0.00000 -0.00062 -0.00062 2.04216 R31 2.76350 0.00147 0.00000 0.00130 0.00130 2.76481 R32 2.68962 0.00145 0.00000 0.00089 0.00089 2.69050 R33 2.65480 -0.00055 0.00000 -0.00088 -0.00088 2.65392 R34 2.65498 -0.00093 0.00000 -0.00190 -0.00190 2.65308 R35 2.61130 0.00169 0.00000 0.00193 0.00193 2.61323 R36 2.05143 -0.00011 0.00000 -0.00004 -0.00004 2.05139 R37 2.65706 -0.00143 0.00000 -0.00204 -0.00204 2.65502 R38 2.05093 -0.00077 0.00000 -0.00072 -0.00072 2.05021 R39 2.65246 -0.00024 0.00000 -0.00059 -0.00059 2.65187 R40 2.61372 0.00179 0.00000 0.00208 0.00208 2.61580 R41 2.05181 -0.00064 0.00000 -0.00113 -0.00113 2.05068 R42 2.05064 -0.00066 0.00000 -0.00069 -0.00069 2.04995 R43 2.63904 -0.00030 0.00000 -0.00092 -0.00092 2.63812 R44 2.64280 -0.00420 0.00000 -0.00315 -0.00315 2.63966 R45 2.62181 -0.00057 0.00000 -0.00109 -0.00110 2.62071 R46 2.04443 0.00048 0.00000 0.00074 0.00074 2.04518 R47 2.62145 -0.00004 0.00000 -0.00097 -0.00097 2.62048 R48 2.62600 0.00090 0.00000 0.00163 0.00163 2.62764 R49 2.04805 0.00006 0.00000 -0.00012 -0.00012 2.04793 R50 2.61768 0.00044 0.00000 0.00006 0.00006 2.61774 R51 2.04848 -0.00008 0.00000 -0.00001 -0.00001 2.04847 A1 1.56459 -0.00147 0.00000 -0.00274 -0.00274 1.56185 A2 1.87524 -0.00415 0.00000 -0.01150 -0.01150 1.86374 A3 1.90337 0.00418 0.00000 0.00725 0.00721 1.91058 A4 2.11739 -0.00128 0.00000 0.00253 0.00250 2.11989 A5 2.26068 -0.00289 0.00000 -0.01062 -0.01065 2.25003 A6 1.79439 -0.00711 0.00000 -0.01150 -0.01159 1.78281 A7 1.79247 -0.00503 0.00000 -0.00826 -0.00825 1.78422 A8 1.95588 -0.00067 0.00000 -0.00095 -0.00095 1.95493 A9 2.00235 0.00728 0.00000 0.01265 0.01256 2.01492 A10 2.12219 -0.00352 0.00000 -0.00527 -0.00528 2.11691 A11 2.15852 -0.00373 0.00000 -0.00715 -0.00716 2.15136 A12 1.93099 0.00083 0.00000 0.00106 0.00096 1.93195 A13 2.14204 -0.00046 0.00000 -0.00187 -0.00202 2.14002 A14 2.20772 -0.00024 0.00000 0.00277 0.00263 2.21035 A15 1.94473 0.00552 0.00000 0.01422 0.01419 1.95892 A16 1.90264 -0.00297 0.00000 -0.01324 -0.01322 1.88942 A17 1.86879 -0.00083 0.00000 0.00611 0.00605 1.87485 A18 1.93668 -0.00128 0.00000 -0.00250 -0.00246 1.93423 A19 1.91028 -0.00101 0.00000 -0.00149 -0.00158 1.90869 A20 1.89898 0.00049 0.00000 -0.00317 -0.00316 1.89581 A21 1.90694 0.00090 0.00000 0.00457 0.00455 1.91149 A22 1.91941 0.00092 0.00000 0.00509 0.00511 1.92452 A23 1.86227 0.00028 0.00000 0.00134 0.00130 1.86357 A24 1.92387 -0.00193 0.00000 -0.01151 -0.01149 1.91239 A25 1.90334 0.00168 0.00000 0.01193 0.01185 1.91518 A26 1.94670 -0.00171 0.00000 -0.01062 -0.01059 1.93612 A27 1.92964 0.00144 0.00000 0.00605 0.00606 1.93569 A28 1.93287 -0.00193 0.00000 -0.00291 -0.00292 1.92995 A29 1.89207 -0.00046 0.00000 -0.00713 -0.00713 1.88494 A30 1.91769 0.00071 0.00000 0.00184 0.00184 1.91953 A31 1.90545 -0.00062 0.00000 -0.00048 -0.00047 1.90497 A32 1.88519 0.00082 0.00000 0.00244 0.00242 1.88762 A33 1.91746 0.00110 0.00000 0.00469 0.00469 1.92215 A34 1.93241 0.00008 0.00000 0.00004 0.00003 1.93244 A35 1.93796 -0.00093 0.00000 -0.00358 -0.00358 1.93438 A36 1.89543 -0.00044 0.00000 -0.00125 -0.00125 1.89417 A37 1.89051 -0.00006 0.00000 0.00021 0.00022 1.89073 A38 1.88895 0.00023 0.00000 -0.00015 -0.00015 1.88880 A39 1.98267 0.00141 0.00000 0.00288 0.00287 1.98554 A40 2.14987 -0.00205 0.00000 -0.00462 -0.00463 2.14524 A41 2.15060 0.00065 0.00000 0.00182 0.00181 2.15241 A42 1.92513 0.00231 0.00000 0.00438 0.00438 1.92950 A43 2.10573 -0.00126 0.00000 -0.00276 -0.00276 2.10298 A44 2.25218 -0.00106 0.00000 -0.00160 -0.00160 2.25058 A45 1.99637 -0.00157 0.00000 -0.00349 -0.00349 1.99288 A46 2.07950 0.00284 0.00000 0.00572 0.00572 2.08522 A47 2.20728 -0.00127 0.00000 -0.00223 -0.00223 2.20505 A48 2.11772 -0.00088 0.00000 -0.00105 -0.00105 2.11667 A49 2.09133 0.00206 0.00000 0.00345 0.00345 2.09478 A50 2.07413 -0.00118 0.00000 -0.00239 -0.00239 2.07174 A51 2.10864 0.00092 0.00000 0.00171 0.00171 2.11036 A52 2.09965 -0.00079 0.00000 -0.00159 -0.00159 2.09806 A53 2.07481 -0.00013 0.00000 -0.00011 -0.00011 2.07471 A54 2.09207 0.00017 0.00000 0.00041 0.00041 2.09248 A55 2.09980 -0.00004 0.00000 0.00025 0.00025 2.10005 A56 2.09131 -0.00013 0.00000 -0.00067 -0.00067 2.09064 A57 2.09656 0.00044 0.00000 0.00032 0.00032 2.09689 A58 2.09577 0.00035 0.00000 0.00135 0.00135 2.09712 A59 2.09086 -0.00079 0.00000 -0.00167 -0.00167 2.08918 A60 2.09172 0.00049 0.00000 0.00087 0.00086 2.09259 A61 2.09189 -0.00046 0.00000 -0.00111 -0.00111 2.09078 A62 2.09956 -0.00003 0.00000 0.00026 0.00026 2.09981 A63 2.10890 0.00039 0.00000 0.00111 0.00111 2.11001 A64 2.08255 -0.00042 0.00000 -0.00122 -0.00122 2.08133 A65 2.09173 0.00003 0.00000 0.00011 0.00011 2.09183 A66 2.09717 0.00361 0.00000 0.00441 0.00440 2.10157 A67 2.14685 -0.00499 0.00000 -0.00640 -0.00640 2.14045 A68 2.03899 0.00137 0.00000 0.00191 0.00192 2.04091 A69 2.09587 -0.00071 0.00000 -0.00216 -0.00216 2.09371 A70 2.08742 0.00045 0.00000 0.00141 0.00141 2.08883 A71 2.09990 0.00026 0.00000 0.00074 0.00074 2.10064 A72 2.07262 -0.00052 0.00000 -0.00218 -0.00218 2.07044 A73 2.07463 0.00034 0.00000 -0.00002 -0.00001 2.07462 A74 2.13593 0.00018 0.00000 0.00220 0.00219 2.13813 A75 2.06380 -0.00058 0.00000 -0.00140 -0.00140 2.06240 A76 2.09817 0.00047 0.00000 0.00208 0.00208 2.10025 A77 2.12121 0.00011 0.00000 -0.00067 -0.00068 2.12053 A78 2.08170 -0.00032 0.00000 -0.00059 -0.00058 2.08112 A79 2.12082 0.00012 0.00000 -0.00059 -0.00060 2.12023 A80 2.08066 0.00019 0.00000 0.00118 0.00118 2.08183 A81 2.08847 -0.00345 0.00000 -0.00578 -0.00582 2.08265 A82 2.04465 0.00340 0.00000 0.00576 0.00573 2.05038 A83 2.15007 0.00006 0.00000 0.00004 0.00002 2.15009 A84 3.10855 0.00413 0.00000 0.02008 0.02008 3.12863 A85 2.94308 0.01368 0.00000 0.11288 0.11288 3.05595 D1 0.00524 -0.00032 0.00000 -0.00329 -0.00329 0.00196 D2 -3.12618 -0.00058 0.00000 -0.01158 -0.01157 -3.13775 D3 0.00433 0.00004 0.00000 0.00061 0.00060 0.00494 D4 -3.12073 0.00013 0.00000 -0.00030 -0.00030 -3.12103 D5 1.25976 -0.00149 0.00000 -0.00323 -0.00320 1.25656 D6 -0.85405 -0.00025 0.00000 0.00490 0.00489 -0.84916 D7 -2.96803 0.00112 0.00000 0.01400 0.01398 -2.95405 D8 0.04493 -0.00275 0.00000 -0.02205 -0.02194 0.02300 D9 3.12890 -0.00261 0.00000 -0.03638 -0.03638 3.09251 D10 -0.03418 0.00162 0.00000 0.01426 0.01432 -0.01987 D11 -3.10535 -0.00024 0.00000 -0.01424 -0.01419 -3.11954 D12 -3.11194 0.00137 0.00000 0.02948 0.02951 -3.08243 D13 0.10008 -0.00049 0.00000 0.00097 0.00100 0.10109 D14 -1.44392 -0.00090 0.00000 0.01069 0.01061 -1.43330 D15 2.69598 -0.00090 0.00000 0.01354 0.01353 2.70952 D16 0.64440 0.00054 0.00000 0.02090 0.02091 0.66532 D17 1.62703 -0.00046 0.00000 -0.00609 -0.00612 1.62092 D18 -0.51625 -0.00046 0.00000 -0.00324 -0.00320 -0.51945 D19 -2.56783 0.00097 0.00000 0.00412 0.00418 -2.56365 D20 -0.04288 0.00280 0.00000 0.02311 0.02309 -0.01978 D21 3.11489 0.00101 0.00000 0.00803 0.00799 3.12288 D22 0.02337 -0.00175 0.00000 -0.01479 -0.01483 0.00854 D23 -3.13478 0.00008 0.00000 0.00067 0.00063 -3.13415 D24 0.00743 -0.00002 0.00000 -0.00029 -0.00031 0.00713 D25 3.07532 0.00192 0.00000 0.02930 0.02939 3.10471 D26 -0.01334 0.00051 0.00000 0.00502 0.00502 -0.00832 D27 3.11808 0.00075 0.00000 0.01327 0.01330 3.13137 D28 0.01704 -0.00052 0.00000 -0.00467 -0.00465 0.01239 D29 -3.13286 -0.00048 0.00000 -0.00505 -0.00504 -3.13791 D30 1.08565 0.00125 0.00000 0.02404 0.02407 1.10972 D31 -3.08644 0.00174 0.00000 0.02603 0.02605 -3.06039 D32 -0.94378 -0.00053 0.00000 0.01320 0.01317 -0.93061 D33 -3.07389 0.00039 0.00000 0.01522 0.01524 -3.05865 D34 -0.96279 0.00088 0.00000 0.01721 0.01722 -0.94557 D35 1.17987 -0.00139 0.00000 0.00438 0.00434 1.18421 D36 -0.97791 -0.00046 0.00000 0.00875 0.00877 -0.96915 D37 1.13318 0.00003 0.00000 0.01073 0.01074 1.14393 D38 -3.00734 -0.00225 0.00000 -0.00209 -0.00214 -3.00948 D39 -0.98952 -0.00032 0.00000 -0.00910 -0.00910 -0.99862 D40 1.14030 0.00026 0.00000 -0.00462 -0.00462 1.13567 D41 -3.07761 -0.00014 0.00000 -0.00769 -0.00767 -3.08528 D42 -3.09314 -0.00078 0.00000 -0.01069 -0.01065 -3.10379 D43 -0.96333 -0.00021 0.00000 -0.00621 -0.00618 -0.96950 D44 1.10195 -0.00061 0.00000 -0.00928 -0.00923 1.09272 D45 1.07302 -0.00044 0.00000 -0.01079 -0.01083 1.06218 D46 -3.08035 0.00013 0.00000 -0.00631 -0.00636 -3.08671 D47 -1.01508 -0.00027 0.00000 -0.00938 -0.00941 -1.02448 D48 -0.03459 -0.00048 0.00000 0.01823 0.01823 -0.01637 D49 3.12736 0.00002 0.00000 0.02289 0.02288 -3.13295 D50 2.02318 0.00161 0.00000 0.03059 0.03063 2.05381 D51 -1.09805 0.00212 0.00000 0.03525 0.03528 -1.06277 D52 -2.13109 -0.00079 0.00000 0.01729 0.01727 -2.11382 D53 1.03087 -0.00029 0.00000 0.02195 0.02192 1.05279 D54 1.01165 -0.00030 0.00000 0.00394 0.00395 1.01560 D55 3.10515 -0.00009 0.00000 0.00544 0.00544 3.11059 D56 -1.07926 -0.00035 0.00000 0.00291 0.00291 -1.07634 D57 -1.12706 0.00068 0.00000 0.00232 0.00231 -1.12475 D58 0.96643 0.00089 0.00000 0.00381 0.00381 0.97024 D59 3.06522 0.00063 0.00000 0.00128 0.00128 3.06650 D60 3.09167 -0.00037 0.00000 -0.00144 -0.00144 3.09023 D61 -1.09802 -0.00016 0.00000 0.00005 0.00006 -1.09797 D62 1.00076 -0.00042 0.00000 -0.00247 -0.00247 0.99829 D63 2.26681 -0.00074 0.00000 -0.00055 -0.00055 2.26626 D64 -0.86364 -0.00103 0.00000 -0.00963 -0.00963 -0.87327 D65 -1.87958 0.00027 0.00000 0.00639 0.00638 -1.87320 D66 1.27315 -0.00002 0.00000 -0.00270 -0.00270 1.27046 D67 0.19736 0.00043 0.00000 0.00831 0.00831 0.20566 D68 -2.93309 0.00013 0.00000 -0.00078 -0.00077 -2.93386 D69 -0.01280 0.00024 0.00000 0.00207 0.00207 -0.01073 D70 3.13782 0.00018 0.00000 0.00245 0.00245 3.14027 D71 3.11048 0.00014 0.00000 0.00307 0.00307 3.11355 D72 -0.02208 0.00007 0.00000 0.00345 0.00345 -0.01863 D73 3.00329 0.00005 0.00000 0.00280 0.00281 3.00609 D74 -0.13502 -0.00011 0.00000 0.00019 0.00019 -0.13483 D75 -0.14772 0.00010 0.00000 0.00237 0.00237 -0.14536 D76 2.99715 -0.00006 0.00000 -0.00024 -0.00025 2.99690 D77 3.13880 -0.00017 0.00000 -0.00176 -0.00175 3.13705 D78 -0.01640 -0.00006 0.00000 -0.00045 -0.00045 -0.01685 D79 -0.00604 -0.00000 0.00000 0.00084 0.00084 -0.00520 D80 3.12194 0.00010 0.00000 0.00214 0.00214 3.12408 D81 -3.14131 0.00020 0.00000 0.00253 0.00253 -3.13878 D82 -0.00295 0.00006 0.00000 0.00051 0.00051 -0.00244 D83 0.00348 0.00004 0.00000 -0.00002 -0.00002 0.00346 D84 -3.14134 -0.00010 0.00000 -0.00204 -0.00204 3.13980 D85 0.00077 0.00024 0.00000 0.00105 0.00105 0.00182 D86 3.14045 -0.00005 0.00000 -0.00072 -0.00072 3.13974 D87 -3.12740 0.00014 0.00000 -0.00023 -0.00023 -3.12763 D88 0.01228 -0.00015 0.00000 -0.00199 -0.00199 0.01029 D89 -3.13342 -0.00071 0.00000 -0.00535 -0.00535 -3.13878 D90 0.00709 -0.00050 0.00000 -0.00374 -0.00374 0.00336 D91 0.01007 -0.00042 0.00000 -0.00360 -0.00360 0.00647 D92 -3.13260 -0.00022 0.00000 -0.00198 -0.00198 -3.13458 D93 3.13090 0.00074 0.00000 0.00616 0.00616 3.13706 D94 -0.00503 0.00043 0.00000 0.00411 0.00411 -0.00092 D95 -0.00961 0.00054 0.00000 0.00455 0.00455 -0.00507 D96 3.13764 0.00023 0.00000 0.00250 0.00250 3.14014 D97 0.00430 -0.00031 0.00000 -0.00267 -0.00267 0.00163 D98 -3.13404 -0.00016 0.00000 -0.00063 -0.00063 -3.13468 D99 3.14021 0.00000 0.00000 -0.00062 -0.00062 3.13959 D100 0.00187 0.00015 0.00000 0.00141 0.00142 0.00328 D101 -3.12286 0.00045 0.00000 0.00145 0.00145 -3.12140 D102 0.01863 0.00032 0.00000 0.00054 0.00055 0.01918 D103 -0.00040 -0.00010 0.00000 -0.00303 -0.00304 -0.00344 D104 3.14109 -0.00022 0.00000 -0.00394 -0.00394 3.13714 D105 -0.01968 0.00056 0.00000 0.01292 0.01289 -0.00679 D106 3.12357 -0.00042 0.00000 -0.00199 -0.00197 3.12160 D107 -3.14155 0.00102 0.00000 0.01740 0.01736 -3.12419 D108 0.00171 0.00004 0.00000 0.00249 0.00250 0.00421 D109 -3.14114 -0.00003 0.00000 0.00026 0.00026 -3.14088 D110 0.00044 0.00003 0.00000 0.00058 0.00058 0.00102 D111 0.00056 0.00009 0.00000 0.00117 0.00117 0.00173 D112 -3.14105 0.00016 0.00000 0.00149 0.00149 -3.13955 D113 3.13991 0.00016 0.00000 0.00289 0.00289 -3.14039 D114 0.00084 -0.00003 0.00000 -0.00056 -0.00057 0.00028 D115 -0.00168 0.00010 0.00000 0.00257 0.00257 0.00089 D116 -3.14074 -0.00009 0.00000 -0.00088 -0.00089 3.14156 D117 0.00287 -0.00016 0.00000 -0.00310 -0.00311 -0.00024 D118 -3.13803 -0.00034 0.00000 -0.00633 -0.00634 3.13881 D119 -3.14129 0.00004 0.00000 0.00040 0.00040 -3.14089 D120 0.00100 -0.00015 0.00000 -0.00283 -0.00284 -0.00184 D121 3.14022 -0.00086 0.00000 -0.01396 -0.01399 3.12623 D122 -0.00300 0.00009 0.00000 0.00059 0.00060 -0.00240 D123 -0.00205 -0.00068 0.00000 -0.01080 -0.01083 -0.01288 D124 3.13792 0.00027 0.00000 0.00375 0.00377 -3.14150 Item Value Threshold Converged? Maximum Force 0.013680 0.000002 NO RMS Force 0.001744 0.000001 NO Maximum Displacement 0.313233 0.000006 NO RMS Displacement 0.048198 0.000004 NO Predicted change in Energy=-5.364387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.917255 8.104961 6.740765 2 9 0 -1.928120 10.852513 2.905803 3 9 0 2.417650 9.441784 -0.024394 4 8 0 1.140370 8.358524 4.458858 5 7 0 1.109580 11.236606 4.977196 6 7 0 2.327128 10.971371 5.521313 7 7 0 2.420077 12.835031 4.227518 8 7 0 -0.489494 7.308243 6.515593 9 7 0 3.640189 4.094175 12.058906 10 6 0 3.065923 11.966704 5.050561 11 6 0 1.193553 12.338030 4.202509 12 6 0 -0.016298 10.352892 5.180319 13 6 0 0.001439 9.148911 4.208409 14 6 0 -1.300273 8.300616 4.400524 15 6 0 -1.289696 7.071912 3.491513 16 6 0 -1.447617 7.877608 5.832845 17 6 0 -2.167427 7.389121 8.104351 18 6 0 -0.872747 7.029816 7.810343 19 6 0 2.850995 4.535182 11.317718 20 6 0 0.078890 6.394167 8.721889 21 6 0 -0.211270 6.239564 10.087257 22 6 0 0.691494 5.632798 10.941167 23 6 0 1.919029 5.163797 10.444016 24 6 0 2.222550 5.318339 9.082667 25 6 0 1.310257 5.925472 8.236981 26 6 0 0.119030 9.646913 2.776030 27 6 0 1.227877 9.307630 1.998689 28 6 0 1.337202 9.786541 0.701784 29 6 0 0.377512 10.605689 0.126522 30 6 0 -0.731363 10.953762 0.889863 31 6 0 -0.838343 10.474977 2.185331 32 1 0 4.110569 12.064263 5.313862 33 1 0 0.340258 12.750985 3.681953 34 1 0 0.985093 7.901476 5.305193 35 1 0 -2.155550 8.930849 4.141733 36 1 0 -2.715217 7.260745 9.027003 37 1 0 -1.149139 6.607600 10.491447 38 1 0 0.458189 5.519894 11.994674 39 1 0 3.170808 4.957860 8.697359 40 1 0 1.542904 6.038786 7.183511 41 1 0 1.998949 8.671647 2.413733 42 1 0 0.498634 10.959972 -0.890460 43 1 0 -1.512522 11.593076 0.494724 44 1 0 -0.933535 10.934354 5.061596 45 1 0 0.035215 9.988524 6.209523 46 1 0 -0.411401 6.456412 3.701298 47 1 0 -2.184073 6.465961 3.650547 48 1 0 -1.259386 7.366958 2.439420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820204 0.000000 3 F 8.718698 5.427884 0.000000 4 O 4.662158 4.248245 4.785859 0.000000 5 N 5.397479 3.696730 5.472507 2.924548 0.000000 6 N 6.099748 4.996214 5.753494 3.060094 1.359719 7 N 7.561553 4.958238 5.439934 4.661575 2.198722 8 N 2.565051 5.259475 7.468261 2.826607 4.511734 9 N 9.347145 12.667300 13.270180 9.066119 10.371544 10 C 7.319035 5.548141 5.705317 4.132412 2.089426 11 C 6.423423 3.692296 5.268146 3.988109 1.349195 12 C 3.987949 3.012990 5.817496 2.415758 1.445618 13 C 4.002679 2.884829 4.882670 1.408758 2.485454 14 C 2.851252 3.023336 5.891106 2.442027 3.841872 15 C 3.778065 3.878606 5.632256 2.914849 5.030751 16 C 1.742368 4.201014 7.189866 2.969309 4.307465 17 C 1.712903 6.251180 9.555776 5.017059 5.943148 18 C 2.545574 6.307244 8.833312 4.129232 5.445496 19 C 8.183186 11.554606 12.365518 8.036675 9.388495 20 C 3.978512 7.598144 9.552761 4.812367 6.207598 21 C 4.690530 8.706328 10.927530 6.164073 7.268273 22 C 6.064489 9.933522 11.735907 7.046375 8.194291 23 C 6.764183 10.197387 11.319780 6.828961 8.210989 24 C 6.298203 9.274092 9.998971 5.638568 7.288311 25 C 4.986050 7.948854 9.046607 4.496979 6.234951 26 C 5.226449 2.379314 3.628789 2.352656 2.890232 27 C 6.412161 3.629026 2.350835 2.638350 3.550556 28 C 7.576108 4.081216 1.346685 4.024125 4.520360 29 C 7.801112 3.619567 2.353638 4.939720 4.946011 30 C 6.864900 2.346592 3.610849 4.793367 4.491700 31 C 5.539930 1.359863 4.068398 3.682879 3.488408 32 H 8.191608 6.613082 6.183878 4.825517 3.131181 33 H 6.446182 3.058127 5.385478 4.531829 2.136084 34 H 4.163002 4.790876 5.729683 0.974314 3.353531 35 H 2.831475 2.296092 6.207401 3.360239 4.083575 36 H 2.445487 7.140687 10.631606 6.077715 6.843791 37 H 4.408621 8.727433 11.460257 6.685785 7.545626 38 H 6.758680 10.804576 12.793698 8.081566 9.074696 39 H 7.127203 9.710207 9.835740 5.801042 7.583596 40 H 4.935395 7.315651 8.018695 3.600965 5.663297 41 H 6.573690 4.518869 2.590924 2.240031 3.733810 42 H 8.834873 4.506916 2.595687 5.982855 5.905859 43 H 7.290628 2.556258 4.510409 5.763204 5.205290 44 H 3.841904 2.375571 6.271004 3.361439 2.067074 45 H 3.542190 3.939001 6.696017 2.634975 2.056842 46 H 4.270291 4.717939 5.549482 2.569031 5.176056 47 H 3.573979 4.456679 6.598225 3.909870 5.947033 48 H 4.668485 3.579638 4.888341 3.289401 5.198700 6 7 8 9 10 6 N 0.000000 7 N 2.270633 0.000000 8 N 4.726570 6.651788 0.000000 9 N 9.579148 11.799232 7.623178 0.000000 10 C 1.325939 1.359598 6.040577 10.555729 0.000000 11 C 2.211785 1.323629 5.786343 11.647753 2.088742 12 C 2.447537 3.606212 3.358089 9.992817 3.481567 13 C 3.233250 4.408815 2.992019 10.021036 4.247380 14 C 4.641890 5.867866 2.472991 10.037586 5.738155 15 C 5.692739 6.893305 3.137075 10.323319 6.735060 16 C 4.890513 6.489389 1.307027 8.886168 6.140417 17 C 6.301240 8.107586 2.312174 7.760385 7.593935 18 C 5.569086 7.574948 1.378688 6.858198 6.892197 19 C 8.677400 10.924473 6.473727 1.169049 9.723733 20 C 6.020719 8.195441 2.454860 5.395229 7.311237 21 C 7.048497 9.206558 3.738484 4.829475 8.301110 22 C 7.781418 9.996661 4.877248 3.508776 8.969700 23 C 7.624137 9.886543 5.082533 2.591207 8.756956 24 C 6.682136 8.950538 4.231402 3.516573 7.821119 25 C 5.819792 8.065327 2.848567 4.836253 7.052101 26 C 3.763836 4.191148 4.452417 11.375555 4.386239 27 C 4.047872 4.339536 5.229659 11.584789 4.445561 28 C 5.060794 4.785051 6.578690 12.910888 5.162698 29 C 5.747912 5.095116 7.241898 13.979509 5.772874 30 C 5.550226 4.960916 6.707992 13.817089 5.723359 31 C 4.625514 4.511948 5.375971 12.580118 5.067354 32 H 2.101930 2.152207 6.724914 10.451754 1.081726 33 H 3.240050 2.151826 6.192047 12.490126 3.149196 34 H 3.357383 5.249812 1.997849 8.194981 4.573923 35 H 5.114818 6.015509 3.323222 10.939179 6.107877 36 H 7.175225 8.971007 3.356081 7.720802 8.448652 37 H 7.471892 9.526647 4.090653 5.631332 8.722958 38 H 8.666945 10.848453 5.840943 3.487395 9.827632 39 H 6.852837 9.088063 4.866437 3.502324 7.901521 40 H 5.263868 7.462993 2.487625 5.652398 6.481456 41 H 3.879882 4.560804 4.987633 10.801680 4.353010 42 H 6.667410 5.779402 8.316318 14.989817 6.549825 43 H 6.355786 5.562511 7.460378 14.714423 6.469729 44 H 3.293119 3.943978 3.931916 10.801359 4.130560 45 H 2.586984 4.209336 2.748255 9.052871 3.800208 46 H 5.585414 6.998639 2.941424 9.583588 6.653992 47 H 6.644503 7.880110 3.433588 10.499901 7.731796 48 H 5.945833 6.829023 4.148659 11.280579 6.832570 11 12 13 14 15 11 C 0.000000 12 C 2.522028 0.000000 13 C 3.404651 1.547415 0.000000 14 C 4.749642 2.543326 1.565557 0.000000 15 C 5.865496 3.903644 2.548508 1.528439 0.000000 16 C 5.434072 2.932830 2.520866 1.500729 2.481112 17 C 7.142287 4.686284 4.793663 3.911663 4.706305 18 C 6.742640 4.323582 4.269507 3.663956 4.339114 19 C 10.689142 8.929434 8.941406 8.902757 9.210310 20 C 7.549621 5.312559 5.288300 4.920451 5.448780 21 C 8.590406 6.405897 6.562804 6.145957 6.734957 22 C 9.519543 7.481151 7.626877 7.339236 7.841779 23 C 9.536894 7.640596 7.644677 7.531755 7.891396 24 C 8.611088 6.751850 6.585211 6.574703 6.831683 25 C 7.577037 5.541207 5.322871 5.212924 5.531144 26 C 3.229791 2.509447 1.521033 2.542818 3.021102 27 C 3.747176 3.572578 2.532232 3.629660 3.683087 28 C 4.334260 4.712748 3.806212 4.779637 4.695997 29 C 4.503399 5.075417 4.350337 5.137648 5.156581 30 C 4.073712 4.390943 3.848017 4.437070 4.706280 31 C 3.415930 3.108153 2.560571 3.138201 3.672966 32 H 3.133534 4.469637 5.158125 6.654054 7.576766 33 H 1.081492 2.850103 3.656076 4.797236 5.911420 34 H 4.576284 2.651002 1.930441 2.490108 3.025273 35 H 4.777977 2.770787 2.169009 1.093465 2.151310 36 H 8.020789 5.625168 5.845019 4.948505 5.719215 37 H 8.824782 6.596864 6.874494 6.323645 7.016724 38 H 10.380056 8.367702 8.602576 8.276214 8.818595 39 H 8.864543 7.185651 6.910896 7.044670 7.173991 40 H 6.977743 5.005536 4.571676 4.576521 4.766741 41 H 4.158215 3.813372 2.727396 3.869092 3.812604 42 H 5.321682 6.122749 5.433747 6.188922 6.125097 43 H 4.650319 5.072627 4.696539 5.112790 5.428749 44 H 2.689394 1.092482 2.188587 2.740089 4.184551 45 H 3.300005 1.093014 2.170380 2.811590 4.201142 46 H 6.117232 4.186426 2.770767 2.163354 1.092819 47 H 6.796633 4.706132 3.505124 2.170145 1.091961 48 H 5.816954 4.239528 2.809690 2.172400 1.093101 16 17 18 19 20 16 C 0.000000 17 C 2.432383 0.000000 18 C 2.227044 1.375404 0.000000 19 C 7.728759 6.607212 5.691322 0.000000 20 C 3.588509 2.533225 1.463072 4.228323 0.000000 21 C 4.723533 3.013295 2.499278 3.714353 1.404394 22 C 5.975777 4.393816 3.768364 2.451530 2.424903 23 C 6.321549 5.208188 4.267585 1.423753 2.804576 24 C 5.530038 4.951478 3.758833 2.450252 2.425457 25 C 4.146875 3.775466 2.483365 3.714528 1.403950 26 C 3.863799 6.222260 5.759959 10.322493 6.777552 27 C 4.889169 7.244851 6.586074 10.595049 7.416863 28 C 6.142233 8.533935 7.938200 11.940117 8.798503 29 C 6.582981 8.970439 8.566862 12.969659 9.576348 30 C 5.865902 8.174215 7.956782 12.758198 9.098739 31 C 4.519059 6.806156 6.596292 11.501863 7.760214 32 H 6.977883 8.310055 7.510760 9.711841 7.747198 33 H 5.618953 7.388888 7.158684 11.493830 8.116552 34 H 2.489389 4.246901 3.238384 7.138906 3.842785 35 H 2.114319 4.251989 4.326454 9.791943 5.692566 36 H 3.491415 1.080667 2.219974 6.607479 2.941272 37 H 4.837829 2.710334 2.728182 4.580253 2.164473 38 H 6.867245 5.051978 4.643262 2.674593 3.408715 39 H 6.169296 5.895714 4.629270 2.673428 3.409331 40 H 3.761486 4.054369 2.685224 4.589509 2.153193 41 H 4.919313 7.168452 6.329743 9.854810 6.976129 42 H 7.647986 10.038201 9.645246 13.994683 10.649884 43 H 6.504187 8.718289 8.645862 13.637864 9.861415 44 H 3.194183 4.832135 4.775429 9.716540 5.919126 45 H 2.607037 3.898576 3.484389 7.985061 4.385578 46 H 2.763518 4.831196 4.174432 8.505540 5.044859 47 H 2.701396 4.548503 4.397887 9.373651 5.553798 48 H 3.436790 5.737288 5.395365 10.185203 6.496671 21 22 23 24 25 21 C 0.000000 22 C 1.382862 0.000000 23 C 2.413033 1.404979 0.000000 24 C 2.789504 2.428382 1.403311 0.000000 25 C 2.416033 2.789470 2.412832 1.384223 0.000000 26 C 8.072990 9.116484 9.062910 7.933159 6.714919 27 C 8.769783 9.682974 9.432528 8.190638 7.096624 28 C 10.152139 11.068671 10.799045 9.538756 8.466864 29 C 10.891554 11.907341 11.766102 10.562801 9.410313 30 C 10.348247 11.461496 11.481730 10.373313 9.134115 31 C 8.987345 10.121845 10.198902 9.139650 7.870003 32 H 8.682782 9.204366 8.873430 7.954620 7.353307 33 H 9.150449 10.172912 10.285108 9.378430 8.262978 34 H 5.202054 6.082540 5.897001 4.740591 3.550451 35 H 6.809735 8.075586 8.397122 7.525344 6.149404 36 H 2.904600 4.233191 5.280280 5.306371 4.314108 37 H 1.085550 2.130825 3.391235 3.874937 3.405369 38 H 2.145773 1.084922 2.159953 3.410774 3.874373 39 H 3.874665 3.411336 2.158743 1.085173 2.147061 40 H 3.398408 3.874236 3.396759 2.141905 1.084788 41 H 8.347638 9.146648 8.763381 7.467887 6.475029 42 H 11.970651 12.977032 12.809509 11.587198 10.455386 43 H 11.062099 12.227459 12.332866 11.272792 10.001618 44 H 6.915200 8.081866 8.390882 7.594044 6.340866 45 H 5.399284 6.464634 6.690118 5.903389 4.716429 46 H 6.392773 7.369560 7.250242 6.098527 4.880412 47 H 6.736056 7.881382 8.042531 7.088250 5.791188 48 H 7.801216 8.893421 8.889871 7.775181 6.503281 26 27 28 29 30 26 C 0.000000 27 C 1.396035 0.000000 28 C 2.409551 1.386821 0.000000 29 C 2.829480 2.431684 1.386699 0.000000 30 C 2.447172 2.788883 2.382591 1.390485 0.000000 31 C 1.396846 2.380504 2.721737 2.394595 1.385251 32 H 5.311926 5.186455 5.843873 6.555277 6.652015 33 H 3.241126 3.934201 4.320096 4.152682 3.489147 34 H 3.192692 3.601275 4.986866 5.873718 5.635407 35 H 2.748019 4.022708 4.976422 5.034224 4.085969 36 H 7.266459 8.314741 9.597449 9.998610 9.153530 37 H 8.388882 9.223194 10.588912 11.213699 10.547705 38 H 10.105974 10.717233 12.103979 12.912198 12.420096 39 H 8.146330 8.219955 9.518797 10.637656 10.589371 40 H 5.871276 6.137341 7.490045 8.486214 8.302968 41 H 2.148604 1.082261 2.147480 3.406011 3.871025 42 H 3.912975 3.407229 2.148343 1.083715 2.163904 43 H 3.413776 3.872332 3.380439 2.163963 1.084004 44 H 2.826519 4.086481 5.047938 5.116817 4.176674 45 H 3.451463 4.429129 5.663141 6.123803 5.460597 46 H 3.364042 3.703451 4.810868 5.533345 5.313445 47 H 4.023372 4.737628 5.667524 6.009810 5.465537 48 H 2.685430 3.185424 3.951712 4.303290 3.942727 31 32 33 34 35 31 C 0.000000 32 H 6.066734 0.000000 33 H 2.968027 4.165329 0.000000 34 H 4.436368 5.205523 5.154460 0.000000 35 H 2.819020 7.103268 4.586272 3.503838 0.000000 36 H 7.788608 9.135237 8.249135 5.287220 5.193105 37 H 9.167593 9.178621 9.291324 5.755544 6.835877 38 H 11.066031 10.040014 11.018345 7.120303 8.951811 39 H 9.429654 7.926674 9.690155 4.994899 8.056578 40 H 7.094499 6.811377 7.665565 2.703487 5.594193 41 H 3.369628 4.937564 4.582646 3.159369 4.506998 42 H 3.388690 7.263550 4.913224 6.926555 6.040281 43 H 2.136075 7.420597 3.864191 6.557942 4.560878 44 H 2.914273 5.175260 2.612682 3.597057 2.520615 45 H 4.146548 4.660409 3.756708 2.464923 3.192786 46 H 4.316167 7.382179 6.339323 2.571164 3.059229 47 H 4.475495 8.586625 6.773090 3.852554 2.513514 48 H 3.146684 7.691782 5.752434 3.679137 2.479262 36 37 38 39 40 36 H 0.000000 37 H 2.241382 0.000000 38 H 4.680613 2.454852 0.000000 39 H 6.329078 4.960074 4.306561 0.000000 40 H 4.798254 4.302683 4.959148 2.471884 0.000000 41 H 8.243140 8.911802 10.203035 7.392524 5.467240 42 H 11.062061 12.296589 13.986521 11.622914 9.513021 43 H 9.644447 11.176828 13.153558 11.543088 9.215510 44 H 5.691595 6.946263 8.906225 8.110665 5.882335 45 H 4.789973 5.582850 7.322262 6.428751 4.338456 46 H 5.858128 6.831782 8.391266 6.327598 4.014913 47 H 5.460777 6.920193 8.803468 7.511287 5.153123 48 H 6.747369 8.088505 9.882540 8.036925 5.667739 41 42 43 44 45 41 H 0.000000 42 H 4.290113 0.000000 43 H 4.954571 2.522757 0.000000 44 H 4.553074 6.121987 4.650318 0.000000 45 H 4.471962 7.181102 6.134249 1.775052 0.000000 46 H 3.517794 6.495726 6.154665 4.709034 4.355051 47 H 4.887989 6.929198 6.057846 4.849891 4.886926 48 H 3.509931 5.204659 4.658969 4.439403 4.770983 46 47 48 46 H 0.000000 47 H 1.773425 0.000000 48 H 1.772148 1.770218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2381595 0.0708161 0.0647654 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3935882584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.051525 0.006461 -0.004870 Rot= 0.999999 -0.000197 -0.000446 0.001413 Ang= -0.17 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3507 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2791 390. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28936920 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000435480 0.000267765 -0.000073531 2 9 0.000958353 -0.000152613 0.000854861 3 9 0.001007647 -0.000360896 -0.000508147 4 8 0.001345065 -0.001206989 -0.000179057 5 7 0.003127134 0.001640166 -0.000576297 6 7 -0.000730397 -0.000948709 0.003718019 7 7 0.000362532 0.001804428 -0.000464435 8 7 0.000460372 0.000372709 0.000056791 9 7 -0.000326140 -0.003404522 -0.000281571 10 6 -0.002986987 -0.001409415 -0.002796168 11 6 0.000520761 0.001069357 0.001681243 12 6 -0.000174669 -0.000867180 0.000602431 13 6 -0.000992839 -0.000622796 -0.000143019 14 6 -0.000008034 0.000013418 -0.000483429 15 6 0.000349975 0.000030352 -0.000037849 16 6 0.000616003 0.000567532 0.000202922 17 6 0.000251989 0.000234699 -0.000730426 18 6 0.000075167 -0.000476498 -0.000012167 19 6 0.001275184 0.006251474 0.001345447 20 6 0.000031784 -0.000100504 -0.000076010 21 6 0.000002056 0.000457336 -0.000271371 22 6 0.000357620 -0.000794958 0.000508260 23 6 -0.000961875 -0.002347483 -0.000893513 24 6 0.000289649 -0.000685040 0.000070788 25 6 -0.000121135 0.000476373 0.000003248 26 6 -0.001298252 -0.000817272 -0.000616933 27 6 -0.000024225 0.000249391 -0.000362180 28 6 -0.001124137 0.000488416 0.000843189 29 6 0.000258050 -0.000029963 -0.000224587 30 6 0.000159557 0.000046265 -0.000029803 31 6 -0.000261471 -0.000639126 0.000467324 32 1 -0.000269897 -0.000134736 -0.000299138 33 1 -0.000211056 -0.000419506 -0.000667240 34 1 -0.000715381 0.000624094 0.000097112 35 1 -0.000108893 0.000470088 -0.000213117 36 1 0.000068050 0.000042639 -0.000160893 37 1 0.000045733 -0.000018916 -0.000152223 38 1 0.000009167 -0.000082496 -0.000174459 39 1 -0.000238340 -0.000043317 0.000089543 40 1 -0.000108463 -0.000003183 0.000243580 41 1 0.000155228 -0.000071125 0.000009846 42 1 -0.000059242 0.000041959 -0.000036671 43 1 0.000058482 -0.000016514 0.000010073 44 1 0.000327957 0.000253060 0.000007033 45 1 -0.000579000 0.000251716 -0.000198458 46 1 -0.000256733 -0.000114655 -0.000162220 47 1 -0.000122461 -0.000063183 -0.000027076 48 1 0.000001592 0.000178357 0.000040280 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251474 RMS 0.000981975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005845746 RMS 0.000685328 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 13 DE= 5.58D-04 DEPred=-5.36D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.39D-01 DXMaxT set to 6.25D-02 ITU= -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03025641 RMS(Int)= 0.00022029 Iteration 2 RMS(Cart)= 0.00040385 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29260 -0.00023 0.00000 -0.00197 -0.00198 3.29062 R2 3.23692 -0.00026 0.00000 -0.00224 -0.00224 3.23467 R3 2.56977 -0.00036 0.00000 -0.00307 -0.00307 2.56670 R4 2.54487 0.00118 0.00000 0.01006 0.01006 2.55492 R5 2.66217 0.00082 0.00000 0.00703 0.00703 2.66920 R6 1.84119 -0.00009 0.00000 -0.00081 -0.00081 1.84038 R7 2.56950 -0.00153 0.00000 -0.01308 -0.01308 2.55642 R8 2.54961 0.00034 0.00000 0.00288 0.00288 2.55249 R9 2.73182 0.00075 0.00000 0.00642 0.00642 2.73825 R10 2.50566 0.00032 0.00000 0.00271 0.00271 2.50837 R11 2.56927 0.00015 0.00000 0.00125 0.00125 2.57051 R12 2.50130 -0.00126 0.00000 -0.01077 -0.01078 2.49052 R13 2.46992 0.00063 0.00000 0.00537 0.00537 2.47530 R14 2.60534 0.00007 0.00000 0.00062 0.00063 2.60597 R15 2.20918 0.00088 0.00000 0.00757 0.00757 2.21675 R16 2.04417 -0.00034 0.00000 -0.00295 -0.00295 2.04122 R17 2.04372 0.00033 0.00000 0.00279 0.00279 2.04652 R18 2.92419 0.00160 0.00000 0.01372 0.01372 2.93791 R19 2.06449 -0.00014 0.00000 -0.00121 -0.00121 2.06328 R20 2.06550 -0.00030 0.00000 -0.00255 -0.00255 2.06295 R21 2.95847 -0.00175 0.00000 -0.01494 -0.01494 2.94353 R22 2.87434 -0.00081 0.00000 -0.00691 -0.00691 2.86743 R23 2.88833 0.00009 0.00000 0.00074 0.00074 2.88907 R24 2.83597 -0.00062 0.00000 -0.00528 -0.00528 2.83069 R25 2.06635 0.00041 0.00000 0.00348 0.00348 2.06983 R26 2.06513 -0.00017 0.00000 -0.00148 -0.00148 2.06365 R27 2.06351 0.00013 0.00000 0.00112 0.00112 2.06463 R28 2.06566 0.00001 0.00000 0.00009 0.00009 2.06575 R29 2.59914 0.00005 0.00000 0.00042 0.00042 2.59956 R30 2.04216 -0.00018 0.00000 -0.00152 -0.00152 2.04065 R31 2.76481 0.00054 0.00000 0.00462 0.00462 2.76943 R32 2.69050 0.00007 0.00000 0.00063 0.00063 2.69113 R33 2.65392 -0.00005 0.00000 -0.00046 -0.00046 2.65346 R34 2.65308 -0.00011 0.00000 -0.00094 -0.00094 2.65214 R35 2.61323 0.00055 0.00000 0.00472 0.00472 2.61795 R36 2.05139 -0.00010 0.00000 -0.00086 -0.00086 2.05053 R37 2.65502 -0.00036 0.00000 -0.00306 -0.00306 2.65196 R38 2.05021 -0.00023 0.00000 -0.00195 -0.00195 2.04825 R39 2.65187 0.00005 0.00000 0.00039 0.00039 2.65226 R40 2.61580 0.00060 0.00000 0.00515 0.00515 2.62095 R41 2.05068 -0.00023 0.00000 -0.00194 -0.00194 2.04874 R42 2.04995 -0.00026 0.00000 -0.00223 -0.00223 2.04772 R43 2.63812 -0.00000 0.00000 -0.00002 -0.00002 2.63810 R44 2.63966 -0.00172 0.00000 -0.01472 -0.01472 2.62493 R45 2.62071 -0.00017 0.00000 -0.00145 -0.00145 2.61926 R46 2.04518 0.00016 0.00000 0.00134 0.00134 2.04652 R47 2.62048 0.00007 0.00000 0.00057 0.00057 2.62105 R48 2.62764 0.00026 0.00000 0.00219 0.00219 2.62983 R49 2.04793 0.00004 0.00000 0.00036 0.00036 2.04828 R50 2.61774 0.00020 0.00000 0.00172 0.00172 2.61946 R51 2.04847 -0.00006 0.00000 -0.00048 -0.00048 2.04799 A1 1.56185 -0.00060 0.00000 -0.00515 -0.00516 1.55669 A2 1.86374 -0.00170 0.00000 -0.01454 -0.01454 1.84920 A3 1.91058 0.00167 0.00000 0.01430 0.01430 1.92488 A4 2.11989 -0.00040 0.00000 -0.00339 -0.00339 2.11650 A5 2.25003 -0.00127 0.00000 -0.01089 -0.01090 2.23913 A6 1.78281 -0.00270 0.00000 -0.02310 -0.02310 1.75971 A7 1.78422 -0.00194 0.00000 -0.01663 -0.01665 1.76757 A8 1.95493 -0.00042 0.00000 -0.00358 -0.00358 1.95135 A9 2.01492 0.00271 0.00000 0.02319 0.02317 2.03809 A10 2.11691 -0.00132 0.00000 -0.01125 -0.01125 2.10566 A11 2.15136 -0.00140 0.00000 -0.01193 -0.01193 2.13942 A12 1.93195 0.00029 0.00000 0.00248 0.00247 1.93442 A13 2.14002 -0.00033 0.00000 -0.00286 -0.00286 2.13716 A14 2.21035 0.00008 0.00000 0.00067 0.00067 2.21102 A15 1.95892 0.00139 0.00000 0.01192 0.01192 1.97084 A16 1.88942 -0.00094 0.00000 -0.00807 -0.00806 1.88135 A17 1.87485 -0.00003 0.00000 -0.00030 -0.00032 1.87452 A18 1.93423 -0.00031 0.00000 -0.00263 -0.00261 1.93162 A19 1.90869 -0.00015 0.00000 -0.00130 -0.00132 1.90737 A20 1.89581 0.00002 0.00000 0.00014 0.00012 1.89594 A21 1.91149 0.00039 0.00000 0.00333 0.00332 1.91481 A22 1.92452 0.00016 0.00000 0.00139 0.00140 1.92591 A23 1.86357 0.00030 0.00000 0.00254 0.00253 1.86610 A24 1.91239 -0.00058 0.00000 -0.00498 -0.00498 1.90740 A25 1.91518 0.00032 0.00000 0.00270 0.00268 1.91786 A26 1.93612 -0.00054 0.00000 -0.00465 -0.00465 1.93147 A27 1.93569 0.00049 0.00000 0.00423 0.00424 1.93993 A28 1.92995 -0.00098 0.00000 -0.00842 -0.00842 1.92153 A29 1.88494 -0.00005 0.00000 -0.00045 -0.00045 1.88450 A30 1.91953 0.00052 0.00000 0.00448 0.00449 1.92402 A31 1.90497 -0.00031 0.00000 -0.00264 -0.00265 1.90233 A32 1.88762 0.00032 0.00000 0.00272 0.00271 1.89032 A33 1.92215 0.00044 0.00000 0.00380 0.00380 1.92595 A34 1.93244 0.00000 0.00000 0.00001 0.00001 1.93245 A35 1.93438 -0.00035 0.00000 -0.00295 -0.00295 1.93143 A36 1.89417 -0.00017 0.00000 -0.00142 -0.00142 1.89275 A37 1.89073 -0.00002 0.00000 -0.00018 -0.00018 1.89055 A38 1.88880 0.00008 0.00000 0.00071 0.00070 1.88950 A39 1.98554 0.00062 0.00000 0.00534 0.00533 1.99087 A40 2.14524 -0.00084 0.00000 -0.00716 -0.00716 2.13808 A41 2.15241 0.00021 0.00000 0.00182 0.00183 2.15423 A42 1.92950 0.00087 0.00000 0.00740 0.00740 1.93691 A43 2.10298 -0.00047 0.00000 -0.00399 -0.00399 2.09899 A44 2.25058 -0.00040 0.00000 -0.00341 -0.00342 2.24716 A45 1.99288 -0.00047 0.00000 -0.00398 -0.00397 1.98890 A46 2.08522 0.00107 0.00000 0.00912 0.00911 2.09433 A47 2.20505 -0.00060 0.00000 -0.00513 -0.00514 2.19992 A48 2.11667 -0.00046 0.00000 -0.00394 -0.00394 2.11273 A49 2.09478 0.00081 0.00000 0.00689 0.00689 2.10167 A50 2.07174 -0.00035 0.00000 -0.00295 -0.00295 2.06879 A51 2.11036 0.00031 0.00000 0.00267 0.00267 2.11303 A52 2.09806 -0.00028 0.00000 -0.00239 -0.00239 2.09566 A53 2.07471 -0.00003 0.00000 -0.00027 -0.00027 2.07444 A54 2.09248 -0.00005 0.00000 -0.00041 -0.00041 2.09207 A55 2.10005 0.00001 0.00000 0.00010 0.00010 2.10015 A56 2.09064 0.00004 0.00000 0.00031 0.00031 2.09096 A57 2.09689 -0.00012 0.00000 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0.00000 0.00182 0.00181 -3.08490 D47 -1.02448 0.00001 0.00000 0.00005 0.00004 -1.02444 D48 -0.01637 -0.00014 0.00000 -0.00118 -0.00118 -0.01754 D49 -3.13295 0.00011 0.00000 0.00095 0.00094 -3.13200 D50 2.05381 0.00067 0.00000 0.00570 0.00571 2.05951 D51 -1.06277 0.00091 0.00000 0.00782 0.00783 -1.05495 D52 -2.11382 -0.00021 0.00000 -0.00177 -0.00177 -2.11559 D53 1.05279 0.00004 0.00000 0.00035 0.00035 1.05314 D54 1.01560 -0.00018 0.00000 -0.00158 -0.00157 1.01402 D55 3.11059 -0.00010 0.00000 -0.00088 -0.00087 3.10971 D56 -1.07634 -0.00022 0.00000 -0.00192 -0.00191 -1.07826 D57 -1.12475 0.00037 0.00000 0.00315 0.00314 -1.12161 D58 0.97024 0.00045 0.00000 0.00385 0.00384 0.97408 D59 3.06650 0.00033 0.00000 0.00280 0.00280 3.06930 D60 3.09023 -0.00014 0.00000 -0.00122 -0.00122 3.08901 D61 -1.09797 -0.00006 0.00000 -0.00052 -0.00052 -1.09849 D62 0.99829 -0.00018 0.00000 -0.00157 -0.00156 0.99673 D63 2.26626 -0.00023 0.00000 -0.00196 -0.00196 2.26430 D64 -0.87327 -0.00033 0.00000 -0.00284 -0.00283 -0.87610 D65 -1.87320 0.00009 0.00000 0.00075 0.00074 -1.87246 D66 1.27046 -0.00001 0.00000 -0.00013 -0.00013 1.27032 D67 0.20566 0.00021 0.00000 0.00176 0.00177 0.20743 D68 -2.93386 0.00010 0.00000 0.00089 0.00090 -2.93297 D69 -0.01073 0.00011 0.00000 0.00092 0.00092 -0.00981 D70 3.14027 0.00006 0.00000 0.00052 0.00053 3.14080 D71 3.11355 0.00006 0.00000 0.00050 0.00050 3.11405 D72 -0.01863 0.00001 0.00000 0.00010 0.00010 -0.01853 D73 3.00609 0.00002 0.00000 0.00014 0.00015 3.00624 D74 -0.13483 -0.00004 0.00000 -0.00032 -0.00032 -0.13516 D75 -0.14536 0.00006 0.00000 0.00049 0.00049 -0.14487 D76 2.99690 0.00000 0.00000 0.00002 0.00002 2.99692 D77 3.13705 -0.00006 0.00000 -0.00048 -0.00047 3.13657 D78 -0.01685 -0.00001 0.00000 -0.00006 -0.00005 -0.01691 D79 -0.00520 -0.00000 0.00000 -0.00001 -0.00001 -0.00521 D80 3.12408 0.00005 0.00000 0.00041 0.00041 3.12449 D81 -3.13878 0.00006 0.00000 0.00054 0.00054 -3.13824 D82 -0.00244 0.00001 0.00000 0.00013 0.00013 -0.00231 D83 0.00346 0.00001 0.00000 0.00008 0.00008 0.00355 D84 3.13980 -0.00004 0.00000 -0.00033 -0.00033 3.13947 D85 0.00182 0.00011 0.00000 0.00092 0.00092 0.00274 D86 3.13974 -0.00002 0.00000 -0.00018 -0.00018 3.13956 D87 -3.12763 0.00006 0.00000 0.00052 0.00052 -3.12711 D88 0.01029 -0.00007 0.00000 -0.00058 -0.00058 0.00971 D89 -3.13878 -0.00031 0.00000 -0.00266 -0.00266 -3.14144 D90 0.00336 -0.00022 0.00000 -0.00189 -0.00189 0.00147 D91 0.00647 -0.00018 0.00000 -0.00157 -0.00157 0.00490 D92 -3.13458 -0.00009 0.00000 -0.00079 -0.00079 -3.13538 D93 3.13706 0.00032 0.00000 0.00274 0.00274 3.13980 D94 -0.00092 0.00019 0.00000 0.00160 0.00160 0.00068 D95 -0.00507 0.00023 0.00000 0.00196 0.00196 -0.00310 D96 3.14014 0.00010 0.00000 0.00082 0.00082 3.14096 D97 0.00163 -0.00013 0.00000 -0.00107 -0.00107 0.00056 D98 -3.13468 -0.00008 0.00000 -0.00065 -0.00065 -3.13533 D99 3.13959 0.00001 0.00000 0.00008 0.00008 3.13967 D100 0.00328 0.00006 0.00000 0.00049 0.00049 0.00378 D101 -3.12140 0.00021 0.00000 0.00178 0.00179 -3.11961 D102 0.01918 0.00016 0.00000 0.00141 0.00142 0.02059 D103 -0.00344 -0.00006 0.00000 -0.00055 -0.00055 -0.00399 D104 3.13714 -0.00011 0.00000 -0.00092 -0.00092 3.13622 D105 -0.00679 0.00024 0.00000 0.00209 0.00208 -0.00471 D106 3.12160 -0.00019 0.00000 -0.00159 -0.00157 3.12004 D107 -3.12419 0.00047 0.00000 0.00399 0.00397 -3.12022 D108 0.00421 0.00004 0.00000 0.00032 0.00032 0.00453 D109 -3.14088 -0.00001 0.00000 -0.00011 -0.00011 -3.14099 D110 0.00102 0.00002 0.00000 0.00017 0.00018 0.00120 D111 0.00173 0.00003 0.00000 0.00026 0.00027 0.00199 D112 -3.13955 0.00006 0.00000 0.00055 0.00055 -3.13900 D113 -3.14039 0.00008 0.00000 0.00072 0.00072 -3.13967 D114 0.00028 -0.00001 0.00000 -0.00006 -0.00006 0.00022 D115 0.00089 0.00005 0.00000 0.00043 0.00043 0.00133 D116 3.14156 -0.00004 0.00000 -0.00034 -0.00034 3.14121 D117 -0.00024 -0.00008 0.00000 -0.00066 -0.00067 -0.00091 D118 3.13881 -0.00016 0.00000 -0.00139 -0.00140 3.13741 D119 -3.14089 0.00001 0.00000 0.00012 0.00012 -3.14077 D120 -0.00184 -0.00007 0.00000 -0.00061 -0.00061 -0.00245 D121 3.12623 -0.00041 0.00000 -0.00348 -0.00350 3.12273 D122 -0.00240 0.00003 0.00000 0.00029 0.00030 -0.00210 D123 -0.01288 -0.00032 0.00000 -0.00276 -0.00278 -0.01566 D124 -3.14150 0.00012 0.00000 0.00101 0.00102 -3.14049 Item Value Threshold Converged? Maximum Force 0.005846 0.000002 NO RMS Force 0.000685 0.000001 NO Maximum Displacement 0.111314 0.000006 NO RMS Displacement 0.030238 0.000004 NO Predicted change in Energy=-4.826354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886976 8.128077 6.726218 2 9 0 -1.900435 10.824628 2.961936 3 9 0 2.388403 9.451017 -0.071804 4 8 0 1.156157 8.339092 4.445235 5 7 0 1.119798 11.243109 4.984139 6 7 0 2.328570 10.984577 5.533771 7 7 0 2.396066 12.865315 4.231001 8 7 0 -0.460991 7.308688 6.499046 9 7 0 3.585153 4.035270 12.106744 10 6 0 3.043051 11.993500 5.050543 11 6 0 1.183356 12.349654 4.212152 12 6 0 -0.000863 10.344597 5.175042 13 6 0 0.017639 9.137058 4.195998 14 6 0 -1.282365 8.300394 4.386402 15 6 0 -1.286417 7.072463 3.475635 16 6 0 -1.421159 7.883782 5.818527 17 6 0 -2.135627 7.410274 8.086439 18 6 0 -0.843958 7.036928 7.795648 19 6 0 2.818375 4.524279 11.365815 20 6 0 0.096542 6.394857 8.718114 21 6 0 -0.208493 6.253644 10.081436 22 6 0 0.677773 5.641475 10.952645 23 6 0 1.903964 5.154517 10.474374 24 6 0 2.223811 5.293543 9.114878 25 6 0 1.327162 5.906595 8.252436 26 6 0 0.130515 9.633298 2.766509 27 6 0 1.227624 9.300470 1.969977 28 6 0 1.314790 9.790717 0.676452 29 6 0 0.344939 10.614308 0.124314 30 6 0 -0.751040 10.954107 0.911740 31 6 0 -0.832914 10.461395 2.204787 32 1 0 4.085686 12.103924 5.310304 33 1 0 0.319894 12.745865 3.692272 34 1 0 0.987342 7.889026 5.292229 35 1 0 -2.135205 8.937776 4.129301 36 1 0 -2.682482 7.289768 9.009768 37 1 0 -1.146018 6.636339 10.471331 38 1 0 0.430896 5.540514 12.003205 39 1 0 3.170884 4.918482 8.743727 40 1 0 1.572688 6.008160 7.201908 41 1 0 2.006514 8.661450 2.367232 42 1 0 0.447689 10.978738 -0.891304 43 1 0 -1.539353 11.596981 0.537861 44 1 0 -0.917945 10.924690 5.054335 45 1 0 0.046636 9.976985 6.201851 46 1 0 -0.414048 6.447265 3.677241 47 1 0 -2.185777 6.473734 3.637959 48 1 0 -1.259212 7.371681 2.424589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.734392 0.000000 3 F 8.705911 5.429965 0.000000 4 O 4.646971 4.209611 4.812322 0.000000 5 N 5.365865 3.658721 5.512124 2.953820 0.000000 6 N 6.064935 4.952212 5.811872 3.091610 1.352798 7 N 7.521840 4.922891 5.492869 4.697868 2.197187 8 N 2.570683 5.190855 7.475606 2.809812 4.502611 9 N 9.358931 12.641779 13.382061 9.117106 10.428922 10 C 7.274242 5.492413 5.755973 4.157098 2.065526 11 C 6.380426 3.660398 5.310980 4.017421 1.350720 12 C 3.955850 2.955781 5.834078 2.427625 1.449017 13 C 3.982065 2.837218 4.892159 1.412478 2.504271 14 C 2.842395 2.963590 5.888469 2.439539 3.845419 15 C 3.773911 3.836619 5.634372 2.917301 5.045765 16 C 1.741322 4.127759 7.187836 2.955639 4.293920 17 C 1.711715 6.162277 9.549262 4.995690 5.908696 18 C 2.551119 6.231178 8.841537 4.113558 5.427051 19 C 8.189277 11.514632 12.461009 8.075283 9.420915 20 C 3.984104 7.532886 9.584122 4.812518 6.204448 21 C 4.684577 8.628084 10.956977 6.162640 7.255450 22 C 6.062452 9.867303 11.788865 7.060622 8.197363 23 C 6.770808 10.151863 11.398090 6.859391 8.235809 24 C 6.313512 9.244512 10.084979 5.676339 7.326609 25 C 5.002328 7.911625 9.109452 4.521179 6.261241 26 C 5.200984 2.362672 3.631432 2.354789 2.913427 27 C 6.397364 3.618258 2.353495 2.656362 3.587568 28 C 7.551085 4.078000 1.352008 4.041795 4.550125 29 C 7.759623 3.624643 2.359544 4.950256 4.961219 30 C 6.808585 2.353971 3.617006 4.791794 4.490879 31 C 5.486974 1.358239 4.071930 3.671537 3.485536 32 H 8.150472 6.556301 6.235845 4.848138 3.105459 33 H 6.388490 3.025625 5.413226 4.548179 2.137063 34 H 4.138093 4.731520 5.759829 0.973888 3.370807 35 H 2.822189 2.231158 6.194814 3.360254 4.079260 36 H 2.441143 7.048624 10.623550 6.055675 6.803818 37 H 4.391138 8.631449 11.470494 6.671822 7.514355 38 H 6.749100 10.728537 12.842496 8.092030 9.069811 39 H 7.146294 9.696904 9.943326 5.851216 7.638217 40 H 4.960740 7.296459 8.088606 3.634005 5.703359 41 H 6.575066 4.505249 2.591940 2.268285 3.781459 42 H 8.790501 4.514964 2.602283 5.995690 5.919667 43 H 7.221160 2.569640 4.517091 5.757359 5.192851 44 H 3.807009 2.313749 6.275424 3.370196 2.063666 45 H 3.507064 3.873839 6.717087 2.645644 2.058537 46 H 4.270453 4.677853 5.561617 2.575727 5.201998 47 H 3.572937 4.412336 6.599217 3.911493 5.957010 48 H 4.661090 3.552851 4.884742 3.294374 5.215260 6 7 8 9 10 6 N 0.000000 7 N 2.288873 0.000000 8 N 4.714400 6.647023 0.000000 9 N 9.647582 11.891633 7.650674 0.000000 10 C 1.327372 1.360258 6.026934 10.649754 0.000000 11 C 2.218473 1.317926 5.774521 11.714187 2.070799 12 C 2.442237 3.604235 3.343867 10.035716 3.464072 13 C 3.247055 4.422447 2.979271 10.066544 4.247661 14 C 4.643291 5.864598 2.474147 10.074110 5.726198 15 C 5.710402 6.905679 3.142952 10.365943 6.741011 16 C 4.874063 6.473572 1.309871 8.911558 6.116270 17 C 6.262652 8.072058 2.309662 7.764072 7.552571 18 C 5.546617 7.561386 1.379019 6.871137 6.871102 19 C 8.717115 10.984389 6.495584 1.173053 9.783782 20 C 6.015606 8.202976 2.463776 5.405633 7.312851 21 C 7.035600 9.204646 3.743046 4.838885 8.296286 22 C 7.787045 10.015833 4.889880 3.516346 8.987634 23 C 7.653721 9.933694 5.102616 2.596871 8.802678 24 C 6.724818 9.011862 4.255767 3.519625 7.879048 25 C 5.846354 8.107914 2.870145 4.843147 7.088497 26 C 3.783535 4.209916 4.436837 11.424203 4.389787 27 C 4.092546 4.380138 5.227914 11.663375 4.476391 28 C 5.103588 4.822564 6.573924 12.997358 5.193440 29 C 5.773570 5.112634 7.225915 14.048535 5.783572 30 C 5.554106 4.957266 6.677664 13.856442 5.710093 31 C 4.620697 4.506738 5.340277 12.604093 5.046661 32 H 2.095312 2.144627 6.714139 10.561501 1.080165 33 H 3.244692 2.148252 6.168521 12.543512 3.134731 34 H 3.382259 5.279599 1.972529 8.248495 4.596853 35 H 5.107565 5.997360 3.327554 10.972541 6.082802 36 H 7.130555 8.928326 3.352477 7.711437 8.401326 37 H 7.440392 9.502011 4.086607 5.641286 8.696689 38 H 8.665596 10.859179 5.849587 3.496543 9.838896 39 H 6.914537 9.171543 4.893076 3.501651 7.981969 40 H 5.302714 7.518299 2.514208 5.656829 6.527989 41 H 3.940509 4.614961 4.999043 10.897327 4.401946 42 H 6.694725 5.795977 8.301340 15.066674 6.562865 43 H 6.347833 5.543959 7.422133 14.740390 6.443598 44 H 3.282271 3.927668 3.920646 10.838748 4.102665 45 H 2.582402 4.212663 2.732364 9.093560 3.790824 46 H 5.617460 7.028140 2.950736 9.636797 6.678189 47 H 6.657412 7.886526 3.443524 10.534232 7.733295 48 H 5.965920 6.841359 4.152388 11.328885 6.838590 11 12 13 14 15 11 C 0.000000 12 C 2.519878 0.000000 13 C 3.417591 1.554677 0.000000 14 C 4.744117 2.538300 1.557649 0.000000 15 C 5.872902 3.904804 2.545985 1.528832 0.000000 16 C 5.413682 2.913233 2.504684 1.497937 2.483050 17 C 7.100931 4.652279 4.770102 3.900083 4.700509 18 C 6.721346 4.303377 4.255629 3.662173 4.342757 19 C 10.727752 8.952646 8.973747 8.932375 9.251892 20 C 7.546155 5.306909 5.289180 4.929117 5.464001 21 C 8.575959 6.391534 6.557713 6.146203 6.743070 22 C 9.523105 7.480682 7.635913 7.350344 7.862026 23 C 9.565808 7.658212 7.670519 7.557291 7.927130 24 C 8.654939 6.781197 6.620815 6.610062 6.876578 25 C 7.606416 5.561462 5.348404 5.242721 5.568470 26 C 3.252222 2.514804 1.517377 2.529212 3.011384 27 C 3.785080 3.587733 2.538885 3.624818 3.681226 28 C 4.366533 4.719645 3.807503 4.767600 4.689415 29 C 4.519379 5.069731 4.343731 5.115437 5.141725 30 C 4.072120 4.371500 3.831303 4.404290 4.682665 31 C 3.414730 3.086806 2.538155 3.103445 3.647682 32 H 3.112851 4.451226 5.156838 6.643524 7.585585 33 H 1.082970 2.840349 3.656307 4.776114 5.900395 34 H 4.593711 2.649549 1.923443 2.478168 3.022709 35 H 4.760318 2.761908 2.163076 1.095305 2.151072 36 H 7.972720 5.588218 5.820268 4.935303 5.711641 37 H 8.788928 6.566066 6.854743 6.309836 7.010683 38 H 10.374540 8.359990 8.605719 8.280573 8.832637 39 H 8.927919 7.227601 6.958533 7.089079 7.229105 40 H 7.021735 5.038744 4.609087 4.618739 4.815842 41 H 4.205255 3.840097 2.743395 3.876098 3.820580 42 H 5.335343 6.115872 5.427464 6.166100 6.110341 43 H 4.634660 5.043696 4.675191 5.073933 5.400533 44 H 2.674932 1.091841 2.192643 2.732373 4.179440 45 H 3.298574 1.091664 2.174802 2.805896 4.200658 46 H 6.138079 4.195631 2.773166 2.165865 1.092037 47 H 6.797587 4.703196 3.501392 2.170946 1.092553 48 H 5.825953 4.241068 2.807987 2.170657 1.093146 16 17 18 19 20 16 C 0.000000 17 C 2.424479 0.000000 18 C 2.226955 1.375628 0.000000 19 C 7.748052 6.604953 5.698437 0.000000 20 C 3.595541 2.532324 1.465517 4.232937 0.000000 21 C 4.722319 3.005270 2.498435 3.715140 1.404149 22 C 5.982694 4.388509 3.772213 2.449696 2.428692 23 C 6.338946 5.206627 4.274356 1.424084 2.808855 24 C 5.555275 4.954083 3.767090 2.451936 2.428083 25 C 4.169706 3.778824 2.489994 3.718555 1.403453 26 C 3.844908 6.195070 5.743080 10.357351 6.775711 27 C 4.882049 7.231556 6.584339 10.659469 7.433659 28 C 6.128847 8.513507 7.932623 12.010772 8.813872 29 C 6.557357 8.933894 8.547542 13.022199 9.576996 30 C 5.826879 8.121092 7.920929 12.781671 9.079903 31 C 4.477638 6.752794 6.556281 11.511112 7.734601 32 H 6.956525 8.272969 7.493516 9.783982 7.753701 33 H 5.584987 7.335313 7.126304 11.520423 8.102115 34 H 2.465339 4.217789 3.216650 7.180714 3.842233 35 H 2.115243 4.241722 4.326967 9.817538 5.701258 36 H 3.482500 1.079865 2.217698 6.592292 2.934093 37 H 4.824976 2.695554 2.722314 4.580100 2.162415 38 H 6.868133 5.042231 4.644141 2.671901 3.410794 39 H 6.199730 5.899162 4.637416 2.674883 3.410559 40 H 3.794051 4.062009 2.692781 4.592576 2.151144 41 H 4.925967 7.171618 6.342867 9.937293 7.008505 42 H 7.621889 10.000366 9.626492 14.054080 10.652520 43 H 6.456567 8.652462 8.599601 13.647619 9.831317 44 H 3.175585 4.798700 4.757622 9.734482 5.913700 45 H 2.585122 3.860304 3.460821 8.005065 4.377866 46 H 2.768205 4.830347 4.182560 8.559241 5.066937 47 H 2.706982 4.546273 4.405002 9.410721 5.569846 48 H 3.436173 5.729409 5.397478 10.231321 6.511583 21 22 23 24 25 21 C 0.000000 22 C 1.385361 0.000000 23 C 2.413495 1.403359 0.000000 24 C 2.787855 2.426660 1.403516 0.000000 25 C 2.413281 2.789826 2.415643 1.386946 0.000000 26 C 8.065057 9.123978 9.089322 7.969765 6.739114 27 C 8.783015 9.714881 9.485311 8.252119 7.141259 28 C 10.162924 11.100548 10.855448 9.605100 8.513641 29 C 10.884206 11.920260 11.805236 10.614657 9.444240 30 C 10.318529 11.449251 11.494706 10.401116 9.147793 31 C 8.951909 10.101427 10.199977 9.154214 7.873131 32 H 8.685013 9.231096 8.928705 8.020140 7.394084 33 H 9.124119 10.164323 10.302171 9.410986 8.281623 34 H 5.200096 6.098166 5.930629 4.783099 3.578873 35 H 6.807694 8.083098 8.419494 7.558931 6.178696 36 H 2.888364 4.216984 5.266864 5.297893 4.308592 37 H 1.085092 2.132518 3.390899 3.872830 3.401858 38 H 2.147223 1.083890 2.157834 3.408514 3.873703 39 H 3.871991 3.408465 2.157761 1.084145 2.148731 40 H 3.394783 3.873417 3.398158 2.143383 1.083608 41 H 8.379304 9.197560 8.833733 7.544584 6.533480 42 H 11.964870 12.993015 12.853829 11.644730 10.493240 43 H 11.018270 12.200469 12.332723 11.289817 10.005601 44 H 6.898821 8.077670 8.404456 7.620267 6.360002 45 H 5.383264 6.462587 6.705245 5.929625 4.734207 46 H 6.410419 7.400871 7.296944 6.152827 4.925093 47 H 6.743626 7.899191 8.074830 7.129794 5.827159 48 H 7.809054 8.914778 8.928635 7.823687 6.542140 26 27 28 29 30 26 C 0.000000 27 C 1.396025 0.000000 28 C 2.407411 1.386055 0.000000 29 C 2.826579 2.431413 1.386999 0.000000 30 C 2.441689 2.787380 2.382539 1.391644 0.000000 31 C 1.389055 2.376699 2.719973 2.395639 1.386160 32 H 5.312086 5.213987 5.873787 6.565564 6.638024 33 H 3.252841 3.957401 4.337959 4.156259 3.476875 34 H 3.186832 3.617633 5.002905 5.877685 5.621866 35 H 2.733942 4.012835 4.955012 5.000179 4.041560 36 H 7.237636 8.300031 9.574816 9.958370 9.095928 37 H 8.365140 9.219804 10.580422 11.185166 10.496900 38 H 10.107307 10.744194 12.130162 12.917384 12.398571 39 H 8.197589 8.298300 9.605451 10.710867 10.637212 40 H 5.907136 6.191243 7.546909 8.533247 8.332366 41 H 2.150182 1.082972 2.147665 3.406635 3.870251 42 H 3.910295 3.407610 2.149678 1.083904 2.165301 43 H 3.407548 3.870540 3.380522 2.165000 1.083748 44 H 2.828623 4.093265 5.043497 5.098658 4.146060 45 H 3.453510 4.445353 5.672120 6.118138 5.438412 46 H 3.358092 3.708182 4.813760 5.528434 5.298413 47 H 4.013412 4.735388 5.659229 5.991208 5.437323 48 H 2.676408 3.179819 3.941219 4.287096 3.921827 31 32 33 34 35 31 C 0.000000 32 H 6.044400 0.000000 33 H 2.959795 4.148651 0.000000 34 H 4.411657 5.231197 5.156960 0.000000 35 H 2.778692 7.079460 4.551928 3.493219 0.000000 36 H 7.732263 9.092317 8.188957 5.258024 5.180193 37 H 9.113991 9.159771 9.242880 5.739647 6.818830 38 H 11.037268 10.061350 11.000046 7.131784 8.951236 39 H 9.461080 8.015973 9.742344 5.050230 8.099521 40 H 7.112626 6.859422 7.699592 2.743568 5.636669 41 H 3.365791 4.983498 4.613336 3.192328 4.509444 42 H 3.390187 7.277431 4.914087 6.933515 6.003611 43 H 2.137113 7.394205 3.837583 6.537364 4.508309 44 H 2.888217 5.147081 2.589235 3.591931 2.507038 45 H 4.121260 4.651092 3.746913 2.464125 3.183685 46 H 4.296139 7.410282 6.341235 2.578906 3.060945 47 H 4.448108 8.592265 6.754330 3.848161 2.513062 48 H 3.126720 7.699961 5.743035 3.679403 2.475087 36 37 38 39 40 36 H 0.000000 37 H 2.218977 0.000000 38 H 4.659793 2.456446 0.000000 39 H 6.321049 4.956943 4.303330 0.000000 40 H 4.797640 4.298266 4.957301 2.473627 0.000000 41 H 8.245695 8.928379 10.250599 7.485002 5.531930 42 H 11.019878 12.268081 13.994389 11.703688 9.564118 43 H 9.572463 11.110198 13.115517 11.581231 9.237384 44 H 5.654352 6.912728 8.893566 8.148906 5.915031 45 H 4.749065 5.550747 7.313387 6.466105 4.368126 46 H 5.855891 6.836022 8.417708 6.392042 4.069793 47 H 5.456094 6.913936 8.814489 7.561845 5.200438 48 H 6.737729 8.081064 9.897450 8.097866 5.718533 41 42 43 44 45 41 H 0.000000 42 H 4.291598 0.000000 43 H 4.953495 2.524495 0.000000 44 H 4.571131 6.100697 4.608325 0.000000 45 H 4.502894 7.174761 6.100863 1.773515 0.000000 46 H 3.532401 6.492182 6.135274 4.711436 4.364035 47 H 4.896545 6.909734 6.022967 4.839889 4.881595 48 H 3.511660 5.188402 4.635880 4.433497 4.770801 46 47 48 46 H 0.000000 47 H 1.772362 0.000000 48 H 1.771435 1.771185 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400207 0.0703932 0.0647104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5894690835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.008739 0.000899 0.000408 Rot= 1.000000 -0.000032 0.000015 0.000395 Ang= -0.05 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2815 1558. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2242 203. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28917505 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001218611 -0.000599159 0.000332194 2 9 -0.001514168 0.002181443 -0.001249122 3 9 -0.002370492 0.000846323 0.001485071 4 8 -0.000889209 0.001445084 -0.000809643 5 7 -0.010144438 -0.003015079 -0.002410811 6 7 0.002157967 0.006242779 -0.002766759 7 7 0.004228320 -0.002343863 0.003181845 8 7 -0.001789600 0.000868476 -0.000560692 9 7 -0.005998450 0.002264158 -0.005496508 10 6 0.009209893 0.000356145 0.001383204 11 6 -0.007530836 -0.001755489 0.000177171 12 6 0.000627197 -0.000443934 -0.001248767 13 6 0.003986524 0.001701504 0.000493636 14 6 -0.001882142 -0.000839260 -0.000518027 15 6 -0.000253388 0.000054766 -0.000054883 16 6 0.001072472 -0.001371787 0.001131871 17 6 -0.000216007 -0.000231254 0.001083134 18 6 -0.000345549 -0.000206634 0.000236737 19 6 0.006356763 -0.000936326 0.005325965 20 6 -0.000480195 0.000330938 -0.000208481 21 6 0.000866236 -0.000499206 0.001242798 22 6 -0.001844243 0.000949187 -0.001275968 23 6 0.000323156 -0.001270244 -0.000631198 24 6 -0.001386458 0.000663895 -0.000950148 25 6 0.000902262 -0.000511831 0.001210054 26 6 0.002598017 -0.002299633 0.001248515 27 6 0.000673599 -0.000659632 0.000787474 28 6 0.001767002 -0.000478582 -0.001226317 29 6 -0.000314408 0.000017678 0.000447495 30 6 -0.000129536 0.000115340 0.000032668 31 6 -0.001771639 0.002109535 -0.003107792 32 1 0.001345128 0.000226843 0.000135838 33 1 0.000207666 -0.000993901 0.000055644 34 1 0.000658275 -0.000657294 0.000869948 35 1 0.000963816 -0.000889714 0.000729662 36 1 -0.000215647 -0.000065517 0.000429196 37 1 -0.000088444 -0.000015956 0.000251426 38 1 -0.000260212 -0.000020060 0.000469599 39 1 0.000335319 -0.000167690 -0.000270552 40 1 0.000284201 0.000041505 -0.000720847 41 1 -0.000161954 0.000044090 0.000072634 42 1 -0.000105206 -0.000012802 0.000153766 43 1 -0.000026110 0.000126512 -0.000205510 44 1 -0.000115419 -0.000330399 0.000287030 45 1 -0.000233606 -0.000035239 0.000476664 46 1 0.000268840 -0.000177162 0.000091338 47 1 0.000109986 0.000275126 -0.000117272 48 1 -0.000093892 -0.000033682 0.000006720 ------------------------------------------------------------------- Cartesian Forces: Max 0.010144438 RMS 0.002061710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008612574 RMS 0.001543476 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 13 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04049169 RMS(Int)= 0.00039421 Iteration 2 RMS(Cart)= 0.00067920 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29062 0.00034 0.00000 0.00195 0.00195 3.29257 R2 3.23467 -0.00005 0.00000 -0.00029 -0.00029 3.23438 R3 2.56670 0.00108 0.00000 0.00625 0.00625 2.57295 R4 2.55492 -0.00292 0.00000 -0.01693 -0.01693 2.53800 R5 2.66920 -0.00062 0.00000 -0.00360 -0.00360 2.66560 R6 1.84038 0.00095 0.00000 0.00549 0.00549 1.84588 R7 2.55642 0.00664 0.00000 0.03854 0.03858 2.59500 R8 2.55249 -0.00242 0.00000 -0.01408 -0.01401 2.53848 R9 2.73825 -0.00117 0.00000 -0.00679 -0.00679 2.73146 R10 2.50837 -0.00006 0.00000 -0.00033 -0.00037 2.50800 R11 2.57051 -0.00085 0.00000 -0.00495 -0.00502 2.56550 R12 2.49052 0.00861 0.00000 0.05000 0.05000 2.54052 R13 2.47530 -0.00253 0.00000 -0.01471 -0.01471 2.46058 R14 2.60597 0.00022 0.00000 0.00129 0.00130 2.60727 R15 2.21675 -0.00834 0.00000 -0.04840 -0.04840 2.16834 R16 2.04122 0.00135 0.00000 0.00787 0.00787 2.04908 R17 2.04652 -0.00056 0.00000 -0.00323 -0.00323 2.04328 R18 2.93791 -0.00207 0.00000 -0.01203 -0.01203 2.92589 R19 2.06328 -0.00011 0.00000 -0.00064 -0.00064 2.06264 R20 2.06295 0.00045 0.00000 0.00261 0.00261 2.06556 R21 2.94353 0.00332 0.00000 0.01926 0.01926 2.96279 R22 2.86743 0.00202 0.00000 0.01174 0.01174 2.87917 R23 2.88907 -0.00005 0.00000 -0.00029 -0.00029 2.88878 R24 2.83069 0.00186 0.00000 0.01080 0.01080 2.84149 R25 2.06983 -0.00144 0.00000 -0.00836 -0.00836 2.06147 R26 2.06365 0.00033 0.00000 0.00194 0.00194 2.06559 R27 2.06463 -0.00026 0.00000 -0.00151 -0.00151 2.06312 R28 2.06575 -0.00002 0.00000 -0.00010 -0.00010 2.06565 R29 2.59956 -0.00056 0.00000 -0.00325 -0.00324 2.59632 R30 2.04065 0.00048 0.00000 0.00280 0.00280 2.04345 R31 2.76943 -0.00168 0.00000 -0.00972 -0.00972 2.75970 R32 2.69113 -0.00046 0.00000 -0.00265 -0.00265 2.68848 R33 2.65346 0.00014 0.00000 0.00082 0.00082 2.65428 R34 2.65214 0.00003 0.00000 0.00015 0.00015 2.65229 R35 2.61795 -0.00190 0.00000 -0.01101 -0.01101 2.60694 R36 2.05053 0.00016 0.00000 0.00094 0.00094 2.05147 R37 2.65196 0.00116 0.00000 0.00673 0.00673 2.65870 R38 2.04825 0.00051 0.00000 0.00293 0.00293 2.05119 R39 2.65226 -0.00015 0.00000 -0.00088 -0.00088 2.65138 R40 2.62095 -0.00213 0.00000 -0.01235 -0.01235 2.60860 R41 2.04874 0.00044 0.00000 0.00257 0.00257 2.05130 R42 2.04772 0.00077 0.00000 0.00445 0.00445 2.05217 R43 2.63810 -0.00028 0.00000 -0.00160 -0.00160 2.63651 R44 2.62493 0.00720 0.00000 0.04180 0.04180 2.66674 R45 2.61926 -0.00003 0.00000 -0.00017 -0.00016 2.61910 R46 2.04652 -0.00011 0.00000 -0.00067 -0.00067 2.04586 R47 2.62105 -0.00024 0.00000 -0.00138 -0.00138 2.61967 R48 2.62983 -0.00104 0.00000 -0.00604 -0.00604 2.62378 R49 2.04828 -0.00016 0.00000 -0.00092 -0.00092 2.04736 R50 2.61946 -0.00046 0.00000 -0.00269 -0.00270 2.61676 R51 2.04799 0.00016 0.00000 0.00095 0.00095 2.04894 A1 1.55669 0.00130 0.00000 0.00757 0.00756 1.56425 A2 1.84920 0.00152 0.00000 0.00884 0.00884 1.85804 A3 1.92488 -0.00425 0.00000 -0.02465 -0.02455 1.90033 A4 2.11650 0.00288 0.00000 0.01675 0.01670 2.13320 A5 2.23913 0.00135 0.00000 0.00786 0.00781 2.24694 A6 1.75971 0.00742 0.00000 0.04309 0.04310 1.80280 A7 1.76757 0.00492 0.00000 0.02854 0.02846 1.79603 A8 1.95135 0.00089 0.00000 0.00517 0.00518 1.95653 A9 2.03809 -0.00691 0.00000 -0.04011 -0.04020 1.99790 A10 2.10566 0.00364 0.00000 0.02112 0.02116 2.12682 A11 2.13942 0.00327 0.00000 0.01898 0.01902 2.15845 A12 1.93442 -0.00118 0.00000 -0.00684 -0.00678 1.92764 A13 2.13716 -0.00007 0.00000 -0.00039 -0.00043 2.13673 A14 2.21102 0.00126 0.00000 0.00734 0.00731 2.21833 A15 1.97084 -0.00218 0.00000 -0.01264 -0.01263 1.95821 A16 1.88135 0.00076 0.00000 0.00439 0.00438 1.88574 A17 1.87452 0.00083 0.00000 0.00482 0.00483 1.87935 A18 1.93162 0.00046 0.00000 0.00266 0.00266 1.93428 A19 1.90737 0.00064 0.00000 0.00370 0.00371 1.91108 A20 1.89594 -0.00046 0.00000 -0.00267 -0.00269 1.89325 A21 1.91481 -0.00011 0.00000 -0.00066 -0.00066 1.91415 A22 1.92591 0.00014 0.00000 0.00078 0.00079 1.92670 A23 1.86610 -0.00076 0.00000 -0.00442 -0.00442 1.86168 A24 1.90740 0.00001 0.00000 0.00006 0.00006 1.90746 A25 1.91786 0.00001 0.00000 0.00006 0.00005 1.91791 A26 1.93147 0.00070 0.00000 0.00409 0.00409 1.93556 A27 1.93993 -0.00067 0.00000 -0.00391 -0.00391 1.93602 A28 1.92153 0.00147 0.00000 0.00852 0.00852 1.93005 A29 1.88450 -0.00019 0.00000 -0.00111 -0.00110 1.88339 A30 1.92402 -0.00050 0.00000 -0.00292 -0.00291 1.92110 A31 1.90233 0.00037 0.00000 0.00213 0.00213 1.90445 A32 1.89032 -0.00047 0.00000 -0.00271 -0.00271 1.88762 A33 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A34 1.93245 -0.00011 0.00000 -0.00063 -0.00063 1.93182 A35 1.93143 0.00005 0.00000 0.00028 0.00028 1.93171 A36 1.89275 0.00009 0.00000 0.00055 0.00055 1.89330 A37 1.89055 0.00003 0.00000 0.00015 0.00015 1.89069 A38 1.88950 -0.00006 0.00000 -0.00033 -0.00033 1.88918 A39 1.99087 -0.00123 0.00000 -0.00712 -0.00712 1.98375 A40 2.13808 0.00077 0.00000 0.00450 0.00450 2.14258 A41 2.15423 0.00045 0.00000 0.00262 0.00263 2.15686 A42 1.93691 -0.00185 0.00000 -0.01076 -0.01075 1.92615 A43 2.09899 0.00096 0.00000 0.00557 0.00557 2.10455 A44 2.24716 0.00089 0.00000 0.00518 0.00518 2.25234 A45 1.98890 0.00089 0.00000 0.00514 0.00515 1.99405 A46 2.09433 -0.00178 0.00000 -0.01033 -0.01034 2.08400 A47 2.19992 0.00089 0.00000 0.00519 0.00519 2.20510 A48 2.11273 0.00093 0.00000 0.00538 0.00538 2.11811 A49 2.10167 -0.00168 0.00000 -0.00974 -0.00974 2.09193 A50 2.06879 0.00075 0.00000 0.00436 0.00436 2.07315 A51 2.11303 -0.00061 0.00000 -0.00354 -0.00354 2.10949 A52 2.09566 0.00052 0.00000 0.00303 0.00303 2.09869 A53 2.07444 0.00009 0.00000 0.00051 0.00051 2.07495 A54 2.09207 -0.00013 0.00000 -0.00078 -0.00078 2.09129 A55 2.10015 -0.00009 0.00000 -0.00050 -0.00050 2.09965 A56 2.09096 0.00022 0.00000 0.00128 0.00128 2.09224 A57 2.09586 0.00007 0.00000 0.00043 0.00043 2.09630 A58 2.09885 -0.00040 0.00000 -0.00230 -0.00229 2.09655 A59 2.08847 0.00032 0.00000 0.00186 0.00186 2.09033 A60 2.09299 -0.00025 0.00000 -0.00143 -0.00143 2.09156 A61 2.09026 0.00024 0.00000 0.00141 0.00141 2.09167 A62 2.09993 0.00000 0.00000 0.00002 0.00002 2.09996 A63 2.11102 -0.00008 0.00000 -0.00047 -0.00047 2.11054 A64 2.08031 0.00016 0.00000 0.00091 0.00091 2.08122 A65 2.09185 -0.00008 0.00000 -0.00044 -0.00044 2.09141 A66 2.11533 -0.00446 0.00000 -0.02590 -0.02590 2.08943 A67 2.12274 0.00583 0.00000 0.03382 0.03381 2.15655 A68 2.04482 -0.00137 0.00000 -0.00795 -0.00794 2.03688 A69 2.09160 0.00019 0.00000 0.00112 0.00113 2.09274 A70 2.09047 -0.00024 0.00000 -0.00139 -0.00140 2.08907 A71 2.10111 0.00005 0.00000 0.00027 0.00027 2.10138 A72 2.06868 -0.00022 0.00000 -0.00128 -0.00129 2.06739 A73 2.07618 -0.00068 0.00000 -0.00392 -0.00392 2.07225 A74 2.13833 0.00090 0.00000 0.00520 0.00521 2.14354 A75 2.06057 0.00060 0.00000 0.00347 0.00347 2.06404 A76 2.10176 -0.00020 0.00000 -0.00116 -0.00116 2.10059 A77 2.12086 -0.00040 0.00000 -0.00231 -0.00231 2.11855 A78 2.08007 0.00015 0.00000 0.00086 0.00085 2.08091 A79 2.12057 -0.00026 0.00000 -0.00149 -0.00149 2.11908 A80 2.08254 0.00011 0.00000 0.00063 0.00064 2.08318 A81 2.07046 0.00366 0.00000 0.02124 0.02124 2.09170 A82 2.06164 -0.00320 0.00000 -0.01855 -0.01855 2.04309 A83 2.15097 -0.00047 0.00000 -0.00271 -0.00272 2.14825 A84 3.14061 0.00006 0.00000 0.00037 0.00037 3.14098 A85 3.10595 0.00242 0.00000 0.01402 0.01402 3.11998 D1 0.00087 -0.00002 0.00000 -0.00012 -0.00012 0.00075 D2 -3.13964 -0.00014 0.00000 -0.00083 -0.00083 -3.14047 D3 0.00502 -0.00002 0.00000 -0.00012 -0.00011 0.00490 D4 -3.12056 0.00003 0.00000 0.00017 0.00017 -3.12040 D5 1.25224 0.00005 0.00000 0.00029 0.00029 1.25253 D6 -0.85032 0.00002 0.00000 0.00014 0.00014 -0.85017 D7 -2.95192 -0.00044 0.00000 -0.00256 -0.00255 -2.95447 D8 0.01365 -0.00042 0.00000 -0.00244 -0.00248 0.01117 D9 3.08289 -0.00048 0.00000 -0.00281 -0.00286 3.08004 D10 -0.01383 0.00037 0.00000 0.00213 0.00210 -0.01173 D11 -3.12086 -0.00019 0.00000 -0.00109 -0.00110 -3.12196 D12 -3.07662 0.00038 0.00000 0.00222 0.00219 -3.07443 D13 0.09954 -0.00017 0.00000 -0.00100 -0.00101 0.09853 D14 -1.43658 0.00005 0.00000 0.00028 0.00028 -1.43630 D15 2.70742 0.00035 0.00000 0.00203 0.00204 2.70946 D16 0.66742 0.00007 0.00000 0.00040 0.00039 0.66781 D17 1.61852 -0.00026 0.00000 -0.00149 -0.00149 1.61703 D18 -0.52066 0.00005 0.00000 0.00027 0.00027 -0.52039 D19 -2.56067 -0.00024 0.00000 -0.00137 -0.00137 -2.56204 D20 -0.00995 0.00047 0.00000 0.00273 0.00272 -0.00723 D21 3.12651 0.00017 0.00000 0.00100 0.00101 3.12752 D22 0.00222 -0.00030 0.00000 -0.00176 -0.00173 0.00049 D23 -3.13413 -0.00000 0.00000 -0.00000 0.00000 -3.13413 D24 0.00693 -0.00001 0.00000 -0.00004 -0.00005 0.00688 D25 3.11215 0.00054 0.00000 0.00314 0.00313 3.11528 D26 -0.00651 0.00005 0.00000 0.00029 0.00029 -0.00622 D27 3.13398 0.00018 0.00000 0.00102 0.00102 3.13500 D28 0.01056 -0.00005 0.00000 -0.00030 -0.00030 0.01026 D29 -3.13945 -0.00006 0.00000 -0.00034 -0.00034 -3.13980 D30 1.11562 -0.00012 0.00000 -0.00071 -0.00072 1.11491 D31 -3.05381 -0.00002 0.00000 -0.00012 -0.00012 -3.05394 D32 -0.93129 0.00086 0.00000 0.00501 0.00501 -0.92628 D33 -3.05672 -0.00033 0.00000 -0.00191 -0.00191 -3.05863 D34 -0.94297 -0.00023 0.00000 -0.00132 -0.00132 -0.94428 D35 1.17956 0.00066 0.00000 0.00382 0.00381 1.18337 D36 -0.96952 -0.00021 0.00000 -0.00123 -0.00122 -0.97075 D37 1.14423 -0.00011 0.00000 -0.00063 -0.00063 1.14360 D38 -3.01643 0.00078 0.00000 0.00450 0.00450 -3.01193 D39 -1.00070 0.00004 0.00000 0.00021 0.00021 -1.00049 D40 1.13637 -0.00005 0.00000 -0.00028 -0.00028 1.13609 D41 -3.08635 0.00010 0.00000 0.00061 0.00061 -3.08575 D42 -3.10769 0.00008 0.00000 0.00049 0.00049 -3.10720 D43 -0.97062 0.00000 0.00000 0.00001 0.00000 -0.97062 D44 1.08984 0.00015 0.00000 0.00089 0.00089 1.09073 D45 1.06121 -0.00038 0.00000 -0.00222 -0.00222 1.05899 D46 -3.08490 -0.00047 0.00000 -0.00271 -0.00271 -3.08761 D47 -1.02444 -0.00031 0.00000 -0.00182 -0.00182 -1.02626 D48 -0.01754 0.00046 0.00000 0.00265 0.00264 -0.01490 D49 -3.13200 0.00067 0.00000 0.00391 0.00391 -3.12809 D50 2.05951 -0.00012 0.00000 -0.00068 -0.00068 2.05883 D51 -1.05495 0.00010 0.00000 0.00058 0.00059 -1.05436 D52 -2.11559 0.00036 0.00000 0.00207 0.00207 -2.11352 D53 1.05314 0.00057 0.00000 0.00333 0.00334 1.05648 D54 1.01402 0.00051 0.00000 0.00299 0.00299 1.01701 D55 3.10971 0.00056 0.00000 0.00326 0.00327 3.11298 D56 -1.07826 0.00045 0.00000 0.00262 0.00263 -1.07563 D57 -1.12161 -0.00054 0.00000 -0.00314 -0.00315 -1.12475 D58 0.97408 -0.00049 0.00000 -0.00287 -0.00287 0.97121 D59 3.06930 -0.00060 0.00000 -0.00351 -0.00351 3.06579 D60 3.08901 0.00010 0.00000 0.00060 0.00060 3.08960 D61 -1.09849 0.00015 0.00000 0.00087 0.00087 -1.09761 D62 0.99673 0.00004 0.00000 0.00023 0.00023 0.99696 D63 2.26430 0.00021 0.00000 0.00124 0.00125 2.26554 D64 -0.87610 0.00008 0.00000 0.00046 0.00046 -0.87564 D65 -1.87246 0.00002 0.00000 0.00010 0.00009 -1.87237 D66 1.27032 -0.00012 0.00000 -0.00068 -0.00069 1.26964 D67 0.20743 -0.00011 0.00000 -0.00066 -0.00066 0.20677 D68 -2.93297 -0.00025 0.00000 -0.00144 -0.00144 -2.93441 D69 -0.00981 0.00005 0.00000 0.00031 0.00030 -0.00951 D70 3.14080 0.00008 0.00000 0.00044 0.00044 3.14124 D71 3.11405 -0.00000 0.00000 -0.00002 -0.00002 3.11402 D72 -0.01853 0.00002 0.00000 0.00011 0.00011 -0.01842 D73 3.00624 0.00003 0.00000 0.00019 0.00019 3.00643 D74 -0.13516 0.00002 0.00000 0.00012 0.00012 -0.13504 D75 -0.14487 0.00002 0.00000 0.00012 0.00012 -0.14474 D76 2.99692 0.00001 0.00000 0.00005 0.00005 2.99697 D77 3.13657 -0.00002 0.00000 -0.00014 -0.00014 3.13643 D78 -0.01691 -0.00000 0.00000 -0.00001 -0.00002 -0.01692 D79 -0.00521 -0.00001 0.00000 -0.00007 -0.00007 -0.00528 D80 3.12449 0.00001 0.00000 0.00006 0.00006 3.12455 D81 -3.13824 0.00003 0.00000 0.00016 0.00016 -3.13808 D82 -0.00231 0.00001 0.00000 0.00008 0.00008 -0.00223 D83 0.00355 0.00001 0.00000 0.00009 0.00009 0.00363 D84 3.13947 0.00000 0.00000 0.00001 0.00001 3.13948 D85 0.00274 0.00005 0.00000 0.00027 0.00027 0.00301 D86 3.13956 -0.00000 0.00000 -0.00002 -0.00002 3.13954 D87 -3.12711 0.00002 0.00000 0.00013 0.00013 -3.12698 D88 0.00971 -0.00003 0.00000 -0.00016 -0.00016 0.00955 D89 -3.14144 -0.00013 0.00000 -0.00074 -0.00074 3.14101 D90 0.00147 -0.00009 0.00000 -0.00050 -0.00050 0.00097 D91 0.00490 -0.00008 0.00000 -0.00044 -0.00044 0.00446 D92 -3.13538 -0.00004 0.00000 -0.00020 -0.00020 -3.13558 D93 3.13980 0.00013 0.00000 0.00075 0.00075 3.14055 D94 0.00068 0.00008 0.00000 0.00045 0.00045 0.00113 D95 -0.00310 0.00009 0.00000 0.00051 0.00051 -0.00259 D96 3.14096 0.00004 0.00000 0.00022 0.00022 3.14117 D97 0.00056 -0.00005 0.00000 -0.00030 -0.00030 0.00026 D98 -3.13533 -0.00004 0.00000 -0.00023 -0.00023 -3.13556 D99 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D100 0.00378 0.00001 0.00000 0.00007 0.00007 0.00385 D101 -3.11961 0.00002 0.00000 0.00012 0.00010 -3.11951 D102 0.02059 0.00005 0.00000 0.00028 0.00026 0.02086 D103 -0.00399 -0.00008 0.00000 -0.00044 -0.00043 -0.00442 D104 3.13622 -0.00005 0.00000 -0.00028 -0.00027 3.13595 D105 -0.00471 0.00021 0.00000 0.00123 0.00124 -0.00347 D106 3.12004 -0.00018 0.00000 -0.00106 -0.00108 3.11896 D107 -3.12022 0.00047 0.00000 0.00275 0.00277 -3.11745 D108 0.00453 0.00008 0.00000 0.00045 0.00045 0.00498 D109 -3.14099 0.00001 0.00000 0.00006 0.00006 -3.14093 D110 0.00120 0.00002 0.00000 0.00009 0.00008 0.00128 D111 0.00199 -0.00002 0.00000 -0.00010 -0.00010 0.00189 D112 -3.13900 -0.00001 0.00000 -0.00007 -0.00008 -3.13908 D113 -3.13967 0.00006 0.00000 0.00035 0.00035 -3.13932 D114 0.00022 -0.00001 0.00000 -0.00008 -0.00008 0.00014 D115 0.00133 0.00006 0.00000 0.00033 0.00033 0.00166 D116 3.14121 -0.00002 0.00000 -0.00011 -0.00010 3.14111 D117 -0.00091 -0.00005 0.00000 -0.00031 -0.00030 -0.00120 D118 3.13741 -0.00014 0.00000 -0.00083 -0.00083 3.13659 D119 -3.14077 0.00002 0.00000 0.00013 0.00014 -3.14063 D120 -0.00245 -0.00007 0.00000 -0.00039 -0.00039 -0.00284 D121 3.12273 -0.00034 0.00000 -0.00200 -0.00199 3.12075 D122 -0.00210 -0.00001 0.00000 -0.00008 -0.00009 -0.00218 D123 -0.01566 -0.00025 0.00000 -0.00148 -0.00146 -0.01712 D124 -3.14049 0.00008 0.00000 0.00044 0.00044 -3.14005 Item Value Threshold Converged? Maximum Force 0.008613 0.000002 NO RMS Force 0.001543 0.000001 NO Maximum Displacement 0.184509 0.000006 NO RMS Displacement 0.040627 0.000004 NO Predicted change in Energy=-4.085635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910521 8.105779 6.755652 2 9 0 -1.938463 10.887233 2.864298 3 9 0 2.428332 9.418424 0.000236 4 8 0 1.146579 8.364604 4.460057 5 7 0 1.095126 11.249128 4.977766 6 7 0 2.335453 11.009100 5.516001 7 7 0 2.406410 12.853083 4.215278 8 7 0 -0.488514 7.309397 6.528078 9 7 0 3.618928 4.038964 12.011125 10 6 0 3.075025 11.999001 5.031723 11 6 0 1.162350 12.343661 4.201911 12 6 0 -0.021742 10.355706 5.186704 13 6 0 0.002291 9.151713 4.213517 14 6 0 -1.299331 8.300244 4.410784 15 6 0 -1.291657 7.072257 3.500374 16 6 0 -1.441756 7.877214 5.846655 17 6 0 -2.164824 7.388972 8.119312 18 6 0 -0.872367 7.029011 7.823311 19 6 0 2.856400 4.527979 11.306831 20 6 0 0.077890 6.391545 8.730687 21 6 0 -0.209257 6.233009 10.096436 22 6 0 0.693384 5.623830 10.943347 23 6 0 1.920746 5.156492 10.438761 24 6 0 2.219419 5.314159 9.076966 25 6 0 1.306731 5.923750 8.239751 26 6 0 0.114546 9.648184 2.777466 27 6 0 1.227022 9.300675 2.010552 28 6 0 1.345902 9.771695 0.712508 29 6 0 0.396879 10.590698 0.120615 30 6 0 -0.716879 10.952104 0.866743 31 6 0 -0.841817 10.485460 2.164478 32 1 0 4.124344 12.105498 5.283426 33 1 0 0.300545 12.740604 3.683403 34 1 0 0.991434 7.909434 5.310280 35 1 0 -2.153429 8.928989 4.155401 36 1 0 -2.713445 7.260370 9.042238 37 1 0 -1.145800 6.600230 10.504535 38 1 0 0.462855 5.507806 11.997661 39 1 0 3.166179 4.954399 8.686409 40 1 0 1.535677 6.040660 7.184653 41 1 0 1.993450 8.664597 2.434885 42 1 0 0.530406 10.936412 -0.897446 43 1 0 -1.488133 11.594118 0.456152 44 1 0 -0.941693 10.931280 5.069304 45 1 0 0.031139 9.993430 6.216613 46 1 0 -0.413498 6.453931 3.703582 47 1 0 -2.185850 6.467008 3.661679 48 1 0 -1.265824 7.371170 2.449260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880985 0.000000 3 F 8.709882 5.424864 0.000000 4 O 4.668705 4.292737 4.758512 0.000000 5 N 5.393211 3.714886 5.468521 2.931066 0.000000 6 N 6.122602 5.031177 5.741302 3.085742 1.373216 7 N 7.567044 4.956575 5.437274 4.668355 2.207606 8 N 2.559713 5.322269 7.454443 2.839666 4.520272 9 N 9.316260 12.706212 13.214295 9.046674 10.383842 10 C 7.345466 5.573941 5.691525 4.153859 2.117834 11 C 6.408550 3.677694 5.273879 3.987453 1.343307 12 C 3.983568 3.057762 5.812126 2.420223 1.445424 13 C 4.005110 2.932397 4.869143 1.410573 2.485461 14 C 2.851693 3.081010 5.882069 2.447252 3.840678 15 C 3.779647 3.921351 5.620835 2.921668 5.032462 16 C 1.742351 4.266308 7.178686 2.976521 4.308194 17 C 1.711563 6.316980 9.546474 5.030645 5.949570 18 C 2.540354 6.372931 8.820681 4.143842 5.456880 19 C 8.171369 11.606343 12.326346 8.032527 9.398563 20 C 3.971142 7.661032 9.534535 4.824245 6.222162 21 C 4.686676 8.772444 10.910409 6.176630 7.284480 22 C 6.056814 9.995052 11.711562 7.053387 8.209356 23 C 6.753127 10.252189 11.286475 6.829071 8.223401 24 C 6.284738 9.324397 9.963718 5.636670 7.300091 25 C 4.974838 8.003933 9.019997 4.502166 6.248597 26 C 5.230297 2.399506 3.622072 2.354524 2.892383 27 C 6.408043 3.642300 2.344863 2.623505 3.552214 28 C 7.577071 4.081873 1.343051 4.007962 4.520855 29 C 7.819044 3.615184 2.348514 4.934400 4.951061 30 C 6.898759 2.342371 3.604908 4.804116 4.502455 31 C 5.569677 1.361545 4.064035 3.704245 3.499933 32 H 8.225237 6.640329 6.165137 4.851732 3.162745 33 H 6.421158 3.019781 5.397229 4.524195 2.128671 34 H 4.165682 4.840911 5.704235 0.976795 3.357808 35 H 2.830578 2.355393 6.204633 3.361755 4.075836 36 H 2.445819 7.205669 10.623223 6.092248 6.850936 37 H 4.408519 8.796586 11.448010 6.701024 7.561691 38 H 6.753354 10.868435 12.770836 8.089762 9.090735 39 H 7.112335 9.754633 9.793955 5.793991 7.593872 40 H 4.921122 7.363721 7.988866 3.602157 5.673849 41 H 6.559744 4.537009 2.585516 2.215516 3.735376 42 H 8.855641 4.499828 2.590800 5.974672 5.910569 43 H 7.339987 2.549834 4.503354 5.779509 5.218932 44 H 3.834516 2.420236 6.272261 3.364504 2.063501 45 H 3.536546 3.989515 6.687339 2.642492 2.059996 46 H 4.275379 4.762781 5.529827 2.580071 5.185885 47 H 3.575387 4.498378 6.588452 3.917060 5.946895 48 H 4.667943 3.603803 4.882187 3.293919 5.196728 6 7 8 9 10 6 N 0.000000 7 N 2.257695 0.000000 8 N 4.763076 6.667989 0.000000 9 N 9.613363 11.829376 7.591483 0.000000 10 C 1.327175 1.357603 6.077028 10.600475 0.000000 11 C 2.209990 1.344386 5.786209 11.661329 2.113221 12 C 2.468143 3.616142 3.361125 9.986413 3.509188 13 C 3.254228 4.413608 2.998701 10.001148 4.268279 14 C 4.665947 5.873592 2.474295 10.005647 5.762062 15 C 5.719914 6.899618 3.141380 10.283365 6.759123 16 C 4.917861 6.498388 1.302084 8.851180 6.168837 17 C 6.335223 8.123679 2.312655 7.734374 7.631617 18 C 5.608467 7.595268 1.379705 6.830074 6.933662 19 C 8.706896 10.945318 6.462292 1.147438 9.759147 20 C 6.062394 8.219635 2.452499 5.369810 7.355863 21 C 7.089921 9.233370 3.737616 4.809872 8.347724 22 C 7.820077 10.023147 4.871614 3.494389 9.014561 23 C 7.658888 9.909850 5.072768 2.570024 8.797065 24 C 6.717611 8.972533 4.220273 3.491996 7.860227 25 C 5.859852 8.088345 2.841258 4.808528 7.094151 26 C 3.779431 4.194201 4.461020 11.358015 4.401414 27 C 4.054073 4.344119 5.226499 11.550683 4.452364 28 C 5.058056 4.784248 6.576386 12.872047 5.158137 29 C 5.748333 5.091450 7.253030 13.953174 5.768428 30 C 5.561977 4.957957 6.735887 13.812602 5.729013 31 C 4.647790 4.512471 5.408624 12.586184 5.084639 32 H 2.110997 2.156646 6.769800 10.516005 1.084327 33 H 3.239965 2.174904 6.181651 12.493245 3.172646 34 H 3.384766 5.257457 2.008314 8.172245 4.598207 35 H 5.131097 6.016164 3.320334 10.906184 6.126144 36 H 7.209625 8.988375 3.357636 7.700045 8.487946 37 H 7.512837 9.553592 4.092328 5.615383 8.770049 38 H 8.705331 10.876396 5.836709 3.481160 9.873365 39 H 6.884838 9.108099 4.853987 3.478037 7.936716 40 H 5.301833 7.482277 2.477526 5.625083 6.519703 41 H 3.886765 4.569875 4.975032 10.758394 4.362525 42 H 6.663017 5.773471 8.326575 14.958107 6.539054 43 H 6.368998 5.557291 7.498424 14.720049 6.474735 44 H 3.308365 3.953793 3.930831 10.793154 4.156376 45 H 2.613868 4.221950 2.751560 9.050098 3.832951 46 H 5.620602 7.011623 2.952157 9.545041 6.684426 47 H 6.671679 7.885257 3.436105 10.454860 7.756080 48 H 5.967297 6.830482 4.152684 11.242494 6.850467 11 12 13 14 15 11 C 0.000000 12 C 2.514727 0.000000 13 C 3.396234 1.548312 0.000000 14 C 4.738430 2.541497 1.567843 0.000000 15 C 5.856791 3.903515 2.550884 1.528679 0.000000 16 C 5.425467 2.931706 2.525224 1.503650 2.485060 17 C 7.138981 4.689830 4.801966 3.915696 4.711403 18 C 6.745377 4.329222 4.278025 3.666561 4.343439 19 C 10.697410 8.927602 8.935321 8.891319 9.198940 20 C 7.557351 5.318301 5.294248 4.919495 5.449331 21 C 8.600395 6.413834 6.570565 6.147224 6.736763 22 C 9.530111 7.486054 7.629822 7.335427 7.838124 23 C 9.546143 7.641282 7.641722 7.522538 7.882316 24 C 8.619597 6.750863 6.579940 6.562892 6.820333 25 C 7.585529 5.543300 5.322768 5.205792 5.525612 26 C 3.223745 2.514674 1.523590 2.546315 3.022483 27 C 3.750467 3.572176 2.524918 3.625526 3.678201 28 C 4.338737 4.714865 3.800886 4.779087 4.692108 29 C 4.507306 5.088784 4.356401 5.150618 5.162689 30 C 4.073240 4.415989 3.867752 4.464508 4.724361 31 C 3.408919 3.134200 2.586496 3.167078 3.692821 32 H 3.162246 4.501239 5.182747 6.682642 7.605646 33 H 1.081260 2.837520 3.640071 4.775509 5.890566 34 H 4.573846 2.650669 1.929910 2.491873 3.031358 35 H 4.759888 2.764633 2.167974 1.090882 2.149224 36 H 8.018129 5.629521 5.853968 4.952920 5.724432 37 H 8.833890 6.606545 6.885135 6.328303 7.021564 38 H 10.391916 8.374134 8.607153 8.274280 8.816446 39 H 8.872837 7.182263 6.901767 7.029682 7.159091 40 H 6.983118 5.003697 4.567009 4.564794 4.757302 41 H 4.165168 3.807015 2.713951 3.857375 3.802991 42 H 5.327584 6.136690 5.439302 6.202792 6.131266 43 H 4.649472 5.105104 4.722765 5.150182 5.454642 44 H 2.678467 1.091502 2.188684 2.735673 4.180440 45 H 3.295792 1.093047 2.172950 2.810346 4.202499 46 H 6.117233 4.192490 2.776858 2.166497 1.093062 47 H 6.785082 4.704364 3.507154 2.169754 1.091754 48 H 5.804608 4.236602 2.809101 2.170686 1.093095 16 17 18 19 20 16 C 0.000000 17 C 2.434374 0.000000 18 C 2.225044 1.373911 0.000000 19 C 7.713951 6.599867 5.682762 0.000000 20 C 3.582482 2.529507 1.460371 4.222501 0.000000 21 C 4.720498 3.011563 2.498086 3.710854 1.404585 22 C 5.967649 4.388650 3.763076 2.451866 2.421587 23 C 6.308422 5.201508 4.260092 1.422682 2.799819 24 C 5.514378 4.944040 3.751201 2.448698 2.422151 25 C 4.134865 3.770022 2.478607 3.708993 1.403531 26 C 3.870185 6.231764 5.770148 10.319124 6.785859 27 C 4.885111 7.244044 6.584532 10.576120 7.412406 28 C 6.141626 8.536001 7.937667 11.917124 8.793433 29 C 6.597812 8.988467 8.580684 12.959060 9.584779 30 C 5.897450 8.209275 7.988032 12.768443 9.125347 31 C 4.552066 6.840953 6.631015 11.521763 7.792375 32 H 7.012637 8.357122 7.562331 9.762576 7.804272 33 H 5.600700 7.375317 7.151004 11.493314 8.113890 34 H 2.491817 4.257171 3.250265 7.132388 3.851978 35 H 2.114959 4.252573 4.324881 9.778048 5.687763 36 H 3.494200 1.081349 2.220107 6.604356 2.939978 37 H 4.838814 2.711053 2.729026 4.577719 2.165064 38 H 6.861233 5.048274 4.639190 2.677007 3.406217 39 H 6.151432 5.887982 4.621559 2.672903 3.406593 40 H 3.745434 4.047869 2.680187 4.585288 2.153714 41 H 4.905180 7.157596 6.318480 9.826888 6.962274 42 H 7.663617 10.057362 9.658528 13.979365 10.656526 43 H 6.547905 8.767280 8.688752 13.658058 9.898845 44 H 3.190871 4.831826 4.776721 9.712596 5.920682 45 H 2.604738 3.902015 3.490785 7.985210 4.392759 46 H 2.770526 4.841500 4.184907 8.497701 5.051450 47 H 2.704899 4.552028 4.400030 9.361222 5.552032 48 H 3.439379 5.740907 5.399287 10.175118 6.497812 21 22 23 24 25 21 C 0.000000 22 C 1.379535 0.000000 23 C 2.411014 1.406922 0.000000 24 C 2.789636 2.430649 1.403050 0.000000 25 C 2.416845 2.788472 2.408598 1.380409 0.000000 26 C 8.083043 9.122066 9.062731 7.930824 6.717832 27 C 8.766698 9.674647 9.417548 8.173822 7.086106 28 C 10.148839 11.058962 10.781027 9.518236 8.453851 29 C 10.902930 11.911727 11.760821 10.553661 9.408964 30 C 10.378572 11.485525 11.496508 10.383449 9.150988 31 C 9.022164 10.151888 10.222202 9.159477 7.895214 32 H 8.742499 9.263812 8.928718 8.008868 7.408968 33 H 9.150721 10.173966 10.284876 9.376817 8.260885 34 H 5.211463 6.086400 5.894372 4.736172 3.553048 35 H 6.807644 8.068744 8.385180 7.510699 6.138899 36 H 2.904782 4.230716 5.277528 5.303026 4.311884 37 H 1.085591 2.128030 3.390046 3.875130 3.406138 38 H 2.142968 1.085442 2.163108 3.413719 3.873890 39 H 3.875124 3.414180 2.159325 1.085503 2.143990 40 H 3.400041 3.874402 3.394002 2.139195 1.085963 41 H 8.334501 9.128547 8.739229 7.442697 6.456028 42 H 11.980591 12.979001 12.800395 11.573737 10.450734 43 H 11.104598 12.263141 12.357831 11.291690 10.027400 44 H 6.919702 8.083742 8.388850 7.589864 6.338967 45 H 5.408474 6.471012 6.692766 5.904724 4.720436 46 H 6.399931 7.370784 7.245321 6.091354 4.880278 47 H 6.735561 7.875508 8.031838 7.075365 5.783770 48 H 7.803272 8.890513 8.882069 7.765610 6.499450 26 27 28 29 30 26 C 0.000000 27 C 1.395179 0.000000 28 C 2.407394 1.385969 0.000000 29 C 2.833180 2.434165 1.386272 0.000000 30 C 2.458116 2.795401 2.381643 1.388445 0.000000 31 C 1.411175 2.389038 2.720991 2.392242 1.384731 32 H 5.328856 5.193573 5.836066 6.545474 6.653934 33 H 3.227752 3.935721 4.328211 4.162311 3.488188 34 H 3.194891 3.588769 4.973246 5.871567 5.649884 35 H 2.749482 4.020693 4.980861 5.054191 4.119700 36 H 7.276438 8.314730 9.600492 10.018012 9.189879 37 H 8.401552 9.223363 10.590116 11.230739 10.583468 38 H 10.113162 10.710376 12.096082 12.919148 12.447067 39 H 8.140005 8.198629 9.492252 10.621192 10.592345 40 H 5.870020 6.123258 7.472971 8.479407 8.313379 41 H 2.148275 1.082620 2.147456 3.408042 3.877840 42 H 3.916306 3.408425 2.147918 1.083418 2.160632 43 H 3.426914 3.879189 3.379157 2.161645 1.084251 44 H 2.830989 4.088785 5.055631 5.137830 4.208621 45 H 3.457438 4.427301 5.663297 6.136097 5.486318 46 H 3.367458 3.696161 4.800996 5.532378 5.326654 47 H 4.024119 4.733243 5.664966 6.017844 5.485036 48 H 2.682896 3.182724 3.949675 4.307265 3.953325 31 32 33 34 35 31 C 0.000000 32 H 6.084004 0.000000 33 H 2.949203 4.193432 0.000000 34 H 4.460134 5.236678 5.144343 0.000000 35 H 2.847227 7.125523 4.557760 3.501914 0.000000 36 H 7.823540 9.184731 8.236153 5.298577 5.194140 37 H 9.205649 9.238093 9.291068 5.767328 6.837393 38 H 11.098230 10.100346 11.021189 7.125186 8.947094 39 H 9.444165 7.977254 9.688494 4.985979 8.039007 40 H 7.114133 6.862806 7.659867 2.702182 5.579276 41 H 3.380444 4.949211 4.586781 3.137229 4.497408 42 H 3.385518 7.244745 4.928704 6.921778 6.063330 43 H 2.136639 7.420511 3.863800 6.579340 4.607600 44 H 2.940535 5.204744 2.595675 3.595359 2.512508 45 H 4.174200 4.699573 3.746558 2.467113 3.186529 46 H 4.336534 7.418094 6.327126 2.583370 3.058989 47 H 4.493995 8.616332 6.748381 3.859225 2.511207 48 H 3.155897 7.713641 5.727778 3.683799 2.474986 36 37 38 39 40 36 H 0.000000 37 H 2.243124 0.000000 38 H 4.679197 2.451650 0.000000 39 H 6.325669 4.960595 4.310291 0.000000 40 H 4.795138 4.304074 4.959832 2.468556 0.000000 41 H 8.233093 8.901447 10.186007 7.363587 5.445631 42 H 11.083013 12.313298 13.991359 11.600951 9.502594 43 H 9.695547 11.226135 13.193028 11.553598 9.233475 44 H 5.692002 6.952797 8.910048 8.104392 5.876243 45 H 4.794426 5.593324 7.329920 6.428079 4.338793 46 H 5.868675 6.841830 8.393742 6.315952 4.010977 47 H 5.464265 6.922726 8.799108 7.495340 5.142265 48 H 6.750944 8.092973 9.880912 8.024055 5.660620 41 42 43 44 45 41 H 0.000000 42 H 4.290230 0.000000 43 H 4.961744 2.517797 0.000000 44 H 4.548965 6.145666 4.692454 0.000000 45 H 4.462950 7.193630 6.168736 1.772648 0.000000 46 H 3.505714 6.492538 6.174315 4.710716 4.363608 47 H 4.878624 6.938245 6.086828 4.843456 4.886551 48 H 3.506569 5.209398 4.674954 4.432164 4.769833 46 47 48 46 H 0.000000 47 H 1.772896 0.000000 48 H 1.772318 1.770288 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2376441 0.0706429 0.0647192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3524029371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.005193 0.004874 -0.007657 Rot= 1.000000 -0.000178 -0.000166 -0.000063 Ang= -0.03 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2904 2415. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2872 848. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28675628 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002425548 0.001118019 -0.000709624 2 9 0.003134971 -0.002441375 0.002198224 3 9 0.003728960 -0.001234072 -0.002354425 4 8 -0.001102285 -0.001446955 0.002822051 5 7 0.017538812 0.004172140 0.003540211 6 7 -0.005299278 -0.009135244 0.005728265 7 7 -0.015050058 0.001167260 -0.005369888 8 7 0.004166252 -0.001758750 0.002294499 9 7 0.035330065 -0.023644221 0.032726101 10 6 -0.016772409 -0.002559930 -0.004088605 11 6 0.019713114 0.008074200 0.001345892 12 6 0.001815467 -0.001882298 0.000846803 13 6 -0.002604609 -0.000200190 -0.000938384 14 6 0.002727075 -0.001081162 0.000759859 15 6 0.000363550 0.000274880 0.000082808 16 6 -0.003033350 0.002854196 -0.003029891 17 6 -0.000479462 0.000447521 -0.000776464 18 6 0.000875389 -0.000248934 -0.000708156 19 6 -0.034063596 0.023691739 -0.031480977 20 6 0.000668647 -0.000398618 0.000353320 21 6 -0.001864749 0.001433054 -0.002132123 22 6 0.003745500 -0.002207492 0.001578937 23 6 -0.002256050 0.000227618 0.000115644 24 6 0.002512055 -0.001827991 0.002501437 25 6 -0.001785876 0.001547166 -0.002834051 26 6 -0.007297308 0.004651834 -0.003635355 27 6 -0.001171558 0.000748619 -0.000279456 28 6 -0.002140831 0.001226810 0.000385360 29 6 0.001502257 -0.000485309 -0.001005110 30 6 -0.000492432 -0.000185820 0.001341255 31 6 0.004583407 -0.005409921 0.005909227 32 1 -0.002497310 -0.000649810 -0.000455970 33 1 0.000760642 0.000922932 -0.000994313 34 1 -0.000014919 0.001390397 -0.001855948 35 1 -0.001635832 0.001868256 -0.000854842 36 1 0.000381884 0.000104124 -0.000622174 37 1 -0.000020887 0.000010568 -0.000316738 38 1 0.000371042 -0.000102800 -0.000460589 39 1 -0.000322948 0.000036533 0.000348160 40 1 -0.000454492 -0.000055586 0.001020945 41 1 -0.000088956 0.000250160 -0.000357491 42 1 0.000221076 -0.000040724 -0.000260400 43 1 0.000031150 -0.000169262 0.000382666 44 1 -0.000534514 0.000666819 -0.000457558 45 1 -0.000223424 0.000187898 -0.000274246 46 1 -0.000277375 0.000214416 -0.000001739 47 1 -0.000257134 -0.000144171 -0.000045535 48 1 -0.000004124 0.000023477 0.000018390 ------------------------------------------------------------------- Cartesian Forces: Max 0.035330065 RMS 0.007221380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053642108 RMS 0.004334541 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 13 ITU= 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00943946 RMS(Int)= 0.00002256 Iteration 2 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29257 0.00008 0.00000 0.00007 0.00007 3.29264 R2 3.23438 0.00104 0.00000 0.00097 0.00097 3.23535 R3 2.57295 -0.00212 0.00000 -0.00197 -0.00197 2.57097 R4 2.53800 0.00458 0.00000 0.00427 0.00427 2.54227 R5 2.66560 -0.00071 0.00000 -0.00066 -0.00066 2.66494 R6 1.84588 -0.00226 0.00000 -0.00211 -0.00211 1.84377 R7 2.59500 -0.01424 0.00000 -0.01327 -0.01326 2.58174 R8 2.53848 0.00491 0.00000 0.00458 0.00459 2.54307 R9 2.73146 0.00004 0.00000 0.00004 0.00004 2.73149 R10 2.50800 -0.00175 0.00000 -0.00163 -0.00163 2.50637 R11 2.56550 0.00114 0.00000 0.00106 0.00105 2.56655 R12 2.54052 -0.02320 0.00000 -0.02162 -0.02162 2.51890 R13 2.46058 0.00537 0.00000 0.00501 0.00501 2.46559 R14 2.60727 -0.00070 0.00000 -0.00065 -0.00065 2.60662 R15 2.16834 0.05364 0.00000 0.05000 0.05000 2.21834 R16 2.04908 -0.00258 0.00000 -0.00241 -0.00241 2.04667 R17 2.04328 0.00021 0.00000 0.00019 0.00019 2.04348 R18 2.92589 0.00064 0.00000 0.00060 0.00060 2.92648 R19 2.06264 0.00085 0.00000 0.00079 0.00079 2.06343 R20 2.06556 -0.00033 0.00000 -0.00031 -0.00031 2.06525 R21 2.96279 -0.00343 0.00000 -0.00320 -0.00320 2.95959 R22 2.87917 -0.00305 0.00000 -0.00284 -0.00284 2.87633 R23 2.88878 -0.00033 0.00000 -0.00031 -0.00031 2.88847 R24 2.84149 -0.00251 0.00000 -0.00234 -0.00234 2.83915 R25 2.06147 0.00256 0.00000 0.00238 0.00238 2.06385 R26 2.06559 -0.00035 0.00000 -0.00032 -0.00032 2.06527 R27 2.06312 0.00028 0.00000 0.00027 0.00027 2.06338 R28 2.06565 -0.00001 0.00000 -0.00001 -0.00001 2.06564 R29 2.59632 0.00193 0.00000 0.00180 0.00180 2.59811 R30 2.04345 -0.00074 0.00000 -0.00069 -0.00069 2.04277 R31 2.75970 0.00265 0.00000 0.00247 0.00247 2.76217 R32 2.68848 0.00157 0.00000 0.00147 0.00147 2.68995 R33 2.65428 -0.00007 0.00000 -0.00007 -0.00007 2.65421 R34 2.65229 0.00031 0.00000 0.00029 0.00029 2.65258 R35 2.60694 0.00394 0.00000 0.00367 0.00367 2.61062 R36 2.05147 -0.00010 0.00000 -0.00009 -0.00009 2.05138 R37 2.65870 -0.00206 0.00000 -0.00192 -0.00192 2.65677 R38 2.05119 -0.00052 0.00000 -0.00048 -0.00048 2.05070 R39 2.65138 -0.00009 0.00000 -0.00008 -0.00009 2.65130 R40 2.60860 0.00450 0.00000 0.00419 0.00419 2.61279 R41 2.05130 -0.00042 0.00000 -0.00039 -0.00039 2.05091 R42 2.05217 -0.00109 0.00000 -0.00102 -0.00102 2.05115 R43 2.63651 0.00096 0.00000 0.00089 0.00089 2.63740 R44 2.66674 -0.01461 0.00000 -0.01361 -0.01361 2.65312 R45 2.61910 0.00115 0.00000 0.00107 0.00107 2.62017 R46 2.04586 -0.00035 0.00000 -0.00033 -0.00033 2.04553 R47 2.61967 -0.00037 0.00000 -0.00035 -0.00035 2.61933 R48 2.62378 0.00268 0.00000 0.00250 0.00250 2.62628 R49 2.04736 0.00026 0.00000 0.00024 0.00024 2.04761 R50 2.61676 0.00022 0.00000 0.00020 0.00020 2.61696 R51 2.04894 -0.00027 0.00000 -0.00025 -0.00025 2.04869 A1 1.56425 -0.00174 0.00000 -0.00162 -0.00162 1.56262 A2 1.85804 -0.00091 0.00000 -0.00085 -0.00085 1.85719 A3 1.90033 0.00746 0.00000 0.00696 0.00697 1.90730 A4 2.13320 -0.00581 0.00000 -0.00542 -0.00542 2.12778 A5 2.24694 -0.00166 0.00000 -0.00155 -0.00156 2.24538 A6 1.80280 -0.01428 0.00000 -0.01331 -0.01331 1.78949 A7 1.79603 -0.00799 0.00000 -0.00745 -0.00746 1.78858 A8 1.95653 -0.00103 0.00000 -0.00096 -0.00096 1.95556 A9 1.99790 0.01235 0.00000 0.01151 0.01150 2.00940 A10 2.12682 -0.00659 0.00000 -0.00614 -0.00614 2.12068 A11 2.15845 -0.00576 0.00000 -0.00537 -0.00536 2.15309 A12 1.92764 0.00246 0.00000 0.00229 0.00230 1.92994 A13 2.13673 0.00028 0.00000 0.00026 0.00026 2.13699 A14 2.21833 -0.00273 0.00000 -0.00254 -0.00255 2.21578 A15 1.95821 0.00154 0.00000 0.00143 0.00143 1.95964 A16 1.88574 -0.00081 0.00000 -0.00075 -0.00075 1.88499 A17 1.87935 -0.00026 0.00000 -0.00025 -0.00025 1.87910 A18 1.93428 -0.00052 0.00000 -0.00048 -0.00048 1.93380 A19 1.91108 -0.00023 0.00000 -0.00021 -0.00021 1.91087 A20 1.89325 0.00025 0.00000 0.00023 0.00023 1.89348 A21 1.91415 0.00013 0.00000 0.00012 0.00012 1.91428 A22 1.92670 -0.00021 0.00000 -0.00020 -0.00020 1.92651 A23 1.86168 0.00146 0.00000 0.00136 0.00136 1.86304 A24 1.90746 0.00016 0.00000 0.00015 0.00015 1.90760 A25 1.91791 -0.00044 0.00000 -0.00041 -0.00041 1.91750 A26 1.93556 -0.00108 0.00000 -0.00100 -0.00100 1.93455 A27 1.93602 0.00079 0.00000 0.00073 0.00073 1.93675 A28 1.93005 -0.00146 0.00000 -0.00136 -0.00136 1.92869 A29 1.88339 -0.00006 0.00000 -0.00005 -0.00005 1.88334 A30 1.92110 0.00047 0.00000 0.00043 0.00043 1.92154 A31 1.90445 -0.00036 0.00000 -0.00033 -0.00033 1.90412 A32 1.88762 0.00062 0.00000 0.00058 0.00058 1.88819 A33 1.92594 -0.00008 0.00000 -0.00007 -0.00007 1.92587 A34 1.93182 0.00008 0.00000 0.00008 0.00008 1.93189 A35 1.93171 -0.00005 0.00000 -0.00004 -0.00004 1.93167 A36 1.89330 0.00002 0.00000 0.00002 0.00002 1.89332 A37 1.89069 0.00006 0.00000 0.00005 0.00005 1.89075 A38 1.88918 -0.00003 0.00000 -0.00003 -0.00003 1.88915 A39 1.98375 0.00143 0.00000 0.00134 0.00134 1.98509 A40 2.14258 -0.00028 0.00000 -0.00026 -0.00026 2.14232 A41 2.15686 -0.00116 0.00000 -0.00108 -0.00108 2.15578 A42 1.92615 0.00259 0.00000 0.00241 0.00241 1.92857 A43 2.10455 -0.00129 0.00000 -0.00121 -0.00121 2.10335 A44 2.25234 -0.00130 0.00000 -0.00121 -0.00121 2.25113 A45 1.99405 -0.00125 0.00000 -0.00116 -0.00116 1.99289 A46 2.08400 0.00152 0.00000 0.00141 0.00141 2.08541 A47 2.20510 -0.00027 0.00000 -0.00025 -0.00025 2.20485 A48 2.11811 -0.00065 0.00000 -0.00061 -0.00061 2.11750 A49 2.09193 0.00185 0.00000 0.00172 0.00172 2.09365 A50 2.07315 -0.00120 0.00000 -0.00111 -0.00111 2.07203 A51 2.10949 0.00068 0.00000 0.00063 0.00063 2.11012 A52 2.09869 -0.00064 0.00000 -0.00060 -0.00060 2.09809 A53 2.07495 -0.00003 0.00000 -0.00003 -0.00003 2.07491 A54 2.09129 0.00055 0.00000 0.00052 0.00052 2.09180 A55 2.09965 0.00004 0.00000 0.00003 0.00003 2.09968 A56 2.09224 -0.00059 0.00000 -0.00055 -0.00055 2.09169 A57 2.09630 0.00010 0.00000 0.00009 0.00009 2.09639 A58 2.09655 0.00041 0.00000 0.00038 0.00038 2.09694 A59 2.09033 -0.00051 0.00000 -0.00047 -0.00047 2.08986 A60 2.09156 0.00041 0.00000 0.00038 0.00038 2.09194 A61 2.09167 -0.00043 0.00000 -0.00040 -0.00040 2.09127 A62 2.09996 0.00003 0.00000 0.00002 0.00002 2.09998 A63 2.11054 0.00007 0.00000 0.00006 0.00006 2.11061 A64 2.08122 -0.00027 0.00000 -0.00025 -0.00025 2.08097 A65 2.09141 0.00021 0.00000 0.00019 0.00019 2.09160 A66 2.08943 0.00680 0.00000 0.00634 0.00634 2.09576 A67 2.15655 -0.00897 0.00000 -0.00836 -0.00836 2.14819 A68 2.03688 0.00217 0.00000 0.00202 0.00202 2.03890 A69 2.09274 0.00015 0.00000 0.00014 0.00014 2.09287 A70 2.08907 0.00021 0.00000 0.00019 0.00019 2.08926 A71 2.10138 -0.00035 0.00000 -0.00033 -0.00033 2.10105 A72 2.06739 0.00106 0.00000 0.00099 0.00099 2.06837 A73 2.07225 0.00128 0.00000 0.00119 0.00119 2.07344 A74 2.14354 -0.00233 0.00000 -0.00218 -0.00217 2.14137 A75 2.06404 -0.00126 0.00000 -0.00118 -0.00118 2.06286 A76 2.10059 0.00040 0.00000 0.00037 0.00037 2.10097 A77 2.11855 0.00086 0.00000 0.00080 0.00080 2.11935 A78 2.08091 0.00018 0.00000 0.00017 0.00017 2.08108 A79 2.11908 0.00024 0.00000 0.00023 0.00023 2.11931 A80 2.08318 -0.00042 0.00000 -0.00039 -0.00039 2.08279 A81 2.09170 -0.00570 0.00000 -0.00532 -0.00531 2.08639 A82 2.04309 0.00460 0.00000 0.00429 0.00429 2.04737 A83 2.14825 0.00110 0.00000 0.00103 0.00103 2.14927 A84 3.14098 0.00015 0.00000 0.00014 0.00014 3.14111 A85 3.11998 0.00152 0.00000 0.00141 0.00141 3.12139 D1 0.00075 -0.00009 0.00000 -0.00008 -0.00008 0.00067 D2 -3.14047 -0.00011 0.00000 -0.00010 -0.00010 -3.14057 D3 0.00490 0.00001 0.00000 0.00001 0.00001 0.00491 D4 -3.12040 0.00002 0.00000 0.00002 0.00002 -3.12037 D5 1.25253 -0.00017 0.00000 -0.00016 -0.00016 1.25237 D6 -0.85017 -0.00032 0.00000 -0.00030 -0.00030 -0.85047 D7 -2.95447 0.00022 0.00000 0.00020 0.00020 -2.95427 D8 0.01117 -0.00034 0.00000 -0.00032 -0.00032 0.01086 D9 3.08004 -0.00052 0.00000 -0.00049 -0.00049 3.07955 D10 -0.01173 0.00013 0.00000 0.00012 0.00012 -0.01161 D11 -3.12196 -0.00033 0.00000 -0.00031 -0.00031 -3.12227 D12 -3.07443 0.00051 0.00000 0.00048 0.00048 -3.07395 D13 0.09853 0.00005 0.00000 0.00004 0.00004 0.09857 D14 -1.43630 -0.00031 0.00000 -0.00029 -0.00029 -1.43659 D15 2.70946 -0.00010 0.00000 -0.00009 -0.00009 2.70937 D16 0.66781 0.00017 0.00000 0.00016 0.00016 0.66797 D17 1.61703 -0.00019 0.00000 -0.00018 -0.00018 1.61685 D18 -0.52039 0.00002 0.00000 0.00002 0.00002 -0.52037 D19 -2.56204 0.00029 0.00000 0.00027 0.00027 -2.56177 D20 -0.00723 0.00028 0.00000 0.00026 0.00026 -0.00698 D21 3.12752 0.00019 0.00000 0.00017 0.00017 3.12770 D22 0.00049 -0.00014 0.00000 -0.00013 -0.00013 0.00035 D23 -3.13413 -0.00005 0.00000 -0.00005 -0.00005 -3.13417 D24 0.00688 -0.00008 0.00000 -0.00007 -0.00007 0.00681 D25 3.11528 0.00049 0.00000 0.00046 0.00046 3.11574 D26 -0.00622 0.00014 0.00000 0.00013 0.00013 -0.00609 D27 3.13500 0.00016 0.00000 0.00015 0.00015 3.13515 D28 0.01026 -0.00016 0.00000 -0.00015 -0.00015 0.01011 D29 -3.13980 -0.00013 0.00000 -0.00012 -0.00012 -3.13992 D30 1.11491 0.00086 0.00000 0.00081 0.00081 1.11571 D31 -3.05394 0.00079 0.00000 0.00073 0.00073 -3.05320 D32 -0.92628 -0.00073 0.00000 -0.00068 -0.00068 -0.92695 D33 -3.05863 0.00053 0.00000 0.00049 0.00049 -3.05814 D34 -0.94428 0.00045 0.00000 0.00042 0.00042 -0.94387 D35 1.18337 -0.00107 0.00000 -0.00099 -0.00099 1.18238 D36 -0.97075 0.00037 0.00000 0.00034 0.00034 -0.97040 D37 1.14360 0.00029 0.00000 0.00027 0.00027 1.14387 D38 -3.01193 -0.00122 0.00000 -0.00114 -0.00114 -3.01307 D39 -1.00049 -0.00048 0.00000 -0.00045 -0.00045 -1.00094 D40 1.13609 -0.00036 0.00000 -0.00033 -0.00033 1.13576 D41 -3.08575 -0.00047 0.00000 -0.00044 -0.00044 -3.08619 D42 -3.10720 -0.00061 0.00000 -0.00057 -0.00057 -3.10777 D43 -0.97062 -0.00049 0.00000 -0.00046 -0.00046 -0.97107 D44 1.09073 -0.00060 0.00000 -0.00056 -0.00056 1.09017 D45 1.05899 0.00052 0.00000 0.00049 0.00049 1.05948 D46 -3.08761 0.00064 0.00000 0.00060 0.00060 -3.08701 D47 -1.02626 0.00053 0.00000 0.00049 0.00050 -1.02577 D48 -0.01490 -0.00016 0.00000 -0.00015 -0.00015 -0.01505 D49 -3.12809 -0.00004 0.00000 -0.00003 -0.00003 -3.12813 D50 2.05883 0.00060 0.00000 0.00056 0.00056 2.05939 D51 -1.05436 0.00073 0.00000 0.00068 0.00068 -1.05368 D52 -2.11352 -0.00019 0.00000 -0.00018 -0.00018 -2.11370 D53 1.05648 -0.00007 0.00000 -0.00006 -0.00006 1.05642 D54 1.01701 -0.00038 0.00000 -0.00035 -0.00035 1.01666 D55 3.11298 -0.00035 0.00000 -0.00033 -0.00033 3.11265 D56 -1.07563 -0.00037 0.00000 -0.00035 -0.00035 -1.07598 D57 -1.12475 0.00061 0.00000 0.00057 0.00057 -1.12418 D58 0.97121 0.00064 0.00000 0.00060 0.00060 0.97181 D59 3.06579 0.00062 0.00000 0.00058 0.00058 3.06637 D60 3.08960 -0.00020 0.00000 -0.00019 -0.00019 3.08942 D61 -1.09761 -0.00017 0.00000 -0.00016 -0.00016 -1.09777 D62 0.99696 -0.00019 0.00000 -0.00018 -0.00018 0.99678 D63 2.26554 -0.00024 0.00000 -0.00023 -0.00023 2.26531 D64 -0.87564 -0.00027 0.00000 -0.00025 -0.00025 -0.87589 D65 -1.87237 0.00008 0.00000 0.00007 0.00007 -1.87229 D66 1.26964 0.00005 0.00000 0.00005 0.00005 1.26969 D67 0.20677 0.00029 0.00000 0.00027 0.00027 0.20704 D68 -2.93441 0.00026 0.00000 0.00024 0.00024 -2.93416 D69 -0.00951 0.00007 0.00000 0.00006 0.00006 -0.00944 D70 3.14124 0.00003 0.00000 0.00003 0.00003 3.14127 D71 3.11402 0.00005 0.00000 0.00005 0.00005 3.11407 D72 -0.01842 0.00002 0.00000 0.00002 0.00002 -0.01840 D73 3.00643 0.00001 0.00000 0.00001 0.00001 3.00644 D74 -0.13504 -0.00004 0.00000 -0.00004 -0.00004 -0.13508 D75 -0.14474 0.00003 0.00000 0.00003 0.00003 -0.14471 D76 2.99697 -0.00002 0.00000 -0.00002 -0.00002 2.99696 D77 3.13643 -0.00002 0.00000 -0.00002 -0.00002 3.13641 D78 -0.01692 0.00001 0.00000 0.00001 0.00001 -0.01692 D79 -0.00528 0.00002 0.00000 0.00002 0.00002 -0.00526 D80 3.12455 0.00005 0.00000 0.00005 0.00005 3.12460 D81 -3.13808 0.00003 0.00000 0.00003 0.00003 -3.13805 D82 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D83 0.00363 -0.00002 0.00000 -0.00002 -0.00002 0.00362 D84 3.13948 -0.00005 0.00000 -0.00004 -0.00004 3.13944 D85 0.00301 0.00001 0.00000 0.00001 0.00001 0.00302 D86 3.13954 -0.00001 0.00000 -0.00001 -0.00001 3.13953 D87 -3.12698 -0.00001 0.00000 -0.00001 -0.00001 -3.12699 D88 0.00955 -0.00003 0.00000 -0.00003 -0.00003 0.00952 D89 3.14101 -0.00007 0.00000 -0.00006 -0.00006 3.14095 D90 0.00097 -0.00005 0.00000 -0.00005 -0.00005 0.00092 D91 0.00446 -0.00005 0.00000 -0.00005 -0.00005 0.00441 D92 -3.13558 -0.00003 0.00000 -0.00003 -0.00003 -3.13561 D93 3.14055 0.00008 0.00000 0.00007 0.00007 3.14062 D94 0.00113 0.00005 0.00000 0.00005 0.00005 0.00118 D95 -0.00259 0.00006 0.00000 0.00005 0.00005 -0.00254 D96 3.14117 0.00004 0.00000 0.00003 0.00003 3.14121 D97 0.00026 -0.00002 0.00000 -0.00002 -0.00002 0.00024 D98 -3.13556 0.00001 0.00000 0.00001 0.00001 -3.13555 D99 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D100 0.00385 0.00003 0.00000 0.00003 0.00003 0.00388 D101 -3.11951 0.00023 0.00000 0.00021 0.00021 -3.11930 D102 0.02086 0.00018 0.00000 0.00017 0.00017 0.02103 D103 -0.00442 -0.00007 0.00000 -0.00007 -0.00007 -0.00449 D104 3.13595 -0.00012 0.00000 -0.00011 -0.00011 3.13584 D105 -0.00347 0.00015 0.00000 0.00014 0.00014 -0.00333 D106 3.11896 -0.00001 0.00000 -0.00001 -0.00001 3.11895 D107 -3.11745 0.00020 0.00000 0.00018 0.00018 -3.11727 D108 0.00498 0.00003 0.00000 0.00003 0.00003 0.00501 D109 -3.14093 -0.00001 0.00000 -0.00001 -0.00001 -3.14094 D110 0.00128 0.00004 0.00000 0.00003 0.00003 0.00131 D111 0.00189 0.00004 0.00000 0.00004 0.00004 0.00193 D112 -3.13908 0.00008 0.00000 0.00008 0.00008 -3.13900 D113 -3.13932 0.00007 0.00000 0.00007 0.00007 -3.13925 D114 0.00014 0.00001 0.00000 0.00001 0.00001 0.00015 D115 0.00166 0.00003 0.00000 0.00003 0.00003 0.00168 D116 3.14111 -0.00004 0.00000 -0.00003 -0.00003 3.14108 D117 -0.00120 -0.00008 0.00000 -0.00007 -0.00007 -0.00128 D118 3.13659 -0.00010 0.00000 -0.00010 -0.00010 3.13649 D119 -3.14063 -0.00001 0.00000 -0.00001 -0.00001 -3.14065 D120 -0.00284 -0.00004 0.00000 -0.00004 -0.00004 -0.00288 D121 3.12075 -0.00022 0.00000 -0.00021 -0.00021 3.12054 D122 -0.00218 0.00004 0.00000 0.00004 0.00004 -0.00214 D123 -0.01712 -0.00020 0.00000 -0.00018 -0.00018 -0.01731 D124 -3.14005 0.00007 0.00000 0.00006 0.00006 -3.13999 Item Value Threshold Converged? Maximum Force 0.053642 0.000002 NO RMS Force 0.004335 0.000001 NO Maximum Displacement 0.057980 0.000006 NO RMS Displacement 0.009441 0.000004 NO Predicted change in Energy=-7.663167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.907899 8.111648 6.748832 2 9 0 -1.926387 10.873230 2.889237 3 9 0 2.422496 9.426237 -0.015559 4 8 0 1.148534 8.361364 4.459550 5 7 0 1.099725 11.248210 4.976740 6 7 0 2.330013 11.003123 5.517865 7 7 0 2.398858 12.852826 4.211147 8 7 0 -0.483950 7.310337 6.523324 9 7 0 3.625707 4.024040 12.041807 10 6 0 3.061982 11.995605 5.029702 11 6 0 1.166718 12.344470 4.199099 12 6 0 -0.017644 10.354853 5.183396 13 6 0 0.006239 9.150026 4.210735 14 6 0 -1.295524 8.301409 4.405886 15 6 0 -1.289323 7.073215 3.496019 16 6 0 -1.438924 7.880077 5.840864 17 6 0 -2.161558 7.394198 8.112446 18 6 0 -0.868467 7.031374 7.818302 19 6 0 2.849312 4.525923 11.318371 20 6 0 0.080053 6.392557 8.728648 21 6 0 -0.210253 6.236403 10.093967 22 6 0 0.690122 5.625815 10.945430 23 6 0 1.917128 5.155217 10.445871 24 6 0 2.219764 5.310021 9.084669 25 6 0 1.309491 5.921114 8.242276 26 6 0 0.119576 9.645680 2.776083 27 6 0 1.229087 9.301277 2.002640 28 6 0 1.341720 9.776452 0.704947 29 6 0 0.387918 10.596352 0.122484 30 6 0 -0.722061 10.952613 0.879104 31 6 0 -0.836913 10.479788 2.175645 32 1 0 4.109808 12.103134 5.281697 33 1 0 0.305122 12.740503 3.679335 34 1 0 0.990707 7.907877 5.308898 35 1 0 -2.149261 8.932182 4.148906 36 1 0 -2.710384 7.267002 9.035019 37 1 0 -1.147056 6.606194 10.499008 38 1 0 0.456647 5.511968 11.999070 39 1 0 3.166728 4.947547 8.697705 40 1 0 1.541565 6.035662 7.188158 41 1 0 1.997995 8.664660 2.421198 42 1 0 0.514167 10.946639 -0.895078 43 1 0 -1.497440 11.595065 0.477409 44 1 0 -0.937225 10.931396 5.063972 45 1 0 0.033209 9.992930 6.213358 46 1 0 -0.412553 6.453533 3.700179 47 1 0 -2.184833 6.469513 3.656765 48 1 0 -1.262097 7.371748 2.444838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846253 0.000000 3 F 8.711959 5.426270 0.000000 4 O 4.664527 4.269718 4.773210 0.000000 5 N 5.388819 3.695352 5.476528 2.933215 0.000000 6 N 6.108324 5.004348 5.754469 3.081366 1.366197 7 N 7.555150 4.937003 5.441242 4.668860 2.201971 8 N 2.562905 5.289746 7.462001 2.833518 4.517388 9 N 9.349446 12.708528 13.266933 9.079614 10.415584 10 C 7.326664 5.543026 5.697829 4.146573 2.100442 11 C 6.404719 3.667095 5.277917 3.991654 1.345734 12 C 3.979464 3.029056 5.817710 2.420314 1.445443 13 C 4.001545 2.907031 4.876080 1.410225 2.486936 14 C 2.850466 3.051634 5.885413 2.445382 3.840147 15 C 3.778747 3.900532 5.625432 2.920764 5.032958 16 C 1.742389 4.231865 7.183235 2.972306 4.305318 17 C 1.712076 6.280197 9.550246 5.023521 5.943233 18 C 2.543628 6.338354 8.828090 4.137436 5.452518 19 C 8.178239 11.582137 12.355291 8.040316 9.405662 20 C 3.975274 7.628954 9.547325 4.821104 6.220443 21 C 4.688685 8.738044 10.922862 6.173201 7.281501 22 C 6.061070 9.964123 11.729775 7.054078 8.210016 23 C 6.759399 10.225996 11.310991 6.834190 8.228250 24 C 6.292709 9.301787 9.989919 5.643576 7.306959 25 C 4.981486 7.978057 9.039718 4.504414 6.251854 26 C 5.225093 2.388650 3.625584 2.354205 2.893387 27 C 6.407512 3.635121 2.347971 2.631793 3.557043 28 C 7.573597 4.081001 1.345309 4.017069 4.524693 29 C 7.806705 3.617677 2.351114 4.938001 4.949282 30 C 6.877694 2.344640 3.608114 4.799301 4.494097 31 C 5.550775 1.360501 4.066336 3.694042 3.491013 32 H 8.205647 6.608492 6.170391 4.842098 3.143961 33 H 6.416511 3.015061 5.396283 4.527354 2.131101 34 H 4.161017 4.812225 5.718853 0.975680 3.358577 35 H 2.829915 2.324673 6.203855 3.361217 4.074948 36 H 2.445218 7.168693 10.626463 6.084717 6.843725 37 H 4.408036 8.759199 11.456459 6.695178 7.555910 38 H 6.755998 10.835637 12.788173 8.089630 9.090167 39 H 7.121147 9.736110 9.825147 5.804241 7.603712 40 H 4.929550 7.342307 8.010342 3.606752 5.679458 41 H 6.565214 4.527429 2.588046 2.229003 3.743316 42 H 8.841779 4.503636 2.593626 5.979809 5.908644 43 H 7.311247 2.553812 4.506965 5.771953 5.206683 44 H 3.830572 2.389832 6.273345 3.364636 2.063285 45 H 3.532148 3.957869 6.695465 2.642310 2.059711 46 H 4.274386 4.741628 5.539060 2.579429 5.187053 47 H 3.574956 4.477568 6.592090 3.915979 5.946982 48 H 4.666956 3.591538 4.883718 3.293865 5.197662 6 7 8 9 10 6 N 0.000000 7 N 2.265757 0.000000 8 N 4.750369 6.661527 0.000000 9 N 9.640967 11.864732 7.625135 0.000000 10 C 1.326312 1.358158 6.062696 10.631710 0.000000 11 C 2.211699 1.332944 5.785259 11.695480 2.098483 12 C 2.458376 3.608964 3.358858 10.019530 3.492819 13 C 3.246919 4.408555 2.995465 10.035037 4.255066 14 C 4.656209 5.865304 2.474757 10.041001 5.746659 15 C 5.712410 6.893330 3.141565 10.319180 6.746552 16 C 4.905367 6.489436 1.304734 8.886574 6.152537 17 C 6.319050 8.112592 2.312295 7.764681 7.613253 18 C 5.594378 7.587904 1.379362 6.861461 6.918693 19 C 8.710319 10.956864 6.469627 1.173897 9.766716 20 C 6.052170 8.217041 2.454358 5.399867 7.346309 21 C 7.079214 9.229956 3.738681 4.837687 8.338028 22 C 7.814291 10.024972 4.875560 3.519287 9.010871 23 C 7.658571 9.917512 5.078985 2.597270 8.799800 24 C 6.719051 8.982049 4.227508 3.517824 7.864421 25 C 5.855826 8.092303 2.846255 4.837373 7.091636 26 C 3.774395 4.188117 4.456444 11.390761 4.388474 27 C 4.057725 4.342738 5.228282 11.592148 4.447698 28 C 5.064151 4.782788 6.577865 12.916317 5.156302 29 C 5.748681 5.084557 7.247676 13.991027 5.761017 30 C 5.553001 4.945044 6.721614 13.838864 5.712642 31 C 4.633977 4.499422 5.391875 12.606856 5.064063 32 H 2.105581 2.153013 6.753899 10.545388 1.083052 33 H 3.240195 2.163139 6.180421 12.527328 3.158898 34 H 3.379047 5.257421 2.001624 8.207282 4.591041 35 H 5.121205 6.005058 3.322875 10.942486 6.108798 36 H 7.192674 8.976387 3.356708 7.726812 8.468911 37 H 7.498985 9.546262 4.091648 5.641544 8.756429 38 H 8.698752 10.877138 5.839747 3.501241 9.869012 39 H 6.890680 9.122076 4.861909 3.499506 7.946090 40 H 5.299735 7.488076 2.483851 5.652272 6.518552 41 H 3.894611 4.572237 4.982137 10.804672 4.362518 42 H 6.665308 5.767075 8.321756 14.998902 6.534119 43 H 6.356570 5.541110 7.479248 14.741179 6.455395 44 H 3.299395 3.943179 3.930296 10.826915 4.138523 45 H 2.603749 4.217126 2.749516 9.083199 3.819059 46 H 5.614661 7.008286 2.951162 9.580853 6.674922 47 H 6.663419 7.878087 3.437608 10.490550 7.742849 48 H 5.961010 6.823831 4.152510 11.278280 6.838073 11 12 13 14 15 11 C 0.000000 12 C 2.515975 0.000000 13 C 3.398723 1.548627 0.000000 14 C 4.738327 2.540499 1.566149 0.000000 15 C 5.857695 3.903019 2.549989 1.528515 0.000000 16 C 5.423612 2.928620 2.521624 1.502414 2.484292 17 C 7.134206 4.684141 4.796417 3.913008 4.709058 18 C 6.743115 4.325753 4.274147 3.666054 4.342925 19 C 10.707233 8.934974 8.943371 8.900360 9.209028 20 C 7.557971 5.317719 5.293451 4.921605 5.451504 21 C 8.599651 6.411897 6.568750 6.147872 6.737772 22 C 9.533125 7.487708 7.631768 7.339431 7.842634 23 C 9.553567 7.646776 7.647674 7.530012 7.890532 24 C 8.629089 6.758420 6.587910 6.572417 6.830487 25 C 7.591256 5.547619 5.327069 5.212466 5.532462 26 C 3.225671 2.513347 1.522086 2.542800 3.020079 27 C 3.753578 3.575132 2.528620 3.626154 3.679243 28 C 4.339867 4.715817 3.803481 4.777840 4.692543 29 C 4.503470 5.082877 4.353313 5.142789 5.158136 30 C 4.065357 4.402324 3.857397 4.449262 4.713784 31 C 3.403814 3.119837 2.573085 3.151132 3.681413 32 H 3.145161 4.483526 5.167889 6.666166 7.592058 33 H 1.081362 2.838610 3.641873 4.774463 5.890162 34 H 4.576679 2.649568 1.928230 2.489408 3.030136 35 H 4.758356 2.763685 2.167362 1.092144 2.149770 36 H 8.012411 5.623226 5.848036 4.949818 5.721669 37 H 8.830075 6.601798 6.880665 6.326289 7.019986 38 H 10.393596 8.374478 8.607932 8.276928 8.819738 39 H 8.885492 7.192325 6.912483 7.041293 7.171638 40 H 6.991140 5.010550 4.574007 4.574246 4.766795 41 H 4.170487 3.814354 2.721234 3.862410 3.807150 42 H 5.322631 6.130325 5.436464 6.194549 6.126803 43 H 4.637922 5.086673 4.709245 5.130484 5.440813 44 H 2.677940 1.091922 2.188930 2.734645 4.179475 45 H 3.297245 1.092884 2.172950 2.809579 4.202114 46 H 6.119327 4.192396 2.776172 2.166173 1.092891 47 H 6.785436 4.703528 3.506113 2.169768 1.091895 48 H 5.805562 4.236423 2.808798 2.170506 1.093089 16 17 18 19 20 16 C 0.000000 17 C 2.432768 0.000000 18 C 2.226203 1.374862 0.000000 19 C 7.722849 6.604073 5.687675 0.000000 20 C 3.585987 2.531365 1.461679 4.226084 0.000000 21 C 4.722307 3.012392 2.498775 3.712930 1.404549 22 C 5.972532 4.391476 3.766130 2.451723 2.423676 23 C 6.316173 5.205150 4.264226 1.423459 2.802626 24 C 5.523899 4.948231 3.755517 2.449605 2.424253 25 C 4.142234 3.772932 2.481115 3.712137 1.403686 26 C 3.865121 6.224911 5.764963 10.326377 6.783613 27 C 4.885699 7.243145 6.585903 10.593016 7.417555 28 C 6.140510 8.533413 7.938526 11.936736 8.798996 29 C 6.589034 8.977367 8.573983 12.971371 9.582940 30 C 5.879918 8.188755 7.971827 12.768530 9.113333 31 C 4.533734 6.820642 6.613028 11.516345 7.777412 32 H 6.995377 8.337700 7.545882 9.769565 7.793015 33 H 5.598003 7.370207 7.148602 11.502482 8.114347 34 H 2.487341 4.249767 3.243746 7.141834 3.849698 35 H 2.115236 4.251493 4.326427 9.787853 5.691535 36 H 3.492148 1.080985 2.220041 6.605864 2.940247 37 H 4.838003 2.710321 2.728475 4.579284 2.164628 38 H 6.864738 5.050112 4.641481 2.675908 3.407774 39 H 6.162248 5.892305 4.625849 2.673276 3.408310 40 H 3.755048 4.051302 2.682681 4.587829 2.153254 41 H 4.911425 7.162839 6.325580 9.849547 6.973154 42 H 7.654494 10.045637 9.652148 13.994529 10.655713 43 H 6.524661 8.739687 8.666694 13.652600 9.881170 44 H 3.188386 4.827416 4.775063 9.720362 5.921635 45 H 2.601937 3.895759 3.487073 7.992482 4.392216 46 H 2.769656 4.838591 4.183382 8.508366 5.052907 47 H 2.704877 4.550679 4.400784 9.371252 5.555144 48 H 3.438410 5.738581 5.398603 10.185382 6.499727 21 22 23 24 25 21 C 0.000000 22 C 1.381479 0.000000 23 C 2.412167 1.405904 0.000000 24 C 2.789596 2.429396 1.403005 0.000000 25 C 2.416151 2.788882 2.410736 1.382627 0.000000 26 C 8.079813 9.122669 9.067585 7.937694 6.720682 27 C 8.771244 9.683647 9.431403 8.189426 7.096833 28 C 10.153534 11.068870 10.796875 9.536231 8.466168 29 C 10.899424 11.913595 11.769314 10.565118 9.414785 30 C 10.364279 11.476061 11.493396 10.383857 9.146557 31 C 9.005490 10.139134 10.214325 9.154473 7.886227 32 H 8.731517 9.258931 8.930290 8.011320 7.404335 33 H 9.149668 10.176599 10.291799 9.385923 8.266393 34 H 5.208936 6.088404 5.901177 4.745091 3.557184 35 H 6.809605 8.073841 8.393614 7.521315 6.146965 36 H 2.904163 4.231621 5.278637 5.304583 4.312685 37 H 1.085543 2.129709 3.390779 3.875035 3.405407 38 H 2.144523 1.085185 2.161643 3.412198 3.874047 39 H 3.874880 3.412607 2.158867 1.085296 2.145828 40 H 3.398954 3.874278 3.395427 2.140856 1.085424 41 H 8.345309 9.143722 8.758888 7.463554 6.471943 42 H 11.977905 12.982287 12.811167 11.587747 10.458474 43 H 11.083785 12.247320 12.349135 11.287352 10.018271 44 H 6.918980 8.086347 8.395022 7.598186 6.344468 45 H 5.406468 6.472692 6.698267 5.912283 4.724944 46 H 6.400671 7.375275 7.253785 6.101594 4.886671 47 H 6.737275 7.880472 8.040238 7.085693 5.791197 48 H 7.804137 8.894916 8.890276 7.775695 6.505974 26 27 28 29 30 26 C 0.000000 27 C 1.395651 0.000000 28 C 2.408389 1.386537 0.000000 29 C 2.831496 2.433058 1.386087 0.000000 30 C 2.452541 2.792171 2.381780 1.389766 0.000000 31 C 1.403971 2.384780 2.721043 2.393589 1.384837 32 H 5.314050 5.186634 5.832872 6.537609 6.637280 33 H 3.229275 3.936151 4.325172 4.153965 3.477492 34 H 3.192801 3.595794 4.981079 5.872831 5.641548 35 H 2.746151 4.019443 4.976002 5.041707 4.100079 36 H 7.269186 8.313366 9.597238 10.005864 9.168212 37 H 8.395618 9.224847 10.590948 11.222734 10.564778 38 H 10.112600 10.718402 12.104808 12.919326 12.435579 39 H 8.150043 8.217866 9.514892 10.637914 10.597831 40 H 5.875431 6.136081 7.487688 8.488495 8.312916 41 H 2.148674 1.082447 2.147625 3.407032 3.874466 42 H 3.914795 3.408092 2.148083 1.083546 2.162410 43 H 3.420343 3.875789 3.379343 2.162862 1.084120 44 H 2.829193 4.089248 5.052582 5.127042 4.190450 45 H 3.455851 4.431553 5.665833 6.130961 5.472266 46 H 3.365548 3.699496 4.805276 5.532053 5.319397 47 H 4.021683 4.733906 5.664420 6.011738 5.472960 48 H 2.681326 3.181921 3.948377 4.302784 3.945346 31 32 33 34 35 31 C 0.000000 32 H 6.062414 0.000000 33 H 2.945532 4.177252 0.000000 34 H 4.446594 5.227783 5.145850 0.000000 35 H 2.830389 7.107327 4.554975 3.500597 0.000000 36 H 7.802749 9.164639 8.230178 5.290819 5.192473 37 H 9.185820 9.223410 9.286900 5.762087 6.836551 38 H 11.083872 10.095155 11.022371 7.126289 8.950625 39 H 9.443098 7.985045 9.700669 4.998263 8.051622 40 H 7.108636 6.858912 7.667823 2.709290 5.590087 41 H 3.375158 4.946242 4.589250 3.150581 4.500697 42 H 3.387138 7.240074 4.918018 6.924629 6.049269 43 H 2.136385 7.401387 3.848842 6.567306 4.582107 44 H 2.925141 5.185837 2.594902 3.594242 2.510624 45 H 4.158999 4.683974 3.747581 2.466232 3.185958 46 H 4.326085 7.407492 6.327833 2.583066 3.059609 47 H 4.482511 8.602360 6.747273 3.857782 2.511614 48 H 3.148517 7.700074 5.727450 3.683123 2.475048 36 37 38 39 40 36 H 0.000000 37 H 2.241412 0.000000 38 H 4.679298 2.453443 0.000000 39 H 6.327250 4.960296 4.308377 0.000000 40 H 4.796474 4.303013 4.959453 2.470603 0.000000 41 H 8.238016 8.909526 10.200532 7.387653 5.462954 42 H 11.069972 12.305459 13.992784 11.620959 9.513777 43 H 9.666232 11.200181 13.174642 11.554965 9.229120 44 H 5.686922 6.949173 8.911153 8.114979 5.884282 45 H 4.787458 5.588363 7.330265 6.437920 4.345727 46 H 5.865345 6.840093 8.397240 6.328864 4.019850 47 H 5.462399 6.921846 8.802747 7.507774 5.152185 48 H 6.748258 8.091290 9.884139 8.036765 5.669633 41 42 43 44 45 41 H 0.000000 42 H 4.290321 0.000000 43 H 4.958190 2.520068 0.000000 44 H 4.553884 6.133274 4.668068 0.000000 45 H 4.472714 7.188237 6.149051 1.773005 0.000000 46 H 3.512210 6.493319 6.164299 4.710251 4.363726 47 H 4.882760 6.931704 6.070593 4.842020 4.885729 48 H 3.507190 5.204805 4.665037 4.431309 4.769713 46 47 48 46 H 0.000000 47 H 1.772883 0.000000 48 H 1.772209 1.770377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2382285 0.0705589 0.0646845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.3047837237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000145 -0.001125 0.001561 Rot= 1.000000 0.000026 0.000014 0.000035 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 910 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1280 226. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28922672 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001276696 0.000564579 -0.000317444 2 9 0.001758627 -0.001266036 0.001422392 3 9 0.002106813 -0.000703555 -0.001297073 4 8 -0.000538266 -0.000968697 0.001632220 5 7 0.009205686 0.002277604 0.002198023 6 7 -0.003218100 -0.004891025 0.003217705 7 7 -0.007006458 0.001258188 -0.003030039 8 7 0.002129156 -0.000720300 0.001001682 9 7 -0.006953580 0.003612999 -0.006356400 10 6 -0.008175755 -0.001354228 -0.002340522 11 6 0.009554909 0.004289133 0.000950448 12 6 0.000837792 -0.001234341 0.000501382 13 6 -0.001679576 -0.000123603 -0.000640247 14 6 0.001623938 -0.000773441 0.000423047 15 6 0.000244584 0.000163269 0.000019581 16 6 -0.001364273 0.001553466 -0.001501029 17 6 -0.000063345 0.000243750 -0.000584610 18 6 0.000267935 -0.000111741 -0.000439665 19 6 0.007090870 -0.002881543 0.006483789 20 6 0.000377926 -0.000231218 0.000188821 21 6 -0.000835522 0.000697880 -0.001009146 22 6 0.001555467 -0.001041887 0.000975575 23 6 -0.000623266 -0.000609308 0.000840544 24 6 0.001377706 -0.000901963 0.000713983 25 6 -0.000711155 0.000730636 -0.001397664 26 6 -0.004021170 0.002173688 -0.002087742 27 6 -0.000743665 0.000533677 -0.000351431 28 6 -0.001110032 0.000518995 0.000591749 29 6 0.000505931 -0.000078860 -0.000525701 30 6 -0.000077257 -0.000074030 0.000449524 31 6 0.002488534 -0.003050640 0.003261536 32 1 -0.001351983 -0.000362647 -0.000288166 33 1 0.000274767 0.000395277 -0.000746952 34 1 0.000010374 0.000796219 -0.000930107 35 1 -0.000933216 0.001137477 -0.000443203 36 1 0.000224104 0.000065882 -0.000357545 37 1 0.000011207 -0.000027189 -0.000190039 38 1 0.000225663 -0.000059529 -0.000332050 39 1 -0.000260105 0.000037577 0.000213018 40 1 -0.000257828 -0.000057972 0.000653604 41 1 0.000021809 0.000091971 -0.000182032 42 1 0.000099080 -0.000012638 -0.000150768 43 1 0.000027956 -0.000095021 0.000211346 44 1 -0.000233154 0.000272266 -0.000200901 45 1 -0.000200846 0.000155653 -0.000193242 46 1 -0.000188015 0.000137808 0.000004870 47 1 -0.000183663 -0.000089173 -0.000062567 48 1 -0.000013907 0.000012591 0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554909 RMS 0.002214092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011090873 RMS 0.001586503 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 13 ITU= 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02520569 RMS(Int)= 0.00017936 Iteration 2 RMS(Cart)= 0.00028661 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29264 -0.00003 0.00000 -0.00015 -0.00016 3.29248 R2 3.23535 0.00037 0.00000 0.00166 0.00166 3.23701 R3 2.57097 -0.00103 0.00000 -0.00464 -0.00464 2.56634 R4 2.54227 0.00257 0.00000 0.01159 0.01159 2.55386 R5 2.66494 -0.00021 0.00000 -0.00093 -0.00093 2.66401 R6 1.84377 -0.00118 0.00000 -0.00533 -0.00533 1.83844 R7 2.58174 -0.00746 0.00000 -0.03364 -0.03361 2.54813 R8 2.54307 0.00295 0.00000 0.01329 0.01334 2.55641 R9 2.73149 0.00045 0.00000 0.00203 0.00203 2.73352 R10 2.50637 -0.00033 0.00000 -0.00149 -0.00153 2.50483 R11 2.56655 0.00087 0.00000 0.00394 0.00389 2.57043 R12 2.51890 -0.01109 0.00000 -0.05000 -0.04999 2.46891 R13 2.46559 0.00261 0.00000 0.01177 0.01177 2.47736 R14 2.60662 -0.00039 0.00000 -0.00177 -0.00176 2.60485 R15 2.21834 -0.01006 0.00000 -0.04536 -0.04536 2.17298 R16 2.04667 -0.00141 0.00000 -0.00636 -0.00636 2.04031 R17 2.04348 0.00028 0.00000 0.00128 0.00128 2.04476 R18 2.92648 0.00067 0.00000 0.00304 0.00304 2.92952 R19 2.06343 0.00036 0.00000 0.00163 0.00163 2.06506 R20 2.06525 -0.00024 0.00000 -0.00110 -0.00110 2.06416 R21 2.95959 -0.00218 0.00000 -0.00981 -0.00981 2.94979 R22 2.87633 -0.00182 0.00000 -0.00822 -0.00822 2.86810 R23 2.88847 -0.00016 0.00000 -0.00072 -0.00072 2.88776 R24 2.83915 -0.00168 0.00000 -0.00757 -0.00757 2.83158 R25 2.06385 0.00149 0.00000 0.00672 0.00672 2.07057 R26 2.06527 -0.00023 0.00000 -0.00103 -0.00103 2.06424 R27 2.06338 0.00019 0.00000 0.00086 0.00086 2.06424 R28 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R29 2.59811 0.00081 0.00000 0.00366 0.00366 2.60177 R30 2.04277 -0.00043 0.00000 -0.00192 -0.00192 2.04084 R31 2.76217 0.00145 0.00000 0.00653 0.00653 2.76870 R32 2.68995 -0.00015 0.00000 -0.00069 -0.00069 2.68926 R33 2.65421 -0.00001 0.00000 -0.00005 -0.00005 2.65416 R34 2.65258 0.00023 0.00000 0.00102 0.00102 2.65360 R35 2.61062 0.00182 0.00000 0.00823 0.00823 2.61884 R36 2.05138 -0.00009 0.00000 -0.00040 -0.00040 2.05098 R37 2.65677 -0.00091 0.00000 -0.00409 -0.00409 2.65268 R38 2.05070 -0.00037 0.00000 -0.00166 -0.00166 2.04904 R39 2.65130 0.00035 0.00000 0.00157 0.00157 2.65287 R40 2.61279 0.00212 0.00000 0.00957 0.00957 2.62235 R41 2.05091 -0.00032 0.00000 -0.00143 -0.00143 2.04949 R42 2.05115 -0.00070 0.00000 -0.00314 -0.00314 2.04801 R43 2.63740 0.00041 0.00000 0.00183 0.00183 2.63923 R44 2.65312 -0.00807 0.00000 -0.03637 -0.03637 2.61675 R45 2.62017 0.00038 0.00000 0.00173 0.00173 2.62191 R46 2.04553 -0.00011 0.00000 -0.00049 -0.00049 2.04504 R47 2.61933 0.00008 0.00000 0.00036 0.00036 2.61969 R48 2.62628 0.00127 0.00000 0.00572 0.00572 2.63199 R49 2.04761 0.00015 0.00000 0.00067 0.00067 2.04828 R50 2.61696 0.00027 0.00000 0.00121 0.00120 2.61816 R51 2.04869 -0.00016 0.00000 -0.00070 -0.00070 2.04799 A1 1.56262 -0.00107 0.00000 -0.00482 -0.00483 1.55780 A2 1.85719 -0.00051 0.00000 -0.00232 -0.00232 1.85488 A3 1.90730 0.00387 0.00000 0.01743 0.01751 1.92480 A4 2.12778 -0.00304 0.00000 -0.01369 -0.01372 2.11405 A5 2.24538 -0.00084 0.00000 -0.00380 -0.00384 2.24155 A6 1.78949 -0.00722 0.00000 -0.03257 -0.03257 1.75692 A7 1.78858 -0.00440 0.00000 -0.01983 -0.01989 1.76868 A8 1.95556 -0.00069 0.00000 -0.00312 -0.00312 1.95244 A9 2.00940 0.00642 0.00000 0.02893 0.02886 2.03826 A10 2.12068 -0.00342 0.00000 -0.01541 -0.01538 2.10530 A11 2.15309 -0.00300 0.00000 -0.01352 -0.01349 2.13960 A12 1.92994 0.00134 0.00000 0.00606 0.00611 1.93605 A13 2.13699 0.00007 0.00000 0.00032 0.00029 2.13728 A14 2.21578 -0.00140 0.00000 -0.00631 -0.00633 2.20944 A15 1.95964 0.00114 0.00000 0.00514 0.00514 1.96478 A16 1.88499 -0.00056 0.00000 -0.00253 -0.00253 1.88245 A17 1.87910 -0.00017 0.00000 -0.00078 -0.00078 1.87833 A18 1.93380 -0.00039 0.00000 -0.00174 -0.00174 1.93206 A19 1.91087 -0.00018 0.00000 -0.00080 -0.00080 1.91007 A20 1.89348 0.00014 0.00000 0.00061 0.00061 1.89410 A21 1.91428 0.00007 0.00000 0.00032 0.00032 1.91460 A22 1.92651 -0.00011 0.00000 -0.00050 -0.00050 1.92601 A23 1.86304 0.00090 0.00000 0.00405 0.00405 1.86708 A24 1.90760 0.00010 0.00000 0.00043 0.00043 1.90803 A25 1.91750 -0.00019 0.00000 -0.00084 -0.00085 1.91665 A26 1.93455 -0.00075 0.00000 -0.00339 -0.00339 1.93117 A27 1.93675 0.00049 0.00000 0.00221 0.00221 1.93896 A28 1.92869 -0.00094 0.00000 -0.00423 -0.00423 1.92446 A29 1.88334 -0.00004 0.00000 -0.00017 -0.00017 1.88317 A30 1.92154 0.00034 0.00000 0.00154 0.00154 1.92308 A31 1.90412 -0.00023 0.00000 -0.00102 -0.00102 1.90309 A32 1.88819 0.00037 0.00000 0.00166 0.00166 1.88985 A33 1.92587 -0.00005 0.00000 -0.00023 -0.00023 1.92564 A34 1.93189 0.00007 0.00000 0.00033 0.00033 1.93222 A35 1.93167 -0.00003 0.00000 -0.00013 -0.00013 1.93154 A36 1.89332 0.00001 0.00000 0.00005 0.00005 1.89337 A37 1.89075 0.00004 0.00000 0.00018 0.00018 1.89093 A38 1.88915 -0.00004 0.00000 -0.00020 -0.00020 1.88895 A39 1.98509 0.00094 0.00000 0.00423 0.00422 1.98931 A40 2.14232 -0.00023 0.00000 -0.00103 -0.00103 2.14129 A41 2.15578 -0.00071 0.00000 -0.00319 -0.00319 2.15259 A42 1.92857 0.00148 0.00000 0.00668 0.00668 1.93525 A43 2.10335 -0.00074 0.00000 -0.00334 -0.00334 2.10001 A44 2.25113 -0.00074 0.00000 -0.00334 -0.00334 2.24779 A45 1.99289 -0.00065 0.00000 -0.00295 -0.00295 1.98994 A46 2.08541 0.00105 0.00000 0.00474 0.00474 2.09015 A47 2.20485 -0.00040 0.00000 -0.00178 -0.00179 2.20307 A48 2.11750 -0.00060 0.00000 -0.00271 -0.00271 2.11479 A49 2.09365 0.00117 0.00000 0.00528 0.00528 2.09893 A50 2.07203 -0.00057 0.00000 -0.00257 -0.00257 2.06947 A51 2.11012 0.00044 0.00000 0.00197 0.00197 2.11210 A52 2.09809 -0.00038 0.00000 -0.00173 -0.00173 2.09636 A53 2.07491 -0.00005 0.00000 -0.00024 -0.00024 2.07467 A54 2.09180 0.00020 0.00000 0.00090 0.00090 2.09270 A55 2.09968 0.00008 0.00000 0.00035 0.00035 2.10004 A56 2.09169 -0.00028 0.00000 -0.00125 -0.00125 2.09044 A57 2.09639 0.00000 0.00000 0.00002 0.00002 2.09641 A58 2.09694 0.00024 0.00000 0.00109 0.00109 2.09802 A59 2.08986 -0.00025 0.00000 -0.00110 -0.00111 2.08875 A60 2.09194 0.00014 0.00000 0.00063 0.00063 2.09257 A61 2.09127 -0.00019 0.00000 -0.00086 -0.00086 2.09041 A62 2.09998 0.00005 0.00000 0.00023 0.00023 2.10021 A63 2.11061 0.00004 0.00000 0.00017 0.00017 2.11078 A64 2.08097 -0.00013 0.00000 -0.00058 -0.00058 2.08039 A65 2.09160 0.00009 0.00000 0.00041 0.00041 2.09201 A66 2.09576 0.00397 0.00000 0.01790 0.01790 2.11366 A67 2.14819 -0.00526 0.00000 -0.02372 -0.02372 2.12447 A68 2.03890 0.00129 0.00000 0.00580 0.00580 2.04471 A69 2.09287 0.00003 0.00000 0.00013 0.00013 2.09301 A70 2.08926 0.00016 0.00000 0.00073 0.00073 2.08999 A71 2.10105 -0.00019 0.00000 -0.00086 -0.00086 2.10019 A72 2.06837 0.00050 0.00000 0.00224 0.00224 2.07061 A73 2.07344 0.00074 0.00000 0.00333 0.00333 2.07677 A74 2.14137 -0.00124 0.00000 -0.00558 -0.00557 2.13580 A75 2.06286 -0.00069 0.00000 -0.00310 -0.00310 2.05977 A76 2.10097 0.00024 0.00000 0.00107 0.00107 2.10204 A77 2.11935 0.00045 0.00000 0.00202 0.00202 2.12138 A78 2.08108 0.00002 0.00000 0.00009 0.00008 2.08116 A79 2.11931 0.00017 0.00000 0.00076 0.00076 2.12007 A80 2.08279 -0.00019 0.00000 -0.00084 -0.00084 2.08195 A81 2.08639 -0.00332 0.00000 -0.01498 -0.01498 2.07141 A82 2.04737 0.00273 0.00000 0.01231 0.01231 2.05969 A83 2.14927 0.00059 0.00000 0.00266 0.00265 2.15192 A84 3.14111 0.00007 0.00000 0.00030 0.00030 3.14141 A85 3.12139 0.00137 0.00000 0.00618 0.00618 3.12757 D1 0.00067 -0.00007 0.00000 -0.00030 -0.00030 0.00037 D2 -3.14057 -0.00010 0.00000 -0.00046 -0.00046 -3.14103 D3 0.00491 0.00000 0.00000 0.00002 0.00002 0.00493 D4 -3.12037 0.00002 0.00000 0.00008 0.00008 -3.12029 D5 1.25237 -0.00017 0.00000 -0.00078 -0.00079 1.25158 D6 -0.85047 -0.00027 0.00000 -0.00121 -0.00121 -0.85167 D7 -2.95427 0.00016 0.00000 0.00071 0.00071 -2.95356 D8 0.01086 -0.00032 0.00000 -0.00144 -0.00142 0.00944 D9 3.07955 -0.00048 0.00000 -0.00214 -0.00213 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0.01011 -0.00012 0.00000 -0.00054 -0.00054 0.00957 D29 -3.13992 -0.00010 0.00000 -0.00045 -0.00045 -3.14037 D30 1.11571 0.00061 0.00000 0.00274 0.00274 1.11845 D31 -3.05320 0.00058 0.00000 0.00259 0.00260 -3.05061 D32 -0.92695 -0.00041 0.00000 -0.00186 -0.00186 -0.92882 D33 -3.05814 0.00040 0.00000 0.00180 0.00180 -3.05634 D34 -0.94387 0.00037 0.00000 0.00166 0.00166 -0.94221 D35 1.18238 -0.00062 0.00000 -0.00280 -0.00280 1.17958 D36 -0.97040 0.00022 0.00000 0.00097 0.00097 -0.96943 D37 1.14387 0.00018 0.00000 0.00082 0.00082 1.14469 D38 -3.01307 -0.00081 0.00000 -0.00363 -0.00363 -3.01670 D39 -1.00094 -0.00032 0.00000 -0.00146 -0.00146 -1.00240 D40 1.13576 -0.00020 0.00000 -0.00091 -0.00091 1.13484 D41 -3.08619 -0.00031 0.00000 -0.00140 -0.00140 -3.08759 D42 -3.10777 -0.00040 0.00000 -0.00182 -0.00182 -3.10959 D43 -0.97107 -0.00028 0.00000 -0.00127 -0.00127 -0.97234 D44 1.09017 -0.00039 0.00000 -0.00176 -0.00176 1.08841 D45 1.05948 0.00025 0.00000 0.00112 0.00112 1.06060 D46 -3.08701 0.00037 0.00000 0.00167 0.00167 -3.08534 D47 -1.02577 0.00026 0.00000 0.00118 0.00118 -1.02459 D48 -0.01505 -0.00007 0.00000 -0.00033 -0.00033 -0.01539 D49 -3.12813 0.00006 0.00000 0.00026 0.00026 -3.12787 D50 2.05939 0.00043 0.00000 0.00193 0.00193 2.06133 D51 -1.05368 0.00056 0.00000 0.00252 0.00252 -1.05116 D52 -2.11370 -0.00006 0.00000 -0.00028 -0.00028 -2.11398 D53 1.05642 0.00007 0.00000 0.00031 0.00031 1.05673 D54 1.01666 -0.00023 0.00000 -0.00104 -0.00104 1.01562 D55 3.11265 -0.00020 0.00000 -0.00091 -0.00091 3.11174 D56 -1.07598 -0.00023 0.00000 -0.00103 -0.00103 -1.07701 D57 -1.12418 0.00039 0.00000 0.00176 0.00176 -1.12242 D58 0.97181 0.00042 0.00000 0.00189 0.00189 0.97370 D59 3.06637 0.00039 0.00000 0.00177 0.00177 3.06813 D60 3.08942 -0.00012 0.00000 -0.00056 -0.00056 3.08886 D61 -1.09777 -0.00009 0.00000 -0.00043 -0.00043 -1.09820 D62 0.99678 -0.00012 0.00000 -0.00055 -0.00055 0.99623 D63 2.26531 -0.00015 0.00000 -0.00066 -0.00066 2.26465 D64 -0.87589 -0.00019 0.00000 -0.00084 -0.00084 -0.87673 D65 -1.87229 0.00007 0.00000 0.00031 0.00031 -1.87198 D66 1.26969 0.00003 0.00000 0.00014 0.00014 1.26982 D67 0.20704 0.00021 0.00000 0.00096 0.00097 0.20801 D68 -2.93416 0.00018 0.00000 0.00079 0.00079 -2.93337 D69 -0.00944 0.00005 0.00000 0.00025 0.00025 -0.00920 D70 3.14127 0.00002 0.00000 0.00011 0.00011 3.14138 D71 3.11407 0.00004 0.00000 0.00020 0.00020 3.11427 D72 -0.01840 0.00001 0.00000 0.00006 0.00006 -0.01834 D73 3.00644 0.00002 0.00000 0.00007 0.00007 3.00651 D74 -0.13508 -0.00002 0.00000 -0.00009 -0.00009 -0.13517 D75 -0.14471 0.00004 0.00000 0.00017 0.00017 -0.14454 D76 2.99696 0.00000 0.00000 0.00001 0.00001 2.99697 D77 3.13641 -0.00002 0.00000 -0.00007 -0.00007 3.13634 D78 -0.01692 0.00001 0.00000 0.00005 0.00005 -0.01686 D79 -0.00526 0.00002 0.00000 0.00009 0.00009 -0.00517 D80 3.12460 0.00005 0.00000 0.00021 0.00021 3.12481 D81 -3.13805 0.00002 0.00000 0.00009 0.00009 -3.13796 D82 -0.00223 -0.00000 0.00000 -0.00001 -0.00001 -0.00225 D83 0.00362 -0.00002 0.00000 -0.00007 -0.00007 0.00355 D84 3.13944 -0.00004 0.00000 -0.00017 -0.00017 3.13926 D85 0.00302 0.00001 0.00000 0.00006 0.00006 0.00308 D86 3.13953 -0.00001 0.00000 -0.00003 -0.00003 3.13950 D87 -3.12699 -0.00001 0.00000 -0.00005 -0.00005 -3.12704 D88 0.00952 -0.00003 0.00000 -0.00014 -0.00014 0.00938 D89 3.14095 -0.00006 0.00000 -0.00028 -0.00028 3.14066 D90 0.00092 -0.00005 0.00000 -0.00022 -0.00022 0.00070 D91 0.00441 -0.00004 0.00000 -0.00020 -0.00020 0.00421 D92 -3.13561 -0.00003 0.00000 -0.00014 -0.00014 -3.13575 D93 3.14062 0.00007 0.00000 0.00031 0.00031 3.14093 D94 0.00118 0.00005 0.00000 0.00022 0.00022 0.00140 D95 -0.00254 0.00006 0.00000 0.00025 0.00025 -0.00229 D96 3.14121 0.00003 0.00000 0.00015 0.00015 3.14136 D97 0.00024 -0.00002 0.00000 -0.00010 -0.00010 0.00013 D98 -3.13555 0.00000 0.00000 0.00001 0.00001 -3.13554 D99 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D100 0.00388 0.00002 0.00000 0.00010 0.00010 0.00397 D101 -3.11930 0.00017 0.00000 0.00079 0.00079 -3.11851 D102 0.02103 0.00014 0.00000 0.00062 0.00063 0.02165 D103 -0.00449 -0.00006 0.00000 -0.00026 -0.00026 -0.00474 D104 3.13584 -0.00009 0.00000 -0.00042 -0.00042 3.13542 D105 -0.00333 0.00014 0.00000 0.00063 0.00063 -0.00270 D106 3.11895 -0.00005 0.00000 -0.00023 -0.00022 3.11873 D107 -3.11727 0.00022 0.00000 0.00099 0.00098 -3.11628 D108 0.00501 0.00003 0.00000 0.00014 0.00014 0.00514 D109 -3.14094 -0.00001 0.00000 -0.00004 -0.00004 -3.14097 D110 0.00131 0.00002 0.00000 0.00010 0.00010 0.00141 D111 0.00193 0.00003 0.00000 0.00013 0.00013 0.00206 D112 -3.13900 0.00006 0.00000 0.00026 0.00026 -3.13874 D113 -3.13925 0.00006 0.00000 0.00027 0.00027 -3.13898 D114 0.00015 0.00000 0.00000 0.00002 0.00002 0.00016 D115 0.00168 0.00003 0.00000 0.00014 0.00014 0.00182 D116 3.14108 -0.00003 0.00000 -0.00012 -0.00012 3.14096 D117 -0.00128 -0.00006 0.00000 -0.00027 -0.00027 -0.00155 D118 3.13649 -0.00010 0.00000 -0.00044 -0.00044 3.13605 D119 -3.14065 -0.00000 0.00000 -0.00001 -0.00001 -3.14066 D120 -0.00288 -0.00004 0.00000 -0.00018 -0.00018 -0.00306 D121 3.12054 -0.00022 0.00000 -0.00099 -0.00099 3.11955 D122 -0.00214 0.00003 0.00000 0.00013 0.00013 -0.00201 D123 -0.01731 -0.00018 0.00000 -0.00083 -0.00084 -0.01814 D124 -3.13999 0.00006 0.00000 0.00029 0.00029 -3.13970 Item Value Threshold Converged? Maximum Force 0.011091 0.000002 NO RMS Force 0.001587 0.000001 NO Maximum Displacement 0.137644 0.000006 NO RMS Displacement 0.025192 0.000004 NO Predicted change in Energy=-2.220172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.896386 8.125594 6.731704 2 9 0 -1.892187 10.831753 2.962075 3 9 0 2.401618 9.447010 -0.059476 4 8 0 1.156073 8.350382 4.458675 5 7 0 1.113456 11.246334 4.975944 6 7 0 2.318505 10.989980 5.523992 7 7 0 2.382581 12.855890 4.202504 8 7 0 -0.467628 7.311607 6.509614 9 7 0 3.577009 4.024452 12.068866 10 6 0 3.032081 11.989982 5.026238 11 6 0 1.178780 12.348247 4.193913 12 6 0 -0.004757 10.350806 5.176044 13 6 0 0.018579 9.143272 4.204166 14 6 0 -1.282793 8.302403 4.393822 15 6 0 -1.281121 7.073868 3.485035 16 6 0 -1.427465 7.885949 5.825904 17 6 0 -2.147192 7.406608 8.094046 18 6 0 -0.853188 7.036396 7.804090 19 6 0 2.828362 4.521811 11.351637 20 6 0 0.090179 6.394078 8.722841 21 6 0 -0.210386 6.245420 10.086749 22 6 0 0.681670 5.631812 10.951766 23 6 0 1.908478 5.151638 10.467145 24 6 0 2.223621 5.297684 9.106957 25 6 0 1.321483 5.912167 8.250077 26 6 0 0.133315 9.636493 2.773402 27 6 0 1.233260 9.301329 1.980731 28 6 0 1.326509 9.788277 0.684887 29 6 0 0.358565 10.610780 0.129598 30 6 0 -0.739234 10.952272 0.915782 31 6 0 -0.824444 10.461938 2.208781 32 1 0 4.075902 12.100129 5.279281 33 1 0 0.316898 12.740897 3.670657 34 1 0 0.991529 7.901501 5.305960 35 1 0 -2.135834 8.938719 4.133085 36 1 0 -2.695773 7.283048 9.016066 37 1 0 -1.148162 6.622708 10.481938 38 1 0 0.438977 5.524709 12.003122 39 1 0 3.171124 4.927453 8.730929 40 1 0 1.562904 6.019604 7.199023 41 1 0 2.009821 8.663317 2.382014 42 1 0 0.463464 10.973888 -0.886272 43 1 0 -1.526098 11.595741 0.539876 44 1 0 -0.923610 10.929082 5.051602 45 1 0 0.041123 9.989542 6.205856 46 1 0 -0.408019 6.450586 3.691030 47 1 0 -2.180095 6.474181 3.644557 48 1 0 -1.250851 7.371673 2.433726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.747822 0.000000 3 F 8.714075 5.429921 0.000000 4 O 4.651840 4.205817 4.813280 0.000000 5 N 5.375923 3.641625 5.500216 2.942094 0.000000 6 N 6.071109 4.931366 5.793339 3.074675 1.348412 7 N 7.525958 4.889727 5.457591 4.676489 2.190790 8 N 2.571141 5.196714 7.479670 2.814571 4.509329 9 N 9.338604 12.616858 13.337254 9.082379 10.417975 10 C 7.279343 5.463577 5.720898 4.133791 2.058316 11 C 6.393603 3.639782 5.291863 4.006687 1.352795 12 C 3.966506 2.948789 5.832509 2.421537 1.446517 13 C 3.990130 2.836333 4.893851 1.409731 2.493445 14 C 2.846162 2.969658 5.892102 2.440200 3.840261 15 C 3.775721 3.842993 5.635417 2.918455 5.036495 16 C 1.742306 4.134640 7.192808 2.959676 4.297779 17 C 1.712954 6.175255 9.556925 5.001818 5.924346 18 C 2.551671 6.239340 8.845365 4.117704 5.439639 19 C 8.191690 11.510156 12.435963 8.060238 9.423883 20 C 3.985266 7.537185 9.580826 4.811066 6.215361 21 C 4.691054 8.638512 10.955301 6.162247 7.272003 22 C 6.068802 9.874172 11.779702 7.055204 8.210952 23 C 6.773822 10.150608 11.379945 6.848342 8.242006 24 C 6.312953 9.237173 10.063402 5.662609 7.326948 25 C 4.999514 7.905249 9.094530 4.510763 6.262313 26 C 5.208652 2.359428 3.634047 2.353776 2.898871 27 C 6.403755 3.615751 2.355574 2.655271 3.573331 28 C 7.560513 4.078533 1.351443 4.042037 4.537014 29 C 7.769084 3.624588 2.358850 4.948366 4.945792 30 C 6.816771 2.351837 3.616890 4.786869 4.472566 31 C 5.496206 1.358046 4.072167 3.666489 3.468131 32 H 8.155935 6.526584 6.192301 4.822800 3.097913 33 H 6.402829 3.004492 5.395335 4.538921 2.138223 34 H 4.147150 4.732440 5.758893 0.972862 3.363284 35 H 2.827089 2.239243 6.198742 3.359881 4.073498 36 H 2.443039 7.063276 10.631631 6.061825 6.822056 37 H 4.402183 8.649738 11.476019 6.676380 7.537161 38 H 6.758484 10.739626 12.835212 8.088098 9.086976 39 H 7.144207 9.683881 9.914119 5.833440 7.632965 40 H 4.953670 7.283279 8.070710 3.620434 5.697612 41 H 6.578740 4.501583 2.593945 2.267011 3.768809 42 H 8.799712 4.514318 2.602189 5.994243 5.904430 43 H 7.228994 2.566077 4.516992 5.751816 5.173784 44 H 3.817608 2.305154 6.275093 3.365462 2.063010 45 H 3.518491 3.868994 6.717191 2.642461 2.059637 46 H 4.271220 4.682815 5.562276 2.577767 5.192791 47 H 3.573614 4.420081 6.599217 3.913175 5.949245 48 H 4.663561 3.558457 4.885039 3.294173 5.202482 6 7 8 9 10 6 N 0.000000 7 N 2.287369 0.000000 8 N 4.718519 6.647220 0.000000 9 N 9.640425 11.886993 7.620352 0.000000 10 C 1.325502 1.360215 6.027899 10.646371 0.000000 11 C 2.216522 1.306489 5.782809 11.706919 2.062970 12 C 2.434575 3.594803 3.351029 10.018124 3.454233 13 C 3.231398 4.401369 2.984373 10.035848 4.226199 14 C 4.633541 5.848573 2.474419 10.041158 5.711071 15 C 5.696542 6.882533 3.141078 10.323882 6.719167 16 C 4.874264 6.469328 1.310960 8.884284 6.113110 17 C 6.276000 8.084405 2.310927 7.746267 7.565952 18 C 5.557815 7.570213 1.378428 6.847392 6.881118 19 C 8.721159 10.989345 6.487811 1.149894 9.789063 20 C 6.026639 8.212403 2.459955 5.382285 7.323510 21 C 7.051588 9.222046 3.741500 4.817244 8.313986 22 C 7.800635 10.031596 4.886236 3.494926 9.003479 23 C 7.660883 9.941127 5.096410 2.572946 8.810727 24 C 6.726729 9.011404 4.247928 3.496525 7.879894 25 C 5.848913 8.107039 2.861566 4.820168 7.089367 26 C 3.764668 4.179240 4.441341 11.391211 4.360852 27 C 4.072345 4.346507 5.230946 11.623642 4.442941 28 C 5.083806 4.785308 6.578774 12.956906 5.157889 29 C 5.751925 5.072053 7.229920 14.010147 5.746910 30 C 5.530532 4.916506 6.679758 13.820851 5.674109 31 C 4.598650 4.471125 5.343133 12.571209 5.014557 32 H 2.093027 2.144285 6.714710 10.562382 1.079688 33 H 3.241449 2.136149 6.176759 12.535336 3.126291 34 H 3.368547 5.262947 1.981388 8.212985 4.577967 35 H 5.097394 5.980395 3.328407 10.943638 6.067560 36 H 7.146951 8.945201 3.353766 7.699729 8.419161 37 H 7.461372 9.526279 4.088650 5.621077 8.720477 38 H 8.682220 10.879957 5.847526 3.478841 9.859050 39 H 6.911269 9.164527 4.884562 3.481663 7.976427 40 H 5.299180 7.509048 2.503521 5.634947 6.521112 41 H 3.921821 4.585936 5.000196 10.854044 4.370771 42 H 6.673299 5.755049 8.305322 15.027456 6.525950 43 H 6.323712 5.502781 7.423742 14.706588 6.407798 44 H 3.276915 3.919752 3.926811 10.824578 4.095564 45 H 2.579202 4.208538 2.742706 9.080731 3.786699 46 H 5.603550 7.005496 2.947766 9.589302 6.655973 47 H 6.645459 7.864829 3.441276 10.493542 7.713618 48 H 5.948293 6.812272 4.150893 11.284860 6.811271 11 12 13 14 15 11 C 0.000000 12 C 2.520935 0.000000 13 C 3.408524 1.550236 0.000000 14 C 4.740058 2.537953 1.560960 0.000000 15 C 5.862823 3.902172 2.547313 1.528135 0.000000 16 C 5.419226 2.919236 2.510366 1.498408 2.482048 17 C 7.119896 4.666161 4.778884 3.904010 4.701466 18 C 6.736322 4.314136 4.261262 3.662958 4.340365 19 C 10.733463 8.952189 8.963209 8.922201 9.234949 20 C 7.559654 5.314553 5.289765 4.926172 5.456848 21 C 8.596500 6.404023 6.561612 6.147411 6.739098 22 C 9.540764 7.489929 7.635452 7.348320 7.853925 23 C 9.574815 7.660782 7.663535 7.549623 7.913178 24 C 8.656797 6.778775 6.609698 6.598251 6.858867 25 C 7.608940 5.559686 5.339194 5.231271 5.552362 26 C 3.234881 2.510378 1.517734 2.531979 3.012324 27 C 3.766278 3.583869 2.538522 3.626483 3.680574 28 C 4.346094 4.717966 3.809467 4.772051 4.691330 29 C 4.495575 5.066183 4.344108 5.119205 5.143664 30 C 4.046438 4.364751 3.828868 4.406134 4.683665 31 C 3.392907 3.080404 2.535967 3.106135 3.649164 32 H 3.103692 4.441010 5.134272 6.627396 7.561767 33 H 1.082040 2.842918 3.649182 4.773070 5.890954 34 H 4.587511 2.647369 1.924208 2.482994 3.027488 35 H 4.755549 2.761022 2.165269 1.095700 2.151319 36 H 7.995096 5.603434 5.829453 4.939711 5.712907 37 H 8.816786 6.584724 6.864761 6.317014 7.012694 38 H 10.396717 8.372402 8.607813 8.281397 8.827029 39 H 8.923124 7.220540 6.942856 7.073766 7.207565 40 H 7.016407 5.030837 4.594715 4.601991 4.795170 41 H 4.189548 3.835721 2.741467 3.875427 3.817500 42 H 5.311197 6.112213 5.427858 6.169735 6.112451 43 H 4.608103 5.035713 4.672008 5.075251 5.401973 44 H 2.677630 1.092785 2.189745 2.731506 4.176676 45 H 3.302373 1.092304 2.173348 2.807607 4.201470 46 H 6.128068 4.192804 2.774139 2.165265 1.092347 47 H 6.788850 4.701678 3.503053 2.170011 1.092349 48 H 5.810994 4.236543 2.807930 2.170082 1.093094 16 17 18 19 20 16 C 0.000000 17 C 2.427394 0.000000 18 C 2.228172 1.376800 0.000000 19 C 7.743592 6.609848 5.697547 0.000000 20 C 3.594602 2.535040 1.465134 4.232446 0.000000 21 C 4.725190 3.011718 2.499875 3.715475 1.404523 22 C 5.983648 4.395330 3.773130 2.449548 2.428789 23 C 6.336095 5.212001 4.274457 1.423093 2.809354 24 C 5.549311 4.957575 3.766608 2.450772 2.429238 25 C 4.162829 3.780133 2.488371 3.717990 1.404227 26 C 3.849443 6.203414 5.748174 10.344533 6.775761 27 C 4.885500 7.238096 6.587464 10.639643 7.430665 28 C 6.134597 8.522592 7.937693 11.990445 8.812366 29 C 6.562203 8.943040 8.552332 13.004215 9.575825 30 C 5.829691 8.129056 7.924383 12.766583 9.078283 31 C 4.481399 6.761734 6.560689 11.498692 7.734145 32 H 6.953069 8.287276 7.504131 9.790851 7.765508 33 H 5.590922 7.354777 7.141127 11.526416 8.115298 34 H 2.474291 4.227282 3.223669 7.165645 3.841852 35 H 2.115596 4.246964 4.329005 9.811208 5.700543 36 H 3.485574 1.079967 2.219199 6.602680 2.939010 37 H 4.832436 2.704549 2.725622 4.580708 2.163373 38 H 6.871469 5.050811 4.646156 2.671965 3.411409 39 H 6.191841 5.902230 4.636999 2.673975 3.412224 40 H 3.782989 4.060746 2.690255 4.592273 2.152015 41 H 4.927435 7.175471 6.343705 9.913437 7.002896 42 H 7.626552 10.009352 9.631189 14.035258 10.651246 43 H 6.458667 8.660259 8.602862 13.634368 9.830085 44 H 3.180263 4.812633 4.768034 9.737600 5.922164 45 H 2.593496 3.876278 3.474941 8.008986 4.389189 46 H 2.767169 4.829622 4.178350 8.536933 5.056729 47 H 2.705146 4.546258 4.402100 9.396568 5.563230 48 H 3.435483 5.730958 5.395494 10.212289 6.504385 21 22 23 24 25 21 C 0.000000 22 C 1.385832 0.000000 23 C 2.414672 1.403738 0.000000 24 C 2.789728 2.427462 1.403837 0.000000 25 C 2.414755 2.790534 2.416270 1.387690 0.000000 26 C 8.068615 9.122707 9.080684 7.956667 6.728768 27 C 8.782381 9.708195 9.470748 8.233655 7.127334 28 C 10.164098 11.095080 10.841111 9.586526 8.500374 29 C 10.886916 11.916955 11.792767 10.597188 9.431138 30 C 10.321859 11.447586 11.484175 10.385000 9.134610 31 C 8.956477 10.101400 10.191601 9.140298 7.861468 32 H 8.704116 9.248622 8.938299 8.022176 7.396170 33 H 9.145244 10.182665 10.311267 9.412245 8.283226 34 H 5.200303 6.092834 5.919492 4.769223 3.568494 35 H 6.812292 8.085070 8.415388 7.549926 6.169496 36 H 2.898307 4.228550 5.277089 5.305692 4.313282 37 H 1.085331 2.133283 3.392243 3.874942 3.403706 38 H 2.147925 1.084307 2.158203 3.409438 3.874827 39 H 3.874260 3.409636 2.158467 1.084542 2.149896 40 H 3.396250 3.874278 3.399031 2.144278 1.083763 41 H 8.374873 9.186656 8.815414 7.523168 6.517423 42 H 11.967443 12.989400 12.840824 11.626782 10.479985 43 H 11.022696 12.200415 12.323695 11.274786 9.992945 44 H 6.913616 8.090112 8.409976 7.619948 6.359255 45 H 5.398430 6.474857 6.711999 5.932387 4.737421 46 H 6.402060 7.387563 7.277991 6.130821 4.905709 47 H 6.740470 7.892692 8.063081 7.114399 5.812721 48 H 7.805113 8.906108 8.913235 7.804191 6.525106 26 27 28 29 30 26 C 0.000000 27 C 1.396618 0.000000 28 C 2.410114 1.387453 0.000000 29 C 2.826601 2.430319 1.386280 0.000000 30 C 2.437902 2.783966 2.382329 1.392791 0.000000 31 C 1.384723 2.373430 2.720785 2.396803 1.385473 32 H 5.281376 5.176324 5.832005 6.523495 6.598730 33 H 3.236679 3.940329 4.318808 4.132582 3.450207 34 H 3.187566 3.615950 5.002644 5.876696 5.619289 35 H 2.735811 4.014338 4.959802 5.004571 4.044246 36 H 7.246606 8.307027 9.584543 9.968555 9.105265 37 H 8.375357 9.225871 10.589005 11.195798 10.508267 38 H 10.108805 10.739742 12.127167 12.917243 12.400634 39 H 8.178965 8.273528 9.579614 10.686140 10.614418 40 H 5.891666 6.173245 7.529458 8.515051 8.313253 41 H 2.149775 1.082189 2.147717 3.404796 3.866064 42 H 3.910350 3.407308 2.149200 1.083902 2.166645 43 H 3.403078 3.867099 3.380137 2.165740 1.083749 44 H 2.824547 4.090466 5.043081 5.096215 4.139992 45 H 3.451794 4.443704 5.672197 6.116176 5.433294 46 H 3.359328 3.707513 4.815149 5.529798 5.298762 47 H 4.013851 4.734140 5.660314 5.992594 5.438345 48 H 2.675949 3.177984 3.942232 4.288477 3.922575 31 32 33 34 35 31 C 0.000000 32 H 6.010411 0.000000 33 H 2.938265 4.138643 0.000000 34 H 4.409775 5.209851 5.152581 0.000000 35 H 2.782604 7.063565 4.548218 3.497407 0.000000 36 H 7.742502 9.111719 8.212046 5.267216 5.186355 37 H 9.126314 9.184804 9.272118 5.744940 6.829885 38 H 11.040905 10.083324 11.023531 7.127863 8.956707 39 H 9.441054 8.011229 9.736676 5.032496 8.086670 40 H 7.094806 6.853711 7.692703 2.729779 5.621554 41 H 3.361265 4.947174 4.599266 3.188533 4.508720 42 H 3.391188 7.234098 4.889725 6.932687 6.007680 43 H 2.136135 7.355187 3.809174 6.534632 4.510288 44 H 2.882653 5.139875 2.593943 3.591476 2.504936 45 H 4.116913 4.646780 3.751431 2.464346 3.184297 46 H 4.296675 7.385487 6.331976 2.582999 3.061301 47 H 4.449882 8.570947 6.745916 3.854440 2.512880 48 H 3.127644 7.670058 5.728560 3.682216 2.475207 36 37 38 39 40 36 H 0.000000 37 H 2.231576 0.000000 38 H 4.673427 2.457359 0.000000 39 H 6.328555 4.959451 4.304485 0.000000 40 H 4.799403 4.300133 4.958579 2.475056 0.000000 41 H 8.249752 8.930045 10.241296 7.457482 5.512942 42 H 11.029931 12.278693 13.993950 11.678243 9.545978 43 H 9.581924 11.122882 13.119641 11.559555 9.218432 44 H 5.670194 6.934250 8.909968 8.143945 5.907380 45 H 4.765815 5.570893 7.328119 6.465110 4.366075 46 H 5.855153 6.833290 8.406278 6.366379 4.046763 47 H 5.456492 6.916410 8.810599 7.543149 5.181787 48 H 6.739648 8.083638 9.891418 8.073589 5.696786 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.949273 2.525660 0.000000 44 H 4.567867 6.097895 4.600337 0.000000 45 H 4.500713 7.172558 6.094209 1.773625 0.000000 46 H 3.529256 6.493954 6.136163 4.708918 4.364663 47 H 4.893029 6.911163 6.024710 4.837838 4.883833 48 H 3.507563 5.190107 4.637368 4.428941 4.769843 46 47 48 46 H 0.000000 47 H 1.772843 0.000000 48 H 1.771887 1.770621 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403948 0.0704993 0.0647804 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0095919665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.002345 -0.002137 0.003197 Rot= 1.000000 0.000073 0.000090 0.000177 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3505 3426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2784 2668. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28797689 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001585149 -0.000731113 0.000382113 2 9 -0.002002780 0.002041723 -0.001024060 3 9 -0.002154300 0.000692582 0.001526657 4 8 0.000867019 0.000525412 -0.001611511 5 7 -0.013494218 -0.002054635 -0.002365552 6 7 0.004052273 0.005876586 -0.002703839 7 7 0.014452888 0.001716381 0.003183263 8 7 -0.002676055 0.001546606 -0.001645077 9 7 0.030409856 -0.020854198 0.029242761 10 6 0.013088990 0.001397315 0.002377175 11 6 -0.017821026 -0.006338225 -0.000075023 12 6 -0.001346738 0.000575759 -0.000453698 13 6 0.001364892 0.000203687 0.000412671 14 6 -0.001651902 0.000063686 -0.000652048 15 6 -0.000107696 -0.000098804 -0.000172503 16 6 0.002176706 -0.001541477 0.002008062 17 6 0.000781044 -0.000331305 0.000225402 18 6 -0.001157023 0.000160492 0.000363467 19 6 -0.029320356 0.020758399 -0.028420338 20 6 0.000035257 -0.000024860 0.000116189 21 6 0.001130946 -0.000667505 0.000927353 22 6 -0.001399567 0.000903615 -0.001381809 23 6 -0.000814239 0.000268985 -0.001892900 24 6 -0.001892945 0.000986397 -0.000687651 25 6 0.000851819 -0.000748241 0.001888244 26 6 0.005488109 -0.004851608 0.002251633 27 6 0.000619769 -0.000272044 -0.000362452 28 6 0.001404867 -0.000972408 0.000485635 29 6 -0.001501672 0.000609669 0.000792957 30 6 0.000623919 0.000271834 -0.001475127 31 6 -0.004046976 0.004084069 -0.004202635 32 1 0.001698562 0.000407572 0.000190412 33 1 -0.000769763 -0.000984688 0.000001027 34 1 0.000014888 -0.000764789 0.001482490 35 1 0.001090621 -0.000992664 0.000694909 36 1 -0.000197199 -0.000045930 0.000363168 37 1 -0.000019666 -0.000050730 0.000100058 38 1 -0.000204333 0.000032647 0.000223397 39 1 0.000118692 -0.000044966 -0.000193699 40 1 0.000214249 0.000007484 -0.000552684 41 1 0.000239477 -0.000282012 0.000309405 42 1 -0.000185786 0.000032361 0.000156741 43 1 -0.000012557 0.000123432 -0.000240242 44 1 0.000402417 -0.000634158 0.000412241 45 1 -0.000046508 0.000044058 0.000099552 46 1 0.000098547 -0.000110462 0.000028255 47 1 0.000048879 0.000102079 -0.000089892 48 1 -0.000036531 -0.000036009 -0.000042496 ------------------------------------------------------------------- Cartesian Forces: Max 0.030409856 RMS 0.006197699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047057195 RMS 0.003602595 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 13 ITU= 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00722251 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29248 -0.00029 0.00000 -0.00031 -0.00031 3.29217 R2 3.23701 -0.00073 0.00000 -0.00077 -0.00077 3.23624 R3 2.56634 0.00156 0.00000 0.00166 0.00166 2.56799 R4 2.55386 -0.00273 0.00000 -0.00290 -0.00290 2.55096 R5 2.66401 0.00082 0.00000 0.00087 0.00087 2.66488 R6 1.83844 0.00164 0.00000 0.00174 0.00174 1.84019 R7 2.54813 0.01116 0.00000 0.01185 0.01186 2.55999 R8 2.55641 -0.00295 0.00000 -0.00314 -0.00313 2.55328 R9 2.73352 0.00086 0.00000 0.00092 0.00092 2.73444 R10 2.50483 0.00229 0.00000 0.00243 0.00242 2.50726 R11 2.57043 0.00003 0.00000 0.00003 0.00002 2.57046 R12 2.46891 0.02069 0.00000 0.02199 0.02199 2.49089 R13 2.47736 -0.00354 0.00000 -0.00376 -0.00376 2.47360 R14 2.60485 0.00050 0.00000 0.00053 0.00053 2.60538 R15 2.17298 0.04706 0.00000 0.05000 0.05000 2.22298 R16 2.04031 0.00173 0.00000 0.00184 0.00184 2.04215 R17 2.04476 0.00025 0.00000 0.00027 0.00027 2.04503 R18 2.92952 0.00043 0.00000 0.00045 0.00045 2.92997 R19 2.06506 -0.00072 0.00000 -0.00077 -0.00077 2.06430 R20 2.06416 0.00008 0.00000 0.00008 0.00008 2.06424 R21 2.94979 0.00169 0.00000 0.00179 0.00179 2.95158 R22 2.86810 0.00205 0.00000 0.00217 0.00217 2.87028 R23 2.88776 0.00028 0.00000 0.00030 0.00030 2.88805 R24 2.83158 0.00116 0.00000 0.00123 0.00123 2.83281 R25 2.07057 -0.00159 0.00000 -0.00169 -0.00169 2.06888 R26 2.06424 0.00015 0.00000 0.00016 0.00016 2.06439 R27 2.06424 -0.00011 0.00000 -0.00012 -0.00012 2.06412 R28 2.06565 0.00003 0.00000 0.00003 0.00003 2.06568 R29 2.60177 -0.00166 0.00000 -0.00176 -0.00176 2.60001 R30 2.04084 0.00042 0.00000 0.00044 0.00044 2.04128 R31 2.76870 -0.00123 0.00000 -0.00131 -0.00131 2.76739 R32 2.68926 0.00126 0.00000 0.00134 0.00134 2.69059 R33 2.65416 -0.00041 0.00000 -0.00044 -0.00044 2.65372 R34 2.65360 -0.00066 0.00000 -0.00070 -0.00070 2.65290 R35 2.61884 -0.00219 0.00000 -0.00233 -0.00233 2.61651 R36 2.05098 0.00004 0.00000 0.00004 0.00004 2.05102 R37 2.65268 0.00035 0.00000 0.00037 0.00037 2.65306 R38 2.04904 0.00026 0.00000 0.00027 0.00027 2.04932 R39 2.65287 -0.00074 0.00000 -0.00079 -0.00079 2.65208 R40 2.62235 -0.00266 0.00000 -0.00283 -0.00283 2.61953 R41 2.04949 0.00018 0.00000 0.00020 0.00020 2.04968 R42 2.04801 0.00058 0.00000 0.00062 0.00062 2.04864 R43 2.63923 -0.00072 0.00000 -0.00077 -0.00077 2.63846 R44 2.61675 0.01088 0.00000 0.01156 0.01156 2.62830 R45 2.62191 -0.00119 0.00000 -0.00127 -0.00127 2.62064 R46 2.04504 0.00045 0.00000 0.00048 0.00048 2.04552 R47 2.61969 0.00075 0.00000 0.00080 0.00080 2.62049 R48 2.63199 -0.00212 0.00000 -0.00225 -0.00225 2.62975 R49 2.04828 -0.00015 0.00000 -0.00016 -0.00016 2.04811 R50 2.61816 0.00018 0.00000 0.00019 0.00019 2.61836 R51 2.04799 0.00016 0.00000 0.00018 0.00018 2.04816 A1 1.55780 0.00092 0.00000 0.00098 0.00098 1.55877 A2 1.85488 0.00048 0.00000 0.00051 0.00051 1.85538 A3 1.92480 -0.00539 0.00000 -0.00573 -0.00572 1.91908 A4 2.11405 0.00416 0.00000 0.00442 0.00442 2.11847 A5 2.24155 0.00122 0.00000 0.00130 0.00129 2.24284 A6 1.75692 0.01074 0.00000 0.01142 0.01142 1.76834 A7 1.76868 0.00512 0.00000 0.00544 0.00544 1.77412 A8 1.95244 0.00059 0.00000 0.00062 0.00062 1.95306 A9 2.03826 -0.00847 0.00000 -0.00900 -0.00901 2.02925 A10 2.10530 0.00456 0.00000 0.00484 0.00484 2.11015 A11 2.13960 0.00392 0.00000 0.00416 0.00417 2.14376 A12 1.93605 -0.00200 0.00000 -0.00212 -0.00212 1.93393 A13 2.13728 -0.00019 0.00000 -0.00020 -0.00020 2.13708 A14 2.20944 0.00219 0.00000 0.00233 0.00233 2.21177 A15 1.96478 -0.00041 0.00000 -0.00043 -0.00043 1.96435 A16 1.88245 0.00024 0.00000 0.00026 0.00026 1.88271 A17 1.87833 0.00017 0.00000 0.00018 0.00018 1.87850 A18 1.93206 0.00011 0.00000 0.00012 0.00012 1.93218 A19 1.91007 0.00008 0.00000 0.00009 0.00009 1.91016 A20 1.89410 -0.00019 0.00000 -0.00020 -0.00020 1.89389 A21 1.91460 -0.00009 0.00000 -0.00010 -0.00010 1.91450 A22 1.92601 0.00010 0.00000 0.00011 0.00011 1.92612 A23 1.86708 -0.00082 0.00000 -0.00087 -0.00087 1.86621 A24 1.90803 -0.00013 0.00000 -0.00014 -0.00014 1.90790 A25 1.91665 0.00051 0.00000 0.00054 0.00054 1.91720 A26 1.93117 0.00042 0.00000 0.00045 0.00045 1.93161 A27 1.93896 -0.00033 0.00000 -0.00036 -0.00036 1.93861 A28 1.92446 0.00059 0.00000 0.00063 0.00063 1.92508 A29 1.88317 -0.00001 0.00000 -0.00001 -0.00001 1.88316 A30 1.92308 -0.00012 0.00000 -0.00013 -0.00013 1.92295 A31 1.90309 0.00014 0.00000 0.00015 0.00015 1.90324 A32 1.88985 -0.00027 0.00000 -0.00028 -0.00028 1.88957 A33 1.92564 0.00004 0.00000 0.00004 0.00004 1.92568 A34 1.93222 -0.00001 0.00000 -0.00001 -0.00001 1.93221 A35 1.93154 0.00005 0.00000 0.00005 0.00005 1.93160 A36 1.89337 0.00000 0.00000 0.00000 0.00000 1.89337 A37 1.89093 -0.00002 0.00000 -0.00002 -0.00002 1.89091 A38 1.88895 -0.00007 0.00000 -0.00007 -0.00007 1.88888 A39 1.98931 -0.00076 0.00000 -0.00081 -0.00081 1.98850 A40 2.14129 0.00021 0.00000 0.00022 0.00022 2.14151 A41 2.15259 0.00055 0.00000 0.00059 0.00059 2.15318 A42 1.93525 -0.00140 0.00000 -0.00149 -0.00149 1.93376 A43 2.10001 0.00071 0.00000 0.00076 0.00076 2.10077 A44 2.24779 0.00069 0.00000 0.00073 0.00073 2.24852 A45 1.98994 0.00065 0.00000 0.00069 0.00069 1.99063 A46 2.09015 -0.00057 0.00000 -0.00060 -0.00060 2.08954 A47 2.20307 -0.00008 0.00000 -0.00009 -0.00009 2.20298 A48 2.11479 0.00025 0.00000 0.00027 0.00027 2.11506 A49 2.09893 -0.00076 0.00000 -0.00081 -0.00081 2.09812 A50 2.06947 0.00051 0.00000 0.00054 0.00054 2.07001 A51 2.11210 -0.00040 0.00000 -0.00042 -0.00042 2.11168 A52 2.09636 0.00030 0.00000 0.00032 0.00032 2.09668 A53 2.07467 0.00009 0.00000 0.00010 0.00010 2.07477 A54 2.09270 -0.00019 0.00000 -0.00021 -0.00021 2.09249 A55 2.10004 -0.00007 0.00000 -0.00007 -0.00007 2.09996 A56 2.09044 0.00026 0.00000 0.00028 0.00028 2.09072 A57 2.09641 0.00003 0.00000 0.00003 0.00003 2.09644 A58 2.09802 -0.00020 0.00000 -0.00021 -0.00021 2.09781 A59 2.08875 0.00017 0.00000 0.00018 0.00018 2.08893 A60 2.09257 -0.00002 0.00000 -0.00003 -0.00003 2.09254 A61 2.09041 0.00015 0.00000 0.00016 0.00016 2.09057 A62 2.10021 -0.00013 0.00000 -0.00013 -0.00013 2.10008 A63 2.11078 -0.00006 0.00000 -0.00007 -0.00007 2.11071 A64 2.08039 0.00013 0.00000 0.00014 0.00014 2.08053 A65 2.09201 -0.00007 0.00000 -0.00007 -0.00007 2.09193 A66 2.11366 -0.00435 0.00000 -0.00462 -0.00462 2.10904 A67 2.12447 0.00587 0.00000 0.00623 0.00623 2.13070 A68 2.04471 -0.00152 0.00000 -0.00161 -0.00161 2.04309 A69 2.09301 -0.00009 0.00000 -0.00009 -0.00009 2.09291 A70 2.08999 -0.00013 0.00000 -0.00013 -0.00013 2.08986 A71 2.10019 0.00021 0.00000 0.00023 0.00023 2.10042 A72 2.07061 -0.00090 0.00000 -0.00095 -0.00095 2.06966 A73 2.07677 -0.00084 0.00000 -0.00089 -0.00089 2.07588 A74 2.13580 0.00173 0.00000 0.00184 0.00184 2.13764 A75 2.05977 0.00095 0.00000 0.00101 0.00101 2.06078 A76 2.10204 -0.00028 0.00000 -0.00030 -0.00030 2.10174 A77 2.12138 -0.00067 0.00000 -0.00071 -0.00071 2.12067 A78 2.08116 -0.00021 0.00000 -0.00022 -0.00022 2.08094 A79 2.12007 -0.00012 0.00000 -0.00012 -0.00012 2.11994 A80 2.08195 0.00032 0.00000 0.00034 0.00034 2.08229 A81 2.07141 0.00376 0.00000 0.00399 0.00399 2.07540 A82 2.05969 -0.00289 0.00000 -0.00307 -0.00307 2.05662 A83 2.15192 -0.00087 0.00000 -0.00093 -0.00093 2.15100 A84 3.14141 0.00002 0.00000 0.00003 0.00003 3.14144 A85 3.12757 0.00099 0.00000 0.00105 0.00105 3.12862 D1 0.00037 -0.00002 0.00000 -0.00002 -0.00002 0.00035 D2 -3.14103 -0.00011 0.00000 -0.00011 -0.00011 -3.14115 D3 0.00493 -0.00001 0.00000 -0.00001 -0.00001 0.00492 D4 -3.12029 0.00002 0.00000 0.00002 0.00002 -3.12027 D5 1.25158 -0.00017 0.00000 -0.00018 -0.00018 1.25141 D6 -0.85167 -0.00001 0.00000 -0.00001 -0.00001 -0.85169 D7 -2.95356 -0.00008 0.00000 -0.00008 -0.00008 -2.95364 D8 0.00944 -0.00022 0.00000 -0.00023 -0.00023 0.00921 D9 3.07742 -0.00032 0.00000 -0.00034 -0.00034 3.07708 D10 -0.01077 0.00027 0.00000 0.00028 0.00028 -0.01049 D11 -3.12353 -0.00013 0.00000 -0.00014 -0.00014 -3.12367 D12 -3.07190 0.00025 0.00000 0.00027 0.00027 -3.07164 D13 0.09852 -0.00015 0.00000 -0.00016 -0.00016 0.09836 D14 -1.43735 0.00026 0.00000 0.00028 0.00028 -1.43707 D15 2.70924 0.00022 0.00000 0.00023 0.00023 2.70947 D16 0.66885 0.00023 0.00000 0.00024 0.00024 0.66909 D17 1.61606 -0.00012 0.00000 -0.00013 -0.00013 1.61593 D18 -0.52053 -0.00017 0.00000 -0.00018 -0.00018 -0.52071 D19 -2.56092 -0.00015 0.00000 -0.00016 -0.00016 -2.56109 D20 -0.00573 0.00023 0.00000 0.00024 0.00024 -0.00549 D21 3.12842 0.00008 0.00000 0.00009 0.00009 3.12851 D22 -0.00031 -0.00011 0.00000 -0.00012 -0.00012 -0.00042 D23 -3.13430 0.00003 0.00000 0.00004 0.00004 -3.13427 D24 0.00650 -0.00004 0.00000 -0.00004 -0.00004 0.00645 D25 3.11779 0.00032 0.00000 0.00034 0.00034 3.11813 D26 -0.00559 0.00004 0.00000 0.00004 0.00004 -0.00554 D27 3.13581 0.00013 0.00000 0.00014 0.00014 3.13595 D28 0.00957 -0.00004 0.00000 -0.00004 -0.00004 0.00953 D29 -3.14037 -0.00005 0.00000 -0.00005 -0.00005 -3.14042 D30 1.11845 -0.00016 0.00000 -0.00017 -0.00017 1.11828 D31 -3.05061 -0.00017 0.00000 -0.00019 -0.00019 -3.05079 D32 -0.92882 0.00058 0.00000 0.00062 0.00062 -0.92819 D33 -3.05634 -0.00005 0.00000 -0.00006 -0.00006 -3.05639 D34 -0.94221 -0.00006 0.00000 -0.00007 -0.00007 -0.94228 D35 1.17958 0.00069 0.00000 0.00074 0.00074 1.18032 D36 -0.96943 -0.00017 0.00000 -0.00018 -0.00018 -0.96961 D37 1.14469 -0.00018 0.00000 -0.00019 -0.00019 1.14450 D38 -3.01670 0.00058 0.00000 0.00062 0.00062 -3.01609 D39 -1.00240 0.00009 0.00000 0.00009 0.00009 -1.00231 D40 1.13484 0.00011 0.00000 0.00012 0.00012 1.13496 D41 -3.08759 0.00012 0.00000 0.00013 0.00013 -3.08746 D42 -3.10959 0.00022 0.00000 0.00023 0.00023 -3.10935 D43 -0.97234 0.00024 0.00000 0.00026 0.00026 -0.97208 D44 1.08841 0.00025 0.00000 0.00026 0.00026 1.08868 D45 1.06060 -0.00060 0.00000 -0.00064 -0.00064 1.05996 D46 -3.08534 -0.00057 0.00000 -0.00061 -0.00061 -3.08595 D47 -1.02459 -0.00057 0.00000 -0.00061 -0.00061 -1.02519 D48 -0.01539 0.00017 0.00000 0.00019 0.00019 -0.01520 D49 -3.12787 0.00031 0.00000 0.00033 0.00033 -3.12754 D50 2.06133 -0.00013 0.00000 -0.00014 -0.00014 2.06119 D51 -1.05116 0.00001 0.00000 0.00001 0.00001 -1.05115 D52 -2.11398 0.00031 0.00000 0.00033 0.00033 -2.11364 D53 1.05673 0.00045 0.00000 0.00048 0.00048 1.05720 D54 1.01562 0.00021 0.00000 0.00022 0.00022 1.01584 D55 3.11174 0.00023 0.00000 0.00025 0.00025 3.11198 D56 -1.07701 0.00018 0.00000 0.00019 0.00019 -1.07682 D57 -1.12242 -0.00023 0.00000 -0.00024 -0.00024 -1.12266 D58 0.97370 -0.00021 0.00000 -0.00022 -0.00022 0.97348 D59 3.06813 -0.00026 0.00000 -0.00028 -0.00028 3.06786 D60 3.08886 0.00008 0.00000 0.00009 0.00009 3.08895 D61 -1.09820 0.00010 0.00000 0.00011 0.00011 -1.09809 D62 0.99623 0.00005 0.00000 0.00005 0.00005 0.99629 D63 2.26465 0.00012 0.00000 0.00013 0.00013 2.26478 D64 -0.87673 0.00002 0.00000 0.00002 0.00002 -0.87671 D65 -1.87198 0.00001 0.00000 0.00002 0.00002 -1.87196 D66 1.26982 -0.00008 0.00000 -0.00009 -0.00009 1.26973 D67 0.20801 -0.00004 0.00000 -0.00005 -0.00005 0.20796 D68 -2.93337 -0.00014 0.00000 -0.00015 -0.00015 -2.93352 D69 -0.00920 0.00004 0.00000 0.00004 0.00004 -0.00916 D70 3.14138 0.00005 0.00000 0.00005 0.00005 3.14143 D71 3.11427 0.00000 0.00000 0.00000 0.00000 3.11427 D72 -0.01834 0.00001 0.00000 0.00001 0.00001 -0.01832 D73 3.00651 0.00003 0.00000 0.00003 0.00003 3.00653 D74 -0.13517 0.00001 0.00000 0.00001 0.00001 -0.13516 D75 -0.14454 0.00002 0.00000 0.00002 0.00002 -0.14452 D76 2.99697 0.00001 0.00000 0.00001 0.00001 2.99697 D77 3.13634 -0.00001 0.00000 -0.00001 -0.00001 3.13633 D78 -0.01686 0.00001 0.00000 0.00001 0.00001 -0.01685 D79 -0.00517 0.00001 0.00000 0.00001 0.00001 -0.00516 D80 3.12481 0.00003 0.00000 0.00003 0.00003 3.12484 D81 -3.13796 0.00001 0.00000 0.00001 0.00001 -3.13795 D82 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00225 D83 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D84 3.13926 -0.00001 0.00000 -0.00002 -0.00002 3.13925 D85 0.00308 0.00001 0.00000 0.00001 0.00001 0.00309 D86 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D87 -3.12704 -0.00001 0.00000 -0.00001 -0.00001 -3.12705 D88 0.00938 -0.00002 0.00000 -0.00002 -0.00002 0.00936 D89 3.14066 -0.00005 0.00000 -0.00005 -0.00005 3.14061 D90 0.00070 -0.00003 0.00000 -0.00004 -0.00004 0.00066 D91 0.00421 -0.00004 0.00000 -0.00004 -0.00004 0.00418 D92 -3.13575 -0.00002 0.00000 -0.00002 -0.00002 -3.13577 D93 3.14093 0.00005 0.00000 0.00005 0.00005 3.14098 D94 0.00140 0.00004 0.00000 0.00004 0.00004 0.00144 D95 -0.00229 0.00004 0.00000 0.00004 0.00004 -0.00225 D96 3.14136 0.00002 0.00000 0.00002 0.00002 3.14139 D97 0.00013 -0.00002 0.00000 -0.00002 -0.00002 0.00011 D98 -3.13554 -0.00001 0.00000 -0.00001 -0.00001 -3.13555 D99 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D100 0.00397 0.00001 0.00000 0.00001 0.00001 0.00398 D101 -3.11851 0.00001 0.00000 0.00001 0.00001 -3.11850 D102 0.02165 -0.00000 0.00000 -0.00000 -0.00000 0.02165 D103 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D104 3.13542 -0.00001 0.00000 -0.00001 -0.00001 3.13541 D105 -0.00270 0.00008 0.00000 0.00008 0.00008 -0.00262 D106 3.11873 -0.00016 0.00000 -0.00017 -0.00017 3.11856 D107 -3.11628 0.00026 0.00000 0.00028 0.00028 -3.11601 D108 0.00514 0.00003 0.00000 0.00003 0.00003 0.00517 D109 -3.14097 -0.00001 0.00000 -0.00001 -0.00001 -3.14099 D110 0.00141 -0.00002 0.00000 -0.00002 -0.00002 0.00139 D111 0.00206 -0.00001 0.00000 -0.00001 -0.00001 0.00205 D112 -3.13874 -0.00001 0.00000 -0.00001 -0.00001 -3.13875 D113 -3.13898 0.00003 0.00000 0.00003 0.00003 -3.13895 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00182 0.00004 0.00000 0.00004 0.00004 0.00186 D116 3.14096 0.00001 0.00000 0.00001 0.00001 3.14097 D117 -0.00155 -0.00001 0.00000 -0.00001 -0.00001 -0.00156 D118 3.13605 -0.00007 0.00000 -0.00007 -0.00007 3.13598 D119 -3.14066 0.00002 0.00000 0.00002 0.00002 -3.14063 D120 -0.00306 -0.00004 0.00000 -0.00004 -0.00004 -0.00310 D121 3.11955 -0.00018 0.00000 -0.00019 -0.00019 3.11935 D122 -0.00201 -0.00002 0.00000 -0.00002 -0.00002 -0.00203 D123 -0.01814 -0.00012 0.00000 -0.00013 -0.00013 -0.01827 D124 -3.13970 0.00004 0.00000 0.00004 0.00004 -3.13966 Item Value Threshold Converged? Maximum Force 0.047057 0.000002 NO RMS Force 0.003603 0.000001 NO Maximum Displacement 0.042538 0.000006 NO RMS Displacement 0.007225 0.000004 NO Predicted change in Energy=-4.483397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898579 8.122354 6.735578 2 9 0 -1.902340 10.843854 2.942648 3 9 0 2.405586 9.439672 -0.048481 4 8 0 1.153892 8.352690 4.458734 5 7 0 1.109124 11.248575 4.976746 6 7 0 2.322770 10.996559 5.523308 7 7 0 2.390164 12.859007 4.206221 8 7 0 -0.471374 7.311713 6.511601 9 7 0 3.599519 4.013006 12.076390 10 6 0 3.043422 11.994783 5.028771 11 6 0 1.174546 12.349475 4.196158 12 6 0 -0.008690 10.352017 5.177968 13 6 0 0.014932 9.144692 4.205456 14 6 0 -1.286245 8.302041 4.396341 15 6 0 -1.283761 7.073639 3.487109 16 6 0 -1.430058 7.884678 5.828927 17 6 0 -2.149531 7.403700 8.097662 18 6 0 -0.856285 7.035389 7.806332 19 6 0 2.832123 4.522537 11.344758 20 6 0 0.088162 6.393698 8.723306 21 6 0 -0.210629 6.243523 10.087199 22 6 0 0.682679 5.630627 10.949447 23 6 0 1.909442 5.152488 10.462132 24 6 0 2.222208 5.300304 9.102017 25 6 0 1.318960 5.913951 8.248135 26 6 0 0.128977 9.638130 2.773492 27 6 0 1.231036 9.300232 1.985646 28 6 0 1.329019 9.783851 0.689623 29 6 0 0.364679 10.606190 0.126811 30 6 0 -0.735985 10.952291 0.904826 31 6 0 -0.829129 10.466779 2.199205 32 1 0 4.088299 12.103664 5.282156 33 1 0 0.312459 12.742473 3.673207 34 1 0 0.990973 7.902828 5.306872 35 1 0 -2.139433 8.937051 4.136660 36 1 0 -2.697805 7.279143 9.020004 37 1 0 -1.148317 6.619281 10.484109 38 1 0 0.441604 5.522140 12.001183 39 1 0 3.169625 4.931639 8.723939 40 1 0 1.558742 6.022803 7.196513 41 1 0 2.005765 8.662350 2.391339 42 1 0 0.475308 10.965670 -0.889649 43 1 0 -1.519522 11.595862 0.521941 44 1 0 -0.927847 10.929302 5.054740 45 1 0 0.038378 9.990477 6.207675 46 1 0 -0.409814 6.451170 3.692415 47 1 0 -2.181959 6.472987 3.646953 48 1 0 -1.254448 7.371725 2.435834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.773402 0.000000 3 F 8.711656 5.429254 0.000000 4 O 4.653987 4.224330 4.802422 0.000000 5 N 5.378516 3.656538 5.495985 2.942191 0.000000 6 N 6.082199 4.953249 5.785809 3.080524 1.354687 7 N 7.536865 4.907448 5.458441 4.679639 2.197331 8 N 2.568780 5.221217 7.472602 2.817692 4.511390 9 N 9.361427 12.663182 13.337417 9.101793 10.438414 10 C 7.294949 5.489727 5.719608 4.142475 2.073895 11 C 6.395901 3.647658 5.291443 4.005454 1.351139 12 C 3.968502 2.970600 5.828969 2.422025 1.447002 13 C 3.991896 2.856180 4.888581 1.410194 2.493686 14 C 2.846741 2.992258 5.888995 2.441461 3.841449 15 C 3.776239 3.859222 5.631145 2.919278 5.037361 16 C 1.742142 4.160574 7.188470 2.961970 4.299938 17 C 1.712545 6.202413 9.552692 5.005496 5.928071 18 C 2.549308 6.265305 8.838465 4.120984 5.442456 19 C 8.188050 11.531245 12.416362 8.056293 9.421246 20 C 3.982454 7.561877 9.570406 4.812484 6.216825 21 C 4.689184 8.664267 10.944951 6.163613 7.273859 22 C 6.065543 9.897923 11.765698 7.054149 8.210746 23 C 6.769371 10.171723 11.362179 6.844921 8.239675 24 C 6.307651 9.256385 10.044880 5.658484 7.323848 25 C 4.995249 7.926468 9.079940 4.509352 6.261329 26 C 5.211698 2.368255 3.631234 2.354325 2.899750 27 C 6.403356 3.621693 2.353016 2.649519 3.571775 28 C 7.562190 4.079388 1.349909 4.035479 4.535768 29 C 7.777795 3.622816 2.357285 4.946380 4.948608 30 C 6.832498 2.350502 3.614731 4.791641 4.480262 31 C 5.509776 1.358924 4.070678 3.675217 3.476027 32 H 8.171886 6.553485 6.192258 4.833070 3.114471 33 H 6.405808 3.007291 5.398207 4.538199 2.136731 34 H 4.149459 4.755044 5.748289 0.973785 3.364070 35 H 2.827438 2.262250 6.198809 3.360238 4.074556 36 H 2.443342 7.090429 10.627789 6.065745 6.826203 37 H 4.401606 8.676934 11.468229 6.679073 7.540388 38 H 6.756075 10.764375 12.821805 8.087516 9.087374 39 H 7.138441 9.700640 9.892496 5.827413 7.628289 40 H 4.948565 7.301848 8.054941 3.617694 5.695456 41 H 6.573933 4.509565 2.591681 2.257365 3.765216 42 H 8.809747 4.511602 2.600424 5.991105 5.907313 43 H 7.250954 2.563570 4.514532 5.758789 5.184176 44 H 3.819419 2.327632 6.274842 3.365678 2.063316 45 H 3.520552 3.892947 6.711673 2.643012 2.060218 46 H 4.271726 4.699516 5.554451 2.578411 5.193436 47 H 3.574011 4.436068 6.595681 3.914099 5.950279 48 H 4.664162 3.568235 4.883039 3.294620 5.203141 6 7 8 9 10 6 N 0.000000 7 N 2.282099 0.000000 8 N 4.728853 6.653995 0.000000 9 N 9.661418 11.901842 7.643332 0.000000 10 C 1.326785 1.360228 6.040176 10.662408 0.000000 11 C 2.215880 1.318124 5.783544 11.724985 2.076475 12 C 2.443440 3.603303 3.352030 10.039446 3.469341 13 C 3.239176 4.408840 2.985734 10.056593 4.239413 14 C 4.642787 5.858163 2.473680 10.062290 5.725586 15 C 5.704601 6.890960 3.140733 10.343580 6.731931 16 C 4.884764 6.478520 1.308972 8.906025 6.127417 17 C 6.287878 8.093981 2.310901 7.770371 7.580429 18 C 5.568613 7.577253 1.378709 6.871855 6.893341 19 C 8.721335 10.984115 6.484751 1.176353 9.786255 20 C 6.034881 8.216051 2.459161 5.407448 7.331801 21 C 7.059643 9.225761 3.740844 4.842450 8.321871 22 C 7.805518 10.031754 4.883888 3.520604 9.007219 23 C 7.662636 9.937704 5.092861 2.600117 8.810467 24 C 6.727896 9.007276 4.243984 3.521508 7.879199 25 C 5.853651 8.106686 2.859123 4.844593 7.093278 26 C 3.770881 4.188046 4.443658 11.411862 4.374253 27 C 4.072401 4.351943 5.228449 11.635617 4.450388 28 C 5.081605 4.790519 6.576345 12.965967 5.162907 29 C 5.754014 5.081275 7.233126 14.025930 5.756133 30 C 5.539704 4.930272 6.690274 13.847532 5.690135 31 C 4.611377 4.484943 5.355296 12.602496 5.033676 32 H 2.097839 2.147520 6.727923 10.576354 1.080660 33 H 3.242289 2.148148 6.177704 12.554754 3.139228 34 H 3.375159 5.266202 1.984754 8.231744 4.586282 35 H 5.106429 5.991980 3.326332 10.964538 6.083385 36 H 7.159067 8.955156 3.354123 7.724341 8.433795 37 H 7.471182 9.532414 4.088830 5.645350 8.730831 38 H 8.687400 10.880623 5.845649 3.500795 9.863017 39 H 6.909736 9.157538 4.880170 3.502517 7.972339 40 H 5.302980 7.507782 2.500353 5.658379 6.524410 41 H 3.918960 4.588408 4.993696 10.860786 4.374687 42 H 6.673836 5.763618 8.308196 15.040559 6.533145 43 H 6.335301 5.518613 7.438318 14.738032 6.425816 44 H 3.284904 3.931023 3.926546 10.846003 4.111801 45 H 2.588244 4.214876 2.743719 9.102401 3.799651 46 H 5.610681 7.011723 2.948243 9.607832 6.666509 47 H 6.654020 7.873902 3.440315 10.513440 7.726853 48 H 5.955535 6.821124 4.150745 11.304084 6.824051 11 12 13 14 15 11 C 0.000000 12 C 2.520682 0.000000 13 C 3.408141 1.550475 0.000000 14 C 4.741022 2.538798 1.561909 0.000000 15 C 5.863486 3.902893 2.547917 1.528293 0.000000 16 C 5.420730 2.920924 2.512228 1.499059 2.482599 17 C 7.122634 4.669089 4.781759 3.905388 4.702733 18 C 6.737740 4.315870 4.263154 3.662965 4.340493 19 C 10.728979 8.948874 8.959381 8.917741 9.229911 20 C 7.559535 5.314799 5.290019 4.924774 5.455479 21 C 8.596843 6.404768 6.562206 6.146569 6.738092 22 C 9.538960 7.488623 7.633868 7.345496 7.850838 23 C 9.570743 7.657462 7.659821 7.544927 7.908117 24 C 8.651928 6.774575 6.605126 6.592652 6.853009 25 C 7.606270 5.557429 5.336800 5.227465 5.548550 26 C 3.235519 2.511990 1.518884 2.534093 3.013584 27 C 3.766621 3.582470 2.535874 3.625540 3.679173 28 C 4.347652 4.717788 3.807418 4.772329 4.690181 29 C 4.500501 5.071311 4.346682 5.124797 5.146637 30 C 4.054025 4.375961 3.837376 4.417838 4.691715 31 C 3.398100 3.091816 2.546644 3.118085 3.657702 32 H 3.119257 4.456954 5.148506 6.642494 7.575115 33 H 1.082183 2.842837 3.649088 4.774538 5.892217 34 H 4.586944 2.648485 1.925617 2.484786 3.028780 35 H 4.757167 2.761615 2.165441 1.094806 2.150905 36 H 7.998304 5.606704 5.832588 4.941364 5.714427 37 H 8.818681 6.586896 6.866755 6.317565 7.013044 38 H 10.395582 8.371783 8.606875 8.279308 8.824596 39 H 8.916581 7.214991 6.936756 7.067000 7.200361 40 H 7.012596 5.027272 4.590856 4.596721 4.789965 41 H 4.188458 3.831227 2.736254 3.871329 3.813882 42 H 5.316887 6.117745 5.430286 6.175733 6.115410 43 H 4.617987 5.050580 4.683062 5.090644 5.412791 44 H 2.678453 1.092380 2.189738 2.732113 4.177353 45 H 3.301810 1.092348 2.173657 2.808269 4.202079 46 H 6.128129 4.193374 2.774650 2.165495 1.092430 47 H 6.789761 4.702550 3.503749 2.170097 1.092287 48 H 5.811776 4.237140 2.808255 2.170273 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.428197 0.000000 18 C 2.227248 1.375867 0.000000 19 C 7.739158 6.607693 5.695545 0.000000 20 C 3.592415 2.533536 1.464442 4.231143 0.000000 21 C 4.723692 3.010582 2.499255 3.715049 1.404291 22 C 5.980311 4.392935 3.771066 2.450355 2.427227 23 C 6.331170 5.209024 4.271749 1.423800 2.807343 24 C 5.543568 4.954302 3.763833 2.450878 2.427567 25 C 4.158537 3.777886 2.486866 3.716822 1.403854 26 C 3.852385 6.207340 5.751042 10.341319 6.777042 27 C 4.884263 7.237528 6.585348 10.629338 7.426316 28 C 6.134477 8.523173 7.935814 11.978007 8.807549 29 C 6.568245 8.950512 8.556659 12.997748 9.577123 30 C 5.842839 8.144170 7.936459 12.769703 9.087829 31 C 4.494802 6.776261 6.573815 11.505647 7.745664 32 H 6.967859 8.302244 7.517166 9.788085 7.774723 33 H 5.593001 7.357968 7.142793 11.522532 8.115464 34 H 2.476745 4.230887 3.226781 7.160465 3.842468 35 H 2.115294 4.247447 4.327733 9.806170 5.698082 36 H 3.486664 1.080201 2.218921 6.601777 2.938309 37 H 4.832321 2.704232 2.725604 4.580497 2.163376 38 H 6.868875 5.048933 4.644483 2.672953 3.410134 39 H 6.185355 5.898875 4.634190 2.673942 3.410723 40 H 3.777538 4.058354 2.688786 4.591321 2.152038 41 H 4.922059 7.170272 6.337229 9.898718 6.994125 42 H 7.632968 10.017444 9.635369 14.026733 10.651841 43 H 6.476496 8.681169 8.619753 13.641924 9.844265 44 H 3.181402 4.814744 4.768536 9.733875 5.921348 45 H 2.595023 3.879486 3.476876 8.005810 4.389498 46 H 2.767766 4.831162 4.179110 8.531596 5.055804 47 H 2.705409 4.547097 4.401606 9.391564 5.561394 48 H 3.436137 5.732233 5.395730 10.207196 6.503187 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.413635 1.403937 0.000000 24 C 2.789076 2.427397 1.403419 0.000000 25 C 2.414625 2.789661 2.414597 1.386194 0.000000 26 C 8.070254 9.122111 9.077788 7.952897 6.727354 27 C 8.778213 9.701362 9.461228 8.223417 7.119930 28 C 10.159669 11.087425 10.829975 9.574359 8.491604 29 C 10.889131 11.915821 11.787622 10.590428 9.427814 30 C 10.332689 11.455441 11.488173 10.387002 9.139577 31 C 8.968773 10.111413 10.198893 9.146143 7.869694 32 H 8.712661 9.252926 8.938591 8.022427 7.401271 33 H 9.145997 10.181310 10.307654 9.407709 8.280805 34 H 5.200833 6.090697 5.914783 4.763632 3.565703 35 H 6.810601 8.081510 8.409988 7.543514 6.164725 36 H 2.897837 4.227060 5.275331 5.303684 4.312068 37 H 1.085352 2.132258 3.391438 3.874315 3.403604 38 H 2.146891 1.084452 2.158672 3.409534 3.874098 39 H 3.873711 3.409746 2.158275 1.084646 2.148555 40 H 3.396389 3.873732 3.397750 2.143160 1.084091 41 H 8.365966 9.175135 8.801483 7.508888 6.505956 42 H 11.969142 12.987297 12.834047 11.618151 10.475243 43 H 11.038790 12.213378 12.332164 11.280616 10.001758 44 H 6.913506 8.088097 8.406050 7.615045 6.356073 45 H 5.399293 6.473624 6.708757 5.928241 4.735127 46 H 6.401254 7.384534 7.272867 6.125016 4.902229 47 H 6.739107 7.889369 8.057912 7.108417 5.808600 48 H 7.804215 8.903116 8.908236 7.798455 6.521531 26 27 28 29 30 26 C 0.000000 27 C 1.396212 0.000000 28 C 2.409116 1.386782 0.000000 29 C 2.828006 2.431331 1.386705 0.000000 30 C 2.442763 2.786870 2.382395 1.391601 0.000000 31 C 1.390839 2.377124 2.720814 2.395710 1.385574 32 H 5.296081 5.185571 5.838366 6.533403 6.615164 33 H 3.237298 3.942165 4.323033 4.140453 3.459468 34 H 3.189408 3.611220 4.997150 5.876516 5.626689 35 H 2.737777 4.014825 4.962791 5.013531 4.059016 36 H 7.250823 8.306792 9.585620 9.976820 9.121232 37 H 8.378457 9.223486 10.586956 11.200813 10.521771 38 H 10.108877 10.733507 12.120275 12.917206 12.409771 39 H 8.173397 8.261194 9.564623 10.676088 10.613226 40 H 5.888797 6.164582 7.519167 8.509636 8.315705 41 H 2.149539 1.082444 2.147461 3.405843 3.869205 42 H 3.911638 3.407658 2.149330 1.083815 2.165075 43 H 3.408775 3.870131 3.380190 2.164668 1.083842 44 H 2.826323 4.090719 5.045766 5.104852 4.154411 45 H 3.453400 4.441216 5.670745 6.120660 5.444717 46 H 3.360273 3.704404 4.811140 5.529699 5.304445 47 H 4.015157 4.733053 5.659910 5.996676 5.447409 48 H 2.676652 3.177962 3.942322 4.291262 3.928517 31 32 33 34 35 31 C 0.000000 32 H 6.030346 0.000000 33 H 2.941885 4.153765 0.000000 34 H 4.420884 5.219297 5.152806 0.000000 35 H 2.794763 7.079847 4.550582 3.498350 0.000000 36 H 7.757337 9.126813 8.215710 5.270998 5.187242 37 H 9.140282 9.195701 9.274466 5.746985 6.829676 38 H 11.051832 10.087624 11.022934 7.126239 8.953998 39 H 9.444573 8.007981 9.730489 5.025020 8.079142 40 H 7.100982 6.858592 7.689009 2.725362 5.615339 41 H 3.365932 4.953423 4.599768 3.179152 4.506026 42 H 3.389906 7.241541 4.899307 6.931363 6.017969 43 H 2.136512 7.373273 3.821171 6.544972 4.529875 44 H 2.894436 5.156798 2.595107 3.592352 2.505968 45 H 4.128834 4.660901 3.751284 2.465190 3.184599 46 H 4.304721 7.396687 6.332657 2.583793 3.060807 47 H 4.458306 8.584552 6.747537 3.855810 2.512614 48 H 3.133089 7.683601 5.729853 3.683319 2.475127 36 37 38 39 40 36 H 0.000000 37 H 2.231577 0.000000 38 H 4.672300 2.456234 0.000000 39 H 6.326545 4.958927 4.304778 0.000000 40 H 4.798094 4.300261 4.958177 2.473583 0.000000 41 H 8.244758 8.922740 10.230182 7.441411 5.500612 42 H 11.039038 12.283714 13.993095 11.665760 9.538961 43 H 9.604139 11.142215 13.134273 11.561693 9.224132 44 H 5.672718 6.935628 8.908753 8.137829 5.902885 45 H 4.769405 5.573248 7.327575 6.459731 4.362538 46 H 5.856932 6.833795 8.403787 6.359056 4.041957 47 H 5.457624 6.916395 8.807971 7.535980 5.176378 48 H 6.741153 8.084068 9.889057 8.066393 5.691897 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.952553 2.523702 0.000000 44 H 4.564959 6.107858 4.619594 0.000000 45 H 4.494324 7.177320 6.109983 1.773202 0.000000 46 H 3.523796 6.493032 6.144202 4.709348 4.365101 47 H 4.889469 6.915636 6.037248 4.838740 4.884662 48 H 3.506662 5.193008 4.645060 4.429638 4.770329 46 47 48 46 H 0.000000 47 H 1.772862 0.000000 48 H 1.771954 1.770541 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395914 0.0704574 0.0647097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3142691531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000118 0.000544 -0.000541 Rot= 1.000000 -0.000021 -0.000043 -0.000034 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1275 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2026 974. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28956631 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000749484 -0.000379639 0.000221002 2 9 -0.000780985 0.001028376 -0.000456584 3 9 -0.001112161 0.000381368 0.000753193 4 8 0.000336613 0.000282407 -0.000748773 5 7 -0.005263856 -0.000087184 -0.001180029 6 7 0.001742063 0.002962798 -0.001349797 7 7 0.004383192 -0.000502788 0.001678477 8 7 -0.001158379 0.000723013 -0.000681027 9 7 -0.010348514 0.006297563 -0.009755729 10 6 0.004625358 0.000226868 0.000666047 11 6 -0.005970759 -0.002199898 0.000553411 12 6 -0.000341572 0.000116011 -0.000378556 13 6 0.000919628 0.000312105 0.000156418 14 6 -0.000891194 -0.000070390 -0.000485500 15 6 -0.000055975 -0.000020359 -0.000131192 16 6 0.001050253 -0.000696926 0.000963463 17 6 0.000196990 -0.000108530 0.000180704 18 6 -0.000353185 -0.000072640 0.000216973 19 6 0.010286046 -0.005684297 0.009533857 20 6 -0.000143670 0.000107501 -0.000103189 21 6 0.000577188 -0.000357492 0.000666269 22 6 -0.001201044 0.000614211 -0.000462676 23 6 0.000433196 -0.000638851 -0.000166292 24 6 -0.000794177 0.000501035 -0.000833750 25 6 0.000576319 -0.000413332 0.000946391 26 6 0.002193942 -0.002262765 0.000901823 27 6 0.000316708 -0.000221284 -0.000060033 28 6 0.000631916 -0.000308240 -0.000001070 29 6 -0.000470004 0.000143037 0.000385056 30 6 0.000229915 0.000107665 -0.000506746 31 6 -0.001690531 0.001727411 -0.001900583 32 1 0.000759932 0.000146462 0.000072061 33 1 -0.000131369 -0.000557109 -0.000103637 34 1 0.000026185 -0.000291168 0.000702097 35 1 0.000569527 -0.000434153 0.000399193 36 1 -0.000106197 -0.000015130 0.000190728 37 1 -0.000003186 -0.000052827 0.000067962 38 1 -0.000106139 0.000010748 0.000119066 39 1 0.000063152 -0.000036977 -0.000102704 40 1 0.000128643 -0.000008860 -0.000312096 41 1 0.000079762 -0.000111110 0.000143034 42 1 -0.000085112 0.000004521 0.000076282 43 1 -0.000008322 0.000062940 -0.000107667 44 1 0.000134260 -0.000295955 0.000206618 45 1 -0.000037451 0.000071068 0.000076559 46 1 0.000053433 -0.000064398 0.000030218 47 1 0.000017802 0.000083963 -0.000069855 48 1 -0.000027723 -0.000018768 -0.000009416 ------------------------------------------------------------------- Cartesian Forces: Max 0.010348514 RMS 0.002111762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015547211 RMS 0.001264225 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 13 ITU= 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00943346 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29217 -0.00007 0.00000 -0.00022 -0.00022 3.29196 R2 3.23624 -0.00036 0.00000 -0.00115 -0.00115 3.23509 R3 2.56799 0.00065 0.00000 0.00209 0.00209 2.57009 R4 2.55096 -0.00140 0.00000 -0.00449 -0.00449 2.54647 R5 2.66488 0.00029 0.00000 0.00093 0.00093 2.66581 R6 1.84019 0.00074 0.00000 0.00239 0.00239 1.84257 R7 2.55999 0.00415 0.00000 0.01335 0.01336 2.57334 R8 2.55328 -0.00197 0.00000 -0.00635 -0.00634 2.54694 R9 2.73444 0.00006 0.00000 0.00020 0.00020 2.73463 R10 2.50726 0.00009 0.00000 0.00030 0.00029 2.50755 R11 2.57046 -0.00051 0.00000 -0.00165 -0.00166 2.56880 R12 2.49089 0.00661 0.00000 0.02126 0.02126 2.51215 R13 2.47360 -0.00156 0.00000 -0.00502 -0.00502 2.46858 R14 2.60538 0.00028 0.00000 0.00089 0.00089 2.60627 R15 2.22298 -0.01555 0.00000 -0.05000 -0.05000 2.17298 R16 2.04215 0.00077 0.00000 0.00247 0.00247 2.04462 R17 2.04503 -0.00005 0.00000 -0.00016 -0.00016 2.04487 R18 2.92997 0.00006 0.00000 0.00021 0.00021 2.93018 R19 2.06430 -0.00029 0.00000 -0.00094 -0.00094 2.06336 R20 2.06424 0.00005 0.00000 0.00015 0.00015 2.06439 R21 2.95158 0.00088 0.00000 0.00283 0.00283 2.95441 R22 2.87028 0.00086 0.00000 0.00276 0.00276 2.87303 R23 2.88805 0.00012 0.00000 0.00040 0.00040 2.88845 R24 2.83281 0.00073 0.00000 0.00235 0.00235 2.83516 R25 2.06888 -0.00079 0.00000 -0.00254 -0.00254 2.06634 R26 2.06439 0.00008 0.00000 0.00027 0.00027 2.06467 R27 2.06412 -0.00007 0.00000 -0.00023 -0.00023 2.06389 R28 2.06568 0.00000 0.00000 0.00001 0.00001 2.06570 R29 2.60001 -0.00063 0.00000 -0.00203 -0.00203 2.59798 R30 2.04128 0.00022 0.00000 0.00070 0.00070 2.04199 R31 2.76739 -0.00076 0.00000 -0.00243 -0.00243 2.76497 R32 2.69059 -0.00045 0.00000 -0.00145 -0.00145 2.68914 R33 2.65372 0.00002 0.00000 0.00006 0.00006 2.65379 R34 2.65290 -0.00013 0.00000 -0.00040 -0.00040 2.65250 R35 2.61651 -0.00119 0.00000 -0.00383 -0.00383 2.61269 R36 2.05102 0.00001 0.00000 0.00003 0.00003 2.05105 R37 2.65306 0.00065 0.00000 0.00208 0.00208 2.65514 R38 2.04932 0.00014 0.00000 0.00044 0.00044 2.04976 R39 2.65208 0.00004 0.00000 0.00014 0.00014 2.65222 R40 2.61953 -0.00140 0.00000 -0.00451 -0.00451 2.61502 R41 2.04968 0.00010 0.00000 0.00033 0.00033 2.05001 R42 2.04864 0.00033 0.00000 0.00106 0.00106 2.04970 R43 2.63846 -0.00032 0.00000 -0.00102 -0.00102 2.63744 R44 2.62830 0.00467 0.00000 0.01503 0.01503 2.64334 R45 2.62064 -0.00045 0.00000 -0.00144 -0.00144 2.61920 R46 2.04552 0.00018 0.00000 0.00057 0.00057 2.04609 R47 2.62049 0.00012 0.00000 0.00038 0.00038 2.62088 R48 2.62975 -0.00088 0.00000 -0.00284 -0.00284 2.62690 R49 2.04811 -0.00008 0.00000 -0.00025 -0.00025 2.04786 R50 2.61836 -0.00003 0.00000 -0.00010 -0.00010 2.61825 R51 2.04816 0.00008 0.00000 0.00026 0.00026 2.04842 A1 1.55877 0.00052 0.00000 0.00167 0.00167 1.56045 A2 1.85538 0.00020 0.00000 0.00063 0.00063 1.85602 A3 1.91908 -0.00204 0.00000 -0.00655 -0.00654 1.91255 A4 2.11847 0.00163 0.00000 0.00523 0.00522 2.12369 A5 2.24284 0.00040 0.00000 0.00129 0.00128 2.24412 A6 1.76834 0.00401 0.00000 0.01289 0.01289 1.78123 A7 1.77412 0.00235 0.00000 0.00757 0.00756 1.78168 A8 1.95306 0.00028 0.00000 0.00090 0.00090 1.95396 A9 2.02925 -0.00350 0.00000 -0.01126 -0.01127 2.01798 A10 2.11015 0.00187 0.00000 0.00601 0.00602 2.11617 A11 2.14376 0.00163 0.00000 0.00524 0.00524 2.14901 A12 1.93393 -0.00082 0.00000 -0.00265 -0.00264 1.93129 A13 2.13708 -0.00004 0.00000 -0.00014 -0.00015 2.13694 A14 2.21177 0.00088 0.00000 0.00282 0.00282 2.21459 A15 1.96435 -0.00030 0.00000 -0.00097 -0.00097 1.96338 A16 1.88271 0.00011 0.00000 0.00037 0.00037 1.88308 A17 1.87850 0.00014 0.00000 0.00045 0.00045 1.87895 A18 1.93218 0.00006 0.00000 0.00020 0.00020 1.93238 A19 1.91016 0.00012 0.00000 0.00037 0.00037 1.91053 A20 1.89389 -0.00013 0.00000 -0.00041 -0.00041 1.89349 A21 1.91450 0.00001 0.00000 0.00002 0.00002 1.91452 A22 1.92612 0.00010 0.00000 0.00032 0.00032 1.92644 A23 1.86621 -0.00041 0.00000 -0.00133 -0.00133 1.86488 A24 1.90790 -0.00013 0.00000 -0.00042 -0.00042 1.90748 A25 1.91720 0.00025 0.00000 0.00081 0.00081 1.91801 A26 1.93161 0.00019 0.00000 0.00060 0.00060 1.93221 A27 1.93861 -0.00020 0.00000 -0.00063 -0.00063 1.93798 A28 1.92508 0.00037 0.00000 0.00120 0.00120 1.92628 A29 1.88316 -0.00006 0.00000 -0.00018 -0.00018 1.88297 A30 1.92295 -0.00007 0.00000 -0.00023 -0.00023 1.92273 A31 1.90324 0.00010 0.00000 0.00031 0.00031 1.90355 A32 1.88957 -0.00015 0.00000 -0.00047 -0.00047 1.88909 A33 1.92568 0.00002 0.00000 0.00006 0.00006 1.92574 A34 1.93221 -0.00001 0.00000 -0.00005 -0.00005 1.93217 A35 1.93160 0.00002 0.00000 0.00007 0.00007 1.93166 A36 1.89337 0.00001 0.00000 0.00005 0.00005 1.89342 A37 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A38 1.88888 -0.00004 0.00000 -0.00013 -0.00013 1.88875 A39 1.98850 -0.00042 0.00000 -0.00134 -0.00134 1.98716 A40 2.14151 0.00006 0.00000 0.00018 0.00018 2.14169 A41 2.15318 0.00036 0.00000 0.00116 0.00116 2.15434 A42 1.93376 -0.00073 0.00000 -0.00234 -0.00234 1.93142 A43 2.10077 0.00036 0.00000 0.00117 0.00117 2.10193 A44 2.24852 0.00036 0.00000 0.00117 0.00117 2.24969 A45 1.99063 0.00034 0.00000 0.00111 0.00111 1.99174 A46 2.08954 -0.00034 0.00000 -0.00108 -0.00108 2.08846 A47 2.20298 -0.00001 0.00000 -0.00003 -0.00003 2.20295 A48 2.11506 0.00012 0.00000 0.00040 0.00040 2.11546 A49 2.09812 -0.00048 0.00000 -0.00155 -0.00155 2.09656 A50 2.07001 0.00036 0.00000 0.00116 0.00116 2.07117 A51 2.11168 -0.00019 0.00000 -0.00061 -0.00061 2.11106 A52 2.09668 0.00017 0.00000 0.00056 0.00056 2.09724 A53 2.07477 0.00002 0.00000 0.00005 0.00005 2.07483 A54 2.09249 -0.00019 0.00000 -0.00061 -0.00061 2.09188 A55 2.09996 0.00001 0.00000 0.00003 0.00003 2.10000 A56 2.09072 0.00018 0.00000 0.00058 0.00058 2.09129 A57 2.09644 -0.00002 0.00000 -0.00007 -0.00007 2.09637 A58 2.09781 -0.00012 0.00000 -0.00040 -0.00040 2.09742 A59 2.08893 0.00014 0.00000 0.00047 0.00046 2.08940 A60 2.09254 -0.00011 0.00000 -0.00036 -0.00036 2.09218 A61 2.09057 0.00012 0.00000 0.00040 0.00040 2.09097 A62 2.10008 -0.00001 0.00000 -0.00004 -0.00004 2.10003 A63 2.11071 -0.00001 0.00000 -0.00004 -0.00004 2.11067 A64 2.08053 0.00008 0.00000 0.00025 0.00025 2.08077 A65 2.09193 -0.00006 0.00000 -0.00021 -0.00021 2.09173 A66 2.10904 -0.00202 0.00000 -0.00648 -0.00648 2.10256 A67 2.13070 0.00267 0.00000 0.00859 0.00859 2.13930 A68 2.04309 -0.00066 0.00000 -0.00212 -0.00212 2.04097 A69 2.09291 -0.00008 0.00000 -0.00024 -0.00024 2.09267 A70 2.08986 -0.00005 0.00000 -0.00017 -0.00017 2.08968 A71 2.10042 0.00013 0.00000 0.00042 0.00042 2.10083 A72 2.06966 -0.00036 0.00000 -0.00115 -0.00115 2.06851 A73 2.07588 -0.00041 0.00000 -0.00132 -0.00132 2.07457 A74 2.13764 0.00077 0.00000 0.00247 0.00247 2.14011 A75 2.06078 0.00042 0.00000 0.00137 0.00137 2.06214 A76 2.10174 -0.00013 0.00000 -0.00042 -0.00042 2.10132 A77 2.12067 -0.00029 0.00000 -0.00095 -0.00095 2.11972 A78 2.08094 -0.00009 0.00000 -0.00027 -0.00028 2.08067 A79 2.11994 -0.00006 0.00000 -0.00018 -0.00018 2.11977 A80 2.08229 0.00014 0.00000 0.00045 0.00045 2.08275 A81 2.07540 0.00169 0.00000 0.00543 0.00544 2.08084 A82 2.05662 -0.00132 0.00000 -0.00425 -0.00425 2.05237 A83 2.15100 -0.00037 0.00000 -0.00120 -0.00120 2.14980 A84 3.14144 -0.00001 0.00000 -0.00002 -0.00002 3.14142 A85 3.12862 0.00088 0.00000 0.00284 0.00284 3.13146 D1 0.00035 -0.00002 0.00000 -0.00006 -0.00006 0.00029 D2 -3.14115 -0.00010 0.00000 -0.00033 -0.00033 -3.14147 D3 0.00492 -0.00001 0.00000 -0.00004 -0.00004 0.00488 D4 -3.12027 0.00002 0.00000 0.00005 0.00005 -3.12022 D5 1.25141 -0.00013 0.00000 -0.00042 -0.00042 1.25099 D6 -0.85169 -0.00003 0.00000 -0.00011 -0.00011 -0.85180 D7 -2.95364 -0.00007 0.00000 -0.00021 -0.00021 -2.95385 D8 0.00921 -0.00019 0.00000 -0.00061 -0.00061 0.00860 D9 3.07708 -0.00033 0.00000 -0.00105 -0.00106 3.07602 D10 -0.01049 0.00018 0.00000 0.00059 0.00059 -0.00989 D11 -3.12367 -0.00018 0.00000 -0.00059 -0.00059 -3.12426 D12 -3.07164 0.00028 0.00000 0.00091 0.00090 -3.07073 D13 0.09836 -0.00009 0.00000 -0.00028 -0.00028 0.09809 D14 -1.43707 0.00013 0.00000 0.00041 0.00041 -1.43666 D15 2.70947 0.00017 0.00000 0.00053 0.00053 2.71000 D16 0.66909 0.00018 0.00000 0.00058 0.00058 0.66967 D17 1.61593 -0.00013 0.00000 -0.00042 -0.00043 1.61551 D18 -0.52071 -0.00010 0.00000 -0.00031 -0.00031 -0.52102 D19 -2.56109 -0.00008 0.00000 -0.00026 -0.00026 -2.56134 D20 -0.00549 0.00019 0.00000 0.00060 0.00060 -0.00489 D21 3.12851 0.00008 0.00000 0.00027 0.00027 3.12878 D22 -0.00042 -0.00010 0.00000 -0.00031 -0.00031 -0.00073 D23 -3.13427 0.00001 0.00000 0.00003 0.00003 -3.13424 D24 0.00645 -0.00004 0.00000 -0.00011 -0.00012 0.00634 D25 3.11813 0.00033 0.00000 0.00107 0.00107 3.11920 D26 -0.00554 0.00005 0.00000 0.00015 0.00015 -0.00540 D27 3.13595 0.00013 0.00000 0.00041 0.00041 3.13636 D28 0.00953 -0.00005 0.00000 -0.00016 -0.00016 0.00937 D29 -3.14042 -0.00006 0.00000 -0.00018 -0.00018 -3.14060 D30 1.11828 -0.00001 0.00000 -0.00002 -0.00002 1.11826 D31 -3.05079 0.00004 0.00000 0.00012 0.00012 -3.05067 D32 -0.92819 0.00035 0.00000 0.00111 0.00111 -0.92708 D33 -3.05639 -0.00002 0.00000 -0.00007 -0.00007 -3.05647 D34 -0.94228 0.00002 0.00000 0.00007 0.00007 -0.94221 D35 1.18032 0.00033 0.00000 0.00106 0.00106 1.18137 D36 -0.96961 -0.00007 0.00000 -0.00021 -0.00021 -0.96983 D37 1.14450 -0.00002 0.00000 -0.00007 -0.00007 1.14443 D38 -3.01609 0.00028 0.00000 0.00092 0.00092 -3.01517 D39 -1.00231 0.00001 0.00000 0.00002 0.00002 -1.00229 D40 1.13496 0.00004 0.00000 0.00013 0.00013 1.13509 D41 -3.08746 0.00004 0.00000 0.00013 0.00013 -3.08734 D42 -3.10935 0.00002 0.00000 0.00006 0.00006 -3.10929 D43 -0.97208 0.00005 0.00000 0.00018 0.00017 -0.97191 D44 1.08868 0.00005 0.00000 0.00017 0.00017 1.08885 D45 1.05996 -0.00033 0.00000 -0.00105 -0.00105 1.05891 D46 -3.08595 -0.00029 0.00000 -0.00094 -0.00094 -3.08689 D47 -1.02519 -0.00029 0.00000 -0.00095 -0.00095 -1.02614 D48 -0.01520 0.00015 0.00000 0.00048 0.00048 -0.01472 D49 -3.12754 0.00028 0.00000 0.00089 0.00089 -3.12665 D50 2.06119 0.00005 0.00000 0.00017 0.00017 2.06136 D51 -1.05115 0.00018 0.00000 0.00058 0.00058 -1.05057 D52 -2.11364 0.00018 0.00000 0.00056 0.00056 -2.11308 D53 1.05720 0.00030 0.00000 0.00097 0.00097 1.05818 D54 1.01584 0.00016 0.00000 0.00051 0.00051 1.01635 D55 3.11198 0.00018 0.00000 0.00058 0.00058 3.11256 D56 -1.07682 0.00013 0.00000 0.00043 0.00043 -1.07639 D57 -1.12266 -0.00013 0.00000 -0.00042 -0.00042 -1.12309 D58 0.97348 -0.00011 0.00000 -0.00036 -0.00036 0.97312 D59 3.06786 -0.00016 0.00000 -0.00051 -0.00051 3.06735 D60 3.08895 0.00003 0.00000 0.00010 0.00010 3.08905 D61 -1.09809 0.00005 0.00000 0.00017 0.00017 -1.09792 D62 0.99629 0.00001 0.00000 0.00002 0.00002 0.99630 D63 2.26478 0.00007 0.00000 0.00022 0.00022 2.26500 D64 -0.87671 -0.00002 0.00000 -0.00007 -0.00007 -0.87678 D65 -1.87196 0.00002 0.00000 0.00008 0.00008 -1.87189 D66 1.26973 -0.00006 0.00000 -0.00021 -0.00021 1.26952 D67 0.20796 0.00001 0.00000 0.00003 0.00004 0.20800 D68 -2.93352 -0.00008 0.00000 -0.00025 -0.00025 -2.93378 D69 -0.00916 0.00004 0.00000 0.00013 0.00013 -0.00902 D70 3.14143 0.00005 0.00000 0.00016 0.00016 3.14159 D71 3.11427 0.00001 0.00000 0.00003 0.00003 3.11430 D72 -0.01832 0.00002 0.00000 0.00005 0.00005 -0.01827 D73 3.00653 0.00003 0.00000 0.00009 0.00009 3.00662 D74 -0.13516 0.00001 0.00000 0.00002 0.00002 -0.13514 D75 -0.14452 0.00002 0.00000 0.00007 0.00007 -0.14445 D76 2.99697 0.00000 0.00000 0.00000 0.00000 2.99698 D77 3.13633 -0.00001 0.00000 -0.00004 -0.00004 3.13629 D78 -0.01685 0.00001 0.00000 0.00002 0.00002 -0.01683 D79 -0.00516 0.00001 0.00000 0.00003 0.00003 -0.00514 D80 3.12484 0.00003 0.00000 0.00009 0.00009 3.12492 D81 -3.13795 0.00001 0.00000 0.00005 0.00005 -3.13790 D82 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00224 D83 0.00354 -0.00001 0.00000 -0.00002 -0.00002 0.00353 D84 3.13925 -0.00002 0.00000 -0.00006 -0.00006 3.13919 D85 0.00309 0.00001 0.00000 0.00003 0.00003 0.00312 D86 3.13950 -0.00000 0.00000 -0.00001 -0.00001 3.13950 D87 -3.12705 -0.00001 0.00000 -0.00003 -0.00003 -3.12708 D88 0.00936 -0.00002 0.00000 -0.00007 -0.00007 0.00929 D89 3.14061 -0.00004 0.00000 -0.00013 -0.00013 3.14048 D90 0.00066 -0.00003 0.00000 -0.00010 -0.00010 0.00057 D91 0.00418 -0.00003 0.00000 -0.00010 -0.00010 0.00408 D92 -3.13577 -0.00002 0.00000 -0.00006 -0.00006 -3.13584 D93 3.14098 0.00004 0.00000 0.00014 0.00014 3.14112 D94 0.00144 0.00003 0.00000 0.00010 0.00010 0.00154 D95 -0.00225 0.00003 0.00000 0.00011 0.00011 -0.00215 D96 3.14139 0.00002 0.00000 0.00007 0.00007 3.14146 D97 0.00011 -0.00002 0.00000 -0.00005 -0.00005 0.00006 D98 -3.13555 -0.00000 0.00000 -0.00001 -0.00001 -3.13556 D99 3.13965 -0.00000 0.00000 -0.00001 -0.00001 3.13964 D100 0.00398 0.00001 0.00000 0.00003 0.00003 0.00401 D101 -3.11850 0.00004 0.00000 0.00014 0.00014 -3.11837 D102 0.02165 0.00003 0.00000 0.00011 0.00011 0.02176 D103 -0.00474 -0.00002 0.00000 -0.00007 -0.00007 -0.00481 D104 3.13541 -0.00003 0.00000 -0.00009 -0.00009 3.13532 D105 -0.00262 0.00009 0.00000 0.00028 0.00028 -0.00234 D106 3.11856 -0.00012 0.00000 -0.00037 -0.00038 3.11818 D107 -3.11601 0.00023 0.00000 0.00075 0.00076 -3.11525 D108 0.00517 0.00003 0.00000 0.00010 0.00010 0.00527 D109 -3.14099 -0.00001 0.00000 -0.00003 -0.00003 -3.14101 D110 0.00139 -0.00001 0.00000 -0.00002 -0.00002 0.00137 D111 0.00205 0.00000 0.00000 0.00000 -0.00000 0.00205 D112 -3.13875 0.00000 0.00000 0.00001 0.00001 -3.13875 D113 -3.13895 0.00004 0.00000 0.00011 0.00011 -3.13883 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00186 0.00003 0.00000 0.00010 0.00010 0.00197 D116 3.14097 -0.00000 0.00000 -0.00001 -0.00001 3.14096 D117 -0.00156 -0.00002 0.00000 -0.00007 -0.00007 -0.00163 D118 3.13598 -0.00007 0.00000 -0.00023 -0.00023 3.13575 D119 -3.14063 0.00001 0.00000 0.00004 0.00004 -3.14059 D120 -0.00310 -0.00004 0.00000 -0.00011 -0.00011 -0.00321 D121 3.11935 -0.00018 0.00000 -0.00057 -0.00057 3.11878 D122 -0.00203 -0.00001 0.00000 -0.00002 -0.00002 -0.00205 D123 -0.01827 -0.00013 0.00000 -0.00041 -0.00041 -0.01869 D124 -3.13966 0.00004 0.00000 0.00013 0.00013 -3.13952 Item Value Threshold Converged? Maximum Force 0.015547 0.000002 NO RMS Force 0.001264 0.000001 NO Maximum Displacement 0.057204 0.000006 NO RMS Displacement 0.009435 0.000004 NO Predicted change in Energy=-1.145382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899701 8.117324 6.743027 2 9 0 -1.914158 10.860368 2.917805 3 9 0 2.410895 9.429497 -0.033045 4 8 0 1.152900 8.356492 4.459498 5 7 0 1.103833 11.251684 4.977705 6 7 0 2.327928 11.005595 5.521218 7 7 0 2.395088 12.860844 4.208915 8 7 0 -0.474643 7.311322 6.516578 9 7 0 3.590046 4.022168 12.046119 10 6 0 3.054849 12.000631 5.029026 11 6 0 1.167899 12.349826 4.198921 12 6 0 -0.012565 10.353765 5.181447 13 6 0 0.011675 9.146787 4.208345 14 6 0 -1.289177 8.301392 4.401539 15 6 0 -1.285608 7.073227 3.491640 16 6 0 -1.431623 7.882531 5.835127 17 6 0 -2.151360 7.398952 8.104883 18 6 0 -0.858962 7.033226 7.811606 19 6 0 2.838215 4.522574 11.334361 20 6 0 0.086767 6.392278 8.725723 21 6 0 -0.209609 6.239535 10.089892 22 6 0 0.685259 5.627478 10.947858 23 6 0 1.912534 5.152193 10.455885 24 6 0 2.221929 5.303001 9.095249 25 6 0 1.316953 5.915719 8.246414 26 6 0 0.124155 9.640258 2.774721 27 6 0 1.228884 9.298484 1.993267 28 6 0 1.332916 9.777501 0.696821 29 6 0 0.373614 10.599315 0.124216 30 6 0 -0.730648 10.951780 0.891511 31 6 0 -0.834161 10.473022 2.187560 32 1 0 4.101460 12.109127 5.280984 33 1 0 0.305134 12.742278 3.676849 34 1 0 0.992718 7.905425 5.308967 35 1 0 -2.142564 8.934527 4.143608 36 1 0 -2.699429 7.272907 9.027579 37 1 0 -1.147122 6.612985 10.489433 38 1 0 0.446610 5.516661 12.000144 39 1 0 3.169134 4.936691 8.713864 40 1 0 1.554108 6.027012 7.193872 41 1 0 2.001130 8.660861 2.404862 42 1 0 0.491711 10.953768 -0.893027 43 1 0 -1.509663 11.595522 0.499413 44 1 0 -0.932465 10.929325 5.060128 45 1 0 0.036637 9.992247 6.211148 46 1 0 -0.410357 6.451957 3.695792 47 1 0 -2.182624 6.471192 3.652074 48 1 0 -1.257899 7.371753 2.440439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809149 0.000000 3 F 8.708580 5.427798 0.000000 4 O 4.657819 4.248890 4.787152 0.000000 5 N 5.382273 3.674859 5.489662 2.941613 0.000000 6 N 6.096149 4.979372 5.774150 3.086372 1.361755 7 N 7.547019 4.923258 5.456062 4.679211 2.201765 8 N 2.565506 5.255388 7.463950 2.823625 4.515105 9 N 9.327910 12.664256 13.286678 9.070991 10.411995 10 C 7.312629 5.518015 5.714015 4.149883 2.090459 11 C 6.397806 3.654972 5.289886 4.001855 1.347785 12 C 3.971870 2.999464 5.823947 2.422524 1.447106 13 C 3.995061 2.882827 4.881144 1.410687 2.493054 14 C 2.847847 3.023314 5.884614 2.443386 3.842224 15 C 3.777162 3.881597 5.624903 2.920588 5.037590 16 C 1.742028 4.196561 7.182860 2.965932 4.302895 17 C 1.711935 6.240469 9.547939 5.012370 5.934566 18 C 2.545927 6.301567 8.830211 4.127378 5.447839 19 C 8.180846 11.558162 12.388640 8.050028 9.417860 20 C 3.978172 7.596016 9.557316 4.816166 6.220603 21 C 4.686596 8.700369 10.932371 6.167599 7.278820 22 C 6.060682 9.930854 11.747909 7.054433 8.212772 23 C 6.762759 10.200465 11.338489 6.841142 8.238219 24 C 6.299560 9.281830 10.019452 5.653036 7.320597 25 C 4.988728 7.955106 9.060506 4.508328 6.261182 26 C 5.216367 2.379887 3.627278 2.354750 2.899931 27 C 6.403169 3.629458 2.349521 2.641102 3.568963 28 C 7.564909 4.080302 1.347534 4.026091 4.533394 29 C 7.789964 3.620247 2.354511 4.942895 4.951278 30 C 6.854136 2.348387 3.611293 4.797270 4.489125 31 C 5.528838 1.360033 4.068220 3.686436 3.485261 32 H 8.190746 6.582680 6.186867 4.842636 3.132564 33 H 6.408012 3.007157 5.401116 4.535015 2.133545 34 H 4.153595 4.785318 5.733333 0.975047 3.364451 35 H 2.828084 2.294259 6.198661 3.360653 4.074803 36 H 2.443835 7.128525 10.623615 6.073052 6.833517 37 H 4.401151 8.715399 11.459265 6.685061 7.547416 38 H 6.752668 10.798950 12.804934 8.088562 9.090494 39 H 7.129612 9.722351 9.862487 5.818923 7.622565 40 H 4.940554 7.326319 8.033636 3.614450 5.693096 41 H 6.567590 4.520002 2.588841 2.243582 3.759924 42 H 8.823628 4.507701 2.597352 5.986028 5.910070 43 H 7.280988 2.559821 4.510649 5.767394 5.196507 44 H 3.822240 2.357547 6.274388 3.365855 2.063303 45 H 3.524246 3.924965 6.704008 2.643864 2.060697 46 H 4.272694 4.722369 5.543413 2.579587 5.193597 47 H 3.574625 4.458261 6.590302 3.915611 5.950731 48 H 4.665153 3.581758 4.879803 3.295187 5.202822 6 7 8 9 10 6 N 0.000000 7 N 2.273455 0.000000 8 N 4.742657 6.660169 0.000000 9 N 9.640307 11.873158 7.610260 0.000000 10 C 1.326938 1.359350 6.054729 10.638699 0.000000 11 C 2.213842 1.329372 5.784116 11.695948 2.090834 12 C 2.453209 3.609440 3.354481 10.009578 3.484886 13 C 3.247127 4.413035 2.988875 10.024827 4.251923 14 C 4.652939 5.865110 2.473276 10.027870 5.740093 15 C 5.713173 6.896267 3.140797 10.308253 6.744066 16 C 4.897580 6.486284 1.306317 8.871076 6.143043 17 C 6.304540 8.104383 2.311227 7.739493 7.598747 18 C 5.584072 7.584810 1.379180 6.840412 6.909108 19 C 8.722533 10.977025 6.477899 1.149894 9.783942 20 C 6.047673 8.220234 2.457671 5.377306 7.343617 21 C 7.072991 9.231038 3.739992 4.814657 8.334224 22 C 7.814788 10.032868 4.880261 3.495852 9.014688 23 C 7.667190 9.933820 5.087100 2.572907 8.812309 24 C 6.730862 9.001513 4.237263 3.495699 7.879478 25 C 5.861365 8.105463 2.854796 4.815625 7.099156 26 C 3.776772 4.193592 4.447921 11.381308 4.386595 27 C 4.070450 4.354254 5.226008 11.596311 4.455511 28 C 5.076719 4.792705 6.574107 12.923818 5.164819 29 C 5.754306 5.087792 7.238282 13.990571 5.762800 30 C 5.549051 4.941651 6.705211 13.824370 5.705182 31 C 4.625551 4.496178 5.372708 12.584845 5.052911 32 H 2.102596 2.150841 6.744356 10.555923 1.081966 33 H 3.241829 2.159874 6.177976 12.525001 3.152673 34 H 3.382143 5.266206 1.991088 8.198477 4.593633 35 H 5.115899 6.000875 3.323814 10.929033 6.099021 36 H 7.176479 8.966530 3.355037 7.696518 8.452900 37 H 7.486933 9.540855 4.089435 5.619285 8.746391 38 H 8.697369 10.882869 5.842860 3.480921 9.871235 39 H 6.908850 9.148000 4.872787 3.481012 7.968083 40 H 5.308753 7.504563 2.494797 5.631052 6.528622 41 H 3.913598 4.587991 4.985671 10.816467 4.376143 42 H 6.672100 5.769713 8.312851 15.002275 6.537301 43 H 6.347728 5.532497 7.458680 14.720365 6.443312 44 H 3.293719 3.940550 3.926931 10.815082 4.128842 45 H 2.598633 4.219013 2.746280 9.072786 3.813217 46 H 5.618363 7.014816 2.949487 9.572620 6.676298 47 H 6.663302 7.879922 3.439244 10.477663 7.739626 48 H 5.962731 6.826561 4.151150 11.269045 6.835721 11 12 13 14 15 11 C 0.000000 12 C 2.518554 0.000000 13 C 3.405350 1.550585 0.000000 14 C 4.740052 2.539730 1.563404 0.000000 15 C 5.861948 3.903590 2.548775 1.528502 0.000000 16 C 5.421385 2.923699 2.515526 1.500303 2.483591 17 C 7.126372 4.674595 4.787134 3.908006 4.705065 18 C 6.739874 4.319734 4.267158 3.663589 4.341168 19 C 10.722422 8.943605 8.952808 8.909481 9.220630 20 C 7.559972 5.316497 5.291471 4.923059 5.453690 21 C 8.598647 6.407694 6.564577 6.146062 6.737191 22 C 9.537875 7.488406 7.632842 7.341832 7.846636 23 C 9.566086 7.653891 7.655181 7.538137 7.900581 24 C 8.645389 6.769123 6.598617 6.584005 6.843753 25 C 7.602772 5.554988 5.333812 5.221725 5.542655 26 C 3.234116 2.513984 1.520344 2.537047 3.015137 27 C 3.765543 3.580406 2.532031 3.624169 3.676895 28 C 4.348424 4.717444 3.804508 4.772757 4.688366 29 C 4.505374 5.077895 4.349822 5.132331 5.150326 30 C 4.061770 4.390538 3.848433 4.433600 4.702321 31 C 3.402383 3.106864 2.560842 3.134441 3.669200 32 H 3.136013 4.473970 5.162592 6.658171 7.588316 33 H 1.082100 2.840729 3.646390 4.773727 5.890916 34 H 4.584276 2.649759 1.927379 2.487420 3.030841 35 H 4.756731 2.761927 2.165638 1.093461 2.150319 36 H 8.002954 5.612811 5.838367 4.944374 5.717114 37 H 8.822767 6.592069 6.871320 6.319284 7.014279 38 H 10.395744 8.372756 8.606922 8.276864 8.821458 39 H 8.907537 7.207348 6.927781 7.056479 7.188959 40 H 7.006916 5.022460 4.585353 4.588485 4.781744 41 H 4.185855 3.824960 2.728847 3.865496 3.808452 42 H 5.322982 6.124829 5.433195 6.183776 6.119049 43 H 4.628679 5.069981 4.697548 5.111409 5.427225 44 H 2.677879 1.091881 2.189607 2.732584 4.177841 45 H 3.299544 1.092428 2.174085 2.809174 4.202943 46 H 6.126083 4.193986 2.775415 2.165829 1.092574 47 H 6.788475 4.703458 3.504739 2.170156 1.092165 48 H 5.810160 4.237497 2.808568 2.170512 1.093119 16 17 18 19 20 16 C 0.000000 17 C 2.429745 0.000000 18 C 2.226147 1.374794 0.000000 19 C 7.730614 6.602949 5.690544 0.000000 20 C 3.589138 2.531412 1.463157 4.227440 0.000000 21 C 4.721840 3.009137 2.498437 3.712936 1.404324 22 C 5.975489 4.389423 3.767867 2.450595 2.425076 23 C 6.323728 5.204841 4.267515 1.423034 2.804406 24 C 5.534511 4.949696 3.759429 2.449999 2.425282 25 C 4.151786 3.774813 2.484449 3.713557 1.403640 26 C 3.856960 6.213860 5.756158 10.335582 6.779764 27 C 4.882941 7.237826 6.583583 10.613920 7.421350 28 C 6.134801 8.525084 7.934453 11.959826 8.802040 29 C 6.576800 8.961521 8.563423 12.987239 9.579529 30 C 5.860972 8.165399 7.953568 12.772023 9.101215 31 C 4.513574 6.797031 6.592625 11.513390 7.761969 32 H 6.984712 8.322134 7.534892 9.787489 7.788861 33 H 5.593892 7.361588 7.144551 11.515967 8.115498 34 H 2.480886 4.237793 3.233056 7.152266 3.845073 35 H 2.115034 4.248502 4.326291 9.796959 5.694623 36 H 3.488657 1.080572 2.218864 6.599324 2.937603 37 H 4.832728 2.704130 2.725875 4.578933 2.163762 38 H 6.865314 5.046338 4.642019 2.674182 3.408522 39 H 6.175116 5.894170 4.629804 2.673575 3.408791 40 H 3.768784 4.054954 2.686442 4.588672 2.152459 41 H 4.914906 7.164204 6.329471 9.877352 6.983161 42 H 7.641974 10.029203 9.641867 14.013399 10.653240 43 H 6.500941 8.710117 8.643271 13.650155 9.863799 44 H 3.183196 4.818690 4.770285 9.727820 5.921167 45 H 2.597707 3.885710 3.481288 8.000842 4.391513 46 H 2.768805 4.834043 4.180795 8.521940 5.054790 47 H 2.705846 4.548541 4.401099 9.382082 5.558622 48 H 3.437293 5.734539 5.396591 10.197932 6.501715 21 22 23 24 25 21 C 0.000000 22 C 1.382574 0.000000 23 C 2.412417 1.405039 0.000000 24 C 2.789048 2.428744 1.403495 0.000000 25 C 2.415298 2.789251 2.412354 1.383809 0.000000 26 C 8.073911 9.122358 9.074211 7.947423 6.725651 27 C 8.773925 9.693117 9.448545 8.209030 7.110042 28 C 10.155116 11.078173 10.815210 9.557463 8.479975 29 C 10.893233 11.915012 11.780611 10.580484 9.423166 30 C 10.348282 11.466608 11.493427 10.388827 9.145992 31 C 8.986619 10.125747 10.208856 9.153413 7.880737 32 H 8.727143 9.262594 8.942591 8.025248 7.409828 33 H 9.147554 10.180001 10.302836 9.400851 8.276871 34 H 5.203655 6.089389 5.909070 4.755997 3.562675 35 H 6.808641 8.076569 8.402065 7.533627 6.157473 36 H 2.897511 4.225047 5.273299 5.301403 4.310859 37 H 1.085370 2.130493 3.390654 3.874315 3.404260 38 H 2.145282 1.084685 2.160210 3.411132 3.873918 39 H 3.873856 3.411384 2.158731 1.084820 2.146527 40 H 3.397469 3.873878 3.396248 2.141357 1.084653 41 H 8.355230 9.160551 8.782799 7.489009 6.490580 42 H 11.972483 12.985121 12.824773 11.605622 10.468636 43 H 11.061375 12.231322 12.343389 11.287560 10.013288 44 H 6.914851 8.086530 8.401396 7.608411 6.352050 45 H 5.402605 6.473665 6.705438 5.923054 4.732822 46 H 6.400776 7.380555 7.265264 6.115813 4.896867 47 H 6.737355 7.884483 8.049964 7.098797 5.802030 48 H 7.803522 8.899131 8.900868 7.789444 6.516075 26 27 28 29 30 26 C 0.000000 27 C 1.395674 0.000000 28 C 2.407822 1.386020 0.000000 29 C 2.829699 2.432489 1.386908 0.000000 30 C 2.448930 2.790523 2.382253 1.390096 0.000000 31 C 1.398793 2.381899 2.720712 2.394172 1.385521 32 H 5.309955 5.192349 5.840879 6.539772 6.629946 33 H 3.235601 3.943029 4.327448 4.149479 3.469414 34 H 3.191622 3.604199 4.989218 5.875540 5.635972 35 H 2.740424 4.015357 4.966881 5.025752 4.079087 36 H 7.257770 8.307596 9.588240 9.988917 9.143622 37 H 8.384350 9.221831 10.585840 11.208979 10.541286 38 H 10.110216 10.726217 12.112201 12.918064 12.422890 39 H 8.165100 8.243557 9.543486 10.661252 10.610316 40 H 5.884659 6.152609 7.505116 8.501739 8.318245 41 H 2.149197 1.082745 2.147278 3.407016 3.873132 42 H 3.913154 3.407944 2.149149 1.083682 2.163039 43 H 3.416057 3.873968 3.380004 2.163316 1.083979 44 H 2.828644 4.091053 5.049466 5.116442 4.173560 45 H 3.455516 4.437711 5.668709 6.126404 5.459668 46 H 3.361449 3.699787 4.805422 5.529137 5.311778 47 H 4.016710 4.731132 5.658995 6.001795 5.459360 48 H 2.677300 3.177475 3.942099 4.294634 3.936212 31 32 33 34 35 31 C 0.000000 32 H 6.050328 0.000000 33 H 2.943722 4.169678 0.000000 34 H 4.435450 5.228400 5.150895 0.000000 35 H 2.811584 7.096446 4.550610 3.499586 0.000000 36 H 7.778549 9.147573 8.220202 5.278267 5.188859 37 H 9.160728 9.213205 9.278394 5.752091 6.830078 38 H 11.067642 10.097804 11.023012 7.125748 8.950463 39 H 9.448279 8.006106 9.721172 5.014329 8.067470 40 H 7.108727 6.865877 7.682719 2.719644 5.605634 41 H 3.371946 4.957217 4.599164 3.165660 4.502035 42 H 3.388077 7.244553 4.910941 6.928789 6.031950 43 H 2.136855 7.389987 3.834663 6.558242 4.556491 44 H 2.910245 5.175047 2.594593 3.593358 2.506704 45 H 4.144719 4.676449 3.749324 2.466343 3.184715 46 H 4.315476 7.407624 6.330910 2.585251 3.060104 47 H 4.469653 8.598219 6.746560 3.858123 2.512217 48 H 3.140282 7.696371 5.728378 3.684906 2.475011 36 37 38 39 40 36 H 0.000000 37 H 2.232078 0.000000 38 H 4.670985 2.454415 0.000000 39 H 6.324267 4.959100 4.306755 0.000000 40 H 4.796594 4.301248 4.958554 2.471332 0.000000 41 H 8.239056 8.914347 10.216260 7.418705 5.483758 42 H 11.052173 12.291809 13.992784 11.647582 9.528879 43 H 9.634841 11.169495 13.154709 11.563234 9.230969 44 H 5.677343 6.939324 8.908569 8.129241 5.896489 45 H 4.776312 5.578927 7.328808 6.452501 4.357930 46 H 5.860185 6.835372 8.400680 6.347427 4.034385 47 H 5.459478 6.916781 8.804219 7.524475 5.167669 48 H 6.743752 8.085438 9.886085 8.055061 5.684262 41 42 43 44 45 41 H 0.000000 42 H 4.290902 0.000000 43 H 4.956676 2.521158 0.000000 44 H 4.560959 6.121187 4.645116 0.000000 45 H 4.485491 7.183377 6.130697 1.772603 0.000000 46 H 3.515825 6.491324 6.154801 4.709653 4.365830 47 H 4.884054 6.921235 6.053999 4.839470 4.885879 48 H 3.504901 5.196533 4.655233 4.430011 4.770855 46 47 48 46 H 0.000000 47 H 1.772910 0.000000 48 H 1.772079 1.770363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390603 0.0705077 0.0647373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2247351909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.002038 0.001437 -0.001763 Rot= 1.000000 -0.000036 -0.000035 0.000011 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3603 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1320 26. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28889647 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000446486 0.000196145 -0.000193414 2 9 0.000719247 -0.000273117 0.000283608 3 9 0.000536595 -0.000139329 -0.000397290 4 8 -0.000342977 -0.000166080 0.000555955 5 7 0.003366618 0.001026371 0.000870297 6 7 -0.001139977 -0.001595535 0.000949872 7 7 -0.004462545 -0.000778090 -0.000834736 8 7 0.000846404 -0.000346678 0.000640096 9 7 0.030666825 -0.020881412 0.029086962 10 6 -0.003752506 -0.000629658 -0.001172388 11 6 0.005190250 0.002348913 0.000591166 12 6 0.000675842 -0.000567320 -0.000242926 13 6 0.000064947 0.000357275 -0.000102059 14 6 0.000269053 -0.000400155 -0.000113696 15 6 0.000026194 0.000101881 -0.000048979 16 6 -0.000592202 0.000547274 -0.000535549 17 6 -0.000305507 0.000104573 0.000029016 18 6 0.000360565 -0.000199858 -0.000119907 19 6 -0.029700335 0.020673271 -0.028230203 20 6 0.000095575 -0.000022393 0.000036111 21 6 -0.000444511 0.000368593 -0.000493051 22 6 0.001080133 -0.000585194 0.000142228 23 6 -0.001172260 0.000350244 -0.000849294 24 6 0.000374756 -0.000452021 0.001078321 25 6 -0.000529061 0.000433790 -0.000624368 26 6 -0.001799153 0.000910242 -0.000820448 27 6 -0.000126565 -0.000091575 0.000230314 28 6 -0.000386395 0.000449025 -0.000368917 29 6 0.000648449 -0.000300249 -0.000209798 30 6 -0.000280709 -0.000041367 0.000593352 31 6 0.001119846 -0.001179004 0.001122267 32 1 -0.000426221 -0.000138607 -0.000097956 33 1 0.000406991 0.000003654 -0.000306599 34 1 0.000032711 0.000344448 -0.000350141 35 1 -0.000219686 0.000365747 -0.000031467 36 1 0.000053049 0.000023882 -0.000082197 37 1 -0.000045869 -0.000008474 -0.000048632 38 1 0.000043062 -0.000032779 0.000006978 39 1 0.000021907 -0.000039918 0.000029850 40 1 -0.000076052 -0.000001512 0.000061987 41 1 -0.000107415 0.000114443 -0.000102547 42 1 0.000047132 -0.000026638 -0.000042793 43 1 -0.000000094 -0.000019995 0.000069599 44 1 -0.000171091 0.000086447 0.000010410 45 1 -0.000043431 0.000071755 0.000026785 46 1 -0.000023139 0.000004846 0.000026627 47 1 -0.000042764 0.000033345 -0.000038898 48 1 -0.000009199 0.000000794 0.000016452 ------------------------------------------------------------------- Cartesian Forces: Max 0.030666825 RMS 0.005552926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047141114 RMS 0.002990184 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 13 ITU= 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00368661 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29196 0.00008 0.00000 0.00008 0.00008 3.29204 R2 3.23509 0.00032 0.00000 0.00034 0.00034 3.23543 R3 2.57009 -0.00050 0.00000 -0.00053 -0.00053 2.56956 R4 2.54647 0.00068 0.00000 0.00072 0.00072 2.54719 R5 2.66581 -0.00031 0.00000 -0.00033 -0.00033 2.66548 R6 1.84257 -0.00047 0.00000 -0.00050 -0.00050 1.84207 R7 2.57334 -0.00320 0.00000 -0.00339 -0.00339 2.56995 R8 2.54694 0.00074 0.00000 0.00078 0.00078 2.54773 R9 2.73463 -0.00048 0.00000 -0.00051 -0.00051 2.73412 R10 2.50755 -0.00073 0.00000 -0.00077 -0.00078 2.50677 R11 2.56880 -0.00014 0.00000 -0.00015 -0.00015 2.56865 R12 2.51215 -0.00632 0.00000 -0.00671 -0.00671 2.50544 R13 2.46858 0.00115 0.00000 0.00122 0.00122 2.46980 R14 2.60627 -0.00010 0.00000 -0.00011 -0.00011 2.60616 R15 2.17298 0.04714 0.00000 0.05000 0.05000 2.22298 R16 2.04462 -0.00045 0.00000 -0.00048 -0.00048 2.04414 R17 2.04487 -0.00018 0.00000 -0.00019 -0.00019 2.04469 R18 2.93018 -0.00025 0.00000 -0.00027 -0.00027 2.92991 R19 2.06336 0.00019 0.00000 0.00020 0.00020 2.06356 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.95441 -0.00033 0.00000 -0.00035 -0.00035 2.95405 R22 2.87303 -0.00050 0.00000 -0.00053 -0.00053 2.87250 R23 2.88845 -0.00009 0.00000 -0.00009 -0.00009 2.88836 R24 2.83516 -0.00012 0.00000 -0.00013 -0.00013 2.83504 R25 2.06634 0.00039 0.00000 0.00041 0.00041 2.06676 R26 2.06467 -0.00002 0.00000 -0.00002 -0.00002 2.06465 R27 2.06389 0.00001 0.00000 0.00001 0.00001 2.06390 R28 2.06570 -0.00002 0.00000 -0.00002 -0.00002 2.06568 R29 2.59798 0.00058 0.00000 0.00062 0.00062 2.59860 R30 2.04199 -0.00010 0.00000 -0.00011 -0.00011 2.04188 R31 2.76497 0.00040 0.00000 0.00043 0.00043 2.76539 R32 2.68914 0.00125 0.00000 0.00132 0.00132 2.69047 R33 2.65379 -0.00004 0.00000 -0.00004 -0.00004 2.65375 R34 2.65250 -0.00001 0.00000 -0.00001 -0.00001 2.65249 R35 2.61269 0.00096 0.00000 0.00102 0.00102 2.61370 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65514 -0.00059 0.00000 -0.00062 -0.00062 2.65452 R38 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R39 2.65222 -0.00041 0.00000 -0.00044 -0.00044 2.65178 R40 2.61502 0.00110 0.00000 0.00116 0.00116 2.61618 R41 2.05001 0.00002 0.00000 0.00002 0.00002 2.05003 R42 2.04970 -0.00008 0.00000 -0.00008 -0.00008 2.04961 R43 2.63744 0.00028 0.00000 0.00030 0.00030 2.63774 R44 2.64334 -0.00299 0.00000 -0.00317 -0.00317 2.64017 R45 2.61920 0.00049 0.00000 0.00052 0.00052 2.61972 R46 2.04609 -0.00018 0.00000 -0.00019 -0.00019 2.04590 R47 2.62088 -0.00042 0.00000 -0.00044 -0.00044 2.62043 R48 2.62690 0.00070 0.00000 0.00075 0.00075 2.62765 R49 2.04786 0.00004 0.00000 0.00004 0.00004 2.04790 R50 2.61825 -0.00014 0.00000 -0.00015 -0.00015 2.61810 R51 2.04842 -0.00004 0.00000 -0.00004 -0.00004 2.04838 A1 1.56045 -0.00018 0.00000 -0.00019 -0.00019 1.56026 A2 1.85602 -0.00019 0.00000 -0.00020 -0.00020 1.85582 A3 1.91255 0.00155 0.00000 0.00164 0.00164 1.91419 A4 2.12369 -0.00119 0.00000 -0.00126 -0.00126 2.12243 A5 2.24412 -0.00037 0.00000 -0.00039 -0.00039 2.24373 A6 1.78123 -0.00318 0.00000 -0.00337 -0.00337 1.77786 A7 1.78168 -0.00136 0.00000 -0.00144 -0.00144 1.78024 A8 1.95396 -0.00008 0.00000 -0.00008 -0.00008 1.95388 A9 2.01798 0.00243 0.00000 0.00257 0.00257 2.02055 A10 2.11617 -0.00130 0.00000 -0.00137 -0.00137 2.11479 A11 2.14901 -0.00113 0.00000 -0.00120 -0.00120 2.14781 A12 1.93129 0.00056 0.00000 0.00060 0.00060 1.93189 A13 2.13694 0.00007 0.00000 0.00008 0.00008 2.13701 A14 2.21459 -0.00063 0.00000 -0.00066 -0.00067 2.21392 A15 1.96338 -0.00003 0.00000 -0.00003 -0.00003 1.96335 A16 1.88308 -0.00009 0.00000 -0.00009 -0.00009 1.88299 A17 1.87895 0.00009 0.00000 0.00010 0.00010 1.87905 A18 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A19 1.91053 0.00007 0.00000 0.00007 0.00007 1.91060 A20 1.89349 -0.00004 0.00000 -0.00004 -0.00004 1.89344 A21 1.91452 0.00005 0.00000 0.00006 0.00006 1.91457 A22 1.92644 0.00002 0.00000 0.00002 0.00002 1.92646 A23 1.86488 0.00018 0.00000 0.00020 0.00020 1.86508 A24 1.90748 -0.00005 0.00000 -0.00006 -0.00006 1.90742 A25 1.91801 -0.00005 0.00000 -0.00006 -0.00006 1.91795 A26 1.93221 -0.00014 0.00000 -0.00015 -0.00015 1.93206 A27 1.93798 0.00006 0.00000 0.00006 0.00006 1.93804 A28 1.92628 -0.00010 0.00000 -0.00011 -0.00011 1.92617 A29 1.88297 -0.00006 0.00000 -0.00007 -0.00007 1.88291 A30 1.92273 0.00006 0.00000 0.00007 0.00007 1.92279 A31 1.90355 -0.00002 0.00000 -0.00002 -0.00002 1.90354 A32 1.88909 0.00006 0.00000 0.00006 0.00006 1.88916 A33 1.92574 -0.00001 0.00000 -0.00001 -0.00001 1.92573 A34 1.93217 -0.00001 0.00000 -0.00001 -0.00001 1.93216 A35 1.93166 -0.00001 0.00000 -0.00001 -0.00001 1.93166 A36 1.89342 0.00002 0.00000 0.00002 0.00002 1.89344 A37 1.89091 0.00002 0.00000 0.00002 0.00002 1.89093 A38 1.88875 -0.00001 0.00000 -0.00001 -0.00001 1.88873 A39 1.98716 0.00012 0.00000 0.00013 0.00013 1.98729 A40 2.14169 -0.00007 0.00000 -0.00007 -0.00007 2.14162 A41 2.15434 -0.00006 0.00000 -0.00006 -0.00006 2.15428 A42 1.93142 0.00036 0.00000 0.00038 0.00038 1.93180 A43 2.10193 -0.00018 0.00000 -0.00019 -0.00019 2.10174 A44 2.24969 -0.00017 0.00000 -0.00018 -0.00018 2.24950 A45 1.99174 -0.00022 0.00000 -0.00024 -0.00024 1.99151 A46 2.08846 0.00008 0.00000 0.00008 0.00008 2.08855 A47 2.20295 0.00014 0.00000 0.00015 0.00015 2.20310 A48 2.11546 0.00009 0.00000 0.00010 0.00010 2.11555 A49 2.09656 0.00019 0.00000 0.00020 0.00020 2.09676 A50 2.07117 -0.00028 0.00000 -0.00030 -0.00030 2.07087 A51 2.11106 0.00005 0.00000 0.00006 0.00006 2.11112 A52 2.09724 -0.00008 0.00000 -0.00009 -0.00009 2.09715 A53 2.07483 0.00003 0.00000 0.00003 0.00003 2.07486 A54 2.09188 0.00019 0.00000 0.00020 0.00020 2.09209 A55 2.10000 -0.00004 0.00000 -0.00005 -0.00005 2.09995 A56 2.09129 -0.00015 0.00000 -0.00016 -0.00016 2.09114 A57 2.09637 0.00005 0.00000 0.00006 0.00006 2.09643 A58 2.09742 0.00006 0.00000 0.00006 0.00006 2.09748 A59 2.08940 -0.00011 0.00000 -0.00012 -0.00012 2.08928 A60 2.09218 0.00015 0.00000 0.00016 0.00016 2.09235 A61 2.09097 -0.00012 0.00000 -0.00013 -0.00013 2.09084 A62 2.10003 -0.00003 0.00000 -0.00003 -0.00003 2.10000 A63 2.11067 -0.00001 0.00000 -0.00001 -0.00001 2.11066 A64 2.08077 -0.00005 0.00000 -0.00006 -0.00006 2.08071 A65 2.09173 0.00006 0.00000 0.00007 0.00007 2.09180 A66 2.10256 0.00102 0.00000 0.00109 0.00109 2.10364 A67 2.13930 -0.00139 0.00000 -0.00148 -0.00148 2.13782 A68 2.04097 0.00036 0.00000 0.00039 0.00039 2.04136 A69 2.09267 0.00004 0.00000 0.00004 0.00004 2.09271 A70 2.08968 0.00002 0.00000 0.00002 0.00002 2.08970 A71 2.10083 -0.00006 0.00000 -0.00007 -0.00007 2.10077 A72 2.06851 0.00030 0.00000 0.00032 0.00032 2.06883 A73 2.07457 0.00019 0.00000 0.00021 0.00021 2.07477 A74 2.14011 -0.00050 0.00000 -0.00053 -0.00053 2.13958 A75 2.06214 -0.00026 0.00000 -0.00027 -0.00027 2.06187 A76 2.10132 0.00007 0.00000 0.00007 0.00007 2.10139 A77 2.11972 0.00019 0.00000 0.00020 0.00020 2.11992 A78 2.08067 0.00010 0.00000 0.00010 0.00010 2.08077 A79 2.11977 0.00001 0.00000 0.00001 0.00001 2.11978 A80 2.08275 -0.00011 0.00000 -0.00012 -0.00012 2.08263 A81 2.08084 -0.00091 0.00000 -0.00096 -0.00096 2.07987 A82 2.05237 0.00065 0.00000 0.00069 0.00069 2.05306 A83 2.14980 0.00025 0.00000 0.00027 0.00027 2.15007 A84 3.14142 0.00005 0.00000 0.00005 0.00005 3.14147 A85 3.13146 0.00072 0.00000 0.00076 0.00076 3.13222 D1 0.00029 -0.00003 0.00000 -0.00003 -0.00003 0.00025 D2 -3.14147 -0.00008 0.00000 -0.00008 -0.00008 -3.14155 D3 0.00488 -0.00000 0.00000 -0.00000 -0.00000 0.00488 D4 -3.12022 0.00001 0.00000 0.00001 0.00001 -3.12021 D5 1.25099 -0.00009 0.00000 -0.00010 -0.00010 1.25089 D6 -0.85180 -0.00007 0.00000 -0.00008 -0.00008 -0.85187 D7 -2.95385 -0.00002 0.00000 -0.00002 -0.00002 -2.95388 D8 0.00860 -0.00014 0.00000 -0.00015 -0.00015 0.00845 D9 3.07602 -0.00031 0.00000 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-3.08689 0.00006 0.00000 0.00007 0.00007 -3.08683 D47 -1.02614 0.00004 0.00000 0.00004 0.00004 -1.02610 D48 -0.01472 0.00009 0.00000 0.00009 0.00009 -0.01463 D49 -3.12665 0.00019 0.00000 0.00020 0.00020 -3.12645 D50 2.06136 0.00023 0.00000 0.00024 0.00024 2.06160 D51 -1.05057 0.00033 0.00000 0.00035 0.00035 -1.05022 D52 -2.11308 0.00003 0.00000 0.00004 0.00004 -2.11304 D53 1.05818 0.00014 0.00000 0.00014 0.00014 1.05832 D54 1.01635 0.00002 0.00000 0.00002 0.00002 1.01637 D55 3.11256 0.00003 0.00000 0.00004 0.00004 3.11260 D56 -1.07639 0.00000 0.00000 0.00000 0.00000 -1.07639 D57 -1.12309 0.00007 0.00000 0.00007 0.00007 -1.12301 D58 0.97312 0.00008 0.00000 0.00009 0.00009 0.97321 D59 3.06735 0.00005 0.00000 0.00006 0.00006 3.06741 D60 3.08905 -0.00003 0.00000 -0.00003 -0.00003 3.08902 D61 -1.09792 -0.00002 0.00000 -0.00002 -0.00002 -1.09794 D62 0.99630 -0.00005 0.00000 -0.00005 -0.00005 0.99626 D63 2.26500 -0.00001 0.00000 -0.00001 -0.00001 2.26499 D64 -0.87678 -0.00005 0.00000 -0.00006 -0.00006 -0.87684 D65 -1.87189 0.00004 0.00000 0.00005 0.00005 -1.87184 D66 1.26952 -0.00001 0.00000 -0.00001 -0.00001 1.26952 D67 0.20800 0.00010 0.00000 0.00010 0.00010 0.20810 D68 -2.93378 0.00005 0.00000 0.00005 0.00005 -2.93373 D69 -0.00902 0.00003 0.00000 0.00003 0.00003 -0.00899 D70 3.14159 0.00002 0.00000 0.00002 0.00002 -3.14157 D71 3.11430 0.00002 0.00000 0.00002 0.00002 3.11432 D72 -0.01827 0.00001 0.00000 0.00001 0.00001 -0.01826 D73 3.00662 0.00001 0.00000 0.00001 0.00001 3.00663 D74 -0.13514 -0.00001 0.00000 -0.00001 -0.00001 -0.13515 D75 -0.14445 0.00002 0.00000 0.00002 0.00002 -0.14443 D76 2.99698 0.00000 0.00000 0.00000 0.00000 2.99698 D77 3.13629 -0.00000 0.00000 -0.00001 -0.00001 3.13629 D78 -0.01683 0.00001 0.00000 0.00001 0.00001 -0.01682 D79 -0.00514 0.00001 0.00000 0.00001 0.00001 -0.00512 D80 3.12492 0.00003 0.00000 0.00003 0.00003 3.12495 D81 -3.13790 0.00001 0.00000 0.00001 0.00001 -3.13789 D82 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D83 0.00353 -0.00001 0.00000 -0.00001 -0.00001 0.00352 D84 3.13919 -0.00002 0.00000 -0.00002 -0.00002 3.13916 D85 0.00312 0.00000 0.00000 0.00001 0.00001 0.00312 D86 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D87 -3.12708 -0.00001 0.00000 -0.00001 -0.00001 -3.12710 D88 0.00929 -0.00002 0.00000 -0.00002 -0.00002 0.00927 D89 3.14048 -0.00003 0.00000 -0.00004 -0.00004 3.14045 D90 0.00057 -0.00002 0.00000 -0.00003 -0.00003 0.00054 D91 0.00408 -0.00003 0.00000 -0.00003 -0.00003 0.00405 D92 -3.13584 -0.00002 0.00000 -0.00002 -0.00002 -3.13585 D93 3.14112 0.00004 0.00000 0.00004 0.00004 3.14116 D94 0.00154 0.00003 0.00000 0.00003 0.00003 0.00157 D95 -0.00215 0.00003 0.00000 0.00003 0.00003 -0.00212 D96 3.14146 0.00002 0.00000 0.00002 0.00002 3.14148 D97 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00005 D98 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D99 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00401 0.00001 0.00000 0.00001 0.00001 0.00402 D101 -3.11837 0.00009 0.00000 0.00009 0.00009 -3.11827 D102 0.02176 0.00007 0.00000 0.00008 0.00008 0.02184 D103 -0.00481 -0.00004 0.00000 -0.00004 -0.00004 -0.00485 D104 3.13532 -0.00005 0.00000 -0.00006 -0.00006 3.13526 D105 -0.00234 0.00009 0.00000 0.00009 0.00009 -0.00224 D106 3.11818 -0.00006 0.00000 -0.00006 -0.00006 3.11812 D107 -3.11525 0.00018 0.00000 0.00019 0.00019 -3.11507 D108 0.00527 0.00003 0.00000 0.00003 0.00003 0.00530 D109 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00137 0.00001 0.00000 0.00001 0.00001 0.00138 D111 0.00205 0.00001 0.00000 0.00001 0.00001 0.00206 D112 -3.13875 0.00002 0.00000 0.00002 0.00002 -3.13872 D113 -3.13883 0.00004 0.00000 0.00004 0.00004 -3.13879 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00197 0.00003 0.00000 0.00003 0.00003 0.00199 D116 3.14096 -0.00001 0.00000 -0.00001 -0.00001 3.14095 D117 -0.00163 -0.00004 0.00000 -0.00004 -0.00004 -0.00166 D118 3.13575 -0.00007 0.00000 -0.00007 -0.00007 3.13568 D119 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D120 -0.00321 -0.00003 0.00000 -0.00003 -0.00003 -0.00324 D121 3.11878 -0.00015 0.00000 -0.00016 -0.00016 3.11862 D122 -0.00205 0.00001 0.00000 0.00001 0.00001 -0.00205 D123 -0.01869 -0.00012 0.00000 -0.00013 -0.00013 -0.01882 D124 -3.13952 0.00004 0.00000 0.00004 0.00004 -3.13949 Item Value Threshold Converged? Maximum Force 0.047141 0.000002 NO RMS Force 0.002990 0.000001 NO Maximum Displacement 0.035295 0.000006 NO RMS Displacement 0.003687 0.000004 NO Predicted change in Energy=-2.829143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899817 8.118902 6.741454 2 9 0 -1.911131 10.858483 2.921953 3 9 0 2.410370 9.431084 -0.036049 4 8 0 1.153183 8.356599 4.459334 5 7 0 1.104324 11.251711 4.976844 6 7 0 2.326073 11.004497 5.520630 7 7 0 2.391846 12.860191 4.206419 8 7 0 -0.474338 7.311819 6.516013 9 7 0 3.605135 4.008836 12.064796 10 6 0 3.050807 11.999792 5.026845 11 6 0 1.168194 12.349897 4.197389 12 6 0 -0.011976 10.354083 5.180481 13 6 0 0.012403 9.147059 4.207667 14 6 0 -1.288604 8.302156 4.400465 15 6 0 -1.285211 7.073978 3.490664 16 6 0 -1.431500 7.883534 5.834008 17 6 0 -2.151789 7.400271 8.103569 18 6 0 -0.859087 7.033909 7.810892 19 6 0 2.836772 4.521580 11.336430 20 6 0 0.086244 6.392593 8.725523 21 6 0 -0.210546 6.239975 10.089595 22 6 0 0.684189 5.627413 10.948210 23 6 0 1.911245 5.151718 10.457029 24 6 0 2.221173 5.302263 9.096724 25 6 0 1.316493 5.915482 8.246934 26 6 0 0.125238 9.640284 2.774284 27 6 0 1.229541 9.298868 1.991789 28 6 0 1.332730 9.778611 0.695249 29 6 0 0.372837 10.600567 0.124410 30 6 0 -0.730795 10.952213 0.893700 31 6 0 -0.832607 10.472375 2.189399 32 1 0 4.097242 12.108725 5.278267 33 1 0 0.305495 12.741954 3.675116 34 1 0 0.992464 7.905962 5.308627 35 1 0 -2.141848 8.935713 4.142166 36 1 0 -2.700163 7.274483 9.026054 37 1 0 -1.148086 6.613759 10.488791 38 1 0 0.445121 5.516746 12.000417 39 1 0 3.168439 4.935526 8.715868 40 1 0 1.554177 6.026539 7.194532 41 1 0 2.002021 8.661107 2.402459 42 1 0 0.489702 10.955851 -0.892707 43 1 0 -1.510442 11.596151 0.503240 44 1 0 -0.931841 10.929814 5.058756 45 1 0 0.036821 9.992792 6.210280 46 1 0 -0.410243 6.452420 3.695107 47 1 0 -2.182503 6.472283 3.650872 48 1 0 -1.257110 7.372441 2.439464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803269 0.000000 3 F 8.709446 5.427948 0.000000 4 O 4.657400 4.244170 4.789937 0.000000 5 N 5.381588 3.670173 5.490859 2.941407 0.000000 6 N 6.093192 4.972759 5.775761 3.084377 1.359959 7 N 7.543734 4.916532 5.455057 4.677670 2.199653 8 N 2.566155 5.249806 7.466079 2.823176 4.514861 9 N 9.356550 12.686152 13.313853 9.097152 10.438026 10 C 7.308291 5.509444 5.713258 4.146794 2.085886 11 C 6.397055 3.651478 5.290034 4.001908 1.348200 12 C 3.971435 2.993686 5.825107 2.422311 1.446835 13 C 3.994773 2.877849 4.882626 1.410511 2.492687 14 C 2.847774 3.018003 5.885537 2.443104 3.841639 15 C 3.777096 3.877846 5.625919 2.920480 5.037069 16 C 1.742071 4.190517 7.184180 2.965485 4.302296 17 C 1.712114 6.234284 9.549391 5.011771 5.933993 18 C 2.546662 6.295704 8.832343 4.126946 5.447630 19 C 8.183092 11.554322 12.394286 8.052099 9.420211 20 C 3.979100 7.590461 9.560289 4.816228 6.220941 21 C 4.687494 8.694694 10.935312 6.167633 7.279191 22 C 6.062129 9.925753 11.751662 7.055064 8.213797 23 C 6.764318 10.195837 11.343138 6.842387 8.239749 24 C 6.301214 9.277679 10.024495 5.654641 7.322343 25 C 4.989870 7.950235 9.064427 4.509062 6.262096 26 C 5.215745 2.377523 3.628163 2.354551 2.899409 27 C 6.403377 3.627868 2.350311 2.642438 3.569290 28 C 7.564765 4.080070 1.347917 4.027740 4.533679 29 C 7.788080 3.620674 2.354778 4.943268 4.950270 30 C 6.850441 2.348572 3.611812 4.795866 4.486583 31 C 5.525703 1.359753 4.068637 3.684084 3.482660 32 H 8.186479 6.573877 6.185244 4.839068 3.127760 33 H 6.406954 3.004687 5.400473 4.534855 2.133880 34 H 4.153094 4.779588 5.736027 0.974784 3.364020 35 H 2.828073 2.288929 6.198835 3.360535 4.074085 36 H 2.443829 7.122336 10.624979 6.072411 6.832903 37 H 4.401880 8.709589 11.461770 6.684884 7.547550 38 H 6.754000 10.793729 12.808620 8.089132 9.091477 39 H 7.131334 9.718688 9.868169 5.820918 7.624635 40 H 4.941793 7.321951 8.037741 3.615423 5.694113 41 H 6.568781 4.517864 2.589582 2.245882 3.760924 42 H 8.821424 4.508338 2.597642 5.986707 5.909054 43 H 7.275777 2.560250 4.511221 5.765438 5.193146 44 H 3.821731 2.351599 6.274839 3.365719 2.063079 45 H 3.523840 3.918805 6.705660 2.643710 2.060535 46 H 4.272630 4.718456 5.545252 2.579582 5.193261 47 H 3.574575 4.454629 6.591083 3.915489 5.950156 48 H 4.665062 3.579530 4.880224 3.295141 5.202250 6 7 8 9 10 6 N 0.000000 7 N 2.274880 0.000000 8 N 4.740143 6.658354 0.000000 9 N 9.664439 11.898432 7.638115 0.000000 10 C 1.326528 1.359270 6.051558 10.662806 0.000000 11 C 2.213990 1.325822 5.784130 11.722120 2.086816 12 C 2.450554 3.606624 3.354518 10.036905 3.480317 13 C 3.244536 4.410114 2.988894 10.052042 4.247474 14 C 4.650087 5.861659 2.473731 10.056007 5.735447 15 C 5.710614 6.892990 3.141150 10.335682 6.739773 16 C 4.894687 6.483374 1.306961 8.899646 6.138906 17 C 6.301846 8.102045 2.311276 7.767582 7.595316 18 C 5.581766 7.583295 1.379122 6.868482 6.906387 19 C 8.724251 10.980322 6.479607 1.176353 9.786743 20 C 6.046307 8.219971 2.457878 5.405149 7.342311 21 C 7.071814 9.231006 3.740177 4.841366 8.333268 22 C 7.814566 10.033989 4.880961 3.521148 9.015024 23 C 7.667799 9.935878 5.088089 2.600069 8.813717 24 C 6.731636 9.003694 4.238416 3.521045 7.880933 25 C 5.860892 8.106241 2.855332 4.842443 7.098989 26 C 3.774542 4.190027 4.447671 11.407739 4.381810 27 C 4.069923 4.351846 5.226870 11.622968 4.452367 28 C 5.076793 4.790217 6.575093 12.950704 5.162185 29 C 5.753041 5.083807 7.237828 14.016829 5.758752 30 C 5.545778 4.936129 6.702884 13.849339 5.699195 31 C 4.621419 4.490784 5.370015 12.609297 5.046287 32 H 2.101214 2.149869 6.741043 10.578627 1.081714 33 H 3.241514 2.156182 6.177799 12.551562 3.148764 34 H 3.379996 5.264743 1.990552 8.225538 4.590819 35 H 5.112958 5.996669 3.324571 10.957646 6.093841 36 H 7.173844 8.964238 3.354995 7.723678 8.449607 37 H 7.485384 9.540295 4.089521 5.644691 8.744878 38 H 8.697185 10.884041 5.843490 3.501946 9.871686 39 H 6.910248 9.150877 4.874008 3.502111 7.970357 40 H 5.308279 7.505286 2.495437 5.656592 6.528286 41 H 3.914011 4.586780 4.987410 10.843171 4.374263 42 H 6.671245 5.765912 8.312489 15.028767 6.533771 43 H 6.343745 5.526226 7.455364 14.744696 6.436685 44 H 3.291339 3.936970 3.927187 10.842910 4.123998 45 H 2.596120 4.217058 2.746337 9.100327 3.809551 46 H 5.616170 7.012323 2.949608 9.599274 6.672760 47 H 6.660646 7.876463 3.439721 10.505210 7.735256 48 H 5.960253 6.822933 4.151465 11.296118 6.831183 11 12 13 14 15 11 C 0.000000 12 C 2.518442 0.000000 13 C 3.405016 1.550442 0.000000 14 C 4.739336 2.539411 1.563218 0.000000 15 C 5.861227 3.903293 2.548639 1.528454 0.000000 16 C 5.420824 2.923312 2.515221 1.500237 2.483555 17 C 7.125962 4.674211 4.786758 3.907873 4.704925 18 C 6.739956 4.319747 4.267099 3.663871 4.341378 19 C 10.725326 8.945902 8.954964 8.911740 9.222881 20 C 7.560694 5.316989 5.291839 4.923695 5.454258 21 C 8.599429 6.408176 6.564901 6.146626 6.737682 22 C 9.539374 7.489510 7.633749 7.342965 7.847680 23 C 9.568125 7.655412 7.656558 7.539646 7.902066 24 C 8.647625 6.770879 6.600304 6.585800 6.845555 25 C 7.604112 5.556001 5.334737 5.222842 5.543743 26 C 3.233418 2.513587 1.520062 2.536533 3.014713 27 C 3.765265 3.580866 2.532703 3.624391 3.677055 28 C 4.347823 4.717702 3.805154 4.772833 4.688603 29 C 4.503544 5.076681 4.349205 5.131055 5.149526 30 C 4.058823 4.387591 3.846206 4.430728 4.700246 31 C 3.400047 3.103869 2.558107 3.131548 3.667048 32 H 3.131418 4.469229 5.157864 6.653408 7.583864 33 H 1.082001 2.840570 3.645927 4.772744 5.889849 34 H 4.584135 2.649268 1.926903 2.486967 3.030675 35 H 4.755637 2.761562 2.165584 1.093680 2.150428 36 H 8.002501 5.612371 5.837928 4.944157 5.716890 37 H 8.823275 6.592338 6.871453 6.319663 7.014584 38 H 10.397213 8.373786 8.607751 8.277898 8.822410 39 H 8.910137 7.209352 6.929751 7.058480 7.191017 40 H 7.008331 5.023631 4.586510 4.589842 4.783083 41 H 4.186194 3.826194 2.730111 3.866405 3.809076 42 H 5.320976 6.123513 5.432619 6.182405 6.118267 43 H 4.624928 5.066036 4.694666 5.107639 5.424526 44 H 2.677450 1.091987 2.189559 2.732254 4.177470 45 H 3.299649 1.092428 2.174010 2.808991 4.202803 46 H 6.125683 4.193796 2.775324 2.165773 1.092565 47 H 6.787651 4.703111 3.504576 2.170110 1.092171 48 H 5.809257 4.237183 2.808464 2.170457 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.429664 0.000000 18 C 2.226565 1.375121 0.000000 19 C 7.732886 6.604846 5.692152 0.000000 20 C 3.589890 2.532002 1.463382 4.228821 0.000000 21 C 4.722504 3.009819 2.498685 3.713977 1.404304 22 C 5.976729 4.390646 3.768646 2.450958 2.425567 23 C 6.325273 5.206055 4.268421 1.423735 2.805087 24 C 5.536271 4.950838 3.760315 2.450451 2.425806 25 C 4.152939 3.775464 2.484786 3.714727 1.403636 26 C 3.856360 6.213195 5.755824 10.337499 6.779842 27 C 4.883334 7.238226 6.584404 10.617344 7.422718 28 C 6.135073 8.525349 7.935353 11.963831 8.803644 29 C 6.575516 8.960056 8.562750 12.989783 9.579579 30 C 5.857852 8.161969 7.950919 12.772283 9.099184 31 C 4.510426 6.793782 6.589760 11.512797 7.759499 32 H 6.980549 8.318789 7.532140 9.790551 7.787544 33 H 5.593050 7.360911 7.144415 11.518578 8.115976 34 H 2.480349 4.237187 3.232654 7.154714 3.845348 35 H 2.115184 4.248576 4.326880 9.799422 5.695526 36 H 3.488496 1.080516 2.219021 6.601058 2.938046 37 H 4.833183 2.704681 2.726020 4.579825 2.163700 38 H 6.866440 5.047478 4.642721 2.674178 3.408934 39 H 6.176998 5.895311 4.630676 2.673705 3.409261 40 H 3.770109 4.055572 2.686733 4.589692 2.152384 41 H 4.916219 7.165647 6.331261 9.881717 6.985521 42 H 7.640604 10.027592 9.641239 14.016432 10.653471 43 H 6.496679 8.705271 8.639450 13.649390 9.860647 44 H 3.182844 4.818385 4.770495 9.730216 5.921829 45 H 2.597405 3.885321 3.481321 8.003205 4.392075 46 H 2.768745 4.833833 4.180822 8.524146 5.055212 47 H 2.705867 4.548474 4.401434 9.384357 5.559285 48 H 3.437231 5.734397 5.396783 10.200161 6.502249 21 22 23 24 25 21 C 0.000000 22 C 1.383113 0.000000 23 C 2.412738 1.404710 0.000000 24 C 2.788970 2.428177 1.403263 0.000000 25 C 2.415066 2.789208 2.412796 1.384423 0.000000 26 C 8.073948 9.122972 9.075330 7.948876 6.726302 27 C 8.775258 9.695075 9.451130 8.211961 7.112082 28 C 10.156643 11.080445 10.818279 9.560953 8.482451 29 C 10.893118 11.915697 11.782176 10.582571 9.424219 30 C 10.346031 11.465115 11.492754 10.388728 9.144950 31 C 8.984057 10.123789 10.207439 9.152419 7.878936 32 H 8.726290 9.263077 8.944166 8.026716 7.409575 33 H 9.148091 10.181257 10.304584 9.402801 8.277944 34 H 5.203884 6.090297 5.910673 4.758010 3.563798 35 H 6.809468 8.077968 8.403789 7.535620 6.158818 36 H 2.898193 4.226271 5.274363 5.302282 4.311315 37 H 1.085382 2.131004 3.390882 3.874246 3.404065 38 H 2.145740 1.084685 2.159818 3.410542 3.873876 39 H 3.873790 3.410799 2.158452 1.084831 2.147071 40 H 3.397233 3.873794 3.396571 2.141914 1.084609 41 H 8.357595 9.163506 8.786361 7.492867 6.493558 42 H 11.972502 12.986046 12.826739 11.608178 10.470050 43 H 11.057873 12.228640 12.341660 11.286539 10.011312 44 H 6.915505 8.087811 8.403028 7.610258 6.353190 45 H 5.403139 6.474844 6.707036 5.924864 4.733918 46 H 6.401132 7.381457 7.266685 6.117571 4.897861 47 H 6.737932 7.885611 8.051486 7.100607 5.803170 48 H 7.803991 8.900141 8.902327 7.791226 6.517121 26 27 28 29 30 26 C 0.000000 27 C 1.395833 0.000000 28 C 2.408227 1.386296 0.000000 29 C 2.829361 2.432173 1.386673 0.000000 30 C 2.447560 2.789671 2.382196 1.390491 0.000000 31 C 1.397116 2.380887 2.720749 2.394516 1.385441 32 H 5.304709 5.188443 5.837466 6.535134 6.623586 33 H 3.234864 3.942372 4.326225 4.146998 3.466028 34 H 3.191057 3.605247 4.990576 5.875452 5.633902 35 H 2.739927 4.015254 4.966327 5.023717 4.075521 36 H 7.257033 8.307923 9.588388 9.987263 9.139983 37 H 8.384200 9.222904 10.586982 11.208400 10.538600 38 H 10.110758 10.728113 12.114379 12.918591 12.421202 39 H 8.166899 8.246898 9.547546 10.664016 10.610884 40 H 5.885542 6.154840 7.507846 8.503171 8.317683 41 H 2.149269 1.082643 2.147401 3.406649 3.872184 42 H 3.912847 3.407825 2.148998 1.083702 2.163533 43 H 3.414456 3.873086 3.379933 2.163664 1.083958 44 H 2.828271 4.091191 5.049133 5.114524 4.169966 45 H 3.455162 4.438443 5.669287 6.125366 5.456716 46 H 3.361121 3.700331 4.806314 5.529034 5.310252 47 H 4.016255 4.731192 5.659008 6.000702 5.457035 48 H 2.676958 3.177257 3.941981 4.293833 3.934611 31 32 33 34 35 31 C 0.000000 32 H 6.043357 0.000000 33 H 2.941704 4.165143 0.000000 34 H 4.432487 5.225302 5.150447 0.000000 35 H 2.808690 7.091189 4.549186 3.499276 0.000000 36 H 7.775225 9.144425 8.219473 5.277644 5.188811 37 H 9.157966 9.211822 9.278676 5.752029 6.830716 38 H 11.065574 10.098489 11.024235 7.126570 8.951752 39 H 9.447744 8.008405 9.723474 5.016737 8.069659 40 H 7.107288 6.865292 7.683898 2.721100 5.607212 41 H 3.370639 4.954421 4.599040 3.167848 4.502626 42 H 3.388455 7.240468 4.908065 6.929007 6.029589 43 H 2.136695 7.383070 3.830312 6.555439 4.551745 44 H 2.907285 5.170077 2.594091 3.592919 2.506131 45 H 4.141665 4.672562 3.749284 2.465987 3.184511 46 H 4.313419 7.403891 6.330159 2.585308 3.060238 47 H 4.467533 8.593781 6.745331 3.857979 2.512272 48 H 3.138841 7.691571 5.727149 3.684742 2.475030 36 37 38 39 40 36 H 0.000000 37 H 2.232734 0.000000 38 H 4.672182 2.454946 0.000000 39 H 6.325142 4.959043 4.306105 0.000000 40 H 4.797003 4.301068 4.958470 2.471966 0.000000 41 H 8.240465 8.916477 10.219185 7.422911 5.486845 42 H 11.050317 12.291241 13.993516 11.650951 9.530721 43 H 9.629673 11.165427 13.151748 11.563006 9.229618 44 H 5.676959 6.939767 8.909770 8.131313 5.897790 45 H 4.775863 5.579204 7.329896 6.454528 4.359160 46 H 5.859907 6.835538 8.401506 6.349486 4.035628 47 H 5.459310 6.917164 8.805246 7.526512 5.169041 48 H 6.743527 8.085737 9.887012 8.057126 5.685548 41 42 43 44 45 41 H 0.000000 42 H 4.290813 0.000000 43 H 4.955695 2.521751 0.000000 44 H 4.561852 6.118935 4.640205 0.000000 45 H 4.487192 7.182270 6.126589 1.772661 0.000000 46 H 3.516853 6.491443 6.152758 4.709422 4.365798 47 H 4.884642 6.920056 6.050891 4.838995 4.885688 48 H 3.504849 5.195723 4.653265 4.429604 4.770697 46 47 48 46 H 0.000000 47 H 1.772923 0.000000 48 H 1.772078 1.770352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391043 0.0704470 0.0646865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8251563389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000249 -0.000408 0.000514 Rot= 1.000000 0.000004 -0.000012 -0.000001 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2695 2635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2260 2150. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28971851 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210113 0.000056777 -0.000048743 2 9 0.000379508 -0.000036327 0.000190084 3 9 0.000269822 -0.000065249 -0.000188678 4 8 -0.000204259 -0.000130208 0.000346228 5 7 0.001168210 0.000458189 0.000645662 6 7 -0.000587723 -0.000748277 0.000481533 7 7 -0.001726393 -0.000171756 -0.000442877 8 7 0.000382534 -0.000087329 0.000278908 9 7 -0.010273190 0.006439813 -0.009664158 10 6 -0.001317722 -0.000302914 -0.000648097 11 6 0.001994990 0.001236201 0.000388706 12 6 0.000358154 -0.000441754 -0.000251293 13 6 0.000113440 0.000316991 -0.000051342 14 6 0.000109628 -0.000364759 -0.000130411 15 6 0.000011138 0.000067269 -0.000045077 16 6 -0.000145997 0.000252396 -0.000191852 17 6 -0.000160240 0.000066514 0.000003311 18 6 0.000190694 -0.000140198 -0.000084567 19 6 0.010130627 -0.005940221 0.009466865 20 6 -0.000048805 0.000059208 -0.000065386 21 6 -0.000109297 0.000103906 -0.000046487 22 6 0.000032314 -0.000097066 0.000206914 23 6 0.000185973 -0.000511637 0.000358099 24 6 0.000259048 -0.000151944 -0.000027534 25 6 -0.000058333 0.000125832 -0.000233072 26 6 -0.000902823 0.000226729 -0.000474263 27 6 -0.000081841 -0.000067579 0.000099578 28 6 -0.000148184 0.000203988 -0.000126639 29 6 0.000259659 -0.000105730 -0.000105506 30 6 -0.000119641 -0.000002443 0.000259220 31 6 0.000544344 -0.000576764 0.000521123 32 1 -0.000182085 -0.000068323 -0.000064470 33 1 0.000195197 -0.000098381 -0.000280111 34 1 0.000052216 0.000213601 -0.000145149 35 1 -0.000094723 0.000227875 0.000047565 36 1 0.000024643 0.000019618 -0.000036442 37 1 -0.000012183 -0.000033010 -0.000012399 38 1 0.000024154 -0.000016090 -0.000020045 39 1 -0.000014270 -0.000019763 0.000016792 40 1 -0.000027916 -0.000019150 0.000049059 41 1 -0.000050130 0.000056136 -0.000049971 42 1 0.000015219 -0.000015468 -0.000022954 43 1 0.000002622 -0.000006809 0.000034383 44 1 -0.000123993 -0.000004940 0.000045638 45 1 -0.000038896 0.000063266 0.000025497 46 1 -0.000018483 -0.000002121 0.000023896 47 1 -0.000037217 0.000029433 -0.000043589 48 1 -0.000009678 0.000002470 0.000012050 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273190 RMS 0.001839227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015501823 RMS 0.000997105 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 13 ITU= 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00396873 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29204 0.00006 0.00000 0.00019 0.00019 3.29223 R2 3.23543 0.00008 0.00000 0.00027 0.00027 3.23569 R3 2.56956 -0.00021 0.00000 -0.00068 -0.00068 2.56888 R4 2.54719 0.00034 0.00000 0.00108 0.00108 2.54828 R5 2.66548 -0.00013 0.00000 -0.00043 -0.00043 2.66505 R6 1.84207 -0.00023 0.00000 -0.00075 -0.00075 1.84132 R7 2.56995 -0.00131 0.00000 -0.00422 -0.00422 2.56573 R8 2.54773 0.00053 0.00000 0.00171 0.00171 2.54944 R9 2.73412 -0.00017 0.00000 -0.00056 -0.00056 2.73357 R10 2.50677 -0.00009 0.00000 -0.00029 -0.00029 2.50649 R11 2.56865 0.00005 0.00000 0.00015 0.00015 2.56880 R12 2.50544 -0.00244 0.00000 -0.00787 -0.00787 2.49757 R13 2.46980 0.00044 0.00000 0.00142 0.00142 2.47122 R14 2.60616 -0.00008 0.00000 -0.00027 -0.00027 2.60590 R15 2.22298 -0.01550 0.00000 -0.05000 -0.05000 2.17298 R16 2.04414 -0.00020 0.00000 -0.00064 -0.00064 2.04351 R17 2.04469 -0.00006 0.00000 -0.00018 -0.00018 2.04450 R18 2.92991 -0.00012 0.00000 -0.00037 -0.00037 2.92954 R19 2.06356 0.00010 0.00000 0.00031 0.00031 2.06387 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95405 -0.00015 0.00000 -0.00048 -0.00048 2.95357 R22 2.87250 -0.00024 0.00000 -0.00078 -0.00078 2.87172 R23 2.88836 -0.00005 0.00000 -0.00015 -0.00015 2.88821 R24 2.83504 -0.00009 0.00000 -0.00030 -0.00030 2.83473 R25 2.06676 0.00019 0.00000 0.00063 0.00063 2.06738 R26 2.06465 -0.00001 0.00000 -0.00003 -0.00003 2.06462 R27 2.06390 0.00001 0.00000 0.00002 0.00002 2.06393 R28 2.06568 -0.00001 0.00000 -0.00003 -0.00003 2.06565 R29 2.59860 0.00027 0.00000 0.00086 0.00086 2.59946 R30 2.04188 -0.00005 0.00000 -0.00015 -0.00015 2.04173 R31 2.76539 0.00009 0.00000 0.00029 0.00029 2.76568 R32 2.69047 -0.00044 0.00000 -0.00141 -0.00141 2.68906 R33 2.65375 0.00011 0.00000 0.00036 0.00036 2.65411 R34 2.65249 0.00013 0.00000 0.00043 0.00043 2.65292 R35 2.61370 0.00024 0.00000 0.00077 0.00077 2.61447 R36 2.05107 -0.00000 0.00000 -0.00001 -0.00001 2.05106 R37 2.65452 0.00007 0.00000 0.00023 0.00023 2.65475 R38 2.04976 -0.00002 0.00000 -0.00008 -0.00008 2.04968 R39 2.65178 0.00018 0.00000 0.00059 0.00059 2.65238 R40 2.61618 0.00032 0.00000 0.00103 0.00103 2.61721 R41 2.05003 -0.00001 0.00000 -0.00004 -0.00004 2.04999 R42 2.04961 -0.00006 0.00000 -0.00018 -0.00018 2.04943 R43 2.63774 0.00012 0.00000 0.00038 0.00038 2.63812 R44 2.64017 -0.00141 0.00000 -0.00456 -0.00456 2.63561 R45 2.61972 0.00022 0.00000 0.00070 0.00070 2.62042 R46 2.04590 -0.00009 0.00000 -0.00028 -0.00028 2.04562 R47 2.62043 -0.00014 0.00000 -0.00046 -0.00046 2.61998 R48 2.62765 0.00032 0.00000 0.00102 0.00102 2.62867 R49 2.04790 0.00002 0.00000 0.00006 0.00006 2.04796 R50 2.61810 -0.00005 0.00000 -0.00017 -0.00017 2.61793 R51 2.04838 -0.00002 0.00000 -0.00006 -0.00006 2.04832 A1 1.56026 -0.00010 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D46 -3.08683 0.00000 0.00000 0.00000 0.00000 -3.08682 D47 -1.02610 -0.00002 0.00000 -0.00008 -0.00008 -1.02618 D48 -0.01463 0.00009 0.00000 0.00028 0.00028 -0.01435 D49 -3.12645 0.00019 0.00000 0.00061 0.00061 -3.12585 D50 2.06160 0.00018 0.00000 0.00058 0.00058 2.06218 D51 -1.05022 0.00028 0.00000 0.00091 0.00091 -1.04932 D52 -2.11304 0.00007 0.00000 0.00022 0.00022 -2.11283 D53 1.05832 0.00017 0.00000 0.00054 0.00054 1.05886 D54 1.01637 0.00003 0.00000 0.00009 0.00009 1.01647 D55 3.11260 0.00005 0.00000 0.00015 0.00015 3.11275 D56 -1.07639 0.00002 0.00000 0.00005 0.00005 -1.07634 D57 -1.12301 0.00004 0.00000 0.00012 0.00012 -1.12289 D58 0.97321 0.00005 0.00000 0.00017 0.00017 0.97339 D59 3.06741 0.00002 0.00000 0.00008 0.00008 3.06749 D60 3.08902 -0.00002 0.00000 -0.00006 -0.00006 3.08896 D61 -1.09794 -0.00000 0.00000 -0.00000 -0.00000 -1.09795 D62 0.99626 -0.00003 0.00000 -0.00010 -0.00010 0.99616 D63 2.26499 0.00000 0.00000 0.00001 0.00001 2.26500 D64 -0.87684 -0.00005 0.00000 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0.00352 -0.00001 0.00000 -0.00003 -0.00003 0.00349 D84 3.13916 -0.00002 0.00000 -0.00007 -0.00007 3.13910 D85 0.00312 0.00000 0.00000 0.00001 0.00001 0.00314 D86 3.13949 -0.00000 0.00000 -0.00001 -0.00001 3.13948 D87 -3.12710 -0.00001 0.00000 -0.00004 -0.00004 -3.12713 D88 0.00927 -0.00002 0.00000 -0.00006 -0.00006 0.00921 D89 3.14045 -0.00003 0.00000 -0.00009 -0.00009 3.14035 D90 0.00054 -0.00002 0.00000 -0.00007 -0.00007 0.00047 D91 0.00405 -0.00002 0.00000 -0.00007 -0.00007 0.00398 D92 -3.13585 -0.00002 0.00000 -0.00005 -0.00005 -3.13590 D93 3.14116 0.00003 0.00000 0.00010 0.00010 3.14127 D94 0.00157 0.00003 0.00000 0.00008 0.00008 0.00165 D95 -0.00212 0.00003 0.00000 0.00008 0.00008 -0.00204 D96 3.14148 0.00002 0.00000 0.00006 0.00006 3.14153 D97 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00002 D98 -3.13556 0.00000 0.00000 0.00001 0.00001 -3.13555 D99 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D100 0.00402 0.00001 0.00000 0.00003 0.00003 0.00405 D101 -3.11827 0.00008 0.00000 0.00025 0.00025 -3.11802 D102 0.02184 0.00006 0.00000 0.00021 0.00021 0.02205 D103 -0.00485 -0.00003 0.00000 -0.00010 -0.00011 -0.00496 D104 3.13526 -0.00005 0.00000 -0.00015 -0.00015 3.13511 D105 -0.00224 0.00008 0.00000 0.00026 0.00026 -0.00199 D106 3.11812 -0.00006 0.00000 -0.00020 -0.00020 3.11792 D107 -3.11507 0.00017 0.00000 0.00055 0.00055 -3.11452 D108 0.00530 0.00003 0.00000 0.00009 0.00009 0.00539 D109 -3.14102 -0.00001 0.00000 -0.00002 -0.00002 -3.14104 D110 0.00138 0.00001 0.00000 0.00002 0.00002 0.00140 D111 0.00206 0.00001 0.00000 0.00002 0.00002 0.00209 D112 -3.13872 0.00002 0.00000 0.00006 0.00006 -3.13866 D113 -3.13879 0.00004 0.00000 0.00012 0.00012 -3.13867 D114 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D115 0.00199 0.00003 0.00000 0.00008 0.00008 0.00208 D116 3.14095 -0.00001 0.00000 -0.00003 -0.00003 3.14092 D117 -0.00166 -0.00003 0.00000 -0.00010 -0.00010 -0.00176 D118 3.13568 -0.00006 0.00000 -0.00020 -0.00020 3.13548 D119 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D120 -0.00324 -0.00003 0.00000 -0.00009 -0.00009 -0.00333 D121 3.11862 -0.00015 0.00000 -0.00047 -0.00047 3.11815 D122 -0.00205 0.00000 0.00000 0.00001 0.00001 -0.00204 D123 -0.01882 -0.00011 0.00000 -0.00037 -0.00037 -0.01918 D124 -3.13949 0.00004 0.00000 0.00011 0.00011 -3.13937 Item Value Threshold Converged? Maximum Force 0.015502 0.000002 NO RMS Force 0.000997 0.000001 NO Maximum Displacement 0.037572 0.000006 NO RMS Displacement 0.003968 0.000004 NO Predicted change in Energy=-1.130041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898549 8.119893 6.740814 2 9 0 -1.906275 10.855077 2.929817 3 9 0 2.409205 9.432603 -0.039807 4 8 0 1.154703 8.356450 4.460230 5 7 0 1.105208 11.251769 4.976319 6 7 0 2.324350 11.003710 5.519991 7 7 0 2.387661 12.859911 4.202509 8 7 0 -0.472352 7.311807 6.516327 9 7 0 3.585253 4.017291 12.050827 10 6 0 3.046212 11.999464 5.023344 11 6 0 1.168282 12.350159 4.195523 12 6 0 -0.010532 10.353981 5.180236 13 6 0 0.014283 9.146817 4.207921 14 6 0 -1.286718 8.302301 4.400396 15 6 0 -1.283530 7.074125 3.490722 16 6 0 -1.429902 7.884018 5.833841 17 6 0 -2.150706 7.400956 8.103048 18 6 0 -0.857570 7.033969 7.810932 19 6 0 2.835591 4.520372 11.338666 20 6 0 0.087271 6.392235 8.726024 21 6 0 -0.210245 6.239622 10.090134 22 6 0 0.684017 5.626567 10.949544 23 6 0 1.911311 5.150391 10.459074 24 6 0 2.222160 5.300770 9.098638 25 6 0 1.317799 5.914572 8.248039 26 6 0 0.127152 9.639499 2.774791 27 6 0 1.230629 9.298651 1.990525 28 6 0 1.332200 9.779395 0.693830 29 6 0 0.371169 10.601518 0.125741 30 6 0 -0.731304 10.951960 0.898209 31 6 0 -0.830225 10.470569 2.193458 32 1 0 4.092519 12.109137 5.273525 33 1 0 0.305397 12.741148 3.672959 34 1 0 0.993572 7.906549 5.309378 35 1 0 -2.139912 8.936350 4.141735 36 1 0 -2.699357 7.275332 9.025298 37 1 0 -1.147886 6.613685 10.488811 38 1 0 0.444360 5.515975 12.001584 39 1 0 3.169491 4.933644 8.718385 40 1 0 1.556025 6.025507 7.195846 41 1 0 2.003621 8.660783 2.399675 42 1 0 0.485936 10.957990 -0.891233 43 1 0 -1.511974 11.596180 0.510358 44 1 0 -0.930646 10.929536 5.058086 45 1 0 0.038003 9.993153 6.210212 46 1 0 -0.408832 6.452299 3.695416 47 1 0 -2.181102 6.472770 3.650724 48 1 0 -1.255123 7.372546 2.439537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.794740 0.000000 3 F 8.710470 5.428210 0.000000 4 O 4.656809 4.237321 4.793977 0.000000 5 N 5.380721 3.662589 5.492840 2.941372 0.000000 6 N 6.089785 4.962790 5.778143 3.082070 1.357727 7 N 7.540211 4.906831 5.453819 4.676298 2.197632 8 N 2.567066 5.241559 7.468871 2.822432 4.514822 9 N 9.330984 12.653261 13.300080 9.074857 10.418107 10 C 7.303490 5.497236 5.712272 4.143242 2.080567 11 C 6.396309 3.645570 5.290561 4.002495 1.349103 12 C 3.970793 2.984849 5.826912 2.422046 1.446541 13 C 3.994335 2.870582 4.884723 1.410283 2.492263 14 C 2.847601 3.010501 5.886665 2.442755 3.840880 15 C 3.776906 3.872727 5.627019 2.920494 5.036445 16 C 1.742172 4.181803 7.185861 2.964824 4.301613 17 C 1.712256 6.225192 9.551255 5.010870 5.933479 18 C 2.547544 6.286965 8.835121 4.126185 5.447694 19 C 8.183957 11.546537 12.400865 8.053183 9.422600 20 C 3.980073 7.582031 9.564257 4.816072 6.221862 21 C 4.688320 8.686143 10.939486 6.167646 7.280326 22 C 6.063404 9.917810 11.757041 7.055849 8.215822 23 C 6.765955 10.188578 11.349526 6.843785 8.242404 24 C 6.303050 9.270849 10.030863 5.656100 7.324991 25 C 4.991268 7.942715 9.069515 4.509641 6.263787 26 C 5.214730 2.374129 3.629398 2.354311 2.898747 27 C 6.403501 3.625589 2.351432 2.644419 3.570065 28 C 7.564337 4.079761 1.348491 4.030142 4.534217 29 C 7.785160 3.621310 2.355283 4.943891 4.948711 30 C 6.844969 2.348910 3.612633 4.793923 4.482593 31 C 5.521059 1.359395 4.069245 3.680719 3.478575 32 H 8.181811 6.561338 6.182951 4.834757 3.122089 33 H 6.405701 3.000169 5.399733 4.535052 2.134641 34 H 4.152485 4.771293 5.739916 0.974385 3.363612 35 H 2.827958 2.281413 6.198873 3.360389 4.072898 36 H 2.443732 7.113258 10.626728 6.071444 6.832349 37 H 4.402382 8.700744 11.465208 6.684530 7.548234 38 H 6.755081 10.785566 12.813886 8.089802 9.093426 39 H 7.133307 9.712583 9.875454 5.822959 7.627780 40 H 4.943353 7.315139 8.043064 3.616344 5.695906 41 H 6.570336 4.514782 2.590613 2.249259 3.762904 42 H 8.818031 4.509289 2.598210 5.987772 5.907450 43 H 7.268132 2.560955 4.512139 5.762683 5.187780 44 H 3.820773 2.342418 6.275661 3.365544 2.062819 45 H 3.523347 3.909491 6.708171 2.643530 2.060469 46 H 4.272472 4.713060 5.547561 2.579801 5.193067 47 H 3.574409 4.449702 6.591779 3.915501 5.949442 48 H 4.664801 3.576646 4.880398 3.295229 5.201423 6 7 8 9 10 6 N 0.000000 7 N 2.277115 0.000000 8 N 4.737549 6.656943 0.000000 9 N 9.646333 11.883697 7.612404 0.000000 10 C 1.326375 1.359349 6.048423 10.648529 0.000000 11 C 2.214415 1.321658 5.784703 11.704026 2.082041 12 C 2.447295 3.603743 3.354584 10.014406 3.475042 13 C 3.241294 4.406815 2.988781 10.028710 4.242064 14 C 4.646603 5.857647 2.474153 10.031277 5.729866 15 C 5.707571 6.889093 3.141463 10.311386 6.734580 16 C 4.891358 6.480320 1.307713 8.874360 6.134281 17 C 6.299059 8.100073 2.311385 7.741794 7.592024 18 C 5.579593 7.582469 1.378981 6.842202 6.904079 19 C 8.726512 10.985139 6.479935 1.149894 9.791041 20 C 6.045566 8.220999 2.457957 5.378713 7.342084 21 C 7.071556 9.232631 3.740372 4.815482 8.333827 22 C 7.815651 10.037239 4.881664 3.495677 9.017408 23 C 7.669843 9.940233 5.089089 2.572872 8.817311 24 C 6.733548 9.007779 4.239457 3.495820 7.884135 25 C 5.861289 8.108554 2.855825 4.816868 7.100140 26 C 3.771588 4.185610 4.447094 11.384750 4.375653 27 C 4.069470 4.349042 5.227865 11.603736 4.448452 28 C 5.076922 4.786899 6.576235 12.932883 5.158608 29 C 5.751053 5.078052 7.236941 13.996073 5.752966 30 C 5.540810 4.928145 6.699330 13.824008 5.690662 31 C 4.615344 4.483305 5.365915 12.582088 5.037116 32 H 2.099794 2.148786 6.737728 10.567266 1.081377 33 H 3.241357 2.151825 6.177975 12.532031 3.144154 34 H 3.377533 5.263500 1.989819 8.203065 4.587712 35 H 5.109130 5.991406 3.325445 10.932904 6.087347 36 H 7.171165 8.962397 3.354968 7.698375 8.446575 37 H 7.484512 9.541123 4.089542 5.619942 8.744622 38 H 8.698312 10.887396 5.844093 3.480472 9.874265 39 H 6.913009 9.155879 4.875217 3.481053 7.974607 40 H 5.308607 7.507380 2.496123 5.632188 6.529057 41 H 3.915169 4.585888 4.989690 10.826279 4.372348 42 H 6.669757 5.760214 8.311733 15.009196 6.528545 43 H 6.337573 5.516896 7.450391 14.717462 6.427032 44 H 3.288444 3.933132 3.927398 10.819930 4.118417 45 H 2.593263 4.215456 2.746595 9.077813 3.805689 46 H 5.613796 7.009637 2.949632 9.575743 6.668716 47 H 6.657527 7.872333 3.440275 10.480551 7.730022 48 H 5.957112 6.818293 4.151703 11.272261 6.825388 11 12 13 14 15 11 C 0.000000 12 C 2.518727 0.000000 13 C 3.404888 1.550244 0.000000 14 C 4.738581 2.538935 1.562965 0.000000 15 C 5.860431 3.902875 2.548479 1.528376 0.000000 16 C 5.420430 2.922760 2.514746 1.500076 2.483457 17 C 7.125942 4.673707 4.786149 3.907497 4.704505 18 C 6.740707 4.319782 4.266842 3.663958 4.341344 19 C 10.728931 8.947495 8.956076 8.912688 9.223830 20 C 7.562465 5.317670 5.292099 4.924151 5.454582 21 C 8.601479 6.408973 6.565259 6.147078 6.737995 22 C 9.542431 7.491045 7.634801 7.344025 7.848611 23 C 9.571877 7.657478 7.658137 7.541188 7.903525 24 C 8.651304 6.773014 6.601962 6.587480 6.847144 25 C 7.606709 5.557358 5.335646 5.223899 5.544687 26 C 3.232663 2.513087 1.519650 2.535689 3.013921 27 C 3.765316 3.581683 2.533653 3.624531 3.676969 28 C 4.347131 4.718147 3.806034 4.772753 4.688617 29 C 4.500695 5.074927 4.348301 5.129100 5.148167 30 C 4.054093 4.383246 3.842999 4.426567 4.697199 31 C 3.396343 3.099408 2.554128 3.127354 3.663906 32 H 3.125915 4.463665 5.151976 6.647597 7.578366 33 H 1.081904 2.840821 3.645565 4.771515 5.888382 34 H 4.584415 2.648551 1.926261 2.486482 3.030782 35 H 4.754065 2.760874 2.165464 1.094012 2.150602 36 H 8.002451 5.611806 5.837244 4.943676 5.716343 37 H 8.824808 6.592751 6.871461 6.319771 7.014532 38 H 10.400226 8.375202 8.608668 8.278787 8.823163 39 H 8.914360 7.211872 6.931843 7.060501 7.193019 40 H 7.010955 5.025183 4.587727 4.591244 4.784414 41 H 4.187404 3.828217 2.731931 3.867522 3.809623 42 H 5.317783 6.121604 5.431774 6.180317 6.116938 43 H 4.618733 5.060153 4.690502 5.102232 5.420676 44 H 2.677253 1.092152 2.189465 2.731612 4.176763 45 H 3.300300 1.092430 2.173940 2.808790 4.202713 46 H 6.125532 4.193621 2.775269 2.165685 1.092550 47 H 6.786669 4.702614 3.504384 2.170049 1.092183 48 H 5.808013 4.236673 2.808312 2.170348 1.093093 16 17 18 19 20 16 C 0.000000 17 C 2.429446 0.000000 18 C 2.226889 1.375577 0.000000 19 C 7.733798 6.605312 5.692321 0.000000 20 C 3.590536 2.532619 1.463537 4.228834 0.000000 21 C 4.723095 3.010415 2.498956 3.713727 1.404493 22 C 5.977889 4.391657 3.769371 2.450378 2.426189 23 C 6.326863 5.207292 4.269335 1.422990 2.805844 24 C 5.538016 4.952165 3.761236 2.450111 2.426497 25 C 4.154146 3.776359 2.485225 3.714762 1.403863 26 C 3.855375 6.212088 5.755100 10.338330 6.779638 27 C 4.883717 7.238620 6.585324 10.620527 7.424384 28 C 6.135257 8.525498 7.936346 11.967875 8.805614 29 C 6.573513 8.957727 8.561505 12.991666 9.579329 30 C 5.853271 8.156840 7.946845 12.770717 9.095925 31 C 4.505801 6.788921 6.585361 11.509903 7.755580 32 H 6.975867 8.315710 7.529883 9.795670 7.787473 33 H 5.592172 7.360420 7.144733 11.521549 8.117250 34 H 2.479677 4.236355 3.232011 7.156224 3.845517 35 H 2.115359 4.248477 4.327408 9.800628 5.696365 36 H 3.488181 1.080437 2.219261 6.601297 2.938489 37 H 4.833428 2.705053 2.726162 4.579552 2.163809 38 H 6.867426 5.048377 4.643371 2.673700 3.409492 39 H 6.178973 5.896674 4.631636 2.673603 3.409931 40 H 3.771588 4.056443 2.687149 4.589736 2.152482 41 H 4.917920 7.167570 6.333612 9.886392 6.988663 42 H 7.638478 10.025041 9.640052 14.019066 10.653482 43 H 6.490482 8.698093 8.633678 13.646268 9.855750 44 H 3.182174 4.817802 4.770633 9.731783 5.922586 45 H 2.597085 3.884940 3.481540 8.004928 4.392989 46 H 2.768622 4.833352 4.180571 8.525133 5.055368 47 H 2.705905 4.548147 4.401592 9.385282 5.559737 48 H 3.437071 5.733954 5.396718 10.201144 6.502535 21 22 23 24 25 21 C 0.000000 22 C 1.383520 0.000000 23 C 2.413201 1.404832 0.000000 24 C 2.789462 2.428555 1.403577 0.000000 25 C 2.415344 2.789759 2.413484 1.384969 0.000000 26 C 8.073862 9.123613 9.076537 7.950136 6.726750 27 C 8.777098 9.697784 9.454508 8.215318 7.114498 28 C 10.158723 11.083582 10.822340 9.565088 8.485466 29 C 10.892810 11.916490 11.784083 10.584752 9.425248 30 C 10.342588 11.462648 11.491378 10.387778 9.142982 31 C 8.980132 10.120589 10.204936 9.150157 7.875853 32 H 8.727240 9.266002 8.948281 8.030168 7.410765 33 H 9.149638 10.183777 10.307760 9.405913 8.280004 34 H 5.204176 6.091438 5.912531 4.760042 3.564944 35 H 6.810243 8.079326 8.405633 7.537639 6.160247 36 H 2.898664 4.227099 5.275353 5.303357 4.312000 37 H 1.085374 2.131325 3.391283 3.874730 3.404324 38 H 2.146116 1.084645 2.159845 3.410862 3.874387 39 H 3.874259 3.411128 2.158702 1.084809 2.147605 40 H 3.397420 3.874249 3.397163 2.142335 1.084514 41 H 8.361004 9.167774 8.791206 7.497570 6.497337 42 H 11.972388 12.987197 12.829239 11.611034 10.471597 43 H 11.052571 12.224372 12.338721 11.284259 10.007997 44 H 6.916341 8.089369 8.405112 7.612440 6.354618 45 H 5.404111 6.476548 6.709281 5.927225 4.735551 46 H 6.401335 7.382312 7.268088 6.119064 4.898651 47 H 6.738296 7.886555 8.052960 7.102258 5.804240 48 H 7.804289 8.901063 8.903778 7.792777 6.518000 26 27 28 29 30 26 C 0.000000 27 C 1.396035 0.000000 28 C 2.408757 1.386668 0.000000 29 C 2.828867 2.431780 1.386432 0.000000 30 C 2.445621 2.788507 2.382170 1.391030 0.000000 31 C 1.394702 2.379431 2.720788 2.394984 1.385350 32 H 5.297822 5.183371 5.832724 6.528479 6.614509 33 H 3.233992 3.941754 4.324525 4.143078 3.460518 34 H 3.190287 3.606789 4.992545 5.875401 5.630998 35 H 2.739075 4.014911 4.965313 5.020610 4.070298 36 H 7.255844 8.308227 9.588385 9.984676 9.134572 37 H 8.383757 9.224275 10.588399 11.207300 10.534412 38 H 10.111270 10.730711 12.117355 12.919123 12.418416 39 H 8.168672 8.250853 9.552508 10.667189 10.610914 40 H 5.886284 6.157493 7.511190 8.504713 8.316372 41 H 2.149356 1.082495 2.147557 3.406189 3.870879 42 H 3.912400 3.407712 2.148877 1.083734 2.164211 43 H 3.412183 3.871874 3.379897 2.164143 1.083925 44 H 2.827820 4.091556 5.048765 5.111785 4.164711 45 H 3.454727 4.439645 5.670195 6.123879 5.452387 46 H 3.360517 3.700839 4.807315 5.528743 5.308042 47 H 4.015403 4.730938 5.658646 5.998846 5.453567 48 H 2.676221 3.176548 3.941403 4.292405 3.932212 31 32 33 34 35 31 C 0.000000 32 H 6.033666 0.000000 33 H 2.938382 4.159753 0.000000 34 H 4.428249 5.221733 5.150223 0.000000 35 H 2.804441 7.084541 4.547062 3.498943 0.000000 36 H 7.770278 9.141720 8.218955 5.276762 5.188559 37 H 9.153652 9.212006 9.279746 5.751858 6.831125 38 H 11.062183 10.101763 11.026714 7.127559 8.952913 39 H 9.446159 8.012911 9.727100 5.019374 8.071997 40 H 7.104691 6.865833 7.686002 2.722762 5.608971 41 H 3.368758 4.951127 4.599412 3.171031 4.503285 42 H 3.388978 7.234419 4.903478 6.929398 6.026015 43 H 2.136495 7.373007 3.823066 6.551468 4.544876 44 H 2.902900 5.164307 2.593900 3.592243 2.504958 45 H 4.137155 4.668391 3.749751 2.465467 3.184139 46 H 4.310446 7.399487 6.329317 2.585818 3.060449 47 H 4.464402 8.588390 6.743570 3.858162 2.512372 48 H 3.136693 7.685315 5.725247 3.684804 2.475038 36 37 38 39 40 36 H 0.000000 37 H 2.233094 0.000000 38 H 4.672962 2.455340 0.000000 39 H 6.326221 4.959505 4.306372 0.000000 40 H 4.797628 4.301245 4.958885 2.472562 0.000000 41 H 8.242351 8.919458 10.223393 7.428117 5.490744 42 H 11.047426 12.290149 13.994355 11.654997 9.532854 43 H 9.622048 11.159182 13.147030 11.561886 9.227175 44 H 5.676294 6.940212 8.911197 8.133857 5.899411 45 H 4.775395 5.579745 7.331455 6.457227 4.360972 46 H 5.859311 6.835383 8.402206 6.351450 4.036808 47 H 5.458822 6.917140 8.805985 7.528541 5.170498 48 H 6.742960 8.085678 9.887762 8.059118 5.686787 41 42 43 44 45 41 H 0.000000 42 H 4.290757 0.000000 43 H 4.954339 2.522576 0.000000 44 H 4.563366 6.115710 4.632945 0.000000 45 H 4.489884 7.180673 6.120495 1.772706 0.000000 46 H 3.517993 6.491472 6.149881 4.709014 4.365949 47 H 4.885123 6.918067 6.046400 4.838085 4.885539 48 H 3.504362 5.194297 4.650462 4.428799 4.770508 46 47 48 46 H 0.000000 47 H 1.772952 0.000000 48 H 1.772088 1.770312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395241 0.0704801 0.0647404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3299838516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.001390 0.000099 -0.000170 Rot= 1.000000 0.000002 0.000016 0.000048 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1279 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28898239 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000108088 -0.000060820 -0.000034132 2 9 -0.000100965 0.000295849 0.000026054 3 9 -0.000129857 0.000049439 0.000114204 4 8 0.000006115 -0.000042266 0.000003989 5 7 -0.001482111 0.000072877 0.000190575 6 7 0.000304328 0.000530988 -0.000253156 7 7 0.001575307 0.000344735 0.000178180 8 7 -0.000226944 0.000245391 -0.000129686 9 7 0.030608618 -0.020882982 0.029114708 10 6 0.001431980 -0.000030222 0.000053713 11 6 -0.001915503 -0.000362263 0.000258413 12 6 -0.000063287 -0.000226567 -0.000260033 13 6 0.000179459 0.000221359 0.000017333 14 6 -0.000127973 -0.000293738 -0.000164984 15 6 -0.000006850 0.000039704 -0.000052593 16 6 0.000246816 -0.000041888 0.000173085 17 6 0.000178429 -0.000055774 -0.000013526 18 6 -0.000258922 0.000014516 -0.000021325 19 6 -0.029647975 0.020560677 -0.028265746 20 6 0.000162391 -0.000084670 0.000150164 21 6 0.000046167 0.000047214 -0.000149000 22 6 0.000447699 -0.000168604 -0.000317084 23 6 -0.001133018 0.000488262 -0.001089452 24 6 -0.000279463 -0.000008199 0.000536123 25 6 -0.000107577 0.000064138 0.000091925 26 6 0.000402912 -0.000738239 0.000057466 27 6 -0.000008620 -0.000038737 -0.000100365 28 6 0.000157096 -0.000109309 0.000170932 29 6 -0.000227359 0.000124453 0.000059472 30 6 0.000095367 0.000048034 -0.000190777 31 6 -0.000305589 0.000318609 -0.000342141 32 1 0.000133078 0.000018587 -0.000012158 33 1 -0.000059035 -0.000223817 -0.000220858 34 1 0.000043535 0.000003306 0.000182126 35 1 0.000089146 0.000021577 0.000154673 36 1 -0.000000032 0.000005865 0.000022784 37 1 -0.000033264 -0.000019929 -0.000019774 38 1 -0.000009963 -0.000007447 0.000023888 39 1 0.000010233 -0.000019886 -0.000016329 40 1 -0.000016497 -0.000006106 -0.000028851 41 1 0.000032904 -0.000028879 0.000029261 42 1 -0.000027263 -0.000001739 0.000006305 43 1 0.000004602 0.000013035 -0.000016753 44 1 -0.000037031 -0.000131791 0.000095762 45 1 -0.000015956 0.000047951 0.000018370 46 1 -0.000009198 -0.000014683 0.000020202 47 1 -0.000027966 0.000026235 -0.000043228 48 1 -0.000006051 -0.000004246 -0.000007756 ------------------------------------------------------------------- Cartesian Forces: Max 0.030608618 RMS 0.005488848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121879 RMS 0.002931509 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 13 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00318095 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 -0.00008 0.00000 -0.00008 -0.00008 3.29215 R2 3.23569 -0.00001 0.00000 -0.00001 -0.00001 3.23568 R3 2.56888 0.00018 0.00000 0.00019 0.00019 2.56907 R4 2.54828 -0.00018 0.00000 -0.00019 -0.00019 2.54809 R5 2.66505 0.00010 0.00000 0.00010 0.00010 2.66515 R6 1.84132 0.00015 0.00000 0.00016 0.00016 1.84148 R7 2.56573 0.00104 0.00000 0.00110 0.00110 2.56683 R8 2.54944 -0.00011 0.00000 -0.00012 -0.00012 2.54932 R9 2.73357 0.00018 0.00000 0.00019 0.00019 2.73376 R10 2.50649 0.00033 0.00000 0.00035 0.00035 2.50684 R11 2.56880 0.00012 0.00000 0.00012 0.00012 2.56892 R12 2.49757 0.00221 0.00000 0.00234 0.00234 2.49992 R13 2.47122 -0.00032 0.00000 -0.00034 -0.00034 2.47088 R14 2.60590 0.00003 0.00000 0.00003 0.00003 2.60592 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04351 0.00013 0.00000 0.00014 0.00014 2.04364 R17 2.04450 0.00007 0.00000 0.00008 0.00008 2.04458 R18 2.92954 0.00007 0.00000 0.00007 0.00007 2.92961 R19 2.06387 -0.00005 0.00000 -0.00005 -0.00005 2.06382 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95357 0.00009 0.00000 0.00010 0.00010 2.95367 R22 2.87172 0.00015 0.00000 0.00016 0.00016 2.87188 R23 2.88821 0.00001 0.00000 0.00001 0.00001 2.88822 R24 2.83473 -0.00000 0.00000 -0.00000 -0.00000 2.83473 R25 2.06738 -0.00009 0.00000 -0.00010 -0.00010 2.06728 R26 2.06462 0.00000 0.00000 0.00001 0.00001 2.06463 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06565 0.00001 0.00000 0.00001 0.00001 2.06565 R29 2.59946 -0.00022 0.00000 -0.00023 -0.00023 2.59923 R30 2.04173 0.00002 0.00000 0.00002 0.00002 2.04175 R31 2.76568 0.00005 0.00000 0.00006 0.00006 2.76574 R32 2.68906 0.00129 0.00000 0.00137 0.00137 2.69043 R33 2.65411 -0.00023 0.00000 -0.00025 -0.00025 2.65386 R34 2.65292 -0.00024 0.00000 -0.00025 -0.00025 2.65266 R35 2.61447 0.00003 0.00000 0.00003 0.00003 2.61450 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65475 -0.00045 0.00000 -0.00048 -0.00048 2.65427 R38 2.04968 0.00003 0.00000 0.00003 0.00003 2.04971 R39 2.65238 -0.00051 0.00000 -0.00054 -0.00054 2.65184 R40 2.61721 -0.00003 0.00000 -0.00003 -0.00003 2.61718 R41 2.04999 0.00002 0.00000 0.00002 0.00002 2.05001 R42 2.04943 0.00002 0.00000 0.00002 0.00002 2.04946 R43 2.63812 -0.00009 0.00000 -0.00010 -0.00010 2.63803 R44 2.63561 0.00087 0.00000 0.00093 0.00093 2.63653 R45 2.62042 -0.00016 0.00000 -0.00017 -0.00017 2.62025 R46 2.04562 0.00005 0.00000 0.00006 0.00006 2.04567 R47 2.61998 0.00017 0.00000 0.00018 0.00018 2.62016 R48 2.62867 -0.00022 0.00000 -0.00023 -0.00023 2.62843 R49 2.04796 -0.00001 0.00000 -0.00001 -0.00001 2.04795 R50 2.61793 0.00006 0.00000 0.00006 0.00006 2.61800 R51 2.04832 0.00001 0.00000 0.00001 0.00001 2.04833 A1 1.55994 0.00003 0.00000 0.00003 0.00003 1.55997 A2 1.85559 0.00005 0.00000 0.00005 0.00005 1.85563 A3 1.91614 -0.00053 0.00000 -0.00056 -0.00056 1.91558 A4 2.12086 0.00039 0.00000 0.00041 0.00041 2.12127 A5 2.24331 0.00013 0.00000 0.00014 0.00014 2.24345 A6 1.77378 0.00108 0.00000 0.00115 0.00115 1.77493 A7 1.77831 0.00041 0.00000 0.00044 0.00044 1.77874 A8 1.95365 0.00007 0.00000 0.00007 0.00007 1.95373 A9 2.02377 -0.00079 0.00000 -0.00084 -0.00084 2.02294 A10 2.11308 0.00042 0.00000 0.00045 0.00045 2.11353 A11 2.14630 0.00037 0.00000 0.00039 0.00039 2.14668 A12 1.93274 -0.00018 0.00000 -0.00019 -0.00019 1.93255 A13 2.13706 -0.00003 0.00000 -0.00003 -0.00003 2.13703 A14 2.21306 0.00021 0.00000 0.00023 0.00023 2.21328 A15 1.96333 0.00002 0.00000 0.00002 0.00002 1.96335 A16 1.88281 -0.00001 0.00000 -0.00001 -0.00001 1.88280 A17 1.87931 0.00005 0.00000 0.00006 0.00006 1.87936 A18 1.93232 -0.00003 0.00000 -0.00003 -0.00003 1.93229 A19 1.91074 0.00001 0.00000 0.00001 0.00001 1.91075 A20 1.89330 -0.00004 0.00000 -0.00005 -0.00005 1.89326 A21 1.91467 0.00001 0.00000 0.00001 0.00001 1.91468 A22 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A23 1.86540 -0.00003 0.00000 -0.00004 -0.00004 1.86536 A24 1.90730 -0.00003 0.00000 -0.00003 -0.00003 1.90727 A25 1.91795 0.00007 0.00000 0.00008 0.00008 1.91803 A26 1.93172 -0.00002 0.00000 -0.00002 -0.00002 1.93170 A27 1.93817 0.00001 0.00000 0.00001 0.00001 1.93818 A28 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A29 1.88272 -0.00003 0.00000 -0.00003 -0.00003 1.88269 A30 1.92291 0.00002 0.00000 0.00002 0.00002 1.92293 A31 1.90353 0.00001 0.00000 0.00001 0.00001 1.90354 A32 1.88925 -0.00000 0.00000 -0.00000 -0.00000 1.88925 A33 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A34 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A35 1.93162 0.00000 0.00000 0.00000 0.00000 1.93162 A36 1.89349 0.00001 0.00000 0.00001 0.00001 1.89350 A37 1.89099 0.00001 0.00000 0.00001 0.00001 1.89099 A38 1.88868 -0.00002 0.00000 -0.00002 -0.00002 1.88865 A39 1.98757 -0.00004 0.00000 -0.00004 -0.00004 1.98753 A40 2.14146 0.00005 0.00000 0.00005 0.00005 2.14150 A41 2.15416 -0.00001 0.00000 -0.00001 -0.00001 2.15415 A42 1.93227 -0.00007 0.00000 -0.00007 -0.00007 1.93220 A43 2.10149 0.00004 0.00000 0.00004 0.00004 2.10153 A44 2.24929 0.00003 0.00000 0.00003 0.00003 2.24932 A45 1.99130 0.00001 0.00000 0.00001 0.00001 1.99131 A46 2.08864 -0.00002 0.00000 -0.00002 -0.00002 2.08862 A47 2.20322 0.00001 0.00000 0.00001 0.00001 2.20322 A48 2.11551 0.00006 0.00000 0.00007 0.00007 2.11558 A49 2.09692 0.00002 0.00000 0.00002 0.00002 2.09694 A50 2.07076 -0.00008 0.00000 -0.00009 -0.00009 2.07067 A51 2.11127 -0.00004 0.00000 -0.00005 -0.00005 2.11123 A52 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A53 2.07480 0.00004 0.00000 0.00005 0.00005 2.07484 A54 2.09209 0.00009 0.00000 0.00010 0.00010 2.09219 A55 2.10002 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09106 -0.00004 0.00000 -0.00004 -0.00004 2.09101 A57 2.09637 0.00004 0.00000 0.00005 0.00005 2.09642 A58 2.09753 0.00001 0.00000 0.00001 0.00001 2.09754 A59 2.08928 -0.00005 0.00000 -0.00006 -0.00006 2.08922 A60 2.09227 0.00011 0.00000 0.00012 0.00012 2.09238 A61 2.09081 -0.00005 0.00000 -0.00005 -0.00005 2.09076 A62 2.10010 -0.00006 0.00000 -0.00006 -0.00006 2.10004 A63 2.11069 -0.00002 0.00000 -0.00003 -0.00003 2.11066 A64 2.08067 -0.00001 0.00000 -0.00001 -0.00001 2.08066 A65 2.09181 0.00003 0.00000 0.00003 0.00003 2.09184 A66 2.10522 -0.00030 0.00000 -0.00032 -0.00032 2.10490 A67 2.13564 0.00040 0.00000 0.00043 0.00043 2.13607 A68 2.04195 -0.00010 0.00000 -0.00011 -0.00011 2.04184 A69 2.09276 -0.00001 0.00000 -0.00001 -0.00001 2.09275 A70 2.08975 -0.00000 0.00000 -0.00001 -0.00001 2.08974 A71 2.10068 0.00002 0.00000 0.00002 0.00002 2.10069 A72 2.06927 -0.00009 0.00000 -0.00010 -0.00010 2.06917 A73 2.07509 -0.00005 0.00000 -0.00005 -0.00005 2.07504 A74 2.13882 0.00014 0.00000 0.00015 0.00015 2.13897 A75 2.06147 0.00007 0.00000 0.00008 0.00008 2.06155 A76 2.10151 -0.00002 0.00000 -0.00002 -0.00002 2.10149 A77 2.12020 -0.00006 0.00000 -0.00006 -0.00006 2.12013 A78 2.08088 -0.00004 0.00000 -0.00004 -0.00004 2.08084 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08248 0.00004 0.00000 0.00004 0.00004 2.08252 A81 2.07845 0.00025 0.00000 0.00027 0.00027 2.07871 A82 2.05408 -0.00019 0.00000 -0.00020 -0.00020 2.05387 A83 2.15047 -0.00007 0.00000 -0.00007 -0.00007 2.15040 A84 3.14147 0.00004 0.00000 0.00004 0.00004 3.14151 A85 3.13428 0.00052 0.00000 0.00056 0.00056 3.13484 D1 0.00017 -0.00002 0.00000 -0.00002 -0.00002 0.00015 D2 3.14139 -0.00007 0.00000 -0.00008 -0.00008 3.14132 D3 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D4 -3.12019 0.00001 0.00000 0.00001 0.00001 -3.12018 D5 1.25058 -0.00010 0.00000 -0.00010 -0.00010 1.25047 D6 -0.85214 -0.00007 0.00000 -0.00007 -0.00007 -0.85221 D7 -2.95395 -0.00003 0.00000 -0.00003 -0.00003 -2.95398 D8 0.00800 -0.00011 0.00000 -0.00012 -0.00012 0.00788 D9 3.07474 -0.00026 0.00000 -0.00028 -0.00028 3.07446 D10 -0.00947 0.00010 0.00000 0.00011 0.00011 -0.00937 D11 -3.12519 -0.00018 0.00000 -0.00019 -0.00019 -3.12538 D12 -3.06947 0.00025 0.00000 0.00027 0.00027 -3.06920 D13 0.09800 -0.00003 0.00000 -0.00003 -0.00003 0.09796 D14 -1.43650 0.00010 0.00000 0.00011 0.00011 -1.43639 D15 2.71045 0.00013 0.00000 0.00014 0.00014 2.71060 D16 0.67030 0.00016 0.00000 0.00017 0.00017 0.67047 D17 1.61501 -0.00010 0.00000 -0.00011 -0.00011 1.61490 D18 -0.52122 -0.00007 0.00000 -0.00008 -0.00008 -0.52130 D19 -2.56138 -0.00004 0.00000 -0.00005 -0.00005 -2.56143 D20 -0.00436 0.00010 0.00000 0.00011 0.00011 -0.00425 D21 3.12909 0.00005 0.00000 0.00006 0.00006 3.12914 D22 -0.00101 -0.00005 0.00000 -0.00005 -0.00005 -0.00106 D23 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D24 0.00621 -0.00003 0.00000 -0.00003 -0.00003 0.00618 D25 3.12053 0.00027 0.00000 0.00028 0.00028 3.12081 D26 -0.00519 0.00004 0.00000 0.00004 0.00004 -0.00515 D27 3.13678 0.00009 0.00000 0.00010 0.00010 3.13687 D28 0.00915 -0.00004 0.00000 -0.00005 -0.00005 0.00910 D29 -3.14080 -0.00004 0.00000 -0.00004 -0.00004 -3.14084 D30 1.11916 0.00013 0.00000 0.00014 0.00014 1.11930 D31 -3.04969 0.00012 0.00000 0.00013 0.00013 -3.04957 D32 -0.92687 0.00013 0.00000 0.00013 0.00013 -0.92673 D33 -3.05599 0.00011 0.00000 0.00012 0.00012 -3.05587 D34 -0.94166 0.00010 0.00000 0.00010 0.00010 -0.94156 D35 1.18117 0.00011 0.00000 0.00011 0.00011 1.18128 D36 -0.96948 0.00004 0.00000 0.00005 0.00005 -0.96944 D37 1.14485 0.00003 0.00000 0.00003 0.00003 1.14488 D38 -3.01551 0.00004 0.00000 0.00004 0.00004 -3.01547 D39 -1.00277 -0.00007 0.00000 -0.00008 -0.00008 -1.00285 D40 1.13479 -0.00004 0.00000 -0.00005 -0.00005 1.13474 D41 -3.08775 -0.00007 0.00000 -0.00007 -0.00007 -3.08782 D42 -3.10990 -0.00006 0.00000 -0.00007 -0.00007 -3.10996 D43 -0.97233 -0.00003 0.00000 -0.00004 -0.00004 -0.97237 D44 1.08831 -0.00006 0.00000 -0.00006 -0.00006 1.08825 D45 1.05880 -0.00013 0.00000 -0.00013 -0.00013 1.05867 D46 -3.08682 -0.00010 0.00000 -0.00010 -0.00010 -3.08692 D47 -1.02618 -0.00012 0.00000 -0.00013 -0.00013 -1.02630 D48 -0.01435 0.00009 0.00000 0.00009 0.00009 -0.01425 D49 -3.12585 0.00018 0.00000 0.00019 0.00019 -3.12566 D50 2.06218 0.00011 0.00000 0.00012 0.00012 2.06230 D51 -1.04932 0.00021 0.00000 0.00022 0.00022 -1.04910 D52 -2.11283 0.00012 0.00000 0.00012 0.00012 -2.11270 D53 1.05886 0.00021 0.00000 0.00022 0.00022 1.05908 D54 1.01647 0.00003 0.00000 0.00003 0.00003 1.01650 D55 3.11275 0.00004 0.00000 0.00005 0.00005 3.11279 D56 -1.07634 0.00002 0.00000 0.00002 0.00002 -1.07631 D57 -1.12289 0.00002 0.00000 0.00002 0.00002 -1.12288 D58 0.97339 0.00003 0.00000 0.00003 0.00003 0.97342 D59 3.06749 0.00000 0.00000 0.00000 0.00000 3.06749 D60 3.08896 0.00000 0.00000 0.00000 0.00000 3.08896 D61 -1.09795 0.00002 0.00000 0.00002 0.00002 -1.09793 D62 0.99616 -0.00001 0.00000 -0.00001 -0.00001 0.99615 D63 2.26500 0.00002 0.00000 0.00002 0.00002 2.26502 D64 -0.87701 -0.00003 0.00000 -0.00004 -0.00004 -0.87704 D65 -1.87169 0.00004 0.00000 0.00004 0.00004 -1.87165 D66 1.26949 -0.00001 0.00000 -0.00001 -0.00001 1.26948 D67 0.20836 0.00006 0.00000 0.00006 0.00006 0.20843 D68 -2.93364 0.00001 0.00000 0.00001 0.00001 -2.93363 D69 -0.00890 0.00003 0.00000 0.00003 0.00003 -0.00887 D70 -3.14149 0.00003 0.00000 0.00003 0.00003 -3.14146 D71 3.11438 0.00001 0.00000 0.00001 0.00001 3.11439 D72 -0.01822 0.00001 0.00000 0.00001 0.00001 -0.01821 D73 3.00669 0.00002 0.00000 0.00002 0.00002 3.00671 D74 -0.13515 -0.00000 0.00000 -0.00000 -0.00000 -0.13515 D75 -0.14436 0.00002 0.00000 0.00002 0.00002 -0.14434 D76 2.99699 0.00000 0.00000 0.00000 0.00000 2.99699 D77 3.13627 -0.00001 0.00000 -0.00001 -0.00001 3.13626 D78 -0.01679 0.00001 0.00000 0.00001 0.00001 -0.01678 D79 -0.00508 0.00001 0.00000 0.00001 0.00001 -0.00507 D80 3.12504 0.00003 0.00000 0.00003 0.00003 3.12507 D81 -3.13787 0.00001 0.00000 0.00001 0.00001 -3.13786 D82 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D83 0.00349 -0.00001 0.00000 -0.00001 -0.00001 0.00348 D84 3.13910 -0.00002 0.00000 -0.00002 -0.00002 3.13908 D85 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D86 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D87 -3.12713 -0.00001 0.00000 -0.00001 -0.00001 -3.12715 D88 0.00921 -0.00002 0.00000 -0.00002 -0.00002 0.00920 D89 3.14035 -0.00002 0.00000 -0.00002 -0.00002 3.14033 D90 0.00047 -0.00002 0.00000 -0.00002 -0.00002 0.00045 D91 0.00398 -0.00002 0.00000 -0.00002 -0.00002 0.00396 D92 -3.13590 -0.00001 0.00000 -0.00001 -0.00001 -3.13592 D93 3.14127 0.00002 0.00000 0.00003 0.00003 3.14129 D94 0.00165 0.00002 0.00000 0.00002 0.00002 0.00167 D95 -0.00204 0.00002 0.00000 0.00002 0.00002 -0.00202 D96 3.14153 0.00002 0.00000 0.00002 0.00002 3.14155 D97 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 D98 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00405 0.00001 0.00000 0.00001 0.00001 0.00406 D101 -3.11802 0.00006 0.00000 0.00006 0.00006 -3.11796 D102 0.02205 0.00004 0.00000 0.00005 0.00005 0.02209 D103 -0.00496 -0.00002 0.00000 -0.00002 -0.00002 -0.00498 D104 3.13511 -0.00003 0.00000 -0.00004 -0.00004 3.13507 D105 -0.00199 0.00006 0.00000 0.00007 0.00007 -0.00192 D106 3.11792 -0.00007 0.00000 -0.00007 -0.00007 3.11784 D107 -3.11452 0.00016 0.00000 0.00016 0.00016 -3.11435 D108 0.00539 0.00002 0.00000 0.00003 0.00003 0.00541 D109 -3.14104 -0.00001 0.00000 -0.00001 -0.00001 -3.14105 D110 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D111 0.00209 0.00000 0.00000 0.00001 0.00001 0.00209 D112 -3.13866 0.00001 0.00000 0.00001 0.00001 -3.13865 D113 -3.13867 0.00003 0.00000 0.00003 0.00003 -3.13864 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D115 0.00208 0.00002 0.00000 0.00003 0.00003 0.00210 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00176 -0.00002 0.00000 -0.00002 -0.00002 -0.00179 D118 3.13548 -0.00005 0.00000 -0.00006 -0.00006 3.13542 D119 -3.14058 0.00001 0.00000 0.00001 0.00001 -3.14057 D120 -0.00333 -0.00003 0.00000 -0.00003 -0.00003 -0.00336 D121 3.11815 -0.00013 0.00000 -0.00013 -0.00013 3.11802 D122 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D123 -0.01918 -0.00010 0.00000 -0.00010 -0.00010 -0.01928 D124 -3.13937 0.00003 0.00000 0.00003 0.00003 -3.13934 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002932 0.000001 NO Maximum Displacement 0.031993 0.000006 NO RMS Displacement 0.003181 0.000004 NO Predicted change in Energy=-2.071341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899199 8.120149 6.740532 2 9 0 -1.906879 10.856548 2.927973 3 9 0 2.409603 9.431720 -0.039026 4 8 0 1.154203 8.356836 4.460212 5 7 0 1.104460 11.252418 4.976093 6 7 0 2.324386 11.004844 5.519686 7 7 0 2.388248 12.860631 4.202310 8 7 0 -0.473169 7.312231 6.516057 9 7 0 3.602183 4.004962 12.066680 10 6 0 3.047067 12.000322 5.023181 11 6 0 1.167597 12.350708 4.195268 12 6 0 -0.011232 10.354412 5.180038 13 6 0 0.013736 9.147183 4.207748 14 6 0 -1.287299 8.302611 4.400168 15 6 0 -1.284056 7.074430 3.490489 16 6 0 -1.430556 7.884358 5.833614 17 6 0 -2.151428 7.401161 8.102772 18 6 0 -0.858398 7.034266 7.810647 19 6 0 2.835392 4.520136 11.338371 20 6 0 0.086485 6.392458 8.725692 21 6 0 -0.210918 6.239661 10.089672 22 6 0 0.683471 5.626515 10.948909 23 6 0 1.910554 5.150526 10.458460 24 6 0 2.221241 5.301058 9.098299 25 6 0 1.316913 5.914910 8.247727 26 6 0 0.126738 9.639732 2.774495 27 6 0 1.230368 9.298498 1.990702 28 6 0 1.332458 9.778924 0.694026 29 6 0 0.371828 10.601194 0.125233 30 6 0 -0.730830 10.952190 0.896963 31 6 0 -0.830507 10.471201 2.192341 32 1 0 4.093460 12.109793 5.273404 33 1 0 0.304729 12.741590 3.672512 34 1 0 0.993069 7.906973 5.309476 35 1 0 -2.140431 8.936637 4.141471 36 1 0 -2.700102 7.275461 9.025009 37 1 0 -1.148567 6.613617 10.488453 38 1 0 0.443869 5.515774 12.000961 39 1 0 3.168584 4.933993 8.717982 40 1 0 1.555146 6.025944 7.195531 41 1 0 2.003110 8.660545 2.400268 42 1 0 0.487162 10.957343 -0.891784 43 1 0 -1.511094 11.596555 0.508522 44 1 0 -0.931397 10.929822 5.057830 45 1 0 0.037254 9.993636 6.210035 46 1 0 -0.409373 6.452595 3.695239 47 1 0 -2.181648 6.473085 3.650419 48 1 0 -1.255591 7.372848 2.439301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796685 0.000000 3 F 8.710110 5.428190 0.000000 4 O 4.656818 4.238696 4.793178 0.000000 5 N 5.380859 3.663288 5.492701 2.941599 0.000000 6 N 6.090795 4.964129 5.777652 3.082817 1.358309 7 N 7.541342 4.907994 5.454065 4.676917 2.198454 8 N 2.566855 5.243286 7.468047 2.822417 4.515028 9 N 9.357916 12.681087 13.319913 9.098889 10.442254 10 C 7.305007 5.499064 5.712270 4.144257 2.082138 11 C 6.396470 3.645676 5.290776 4.002672 1.349042 12 C 3.970822 2.986204 5.826700 2.422127 1.446644 13 C 3.994370 2.872023 4.884284 1.410337 2.492398 14 C 2.847599 3.012280 5.886291 2.442842 3.841037 15 C 3.776903 3.874112 5.626492 2.920622 5.036627 16 C 1.742129 4.183724 7.185336 2.964868 4.301799 17 C 1.712250 6.227202 9.550657 5.010863 5.933726 18 C 2.547382 6.288852 8.834308 4.126157 5.447964 19 C 8.184483 11.548769 12.399602 8.053306 9.423287 20 C 3.979961 7.583875 9.563173 4.815924 6.222136 21 C 4.688265 8.688030 10.938323 6.167399 7.280566 22 C 6.063346 9.919605 11.755588 7.055454 8.215993 23 C 6.765750 10.190178 11.347903 6.843353 8.242525 24 C 6.302797 9.272420 10.029385 5.655811 7.325194 25 C 4.991024 7.944331 9.068197 4.509406 6.264001 26 C 5.214871 2.374825 3.629138 2.354390 2.898920 27 C 6.403337 3.626061 2.351200 2.644051 3.570185 28 C 7.564304 4.079841 1.348391 4.029673 4.534233 29 C 7.785717 3.621197 2.355245 4.943814 4.948908 30 C 6.846136 2.348880 3.612510 4.794367 4.483049 31 C 5.522045 1.359494 4.069132 3.681420 3.479034 32 H 8.183337 6.563211 6.182990 4.835825 3.123716 33 H 6.405906 2.999822 5.400116 4.535212 2.134603 34 H 4.152484 4.772971 5.739155 0.974469 3.363861 35 H 2.827986 2.283239 6.198748 3.360413 4.072930 36 H 2.443762 7.115282 10.626160 6.071442 6.832613 37 H 4.402416 8.702779 11.464297 6.684404 7.548558 38 H 6.755071 10.787446 12.812495 8.089444 9.093637 39 H 7.133014 9.713968 9.873742 5.822559 7.627898 40 H 4.943067 7.316585 8.041656 3.616046 5.696056 41 H 6.569822 4.515409 2.590387 2.248611 3.763011 42 H 8.818694 4.509117 2.598173 5.987607 5.907632 43 H 7.269813 2.560859 4.512005 5.763284 5.188328 44 H 3.820733 2.343763 6.275710 3.365581 2.062878 45 H 3.523371 3.911036 6.707798 2.643590 2.060600 46 H 4.272445 4.714448 5.546760 2.579939 5.193321 47 H 3.574423 4.451087 6.591291 3.915633 5.949617 48 H 4.664815 3.577589 4.880031 3.295363 5.201560 6 7 8 9 10 6 N 0.000000 7 N 2.276731 0.000000 8 N 4.738614 6.657768 0.000000 9 N 9.669242 11.905664 7.639106 0.000000 10 C 1.326560 1.359413 6.049706 10.669808 0.000000 11 C 2.214406 1.322898 5.784844 11.727652 2.083416 12 C 2.448170 3.604801 3.354578 10.039827 3.476610 13 C 3.242096 4.407724 2.988715 10.053965 4.243399 14 C 4.647543 5.858698 2.473994 10.057446 5.731313 15 C 5.708472 6.890038 3.141361 10.336732 6.735888 16 C 4.892399 6.481335 1.307534 8.901083 6.135721 17 C 6.300141 8.101115 2.311304 7.768576 7.593452 18 C 5.580690 7.583359 1.378996 6.869300 6.905384 19 C 8.727524 10.985771 6.480516 1.176353 9.791814 20 C 6.046551 8.221701 2.457984 5.405781 7.343145 21 C 7.072447 9.233306 3.740309 4.841712 8.334807 22 C 7.816360 10.037694 4.881561 3.521041 9.018107 23 C 7.670449 9.940489 5.088973 2.600057 8.817802 24 C 6.734262 9.008093 4.239415 3.521101 7.884713 25 C 5.862136 8.109019 2.855798 4.843012 7.100941 26 C 3.772170 4.186559 4.447071 11.409385 4.376906 27 C 4.069671 4.349792 5.227440 11.626365 4.449290 28 C 5.076790 4.787450 6.575782 12.954827 5.159078 29 C 5.751134 5.078737 7.236983 14.019402 5.753639 30 C 5.541361 4.929109 6.699992 13.849244 5.691816 31 C 4.616205 4.484388 5.366685 12.608076 5.038596 32 H 2.100283 2.149128 6.739056 10.586701 1.081449 33 H 3.241505 2.153116 6.178091 12.556430 3.145506 34 H 3.378372 5.264131 1.989827 8.227574 4.588723 35 H 5.109946 5.992526 3.325224 10.959379 6.088819 36 H 7.172243 8.963473 3.354910 7.724424 8.448011 37 H 7.485515 9.542004 4.089518 5.644954 8.745807 38 H 8.699032 10.887905 5.844005 3.501688 9.874989 39 H 6.913537 9.155971 4.875126 3.502126 7.974918 40 H 5.309391 7.507755 2.496054 5.657103 6.529788 41 H 3.915319 4.586547 4.988951 10.847627 4.373058 42 H 6.669677 5.760766 8.311749 15.031991 6.528992 43 H 6.338201 5.517865 7.451388 14.743436 6.428220 44 H 3.289234 3.934460 3.927259 10.845783 4.120115 45 H 2.594243 4.216372 2.746655 9.103473 3.807150 46 H 5.614714 7.010473 2.949586 9.600235 6.669909 47 H 6.658479 7.873327 3.440195 10.506083 7.731383 48 H 5.957886 6.819202 4.151602 11.297215 6.826626 11 12 13 14 15 11 C 0.000000 12 C 2.518850 0.000000 13 C 3.405014 1.550282 0.000000 14 C 4.738732 2.538983 1.563017 0.000000 15 C 5.860582 3.902940 2.548535 1.528383 0.000000 16 C 5.420595 2.922808 2.514786 1.500075 2.483482 17 C 7.126186 4.673810 4.786203 3.907506 4.704492 18 C 6.740932 4.319857 4.266839 3.663881 4.341263 19 C 10.729554 8.948023 8.956400 8.913045 9.224074 20 C 7.562690 5.317734 5.292034 4.924036 5.454432 21 C 8.601697 6.409022 6.565150 6.146936 6.737781 22 C 9.542579 7.491028 7.634586 7.343802 7.848290 23 C 9.571947 7.657378 7.657845 7.540876 7.903137 24 C 8.651441 6.772968 6.601761 6.587230 6.846860 25 C 7.606852 5.557325 5.335474 5.223671 5.544443 26 C 3.232858 2.513253 1.519733 2.535785 3.013928 27 C 3.765639 3.581674 2.533452 3.624357 3.676706 28 C 4.347407 4.718156 3.805833 4.772642 4.688351 29 C 4.501026 5.075302 4.348483 5.129450 5.148297 30 C 4.054466 4.384049 3.843660 4.427456 4.697813 31 C 3.396569 3.100191 2.554924 3.128249 3.664553 32 H 3.127474 4.465263 5.153331 6.649041 7.579666 33 H 1.081945 2.840966 3.645671 4.771643 5.888469 34 H 4.584615 2.648648 1.926401 2.486654 3.031030 35 H 4.754137 2.760833 2.165447 1.093960 2.150574 36 H 8.002726 5.611930 5.837317 4.943704 5.716338 37 H 8.825135 6.592902 6.871475 6.319744 7.014429 38 H 10.400430 8.375233 8.608502 8.278614 8.822883 39 H 8.914401 7.211742 6.931540 7.060169 7.192646 40 H 7.011021 5.025076 4.587475 4.590943 4.784113 41 H 4.187768 3.828039 2.731558 3.867106 3.809174 42 H 5.318134 6.122005 5.431946 6.180701 6.117069 43 H 4.619115 5.061182 4.691354 5.103436 5.421557 44 H 2.677443 1.092124 2.189456 2.731561 4.176718 45 H 3.300416 1.092430 2.173980 2.808848 4.202803 46 H 6.125732 4.193724 2.775336 2.165695 1.092553 47 H 6.786807 4.702674 3.504444 2.170057 1.092184 48 H 5.808127 4.236720 2.808356 2.170360 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.429447 0.000000 18 C 2.226809 1.375454 0.000000 19 C 7.734252 6.605890 5.692958 0.000000 20 C 3.590445 2.532542 1.463568 4.229441 0.000000 21 C 4.722984 3.010388 2.498916 3.714299 1.404363 22 C 5.977726 4.391642 3.769325 2.450821 2.426057 23 C 6.326615 5.207142 4.269249 1.423714 2.805727 24 C 5.537800 4.951943 3.761148 2.450499 2.426350 25 C 4.153944 3.776155 2.485151 3.715274 1.403730 26 C 3.855478 6.212228 5.755152 10.338620 6.779614 27 C 4.883470 7.238358 6.584941 10.620158 7.423855 28 C 6.135062 8.525299 7.935949 11.967278 8.805014 29 C 6.573842 8.958133 8.561660 12.991647 9.579289 30 C 5.854206 8.157915 7.947668 12.771541 9.096601 31 C 4.506738 6.789932 6.586248 11.511033 7.756398 32 H 6.977312 8.317160 7.531233 9.796400 7.788585 33 H 5.592341 7.360713 7.144968 11.522238 8.117496 34 H 2.479756 4.236297 3.231935 7.156284 3.845281 35 H 2.115316 4.248495 4.327295 9.801004 5.696235 36 H 3.488195 1.080447 2.219172 6.601905 2.938427 37 H 4.833408 2.705075 2.726131 4.580061 2.163699 38 H 6.867301 5.048379 4.643323 2.673893 3.409352 39 H 6.178698 5.896433 4.631521 2.673712 3.409767 40 H 3.771331 4.056229 2.687057 4.590165 2.152369 41 H 4.917356 7.166923 6.332868 9.885615 6.987751 42 H 7.638839 10.025498 9.640195 14.018863 10.653383 43 H 6.491802 8.699654 8.634901 13.647464 9.856813 44 H 3.182114 4.817841 4.770607 9.732316 5.922582 45 H 2.597154 3.885062 3.481669 8.005536 4.393113 46 H 2.768648 4.833309 4.180497 8.525279 5.055191 47 H 2.705951 4.548151 4.401524 9.385590 5.559616 48 H 3.437095 5.733954 5.396644 10.201351 6.502388 21 22 23 24 25 21 C 0.000000 22 C 1.383534 0.000000 23 C 2.413060 1.404578 0.000000 24 C 2.789121 2.428049 1.403291 0.000000 25 C 2.415056 2.789410 2.413304 1.384953 0.000000 26 C 8.073804 9.123427 9.076249 7.949939 6.726595 27 C 8.776509 9.697011 9.453637 8.214577 7.113825 28 C 10.158079 11.082703 10.821296 9.564153 8.484647 29 C 10.892778 11.916229 11.783592 10.584313 9.424932 30 C 10.343313 11.463187 11.491668 10.388066 9.143367 31 C 8.980962 10.121294 10.205476 9.150727 7.876478 32 H 8.728262 9.266729 8.948814 8.030808 7.411638 33 H 9.149914 10.183992 10.307862 9.406046 8.280137 34 H 5.203825 6.090940 5.912006 4.759661 3.564619 35 H 6.810125 8.079142 8.405324 7.537358 6.159984 36 H 2.898694 4.227171 5.275251 5.303137 4.311807 37 H 1.085383 2.131373 3.391129 3.874397 3.404063 38 H 2.146108 1.084659 2.159602 3.410367 3.874053 39 H 3.873930 3.410632 2.158423 1.084820 2.147562 40 H 3.397162 3.873914 3.396966 2.142351 1.084527 41 H 8.359996 9.166573 8.789953 7.496489 6.496318 42 H 11.972310 12.986850 12.828609 11.610441 10.471164 43 H 11.053742 12.225349 12.339377 11.284851 10.008696 44 H 6.916368 8.089356 8.404984 7.612326 6.354501 45 H 5.404212 6.476594 6.709253 5.927238 4.735580 46 H 6.401055 7.381900 7.267641 6.118760 4.898399 47 H 6.738119 7.886288 8.052621 7.102005 5.804027 48 H 7.804078 8.900734 8.903376 7.792492 6.517758 26 27 28 29 30 26 C 0.000000 27 C 1.395984 0.000000 28 C 2.408628 1.386579 0.000000 29 C 2.828969 2.431889 1.386529 0.000000 30 C 2.446036 2.788774 2.382204 1.390907 0.000000 31 C 1.395192 2.379726 2.720774 2.394878 1.385384 32 H 5.299117 5.184285 5.833249 6.529172 6.615668 33 H 3.234136 3.942103 4.324927 4.143548 3.460926 34 H 3.190473 3.606510 4.992170 5.875470 5.631647 35 H 2.739164 4.014852 4.965409 5.021191 4.071395 36 H 7.256014 8.307993 9.588230 9.985153 9.135726 37 H 8.383850 9.223866 10.587987 11.207529 10.535388 38 H 10.111146 10.729998 12.116551 12.918963 12.419070 39 H 8.168344 8.249962 9.551365 10.666506 10.610959 40 H 5.886033 6.156731 7.510261 8.504250 8.316582 41 H 2.149332 1.082524 2.147512 3.406315 3.871174 42 H 3.912493 3.407763 2.148951 1.083728 2.164058 43 H 3.412664 3.872149 3.379938 2.164035 1.083930 44 H 2.828003 4.091665 5.048999 5.112427 4.165758 45 H 3.454879 4.439539 5.670098 6.124205 5.453211 46 H 3.360510 3.700454 4.806840 5.528660 5.308486 47 H 4.015413 4.730695 5.658425 5.999038 5.454243 48 H 2.676182 3.176375 3.941215 4.292507 3.932666 31 32 33 34 35 31 C 0.000000 32 H 6.035179 0.000000 33 H 2.938423 4.161311 0.000000 34 H 4.429134 5.222779 5.150436 0.000000 35 H 2.805334 7.086014 4.547131 3.499038 0.000000 36 H 7.771326 9.143182 8.219295 5.276695 5.188611 37 H 9.154649 9.213226 9.280150 5.751625 6.831135 38 H 11.062971 10.102505 11.027005 7.127091 8.952792 39 H 9.446555 8.013277 9.727127 5.018903 8.071632 40 H 7.105179 6.866646 7.686034 2.722390 5.608628 41 H 3.369139 4.951948 4.599786 3.170417 4.502993 42 H 3.388865 7.234851 4.904040 6.929381 6.026703 43 H 2.136554 7.374181 3.823500 6.552328 4.546377 44 H 2.903712 5.166042 2.594150 3.592286 2.504849 45 H 4.137988 4.669925 3.749909 2.465513 3.184104 46 H 4.311062 7.400675 6.329448 2.586082 3.060416 47 H 4.465032 8.589734 6.743643 3.858411 2.512353 48 H 3.137113 7.686555 5.725277 3.685060 2.475027 36 37 38 39 40 36 H 0.000000 37 H 2.233151 0.000000 38 H 4.673044 2.455360 0.000000 39 H 6.325995 4.959183 4.305867 0.000000 40 H 4.797439 4.301019 4.958565 2.472528 0.000000 41 H 8.241715 8.918617 10.222237 7.426912 5.489658 42 H 11.047972 12.290377 13.994121 11.654114 9.532259 43 H 9.623728 11.160651 13.148153 11.562194 9.227656 44 H 5.676371 6.940350 8.911248 8.133666 5.899211 45 H 4.775528 5.579925 7.331535 6.457167 4.360938 46 H 5.859266 6.835211 8.401826 6.351053 4.036510 47 H 5.458830 6.917060 8.805755 7.528212 5.170240 48 H 6.742971 8.085589 9.887479 8.058733 5.686486 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954643 2.522394 0.000000 44 H 4.563287 6.116451 4.634305 0.000000 45 H 4.489549 7.181015 6.121600 1.772655 0.000000 46 H 3.517395 6.491325 6.150550 4.709005 4.366079 47 H 4.884676 6.918289 6.047405 4.838020 4.885636 48 H 3.504114 5.194412 4.651116 4.428754 4.770578 46 47 48 46 H 0.000000 47 H 1.772960 0.000000 48 H 1.772098 1.770301 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393148 0.0704292 0.0646875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2972264771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000305 -0.000161 0.000269 Rot= 1.000000 -0.000002 -0.000019 -0.000012 Ang= -0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2795 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2906 2411. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28973734 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040914 -0.000062668 0.000024890 2 9 0.000000121 0.000212473 0.000042784 3 9 -0.000064987 0.000032466 0.000059405 4 8 -0.000044856 -0.000053361 0.000072056 5 7 -0.000727490 0.000321910 0.000244413 6 7 0.000151920 0.000273536 -0.000138292 7 7 0.000572009 0.000058063 0.000078792 8 7 -0.000068174 0.000149485 -0.000051748 9 7 -0.010219491 0.006564014 -0.009649910 10 6 0.000561856 -0.000145967 -0.000106343 11 6 -0.000767612 -0.000013806 0.000328207 12 6 0.000033892 -0.000237190 -0.000260152 13 6 0.000177095 0.000230651 0.000001868 14 6 -0.000086297 -0.000279345 -0.000171689 15 6 -0.000007583 0.000036744 -0.000049020 16 6 0.000192559 0.000001705 0.000096034 17 6 0.000041142 -0.000006867 -0.000002725 18 6 -0.000068658 -0.000051255 -0.000005215 19 6 0.010058841 -0.006158122 0.009439550 20 6 -0.000024838 0.000035719 -0.000020716 21 6 0.000097490 -0.000041860 0.000114807 22 6 -0.000269519 0.000103484 0.000013490 23 6 0.000240523 -0.000423813 0.000253170 24 6 -0.000034633 0.000057448 -0.000281294 25 6 0.000133429 -0.000050072 0.000100546 26 6 0.000136224 -0.000520275 -0.000039088 27 6 -0.000019472 -0.000052193 -0.000060152 28 6 0.000081909 -0.000028086 0.000080496 29 6 -0.000095323 0.000053729 0.000034507 30 6 0.000047415 0.000031364 -0.000083086 31 6 -0.000133405 0.000150064 -0.000160575 32 1 0.000057438 -0.000002827 -0.000018266 33 1 0.000015368 -0.000184532 -0.000215626 34 1 0.000051080 0.000048503 0.000102892 35 1 0.000053927 0.000056837 0.000134364 36 1 -0.000001522 0.000010790 0.000016142 37 1 -0.000005993 -0.000037653 0.000002072 38 1 -0.000002554 -0.000002633 -0.000007074 39 1 -0.000015225 -0.000009956 -0.000006462 40 1 0.000003644 -0.000020490 -0.000005494 41 1 0.000016463 -0.000011786 0.000012945 42 1 -0.000017103 -0.000005780 0.000001280 43 1 0.000003303 0.000008917 -0.000006149 44 1 -0.000046020 -0.000104515 0.000086148 45 1 -0.000005328 0.000053423 0.000018575 46 1 -0.000010886 -0.000012098 0.000020468 47 1 -0.000026327 0.000026457 -0.000041417 48 1 -0.000005265 -0.000000632 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.010219491 RMS 0.001811638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015511515 RMS 0.000967722 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 13 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330301 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29215 -0.00000 0.00000 -0.00000 -0.00000 3.29214 R2 3.23568 -0.00005 0.00000 -0.00017 -0.00017 3.23552 R3 2.56907 0.00008 0.00000 0.00027 0.00027 2.56934 R4 2.54809 -0.00009 0.00000 -0.00030 -0.00030 2.54779 R5 2.66515 0.00004 0.00000 0.00013 0.00013 2.66528 R6 1.84148 0.00006 0.00000 0.00019 0.00019 1.84167 R7 2.56683 0.00040 0.00000 0.00128 0.00128 2.56812 R8 2.54932 -0.00011 0.00000 -0.00036 -0.00036 2.54896 R9 2.73376 0.00006 0.00000 0.00020 0.00020 2.73396 R10 2.50684 0.00005 0.00000 0.00016 0.00016 2.50700 R11 2.56892 0.00002 0.00000 0.00005 0.00005 2.56897 R12 2.49992 0.00080 0.00000 0.00259 0.00259 2.50250 R13 2.47088 -0.00016 0.00000 -0.00050 -0.00050 2.47038 R14 2.60592 0.00001 0.00000 0.00004 0.00004 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04364 0.00005 0.00000 0.00017 0.00017 2.04381 R17 2.04458 0.00002 0.00000 0.00008 0.00008 2.04466 R18 2.92961 0.00003 0.00000 0.00010 0.00010 2.92971 R19 2.06382 -0.00003 0.00000 -0.00008 -0.00008 2.06373 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.95367 0.00006 0.00000 0.00019 0.00019 2.95387 R22 2.87188 0.00007 0.00000 0.00022 0.00022 2.87210 R23 2.88822 0.00000 0.00000 0.00000 0.00000 2.88823 R24 2.83473 0.00000 0.00000 0.00001 0.00001 2.83474 R25 2.06728 -0.00004 0.00000 -0.00013 -0.00013 2.06715 R26 2.06463 0.00000 0.00000 0.00001 0.00001 2.06463 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R29 2.59923 -0.00008 0.00000 -0.00025 -0.00025 2.59898 R30 2.04175 0.00001 0.00000 0.00004 0.00004 2.04179 R31 2.76574 -0.00007 0.00000 -0.00023 -0.00023 2.76551 R32 2.69043 -0.00042 0.00000 -0.00134 -0.00134 2.68909 R33 2.65386 0.00004 0.00000 0.00012 0.00012 2.65398 R34 2.65266 0.00004 0.00000 0.00012 0.00012 2.65278 R35 2.61450 -0.00018 0.00000 -0.00057 -0.00057 2.61393 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65427 0.00016 0.00000 0.00053 0.00053 2.65480 R38 2.04971 -0.00001 0.00000 -0.00002 -0.00002 2.04969 R39 2.65184 0.00015 0.00000 0.00048 0.00048 2.65232 R40 2.61718 -0.00019 0.00000 -0.00062 -0.00062 2.61656 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 0.00000 0.00000 0.00001 0.00001 2.04947 R43 2.63803 -0.00004 0.00000 -0.00012 -0.00012 2.63790 R44 2.63653 0.00040 0.00000 0.00129 0.00129 2.63782 R45 2.62025 -0.00008 0.00000 -0.00024 -0.00024 2.62001 R46 2.04567 0.00002 0.00000 0.00008 0.00008 2.04575 R47 2.62016 0.00007 0.00000 0.00022 0.00022 2.62038 R48 2.62843 -0.00010 0.00000 -0.00033 -0.00033 2.62810 R49 2.04795 -0.00000 0.00000 -0.00002 -0.00002 2.04793 R50 2.61800 0.00002 0.00000 0.00008 0.00008 2.61807 R51 2.04833 0.00000 0.00000 0.00001 0.00001 2.04834 A1 1.55997 0.00002 0.00000 0.00007 0.00007 1.56004 A2 1.85563 0.00003 0.00000 0.00010 0.00010 1.85573 A3 1.91558 -0.00020 0.00000 -0.00065 -0.00065 1.91493 A4 2.12127 0.00015 0.00000 0.00047 0.00047 2.12175 A5 2.24345 0.00004 0.00000 0.00013 0.00013 2.24358 A6 1.77493 0.00042 0.00000 0.00136 0.00136 1.77629 A7 1.77874 0.00018 0.00000 0.00059 0.00059 1.77933 A8 1.95373 0.00000 0.00000 0.00001 0.00001 1.95373 A9 2.02294 -0.00032 0.00000 -0.00103 -0.00103 2.02191 A10 2.11353 0.00017 0.00000 0.00055 0.00055 2.11408 A11 2.14668 0.00015 0.00000 0.00048 0.00048 2.14717 A12 1.93255 -0.00008 0.00000 -0.00027 -0.00027 1.93228 A13 2.13703 -0.00001 0.00000 -0.00002 -0.00002 2.13701 A14 2.21328 0.00010 0.00000 0.00031 0.00031 2.21359 A15 1.96335 0.00001 0.00000 0.00003 0.00003 1.96338 A16 1.88280 -0.00002 0.00000 -0.00006 -0.00006 1.88273 A17 1.87936 0.00005 0.00000 0.00017 0.00017 1.87953 A18 1.93229 -0.00002 0.00000 -0.00006 -0.00006 1.93224 A19 1.91075 0.00002 0.00000 0.00005 0.00005 1.91080 A20 1.89326 -0.00004 0.00000 -0.00013 -0.00013 1.89312 A21 1.91468 0.00001 0.00000 0.00002 0.00002 1.91470 A22 1.92651 0.00001 0.00000 0.00004 0.00004 1.92655 A23 1.86536 -0.00001 0.00000 -0.00004 -0.00004 1.86531 A24 1.90727 -0.00003 0.00000 -0.00009 -0.00009 1.90718 A25 1.91803 0.00006 0.00000 0.00019 0.00019 1.91822 A26 1.93170 -0.00004 0.00000 -0.00012 -0.00012 1.93159 A27 1.93818 0.00001 0.00000 0.00002 0.00002 1.93820 A28 1.92601 0.00001 0.00000 0.00004 0.00004 1.92606 A29 1.88269 -0.00004 0.00000 -0.00013 -0.00013 1.88256 A30 1.92293 0.00001 0.00000 0.00004 0.00004 1.92297 A31 1.90354 0.00001 0.00000 0.00004 0.00004 1.90358 A32 1.88925 -0.00001 0.00000 -0.00002 -0.00002 1.88923 A33 1.92572 0.00000 0.00000 0.00001 0.00001 1.92573 A34 1.93215 0.00000 0.00000 0.00001 0.00001 1.93216 A35 1.93162 -0.00000 0.00000 -0.00001 -0.00001 1.93161 A36 1.89350 0.00001 0.00000 0.00003 0.00003 1.89353 A37 1.89099 0.00001 0.00000 0.00003 0.00003 1.89102 A38 1.88865 -0.00002 0.00000 -0.00006 -0.00006 1.88859 A39 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A40 2.14150 0.00000 0.00000 0.00000 0.00000 2.14151 A41 2.15415 0.00001 0.00000 0.00004 0.00004 2.15419 A42 1.93220 -0.00005 0.00000 -0.00016 -0.00016 1.93204 A43 2.10153 0.00002 0.00000 0.00008 0.00008 2.10160 A44 2.24932 0.00002 0.00000 0.00008 0.00008 2.24940 A45 1.99131 0.00004 0.00000 0.00012 0.00012 1.99143 A46 2.08862 -0.00001 0.00000 -0.00004 -0.00004 2.08857 A47 2.20322 -0.00002 0.00000 -0.00008 -0.00008 2.20314 A48 2.11558 -0.00002 0.00000 -0.00007 -0.00007 2.11550 A49 2.09694 -0.00004 0.00000 -0.00012 -0.00012 2.09682 A50 2.07067 0.00006 0.00000 0.00019 0.00019 2.07087 A51 2.11123 -0.00000 0.00000 -0.00001 -0.00001 2.11122 A52 2.09706 0.00001 0.00000 0.00004 0.00004 2.09710 A53 2.07484 -0.00001 0.00000 -0.00003 -0.00003 2.07481 A54 2.09219 -0.00005 0.00000 -0.00015 -0.00015 2.09204 A55 2.09997 0.00002 0.00000 0.00006 0.00006 2.10003 A56 2.09101 0.00003 0.00000 0.00009 0.00009 2.09110 A57 2.09642 -0.00002 0.00000 -0.00006 -0.00006 2.09636 A58 2.09754 -0.00001 0.00000 -0.00003 -0.00003 2.09751 A59 2.08922 0.00003 0.00000 0.00009 0.00009 2.08931 A60 2.09238 -0.00004 0.00000 -0.00014 -0.00014 2.09224 A61 2.09076 0.00003 0.00000 0.00009 0.00009 2.09085 A62 2.10004 0.00002 0.00000 0.00005 0.00005 2.10009 A63 2.11066 0.00000 0.00000 0.00002 0.00002 2.11068 A64 2.08066 0.00001 0.00000 0.00003 0.00003 2.08069 A65 2.09184 -0.00001 0.00000 -0.00004 -0.00004 2.09180 A66 2.10490 -0.00014 0.00000 -0.00045 -0.00045 2.10445 A67 2.13607 0.00019 0.00000 0.00060 0.00060 2.13667 A68 2.04184 -0.00005 0.00000 -0.00016 -0.00016 2.04168 A69 2.09275 -0.00001 0.00000 -0.00002 -0.00002 2.09272 A70 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A71 2.10069 0.00001 0.00000 0.00002 0.00002 2.10072 A72 2.06917 -0.00004 0.00000 -0.00014 -0.00014 2.06903 A73 2.07504 -0.00003 0.00000 -0.00008 -0.00008 2.07496 A74 2.13897 0.00007 0.00000 0.00022 0.00022 2.13919 A75 2.06155 0.00004 0.00000 0.00012 0.00012 2.06167 A76 2.10149 -0.00001 0.00000 -0.00002 -0.00002 2.10147 A77 2.12013 -0.00003 0.00000 -0.00009 -0.00009 2.12004 A78 2.08084 -0.00002 0.00000 -0.00006 -0.00006 2.08078 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08252 0.00002 0.00000 0.00006 0.00006 2.08258 A81 2.07871 0.00012 0.00000 0.00038 0.00038 2.07909 A82 2.05387 -0.00009 0.00000 -0.00029 -0.00029 2.05359 A83 2.15040 -0.00003 0.00000 -0.00009 -0.00009 2.15031 A84 3.14151 -0.00001 0.00000 -0.00002 -0.00002 3.14149 A85 3.13484 0.00046 0.00000 0.00150 0.00150 3.13634 D1 0.00015 -0.00002 0.00000 -0.00006 -0.00006 0.00009 D2 3.14132 -0.00007 0.00000 -0.00022 -0.00022 3.14110 D3 0.00486 -0.00001 0.00000 -0.00002 -0.00002 0.00485 D4 -3.12018 0.00001 0.00000 0.00002 0.00002 -3.12016 D5 1.25047 -0.00009 0.00000 -0.00030 -0.00030 1.25017 D6 -0.85221 -0.00007 0.00000 -0.00023 -0.00023 -0.85244 D7 -2.95398 -0.00003 0.00000 -0.00008 -0.00008 -2.95407 D8 0.00788 -0.00010 0.00000 -0.00033 -0.00033 0.00755 D9 3.07446 -0.00026 0.00000 -0.00082 -0.00083 3.07363 D10 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-0.00024 -0.00024 -3.08717 D47 -1.02630 -0.00010 0.00000 -0.00031 -0.00031 -1.02662 D48 -0.01425 0.00009 0.00000 0.00028 0.00028 -0.01397 D49 -3.12566 0.00018 0.00000 0.00057 0.00057 -3.12509 D50 2.06230 0.00012 0.00000 0.00039 0.00039 2.06270 D51 -1.04910 0.00021 0.00000 0.00068 0.00068 -1.04842 D52 -2.11270 0.00010 0.00000 0.00033 0.00033 -2.11237 D53 1.05908 0.00019 0.00000 0.00062 0.00062 1.05970 D54 1.01650 0.00004 0.00000 0.00012 0.00012 1.01662 D55 3.11279 0.00005 0.00000 0.00017 0.00017 3.11296 D56 -1.07631 0.00003 0.00000 0.00009 0.00009 -1.07623 D57 -1.12288 0.00001 0.00000 0.00003 0.00003 -1.12285 D58 0.97342 0.00002 0.00000 0.00007 0.00007 0.97349 D59 3.06749 -0.00000 0.00000 -0.00001 -0.00001 3.06748 D60 3.08896 0.00000 0.00000 0.00000 0.00000 3.08897 D61 -1.09793 0.00001 0.00000 0.00005 0.00005 -1.09788 D62 0.99615 -0.00001 0.00000 -0.00003 -0.00003 0.99612 D63 2.26502 0.00002 0.00000 0.00006 0.00006 2.26508 D64 -0.87704 -0.00004 0.00000 -0.00012 -0.00012 -0.87716 D65 -1.87165 0.00004 0.00000 0.00014 0.00014 -1.87151 D66 1.26948 -0.00001 0.00000 -0.00004 -0.00004 1.26944 D67 0.20843 0.00006 0.00000 0.00020 0.00020 0.20863 D68 -2.93363 0.00001 0.00000 0.00002 0.00002 -2.93361 D69 -0.00887 0.00003 0.00000 0.00009 0.00009 -0.00878 D70 -3.14146 0.00003 0.00000 0.00008 0.00008 -3.14138 D71 3.11439 0.00001 0.00000 0.00004 0.00004 3.11443 D72 -0.01821 0.00001 0.00000 0.00004 0.00004 -0.01816 D73 3.00671 0.00002 0.00000 0.00006 0.00006 3.00677 D74 -0.13515 0.00000 0.00000 0.00001 0.00001 -0.13514 D75 -0.14434 0.00002 0.00000 0.00007 0.00007 -0.14427 D76 2.99699 0.00000 0.00000 0.00001 0.00001 2.99700 D77 3.13626 -0.00000 0.00000 -0.00001 -0.00001 3.13625 D78 -0.01678 0.00001 0.00000 0.00003 0.00003 -0.01675 D79 -0.00507 0.00001 0.00000 0.00004 0.00004 -0.00503 D80 3.12507 0.00003 0.00000 0.00008 0.00008 3.12515 D81 -3.13786 0.00001 0.00000 0.00002 0.00002 -3.13783 D82 -0.00226 -0.00000 0.00000 -0.00001 -0.00001 -0.00227 D83 0.00348 -0.00001 0.00000 -0.00003 -0.00003 0.00345 D84 3.13908 -0.00002 0.00000 -0.00006 -0.00006 3.13902 D85 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D86 3.13948 -0.00000 0.00000 -0.00001 -0.00001 3.13947 D87 -3.12715 -0.00001 0.00000 -0.00004 -0.00004 -3.12719 D88 0.00920 -0.00002 0.00000 -0.00005 -0.00005 0.00914 D89 3.14033 -0.00002 0.00000 -0.00006 -0.00006 3.14027 D90 0.00045 -0.00002 0.00000 -0.00005 -0.00005 0.00040 D91 0.00396 -0.00002 0.00000 -0.00005 -0.00005 0.00391 D92 -3.13592 -0.00001 0.00000 -0.00004 -0.00004 -3.13596 D93 3.14129 0.00002 0.00000 0.00007 0.00007 3.14136 D94 0.00167 0.00002 0.00000 0.00006 0.00006 0.00174 D95 -0.00202 0.00002 0.00000 0.00006 0.00006 -0.00196 D96 3.14155 0.00002 0.00000 0.00005 0.00005 -3.14158 D97 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D98 -3.13555 0.00000 0.00000 0.00001 0.00001 -3.13553 D99 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13961 D100 0.00406 0.00001 0.00000 0.00002 0.00002 0.00408 D101 -3.11796 0.00006 0.00000 0.00019 0.00019 -3.11778 D102 0.02209 0.00005 0.00000 0.00015 0.00015 0.02224 D103 -0.00498 -0.00002 0.00000 -0.00007 -0.00007 -0.00505 D104 3.13507 -0.00003 0.00000 -0.00011 -0.00011 3.13496 D105 -0.00192 0.00006 0.00000 0.00019 0.00019 -0.00173 D106 3.11784 -0.00006 0.00000 -0.00021 -0.00021 3.11764 D107 -3.11435 0.00015 0.00000 0.00047 0.00047 -3.11388 D108 0.00541 0.00002 0.00000 0.00007 0.00007 0.00549 D109 -3.14105 -0.00001 0.00000 -0.00002 -0.00002 -3.14107 D110 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D111 0.00209 0.00001 0.00000 0.00002 0.00002 0.00211 D112 -3.13865 0.00001 0.00000 0.00004 0.00004 -3.13861 D113 -3.13864 0.00003 0.00000 0.00010 0.00010 -3.13854 D114 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D115 0.00210 0.00002 0.00000 0.00007 0.00007 0.00218 D116 3.14092 -0.00000 0.00000 -0.00001 -0.00001 3.14090 D117 -0.00179 -0.00002 0.00000 -0.00007 -0.00007 -0.00186 D118 3.13542 -0.00005 0.00000 -0.00017 -0.00017 3.13526 D119 -3.14057 0.00001 0.00000 0.00002 0.00002 -3.14055 D120 -0.00336 -0.00002 0.00000 -0.00008 -0.00008 -0.00344 D121 3.11802 -0.00012 0.00000 -0.00039 -0.00039 3.11763 D122 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D123 -0.01928 -0.00009 0.00000 -0.00029 -0.00029 -0.01958 D124 -3.13934 0.00003 0.00000 0.00009 0.00009 -3.13925 Item Value Threshold Converged? Maximum Force 0.015512 0.000002 NO RMS Force 0.000968 0.000001 NO Maximum Displacement 0.033470 0.000006 NO RMS Displacement 0.003303 0.000004 NO Predicted change in Energy=-1.048403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898549 8.119394 6.741821 2 9 0 -1.907075 10.858228 2.927073 3 9 0 2.409776 9.429868 -0.037579 4 8 0 1.154708 8.357208 4.461081 5 7 0 1.103799 11.253309 4.976380 6 7 0 2.325005 11.006744 5.519253 7 7 0 2.388243 12.861546 4.201566 8 7 0 -0.472607 7.312101 6.516926 9 7 0 3.585082 4.014895 12.048969 10 6 0 3.048101 12.001761 5.022200 11 6 0 1.166256 12.351257 4.195346 12 6 0 -0.011362 10.354586 5.180826 13 6 0 0.013937 9.147234 4.208612 14 6 0 -1.286956 8.302308 4.401273 15 6 0 -1.283662 7.074172 3.491531 16 6 0 -1.429940 7.884017 5.834741 17 6 0 -2.150689 7.400334 8.103861 18 6 0 -0.857765 7.033765 7.811478 19 6 0 2.835979 4.519750 11.337476 20 6 0 0.087193 6.391905 8.726212 21 6 0 -0.210228 6.238684 10.090204 22 6 0 0.684045 5.625572 10.949100 23 6 0 1.911403 5.149877 10.458248 24 6 0 2.222042 5.300844 9.097860 25 6 0 1.317675 5.914695 8.247861 26 6 0 0.126617 9.639451 2.775098 27 6 0 1.230241 9.297676 1.991648 28 6 0 1.332653 9.777624 0.694957 29 6 0 0.372411 10.600049 0.125447 30 6 0 -0.730262 10.951859 0.896470 31 6 0 -0.830604 10.471475 2.192064 32 1 0 4.094743 12.111254 5.271750 33 1 0 0.303094 12.741488 3.672502 34 1 0 0.993948 7.907490 5.310609 35 1 0 -2.140141 8.936220 4.142762 36 1 0 -2.699280 7.274351 9.026135 37 1 0 -1.147941 6.612335 10.489096 38 1 0 0.444506 5.514483 12.001119 39 1 0 3.169372 4.934044 8.717301 40 1 0 1.555732 6.026081 7.195657 41 1 0 2.002785 8.659651 2.401586 42 1 0 0.488234 10.955723 -0.891671 43 1 0 -1.510044 11.596463 0.507437 44 1 0 -0.931842 10.929447 5.058803 45 1 0 0.037453 9.993982 6.210868 46 1 0 -0.408870 6.452436 3.696137 47 1 0 -2.181172 6.472715 3.651507 48 1 0 -1.255403 7.372660 2.440358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799639 0.000000 3 F 8.709531 5.428128 0.000000 4 O 4.656955 4.240613 4.792050 0.000000 5 N 5.381171 3.663483 5.492750 2.942028 0.000000 6 N 6.092371 4.965074 5.776860 3.083726 1.358989 7 N 7.542617 4.907889 5.454103 4.677395 2.199218 8 N 2.566612 5.245927 7.466900 2.822569 4.515690 9 N 9.330070 12.657171 13.296162 9.074053 10.419833 10 C 7.307018 5.500090 5.711695 4.145185 2.083888 11 C 6.396550 3.644587 5.291362 4.002897 1.348853 12 C 3.970974 2.987773 5.826557 2.422245 1.446750 13 C 3.994519 2.874044 4.883653 1.410404 2.492553 14 C 2.847605 3.015052 5.885629 2.443014 3.841206 15 C 3.776868 3.876382 5.625425 2.920934 5.036858 16 C 1.742128 4.186660 7.184513 2.965006 4.302180 17 C 1.712162 6.230210 9.549864 5.011098 5.934497 18 C 2.547068 6.291659 8.833223 4.126343 5.448859 19 C 8.183049 11.550227 12.396887 8.052177 9.423631 20 C 3.979533 7.586512 9.561781 4.815947 6.223181 21 C 4.687836 8.690795 10.937096 6.167513 7.281781 22 C 6.062617 9.922072 11.754060 7.055334 8.217117 23 C 6.765020 10.192381 11.345884 6.842921 8.243482 24 C 6.302031 9.274305 10.026980 5.655111 7.325907 25 C 4.990531 7.946592 9.066292 4.509116 6.264913 26 C 5.215084 2.375798 3.628759 2.354498 2.899149 27 C 6.403078 3.626719 2.350860 2.643537 3.570591 28 C 7.564216 4.079937 1.348235 4.029012 4.534380 29 C 7.786478 3.621024 2.355155 4.943688 4.949063 30 C 6.847807 2.348830 3.612305 4.794975 4.483338 31 C 5.523493 1.359634 4.068945 3.682394 3.479309 32 H 8.185487 6.564252 6.182065 4.836719 3.125550 33 H 6.405856 2.997862 5.400892 4.535308 2.134456 34 H 4.152687 4.775357 5.738059 0.974570 3.364265 35 H 2.827985 2.286118 6.198442 3.360448 4.072710 36 H 2.443747 7.118309 10.625424 6.071699 6.833450 37 H 4.402037 8.705635 11.463278 6.684590 7.549769 38 H 6.754391 10.789989 12.811041 8.089353 9.094820 39 H 7.132226 9.715606 9.871036 5.821712 7.628512 40 H 4.942524 7.318571 8.039581 3.615644 5.696785 41 H 6.569064 4.516290 2.590058 2.247716 3.763616 42 H 8.819596 4.508860 2.598082 5.987356 5.907750 43 H 7.272242 2.560715 4.511780 5.764111 5.188582 44 H 3.820587 2.345298 6.276007 3.365617 2.062890 45 H 3.523649 3.912981 6.707401 2.643680 2.060815 46 H 4.272405 4.716681 5.545314 2.580324 5.193801 47 H 3.574385 4.453387 6.590213 3.915970 5.949824 48 H 4.664775 3.579211 4.879120 3.295647 5.201604 6 7 8 9 10 6 N 0.000000 7 N 2.276091 0.000000 8 N 4.740503 6.658956 0.000000 9 N 9.649401 11.886017 7.611827 0.000000 10 C 1.326646 1.359442 6.051652 10.651472 0.000000 11 C 2.214305 1.324268 5.785214 11.705770 2.084988 12 C 2.449175 3.605816 3.354791 10.014863 3.478313 13 C 3.242930 4.408343 2.988771 10.028219 4.244573 14 C 4.648669 5.859490 2.473795 10.030251 5.732733 15 C 5.709576 6.890627 3.141247 10.309878 6.737081 16 C 4.893932 6.482406 1.307268 8.873397 6.137499 17 C 6.302240 8.102756 2.311300 7.741068 7.595866 18 C 5.582910 7.584923 1.379015 6.841696 6.907738 19 C 8.728912 10.986685 6.479327 1.149894 9.793274 20 C 6.048895 8.223351 2.457862 5.378301 7.345554 21 C 7.074984 9.235281 3.740239 4.815223 8.337531 22 C 7.818759 10.039563 4.881229 3.495713 9.020681 23 C 7.672524 9.941996 5.088491 2.572893 8.819922 24 C 6.736046 9.009192 4.238810 3.495796 7.886423 25 C 5.864212 8.110324 2.855519 4.816513 7.102932 26 C 3.772637 4.187083 4.447123 11.384256 4.377790 27 C 4.069818 4.350389 5.226886 11.601843 4.449825 28 C 5.076350 4.787604 6.575187 12.930431 5.158932 29 C 5.750754 5.078651 7.237102 13.994852 5.753460 30 C 5.541462 4.929061 6.701026 13.824684 5.692097 31 C 4.616770 4.484587 5.367889 12.583492 5.039424 32 H 2.100755 2.149505 6.741143 10.570784 1.081538 33 H 3.241597 2.154569 6.178244 12.533558 3.147053 34 H 3.379440 5.264666 1.990094 8.201937 4.589747 35 H 5.110707 5.993155 3.324919 10.931868 6.090058 36 H 7.174429 8.965273 3.354942 7.697713 8.450580 37 H 7.488092 9.544122 4.089485 5.619733 8.748693 38 H 8.701482 10.889925 5.843706 3.480556 9.877692 39 H 6.915067 9.156818 4.874507 3.481043 7.976284 40 H 5.311226 7.508745 2.495733 5.631853 6.531450 41 H 3.915676 4.587421 4.987933 10.823559 4.373786 42 H 6.669054 5.760492 8.311829 15.007523 6.528476 43 H 6.338270 5.517578 7.452918 14.718948 6.428377 44 H 3.290144 3.935839 3.927111 10.820168 4.122032 45 H 2.595556 4.217396 2.747056 9.078468 3.808951 46 H 5.616008 7.011133 2.949565 9.574082 6.671139 47 H 6.659694 7.873962 3.440115 10.478928 7.732687 48 H 5.958648 6.819522 4.151487 11.270771 6.827491 11 12 13 14 15 11 C 0.000000 12 C 2.518860 0.000000 13 C 3.404964 1.550335 0.000000 14 C 4.738633 2.539033 1.563119 0.000000 15 C 5.860468 3.903022 2.548638 1.528385 0.000000 16 C 5.420710 2.922957 2.514915 1.500082 2.483522 17 C 7.126729 4.674233 4.786464 3.907525 4.704435 18 C 6.741572 4.320252 4.266996 3.663728 4.341078 19 C 10.729889 8.947458 8.955347 8.911636 9.222546 20 C 7.563531 5.318112 5.292062 4.923721 5.454046 21 C 8.602768 6.409539 6.565291 6.146693 6.737417 22 C 9.543614 7.491338 7.634483 7.343283 7.847652 23 C 9.572830 7.657493 7.657493 7.540177 7.902309 24 C 8.652032 6.772854 6.601150 6.586333 6.845843 25 C 7.607572 5.557488 5.335220 5.223126 5.543827 26 C 3.232932 2.513560 1.519847 2.535860 3.013772 27 C 3.766263 3.581829 2.533171 3.623994 3.676048 28 C 4.347873 4.718293 3.805545 4.772388 4.687706 29 C 4.501222 5.075864 4.348725 5.129892 5.148292 30 C 4.054341 4.385118 3.844579 4.428732 4.698623 31 C 3.396199 3.101213 2.556038 3.129560 3.665453 32 H 3.129262 4.467018 5.154479 6.650450 7.580806 33 H 1.081986 2.840990 3.645502 4.771340 5.888040 34 H 4.584819 2.648730 1.926599 2.487026 3.031661 35 H 4.753684 2.760623 2.165391 1.093890 2.150554 36 H 8.003367 5.612411 5.837617 4.943755 5.716283 37 H 8.826213 6.593480 6.871693 6.319567 7.014102 38 H 10.401562 8.375608 8.608451 8.278139 8.822260 39 H 8.914909 7.211518 6.930802 7.059190 7.191545 40 H 7.011520 5.025066 4.587065 4.590280 4.783429 41 H 4.188712 3.828024 2.731043 3.866373 3.808209 42 H 5.318362 6.122597 5.432171 6.181195 6.117068 43 H 4.618763 5.062497 4.692540 5.105211 5.422839 44 H 2.677521 1.092079 2.189430 2.731356 4.176513 45 H 3.300496 1.092430 2.174066 2.808995 4.203026 46 H 6.125873 4.193935 2.775488 2.165705 1.092557 47 H 6.786626 4.702745 3.504557 2.170065 1.092184 48 H 5.807826 4.236707 2.808391 2.170352 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.429472 0.000000 18 C 2.226611 1.375323 0.000000 19 C 7.732816 6.604610 5.691808 0.000000 20 C 3.590083 2.532264 1.463444 4.228414 0.000000 21 C 4.722688 3.010046 2.498810 3.713462 1.404425 22 C 5.977137 4.390999 3.768933 2.450408 2.425846 23 C 6.325892 5.206561 4.268807 1.423005 2.805409 24 C 5.536939 4.951430 3.760719 2.450083 2.426132 25 C 4.153404 3.775898 2.485012 3.714410 1.403793 26 C 3.855624 6.212527 5.755322 10.337616 6.779666 27 C 4.883069 7.238076 6.584488 10.618450 7.423235 28 C 6.134741 8.525083 7.935462 11.965301 8.804278 29 C 6.574294 8.958756 8.561938 12.990335 9.579300 30 C 5.855573 8.159500 7.948902 12.771246 9.097597 31 C 4.508131 6.791457 6.587594 11.511100 7.757598 32 H 6.979156 8.319798 7.533820 9.798391 7.791323 33 H 5.592291 7.361109 7.145405 11.522340 8.118116 34 H 2.480021 4.236533 3.232118 7.154928 3.845198 35 H 2.115257 4.248455 4.327043 9.799535 5.695838 36 H 3.488254 1.080469 2.219111 6.600698 2.938214 37 H 4.833189 2.704772 2.726068 4.579332 2.163771 38 H 6.866764 5.047780 4.642975 2.673772 3.409187 39 H 6.177796 5.895925 4.631110 2.673595 3.409584 40 H 3.770710 4.055978 2.686937 4.589415 2.152448 41 H 4.916479 7.166113 6.331918 9.883478 6.986635 42 H 7.639333 10.026182 9.640450 14.017336 10.653307 43 H 6.493754 8.701930 8.636706 13.647620 9.858339 44 H 3.181953 4.817946 4.770643 9.731517 5.922635 45 H 2.597435 3.885666 3.482277 8.005066 4.393676 46 H 2.768688 4.833267 4.180368 8.523754 5.054839 47 H 2.706037 4.548062 4.401312 9.384029 5.559195 48 H 3.437119 5.733897 5.396470 10.199863 6.502031 21 22 23 24 25 21 C 0.000000 22 C 1.383232 0.000000 23 C 2.412939 1.404859 0.000000 24 C 2.789306 2.428574 1.403547 0.000000 25 C 2.415302 2.789582 2.413145 1.384626 0.000000 26 C 8.073999 9.123391 9.075931 7.949317 6.726334 27 C 8.776047 9.696320 9.452594 8.213196 7.112834 28 C 10.157521 11.081862 10.820020 9.562496 8.483443 29 C 10.892995 11.916123 11.783024 10.583331 9.424419 30 C 10.344525 11.464073 11.492127 10.388112 9.143852 31 C 8.982316 10.122382 10.206263 9.151179 7.877311 32 H 8.731400 9.269802 8.951397 8.032920 7.413952 33 H 9.150785 10.184806 10.308519 9.406384 8.280603 34 H 5.203795 6.090630 5.911374 4.758791 3.564195 35 H 6.809797 8.078530 8.404568 7.536418 6.159379 36 H 2.898315 4.226483 5.274726 5.302762 4.311648 37 H 1.085374 2.131074 3.391064 3.874575 3.404276 38 H 2.145865 1.084649 2.159901 3.410892 3.874214 39 H 3.874099 3.411157 2.158696 1.084805 2.147285 40 H 3.397384 3.874091 3.396871 2.142035 1.084533 41 H 8.359029 9.165408 8.788440 7.494648 6.494852 42 H 11.972464 12.986636 12.827858 11.609241 10.470482 43 H 11.055530 12.226769 12.340316 11.285329 10.009628 44 H 6.916572 8.089362 8.404848 7.611973 6.354381 45 H 5.404892 6.477031 6.709492 5.927284 4.735915 46 H 6.400722 7.381303 7.266806 6.117717 4.897786 47 H 6.737672 7.885555 8.051757 7.101009 5.803429 48 H 7.803745 8.900138 8.902583 7.791494 6.517169 26 27 28 29 30 26 C 0.000000 27 C 1.395919 0.000000 28 C 2.408443 1.386450 0.000000 29 C 2.829101 2.432026 1.386647 0.000000 30 C 2.446610 2.789141 2.382238 1.390732 0.000000 31 C 1.395874 2.380137 2.720742 2.394719 1.385425 32 H 5.299916 5.184657 5.832838 6.528701 6.615735 33 H 3.234055 3.942678 4.325535 4.143931 3.460773 34 H 3.190731 3.606099 4.991629 5.875549 5.632557 35 H 2.739203 4.014650 4.965442 5.021958 4.072956 36 H 7.256367 8.307767 9.588086 9.985880 9.137426 37 H 8.384134 9.223526 10.587613 11.207968 10.536812 38 H 10.111176 10.729373 12.115794 12.918969 12.420079 39 H 8.167557 8.248389 9.549439 10.665203 10.610685 40 H 5.885589 6.155566 7.508857 8.503487 8.316779 41 H 2.149308 1.082566 2.147445 3.406474 3.871581 42 H 3.912613 3.407818 2.149036 1.083720 2.163839 43 H 3.413333 3.872527 3.379980 2.163884 1.083937 44 H 2.828380 4.092031 5.049533 5.113471 4.167272 45 H 3.455164 4.439527 5.670064 6.124692 5.454332 46 H 3.360376 3.699643 4.805919 5.528374 5.309071 47 H 4.015246 4.730039 5.657788 5.999063 5.455098 48 H 2.675887 3.175760 3.940597 4.292392 3.933196 31 32 33 34 35 31 C 0.000000 32 H 6.035924 0.000000 33 H 2.937674 4.163099 0.000000 34 H 4.430387 5.223798 5.150554 0.000000 35 H 2.806621 7.087259 4.546494 3.499238 0.000000 36 H 7.772907 9.146026 8.219807 5.276926 5.188620 37 H 9.156113 9.216537 9.281055 5.751683 6.830876 38 H 11.064142 10.105742 11.027940 7.126801 8.952232 39 H 9.446780 8.015016 9.727370 5.017908 8.070610 40 H 7.105777 6.868576 7.686249 2.721895 5.607901 41 H 3.369673 4.952544 4.600605 3.169529 4.502446 42 H 3.388695 7.233943 4.904580 6.929340 6.027625 43 H 2.136634 7.374098 3.823112 6.553545 4.548572 44 H 2.904855 5.168034 2.594300 3.592255 2.504410 45 H 4.139119 4.671872 3.750021 2.465522 3.183997 46 H 4.311933 7.401845 6.329267 2.586812 3.060385 47 H 4.465880 8.591008 6.743110 3.859092 2.512344 48 H 3.137636 7.687335 5.724631 3.685643 2.475007 36 37 38 39 40 36 H 0.000000 37 H 2.232750 0.000000 38 H 4.672372 2.455072 0.000000 39 H 6.325622 4.959346 4.306421 0.000000 40 H 4.797287 4.301195 4.958731 2.472201 0.000000 41 H 8.240943 8.917758 10.221123 7.424913 5.488048 42 H 11.048785 12.290808 13.994036 11.652531 9.531307 43 H 9.626171 11.162714 13.149733 11.562293 9.228241 44 H 5.676556 6.940622 8.911336 8.133229 5.898912 45 H 4.776174 5.580675 7.332027 6.457097 4.361103 46 H 5.859215 6.834917 8.401233 6.349914 4.035849 47 H 5.458726 6.916624 8.805022 7.527158 5.169616 48 H 6.742916 8.085285 9.886893 8.057635 5.685826 41 42 43 44 45 41 H 0.000000 42 H 4.290846 0.000000 43 H 4.955061 2.522135 0.000000 44 H 4.563421 6.117635 4.636180 0.000000 45 H 4.489276 7.181519 6.123056 1.772535 0.000000 46 H 3.516211 6.490946 6.151537 4.708926 4.366420 47 H 4.883696 6.918349 6.048832 4.837743 4.885892 48 H 3.503375 5.194327 4.652046 4.428507 4.770697 46 47 48 46 H 0.000000 47 H 1.772980 0.000000 48 H 1.772121 1.770263 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394226 0.0704720 0.0647368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9923620803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.001256 0.000417 -0.000481 Rot= 1.000000 -0.000005 0.000006 0.000031 Ang= -0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1357 733. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28899452 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000052170 0.000007583 -0.000077164 2 9 0.000131925 0.000090229 0.000060748 3 9 0.000041770 0.000002799 -0.000027933 4 8 -0.000095185 -0.000058643 0.000144727 5 7 0.000121992 0.000523797 0.000380999 6 7 -0.000075230 -0.000149239 0.000032936 7 7 -0.000516108 -0.000169144 -0.000090367 8 7 0.000101844 0.000039600 0.000101375 9 7 0.030621400 -0.020885290 0.029104114 10 6 -0.000385861 -0.000205081 -0.000296528 11 6 0.000527556 0.000407674 0.000337736 12 6 0.000133780 -0.000253211 -0.000263383 13 6 0.000130051 0.000218598 -0.000016352 14 6 -0.000014469 -0.000263050 -0.000164957 15 6 -0.000007612 0.000052910 -0.000052018 16 6 -0.000028819 0.000129741 -0.000048374 17 6 0.000013947 -0.000009899 0.000008646 18 6 -0.000048896 -0.000043466 -0.000022672 19 6 -0.029702677 0.020501518 -0.028276184 20 6 0.000136187 -0.000060325 0.000105380 21 6 -0.000117274 0.000136460 -0.000245853 22 6 0.000625396 -0.000275012 -0.000166859 23 6 -0.001085323 0.000521890 -0.001003604 24 6 -0.000081526 -0.000125674 0.000693649 25 6 -0.000236234 0.000160525 -0.000111472 26 6 -0.000209366 -0.000200820 -0.000159301 27 6 -0.000042610 -0.000070024 -0.000003149 28 6 -0.000026088 0.000079813 -0.000037239 29 6 0.000080783 -0.000036363 -0.000009943 30 6 -0.000023914 0.000009020 0.000065837 31 6 0.000111770 -0.000079078 0.000097048 32 1 -0.000033585 -0.000022747 -0.000024474 33 1 0.000098174 -0.000126242 -0.000198573 34 1 0.000031875 0.000090614 0.000022719 35 1 0.000001694 0.000104592 0.000099627 36 1 0.000012850 0.000010886 -0.000003102 37 1 -0.000035368 -0.000014999 -0.000026242 38 1 0.000003050 -0.000010848 0.000024513 39 1 0.000019549 -0.000023060 -0.000004885 40 1 -0.000029104 -0.000003059 -0.000017123 41 1 -0.000007530 0.000012257 -0.000007472 42 1 -0.000002633 -0.000011115 -0.000006761 43 1 0.000000926 0.000003318 0.000008191 44 1 -0.000065139 -0.000069903 0.000071949 45 1 0.000013267 0.000050390 0.000015206 46 1 -0.000011800 -0.000010161 0.000020833 47 1 -0.000025032 0.000025592 -0.000033405 48 1 -0.000000230 -0.000003351 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.030621400 RMS 0.005482946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047125126 RMS 0.002925406 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 13 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317819 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29214 -0.00002 0.00000 -0.00002 -0.00002 3.29212 R2 3.23552 0.00009 0.00000 0.00010 0.00010 3.23561 R3 2.56934 -0.00005 0.00000 -0.00005 -0.00005 2.56929 R4 2.54779 0.00005 0.00000 0.00005 0.00005 2.54785 R5 2.66528 -0.00004 0.00000 -0.00004 -0.00004 2.66524 R6 1.84167 -0.00003 0.00000 -0.00003 -0.00003 1.84164 R7 2.56812 -0.00034 0.00000 -0.00036 -0.00036 2.56776 R8 2.54896 0.00001 0.00000 0.00001 0.00001 2.54897 R9 2.73396 -0.00006 0.00000 -0.00006 -0.00006 2.73390 R10 2.50700 -0.00013 0.00000 -0.00014 -0.00014 2.50686 R11 2.56897 -0.00005 0.00000 -0.00005 -0.00005 2.56892 R12 2.50250 -0.00074 0.00000 -0.00078 -0.00078 2.50172 R13 2.47038 0.00015 0.00000 0.00016 0.00016 2.47054 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04713 0.00000 0.05000 0.05000 2.22298 R16 2.04381 -0.00004 0.00000 -0.00004 -0.00004 2.04377 R17 2.04466 -0.00003 0.00000 -0.00003 -0.00003 2.04463 R18 2.92971 -0.00003 0.00000 -0.00003 -0.00003 2.92968 R19 2.06373 0.00001 0.00000 0.00001 0.00001 2.06374 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.95387 -0.00002 0.00000 -0.00002 -0.00002 2.95385 R22 2.87210 -0.00004 0.00000 -0.00004 -0.00004 2.87205 R23 2.88823 -0.00001 0.00000 -0.00001 -0.00001 2.88822 R24 2.83474 0.00001 0.00000 0.00001 0.00001 2.83475 R25 2.06715 0.00004 0.00000 0.00004 0.00004 2.06719 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.59898 0.00004 0.00000 0.00004 0.00004 2.59902 R30 2.04179 -0.00001 0.00000 -0.00001 -0.00001 2.04178 R31 2.76551 0.00015 0.00000 0.00016 0.00016 2.76566 R32 2.68909 0.00128 0.00000 0.00135 0.00135 2.69044 R33 2.65398 -0.00016 0.00000 -0.00017 -0.00017 2.65381 R34 2.65278 -0.00016 0.00000 -0.00017 -0.00017 2.65261 R35 2.61393 0.00031 0.00000 0.00033 0.00033 2.61426 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00046 0.00000 -0.00049 -0.00049 2.65431 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65232 -0.00047 0.00000 -0.00050 -0.00050 2.65182 R40 2.61656 0.00030 0.00000 0.00032 0.00032 2.61689 R41 2.04998 0.00003 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63790 0.00003 0.00000 0.00004 0.00004 2.63794 R44 2.63782 -0.00025 0.00000 -0.00027 -0.00027 2.63755 R45 2.62001 0.00005 0.00000 0.00005 0.00005 2.62006 R46 2.04575 -0.00001 0.00000 -0.00002 -0.00002 2.04574 R47 2.62038 -0.00006 0.00000 -0.00007 -0.00007 2.62032 R48 2.62810 0.00007 0.00000 0.00007 0.00007 2.62817 R49 2.04793 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61807 -0.00002 0.00000 -0.00002 -0.00002 2.61805 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56004 -0.00001 0.00000 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-3.14055 D120 -0.00344 -0.00002 0.00000 -0.00002 -0.00002 -0.00346 D121 3.11763 -0.00010 0.00000 -0.00011 -0.00011 3.11752 D122 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D123 -0.01958 -0.00008 0.00000 -0.00008 -0.00008 -0.01966 D124 -3.13925 0.00002 0.00000 0.00003 0.00003 -3.13922 Item Value Threshold Converged? Maximum Force 0.047125 0.000002 NO RMS Force 0.002925 0.000001 NO Maximum Displacement 0.031581 0.000006 NO RMS Displacement 0.003178 0.000004 NO Predicted change in Energy=-1.953250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899034 8.120034 6.741189 2 9 0 -1.906621 10.858764 2.926872 3 9 0 2.409912 9.429746 -0.037929 4 8 0 1.154434 8.357529 4.460950 5 7 0 1.103471 11.253739 4.975965 6 7 0 2.324455 11.007078 5.518823 7 7 0 2.387488 12.861718 4.200727 8 7 0 -0.473086 7.312531 6.516598 9 7 0 3.601549 4.002355 12.065681 10 6 0 3.047307 12.001993 5.021408 11 6 0 1.165882 12.351585 4.194776 12 6 0 -0.011634 10.354997 5.180397 13 6 0 0.013770 9.147601 4.208263 14 6 0 -1.287201 8.302787 4.400790 15 6 0 -1.283930 7.074649 3.491062 16 6 0 -1.430361 7.884556 5.834263 17 6 0 -2.151332 7.400858 8.103320 18 6 0 -0.858384 7.034163 7.811109 19 6 0 2.835435 4.519265 11.337890 20 6 0 0.086482 6.392146 8.725960 21 6 0 -0.210980 6.238834 10.089840 22 6 0 0.683351 5.625509 10.948802 23 6 0 1.910505 5.149819 10.458179 24 6 0 2.221177 5.300822 9.098077 25 6 0 1.316912 5.914854 8.247824 26 6 0 0.126644 9.639675 2.774739 27 6 0 1.230256 9.297720 1.991319 28 6 0 1.332803 9.777656 0.694606 29 6 0 0.372710 10.600211 0.125118 30 6 0 -0.729922 10.952184 0.896191 31 6 0 -0.830331 10.471788 2.191765 32 1 0 4.093964 12.111517 5.270782 33 1 0 0.302743 12.741654 3.671807 34 1 0 0.993524 7.907944 5.310501 35 1 0 -2.140300 8.936804 4.142171 36 1 0 -2.700038 7.274902 9.025523 37 1 0 -1.148704 6.612510 10.488709 38 1 0 0.443733 5.514359 12.000811 39 1 0 3.168533 4.933941 8.717617 40 1 0 1.555124 6.026242 7.195650 41 1 0 2.002684 8.659588 2.401286 42 1 0 0.488590 10.955892 -0.891994 43 1 0 -1.509594 11.596944 0.507200 44 1 0 -0.932121 10.929833 5.058258 45 1 0 0.037063 9.994468 6.210469 46 1 0 -0.409228 6.452822 3.695776 47 1 0 -2.181530 6.473298 3.650931 48 1 0 -1.255526 7.373125 2.439888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799431 0.000000 3 F 8.709574 5.428129 0.000000 4 O 4.656877 4.240240 4.792263 0.000000 5 N 5.381093 3.662710 5.492983 2.942086 0.000000 6 N 6.092129 4.964093 5.776916 3.083529 1.358801 7 N 7.542203 4.906517 5.453910 4.677162 2.198929 8 N 2.566657 5.245658 7.467000 2.822504 4.515772 9 N 9.357514 12.683379 13.318180 9.098782 10.444474 10 C 7.306587 5.498678 5.711358 4.144779 2.083374 11 C 6.396388 3.643676 5.291554 4.002932 1.348858 12 C 3.970921 2.987161 5.826740 2.422230 1.446716 13 C 3.994501 2.873664 4.883773 1.410382 2.492514 14 C 2.847608 3.014819 5.885653 2.442990 3.841127 15 C 3.776866 3.876284 5.625364 2.920974 5.036806 16 C 1.742115 4.186366 7.184563 2.964939 4.302136 17 C 1.712213 6.229977 9.549935 5.011005 5.934541 18 C 2.547175 6.291435 8.833344 4.126294 5.449013 19 C 8.184090 11.550826 12.397707 8.052971 9.424804 20 C 3.979726 7.586340 9.561960 4.815969 6.223489 21 C 4.688071 8.690631 10.937216 6.167465 7.282085 22 C 6.063015 9.922010 11.754211 7.055358 8.217558 23 C 6.765343 10.192306 11.346165 6.843085 8.244017 24 C 6.302337 9.274331 10.027474 5.655470 7.326547 25 C 4.990688 7.946442 9.066577 4.509266 6.265326 26 C 5.215051 2.375603 3.628840 2.354476 2.899101 27 C 6.403066 3.626585 2.350928 2.643632 3.570742 28 C 7.564213 4.079911 1.348262 4.029134 4.534473 29 C 7.786398 3.621053 2.355156 4.943699 4.948922 30 C 6.847636 2.348832 3.612333 4.794845 4.482947 31 C 5.523363 1.359608 4.068975 3.682198 3.478908 32 H 8.185112 6.562800 6.181451 4.836226 3.125021 33 H 6.405611 2.996915 5.401021 4.535270 2.134452 34 H 4.152573 4.774921 5.738270 0.974555 3.364275 35 H 2.828017 2.285933 6.198440 3.360425 4.072523 36 H 2.443774 7.118084 10.625493 6.071603 6.833501 37 H 4.402294 8.705544 11.463449 6.684566 7.550076 38 H 6.754795 10.789958 12.811220 8.089389 9.095284 39 H 7.132519 9.715629 9.871543 5.822093 7.629174 40 H 4.942674 7.318430 8.039848 3.615804 5.697168 41 H 6.569073 4.516114 2.590124 2.247885 3.763931 42 H 8.819499 4.508903 2.598081 5.987390 5.907599 43 H 7.272006 2.560733 4.511810 5.763939 5.188039 44 H 3.820468 2.344677 6.276190 3.365596 2.062843 45 H 3.523611 3.912407 6.707592 2.643654 2.060822 46 H 4.272385 4.716537 5.545284 2.580396 5.193837 47 H 3.574388 4.453330 6.590114 3.916008 5.949753 48 H 4.664781 3.579212 4.879006 3.295702 5.201511 6 7 8 9 10 6 N 0.000000 7 N 2.276190 0.000000 8 N 4.740408 6.658799 0.000000 9 N 9.672562 11.908810 7.638863 0.000000 10 C 1.326571 1.359414 6.051430 10.673479 0.000000 11 C 2.214293 1.323855 5.785252 11.730015 2.084537 12 C 2.448889 3.605438 3.354843 10.040831 3.477785 13 C 3.242605 4.407862 2.988800 10.054090 4.243948 14 C 4.648360 5.858943 2.473870 10.057044 5.732124 15 C 5.709313 6.890072 3.141326 10.335908 6.736489 16 C 4.893699 6.482017 1.307352 8.900684 6.137061 17 C 6.302152 8.102598 2.311277 7.768253 7.595687 18 C 5.582929 7.584915 1.379022 6.869078 6.907690 19 C 8.730083 10.988006 6.480239 1.176353 9.794592 20 C 6.049119 8.223607 2.457947 5.405602 7.345785 21 C 7.075222 9.235598 3.740265 4.841607 8.337831 22 C 7.819155 10.040085 4.881375 3.521068 9.021188 23 C 7.673075 9.942666 5.088702 2.600070 8.820606 24 C 6.736696 9.009930 4.239111 3.521096 7.887167 25 C 5.864583 8.110736 2.855650 4.842855 7.103329 26 C 3.772289 4.186456 4.447110 11.409467 4.377024 27 C 4.069700 4.350028 5.226902 11.625691 4.449293 28 C 5.076211 4.787137 6.575231 12.953866 5.158335 29 C 5.750383 5.077828 7.237073 14.019064 5.752575 30 C 5.540845 4.927933 6.700896 13.849883 5.690955 31 C 4.616116 4.483531 5.367747 12.609097 5.038301 32 H 2.100589 2.149391 6.740940 10.591111 1.081515 33 H 3.241535 2.154143 6.178198 12.558447 3.146610 34 H 3.379261 5.264466 1.990007 8.227264 4.589426 35 H 5.110307 5.992432 3.325022 10.958997 6.089310 36 H 7.174372 8.965159 3.354912 7.724125 8.450461 37 H 7.488313 9.544421 4.089518 5.644878 8.748966 38 H 8.701910 10.890508 5.843849 3.501737 9.878261 39 H 6.915760 9.157618 4.874788 3.502126 7.977093 40 H 5.311529 7.509069 2.495854 5.656958 6.531733 41 H 3.915774 4.587370 4.987965 10.846507 4.373551 42 H 6.668703 5.759669 8.311807 15.031418 6.527609 43 H 6.337526 5.516252 7.452745 14.744492 6.427090 44 H 3.289890 3.935396 3.927129 10.846570 4.121496 45 H 2.595364 4.217189 2.747135 9.104641 3.808620 46 H 5.615850 7.010745 2.949613 9.599293 6.670699 47 H 6.659436 7.873380 3.440224 10.505121 7.732102 48 H 5.958332 6.818853 4.151560 11.296422 6.826788 11 12 13 14 15 11 C 0.000000 12 C 2.518800 0.000000 13 C 3.404857 1.550321 0.000000 14 C 4.738441 2.538981 1.563108 0.000000 15 C 5.860277 3.902983 2.548634 1.528378 0.000000 16 C 5.420585 2.922910 2.514891 1.500085 2.483543 17 C 7.126733 4.674262 4.786466 3.907547 4.704437 18 C 6.741698 4.320367 4.267057 3.663818 4.341145 19 C 10.731110 8.948536 8.956276 8.912604 9.223441 20 C 7.563838 5.318349 5.292203 4.923885 5.454173 21 C 8.603095 6.409771 6.565393 6.146823 6.737484 22 C 9.544098 7.491700 7.634681 7.343524 7.847809 23 C 9.573407 7.657904 7.657763 7.540457 7.902539 24 C 8.652703 6.773356 6.601563 6.586730 6.846230 25 C 7.607990 5.557789 5.335437 5.223342 5.544033 26 C 3.232797 2.513563 1.519825 2.535798 3.013668 27 C 3.766359 3.581947 2.533222 3.623954 3.675923 28 C 4.347892 4.718385 3.805601 4.772365 4.687611 29 C 4.500950 5.075795 4.348676 5.129799 5.148167 30 C 4.053771 4.384859 3.844400 4.428553 4.698463 31 C 3.395667 3.100939 2.555825 3.129391 3.665307 32 H 3.128752 4.466483 5.153807 6.649831 7.580184 33 H 1.081970 2.840917 3.645340 4.771047 5.887712 34 H 4.584811 2.648648 1.926551 2.487003 3.031755 35 H 4.753350 2.760508 2.165369 1.093910 2.150566 36 H 8.003384 5.612441 5.837616 4.943764 5.716268 37 H 8.826544 6.593733 6.871830 6.319729 7.014195 38 H 10.402083 8.375988 8.608666 8.278392 8.822423 39 H 8.915613 7.212020 6.931215 7.059581 7.191936 40 H 7.011899 5.025346 4.587280 4.590502 4.783656 41 H 4.188997 3.828231 2.731136 3.866352 3.808081 42 H 5.318074 6.122518 5.432125 6.181098 6.116948 43 H 4.617994 5.062122 4.692311 5.104995 5.422684 44 H 2.677423 1.092085 2.189418 2.731248 4.176400 45 H 3.300492 1.092429 2.174064 2.808985 4.203039 46 H 6.125796 4.193942 2.775501 2.165699 1.092557 47 H 6.786398 4.702691 3.504549 2.170056 1.092184 48 H 5.807574 4.236652 2.808386 2.170349 1.093097 16 17 18 19 20 16 C 0.000000 17 C 2.429482 0.000000 18 C 2.226712 1.375343 0.000000 19 C 7.733829 6.605593 5.692731 0.000000 20 C 3.590266 2.532389 1.463526 4.229256 0.000000 21 C 4.722841 3.010237 2.498858 3.714188 1.404335 22 C 5.977423 4.391362 3.769134 2.450842 2.425905 23 C 6.326198 5.206828 4.269014 1.423722 2.805534 24 C 5.537319 4.951619 3.760912 2.450491 2.426187 25 C 4.153614 3.775951 2.485052 3.715116 1.403701 26 C 3.855567 6.212508 5.755345 10.338458 6.779756 27 C 4.883046 7.238079 6.584533 10.619258 7.423340 28 C 6.134735 8.525105 7.935532 11.966122 8.804410 29 C 6.574206 8.958703 8.561937 12.991119 9.579364 30 C 5.855383 8.159352 7.948804 12.771973 9.097568 31 C 4.507948 6.791328 6.587494 11.511819 7.757559 32 H 6.978745 8.319694 7.533827 9.799795 7.791622 33 H 5.592072 7.361039 7.145453 11.523500 8.118343 34 H 2.479938 4.236401 3.232042 7.155781 3.845221 35 H 2.115281 4.248523 4.327177 9.800559 5.696048 36 H 3.488251 1.080463 2.219109 6.601669 2.938314 37 H 4.833353 2.704965 2.726100 4.579972 2.163685 38 H 6.867050 5.048136 4.643158 2.673932 3.409221 39 H 6.178162 5.896101 4.631279 2.673713 3.409614 40 H 3.770919 4.056014 2.686953 4.590025 2.152357 41 H 4.916484 7.166132 6.331975 9.884263 6.986746 42 H 7.639241 10.026122 9.640451 14.018128 10.653380 43 H 6.493512 8.701724 8.636558 13.648321 9.858265 44 H 3.181845 4.817940 4.770731 9.732607 5.922853 45 H 2.597420 3.885713 3.482425 8.006196 4.393957 46 H 2.768701 4.833234 4.180391 8.524576 5.054914 47 H 2.706076 4.548082 4.401405 9.384962 5.559351 48 H 3.437137 5.733908 5.396539 10.200731 6.502154 21 22 23 24 25 21 C 0.000000 22 C 1.383406 0.000000 23 C 2.412950 1.404599 0.000000 24 C 2.789060 2.428069 1.403282 0.000000 25 C 2.415044 2.789337 2.413152 1.384796 0.000000 26 C 8.074058 9.123528 9.076135 7.949674 6.726492 27 C 8.776104 9.696430 9.452807 8.213594 7.113027 28 C 10.157605 11.081997 10.820258 9.562927 8.483667 29 C 10.893025 11.916220 11.783198 10.583683 9.424566 30 C 10.344474 11.464109 11.492211 10.388350 9.143890 31 C 8.982265 10.122418 10.206328 9.151379 7.877319 32 H 8.731796 9.270410 8.952197 8.033746 7.414407 33 H 9.151051 10.185237 10.309012 9.406954 8.280922 34 H 5.203733 6.090661 5.911573 4.759196 3.564387 35 H 6.809998 8.078855 8.404894 7.536833 6.159617 36 H 2.898554 4.226916 5.274996 5.302887 4.311662 37 H 1.085383 2.131263 3.391041 3.874337 3.404049 38 H 2.146002 1.084663 2.159634 3.410392 3.873983 39 H 3.873867 3.410657 2.158424 1.084819 2.147416 40 H 3.397154 3.873852 3.396838 2.142216 1.084538 41 H 8.359080 9.165496 8.788658 7.495069 6.495064 42 H 11.972498 12.986738 12.828046 11.609616 10.470647 43 H 11.055439 12.226778 12.340360 11.285520 10.009622 44 H 6.916815 8.089754 8.405251 7.612437 6.354643 45 H 5.405167 6.477445 6.709952 5.927812 4.736252 46 H 6.400715 7.381366 7.266986 6.118087 4.897970 47 H 6.737773 7.885760 8.052017 7.101403 5.803653 48 H 7.803810 8.900282 8.902799 7.791879 6.517370 26 27 28 29 30 26 C 0.000000 27 C 1.395937 0.000000 28 C 2.408487 1.386477 0.000000 29 C 2.829076 2.431989 1.386611 0.000000 30 C 2.446493 2.789060 2.382223 1.390769 0.000000 31 C 1.395733 2.380049 2.720745 2.394751 1.385415 32 H 5.299044 5.183932 5.832007 6.527606 6.614452 33 H 3.233886 3.942715 4.325510 4.143631 3.460151 34 H 3.190684 3.606175 4.991736 5.875535 5.632388 35 H 2.739148 4.014608 4.965399 5.021839 4.072752 36 H 7.256348 8.307770 9.588105 9.985824 9.137275 37 H 8.384246 9.223636 10.587752 11.208055 10.536819 38 H 10.111339 10.729510 12.115957 12.919095 12.420144 39 H 8.167914 8.248793 9.549879 10.665566 10.610933 40 H 5.885738 6.155743 7.509068 8.503630 8.316822 41 H 2.149318 1.082558 2.147457 3.406431 3.871491 42 H 3.912590 3.407799 2.149008 1.083722 2.163883 43 H 3.413196 3.872443 3.379962 2.163915 1.083936 44 H 2.828418 4.092161 5.049639 5.113424 4.167035 45 H 3.455162 4.439639 5.670158 6.124629 5.454084 46 H 3.360283 3.699531 4.805852 5.528279 5.308934 47 H 4.015137 4.729901 5.657665 5.998909 5.454922 48 H 2.675774 3.175594 3.940460 4.292249 3.933055 31 32 33 34 35 31 C 0.000000 32 H 6.034711 0.000000 33 H 2.937120 4.162590 0.000000 34 H 4.430153 5.223440 5.150461 0.000000 35 H 2.806471 7.086509 4.546052 3.499200 0.000000 36 H 7.772781 9.146004 8.219754 5.276791 5.188675 37 H 9.156128 9.216909 9.281340 5.751620 6.831116 38 H 11.064209 10.106432 11.028417 7.126834 8.952573 39 H 9.446978 8.015902 9.727967 5.018346 8.071018 40 H 7.105782 6.868872 7.686527 2.722128 5.608143 41 H 3.369561 4.952098 4.600793 3.169686 4.502428 42 H 3.388728 7.232842 4.904260 6.929350 6.027487 43 H 2.136617 7.372677 3.822259 6.553321 4.548313 44 H 2.904642 5.167502 2.594192 3.592151 2.504211 45 H 4.138863 4.671548 3.749990 2.465429 3.183931 46 H 4.311782 7.401366 6.329051 2.586974 3.060400 47 H 4.465739 8.590417 6.742725 3.859191 2.512346 48 H 3.137526 7.686571 5.724241 3.685740 2.475013 36 37 38 39 40 36 H 0.000000 37 H 2.233005 0.000000 38 H 4.672809 2.455248 0.000000 39 H 6.325743 4.959122 4.305900 0.000000 40 H 4.797290 4.301004 4.958506 2.472366 0.000000 41 H 8.240963 8.917859 10.221236 7.425341 5.488237 42 H 11.048718 12.290895 13.994167 11.652923 9.531470 43 H 9.625956 11.162677 13.149768 11.562501 9.228249 44 H 5.676552 6.940892 8.911755 8.133695 5.899156 45 H 4.776221 5.580952 7.332450 6.457618 4.361412 46 H 5.859166 6.834930 8.401301 6.350296 4.036059 47 H 5.458723 6.916742 8.805229 7.527556 5.169862 48 H 6.742911 8.085386 9.887049 8.058027 5.686046 41 42 43 44 45 41 H 0.000000 42 H 4.290826 0.000000 43 H 4.954969 2.522187 0.000000 44 H 4.563617 6.117564 4.635800 0.000000 45 H 4.489482 7.181448 6.122692 1.772516 0.000000 46 H 3.516084 6.490867 6.151407 4.708864 4.366476 47 H 4.883557 6.918190 6.048660 4.837592 4.885901 48 H 3.503200 5.194189 4.651933 4.428389 4.770693 46 47 48 46 H 0.000000 47 H 1.772987 0.000000 48 H 1.772126 1.770253 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392943 0.0704178 0.0646841 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1593318763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000331 -0.000248 0.000351 Rot= 1.000000 0.000000 -0.000016 -0.000010 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3274 3020. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3605 3355. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28974240 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030544 -0.000033757 0.000005986 2 9 0.000097924 0.000102693 0.000055808 3 9 0.000021612 0.000007243 -0.000010287 4 8 -0.000088430 -0.000063714 0.000139059 5 7 -0.000123830 0.000428180 0.000383720 6 7 -0.000025432 -0.000090405 -0.000010314 7 7 -0.000190193 -0.000066768 -0.000066081 8 7 0.000064571 0.000056870 0.000044263 9 7 -0.010180058 0.006649678 -0.009628767 10 6 -0.000101804 -0.000154945 -0.000233159 11 6 0.000159471 0.000291946 0.000287343 12 6 0.000097877 -0.000235086 -0.000265889 13 6 0.000133483 0.000217084 -0.000010294 14 6 -0.000025372 -0.000250840 -0.000166065 15 6 -0.000012346 0.000040979 -0.000046750 16 6 0.000076855 0.000067749 0.000008164 17 6 -0.000031910 0.000012492 0.000003161 18 6 0.000026877 -0.000066288 -0.000013283 19 6 0.009985379 -0.006300487 0.009401753 20 6 -0.000035343 0.000046223 -0.000041176 21 6 0.000024053 -0.000005894 0.000069178 22 6 -0.000182334 0.000057714 0.000078938 23 6 0.000269594 -0.000381164 0.000297992 24 6 0.000056966 0.000007692 -0.000205179 25 6 0.000071344 -0.000008496 0.000006314 26 6 -0.000125221 -0.000254835 -0.000132111 27 6 -0.000041203 -0.000069351 -0.000012246 28 6 0.000000414 0.000051280 -0.000009958 29 6 0.000036139 -0.000011828 -0.000003657 30 6 -0.000008095 0.000012026 0.000032926 31 6 0.000064643 -0.000023497 0.000047556 32 1 -0.000010827 -0.000014370 -0.000020462 33 1 0.000071096 -0.000131162 -0.000191980 34 1 0.000044524 0.000085523 0.000025365 35 1 0.000009759 0.000092230 0.000107402 36 1 0.000004464 0.000013383 0.000003576 37 1 -0.000006235 -0.000034626 -0.000000567 38 1 0.000003839 -0.000002894 -0.000007654 39 1 -0.000010804 -0.000009887 -0.000000740 40 1 -0.000002555 -0.000018717 0.000001656 41 1 -0.000002852 0.000007873 -0.000004340 42 1 -0.000005673 -0.000009846 -0.000005137 43 1 0.000001241 0.000004026 0.000005514 44 1 -0.000063639 -0.000077984 0.000074380 45 1 0.000018174 0.000050202 0.000016003 46 1 -0.000012124 -0.000009937 0.000020172 47 1 -0.000023315 0.000023730 -0.000034064 48 1 -0.000000156 -0.000000037 0.000003930 ------------------------------------------------------------------- Cartesian Forces: Max 0.010180058 RMS 0.001806748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015509939 RMS 0.000964138 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00319985 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29212 0.00002 0.00000 0.00007 0.00007 3.29219 R2 3.23561 -0.00001 0.00000 -0.00004 -0.00004 3.23558 R3 2.56929 -0.00002 0.00000 -0.00006 -0.00006 2.56922 R4 2.54785 0.00002 0.00000 0.00007 0.00007 2.54792 R5 2.66524 -0.00002 0.00000 -0.00006 -0.00006 2.66518 R6 1.84164 -0.00002 0.00000 -0.00008 -0.00008 1.84156 R7 2.56776 -0.00013 0.00000 -0.00041 -0.00041 2.56735 R8 2.54897 0.00003 0.00000 0.00009 0.00009 2.54906 R9 2.73390 -0.00003 0.00000 -0.00009 -0.00009 2.73381 R10 2.50686 -0.00003 0.00000 -0.00009 -0.00009 2.50676 R11 2.56892 -0.00001 0.00000 -0.00003 -0.00003 2.56889 R12 2.50172 -0.00028 0.00000 -0.00090 -0.00090 2.50083 R13 2.47054 0.00003 0.00000 0.00011 0.00011 2.47064 R14 2.60597 -0.00001 0.00000 -0.00002 -0.00002 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04377 -0.00002 0.00000 -0.00005 -0.00005 2.04372 R17 2.04463 -0.00001 0.00000 -0.00004 -0.00004 2.04459 R18 2.92968 -0.00001 0.00000 -0.00003 -0.00003 2.92965 R19 2.06374 0.00000 0.00000 0.00001 0.00001 2.06375 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.95385 0.00000 0.00000 0.00001 0.00001 2.95386 R22 2.87205 -0.00002 0.00000 -0.00007 -0.00007 2.87198 R23 2.88822 -0.00001 0.00000 -0.00003 -0.00003 2.88818 R24 2.83475 -0.00000 0.00000 -0.00000 -0.00000 2.83475 R25 2.06719 0.00002 0.00000 0.00007 0.00007 2.06726 R26 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06565 -0.00000 0.00000 -0.00001 -0.00001 2.06564 R29 2.59902 0.00003 0.00000 0.00011 0.00011 2.59913 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.76566 -0.00003 0.00000 -0.00010 -0.00010 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65381 0.00007 0.00000 0.00021 0.00021 2.65402 R34 2.65261 0.00007 0.00000 0.00022 0.00022 2.65283 R35 2.61426 -0.00005 0.00000 -0.00016 -0.00016 2.61410 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65431 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00052 0.00052 2.65234 R40 2.61689 -0.00004 0.00000 -0.00013 -0.00013 2.61675 R41 2.05001 -0.00001 0.00000 -0.00002 -0.00002 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63794 0.00001 0.00000 0.00005 0.00005 2.63799 R44 2.63755 -0.00012 0.00000 -0.00038 -0.00038 2.63717 R45 2.62006 0.00002 0.00000 0.00007 0.00007 2.62013 R46 2.04574 -0.00001 0.00000 -0.00002 -0.00002 2.04571 R47 2.62032 -0.00003 0.00000 -0.00008 -0.00008 2.62023 R48 2.62817 0.00003 0.00000 0.00010 0.00010 2.62827 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61805 -0.00001 0.00000 -0.00003 -0.00003 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56003 -0.00000 0.00000 -0.00001 -0.00001 1.56002 A2 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85570 A3 1.91511 0.00006 0.00000 0.00020 0.00020 1.91531 A4 2.12161 -0.00005 0.00000 -0.00017 -0.00017 2.12144 A5 2.24353 -0.00002 0.00000 -0.00007 -0.00007 2.24346 A6 1.77592 -0.00013 0.00000 -0.00044 -0.00044 1.77549 A7 1.77920 -0.00005 0.00000 -0.00017 -0.00017 1.77903 A8 1.95376 -0.00002 0.00000 -0.00005 -0.00005 1.95371 A9 2.02217 0.00010 0.00000 0.00032 0.00032 2.02248 A10 2.11394 -0.00005 0.00000 -0.00016 -0.00016 2.11378 A11 2.14704 -0.00005 0.00000 -0.00015 -0.00015 2.14689 A12 1.93234 0.00003 0.00000 0.00008 0.00008 1.93243 A13 2.13702 0.00000 0.00000 0.00001 0.00001 2.13703 A14 2.21353 -0.00002 0.00000 -0.00007 -0.00008 2.21345 A15 1.96338 0.00000 0.00000 0.00001 0.00001 1.96339 A16 1.88270 -0.00002 0.00000 -0.00007 -0.00007 1.88263 A17 1.87958 0.00004 0.00000 0.00014 0.00014 1.87973 A18 1.93223 -0.00001 0.00000 -0.00002 -0.00002 1.93221 A19 1.91082 0.00001 0.00000 0.00004 0.00004 1.91086 A20 1.89309 -0.00003 0.00000 -0.00010 -0.00010 1.89299 A21 1.91472 0.00001 0.00000 0.00003 0.00003 1.91475 A22 1.92655 0.00001 0.00000 0.00003 0.00003 1.92659 A23 1.86533 0.00001 0.00000 0.00003 0.00003 1.86536 A24 1.90715 -0.00002 0.00000 -0.00008 -0.00008 1.90707 A25 1.91826 0.00004 0.00000 0.00013 0.00013 1.91838 A26 1.93155 -0.00004 0.00000 -0.00014 -0.00014 1.93141 A27 1.93821 0.00001 0.00000 0.00003 0.00003 1.93824 A28 1.92604 0.00000 0.00000 0.00001 0.00001 1.92605 A29 1.88253 -0.00004 0.00000 -0.00012 -0.00012 1.88241 A30 1.92300 0.00001 0.00000 0.00004 0.00004 1.92304 A31 1.90358 0.00001 0.00000 0.00003 0.00003 1.90362 A32 1.88924 -0.00000 0.00000 -0.00000 -0.00000 1.88923 A33 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A34 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89354 0.00001 0.00000 0.00003 0.00003 1.89356 A37 1.89103 0.00001 0.00000 0.00003 0.00003 1.89106 A38 1.88858 -0.00001 0.00000 -0.00004 -0.00004 1.88854 A39 1.98748 0.00001 0.00000 0.00002 0.00002 1.98750 A40 2.14152 -0.00001 0.00000 -0.00005 -0.00005 2.14148 A41 2.15418 0.00001 0.00000 0.00002 0.00002 2.15421 A42 1.93210 0.00000 0.00000 0.00001 0.00001 1.93211 A43 2.10158 -0.00000 0.00000 -0.00001 -0.00001 2.10157 A44 2.24937 0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99137 0.00001 0.00000 0.00003 0.00003 1.99140 A46 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08857 A47 2.20320 -0.00000 0.00000 -0.00002 -0.00002 2.20318 A48 2.11558 -0.00002 0.00000 -0.00006 -0.00006 2.11552 A49 2.09688 -0.00002 0.00000 -0.00005 -0.00005 2.09683 A50 2.07072 0.00004 0.00000 0.00011 0.00011 2.07084 A51 2.11120 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09708 0.00000 0.00000 0.00001 0.00001 2.09709 A53 2.07485 -0.00001 0.00000 -0.00004 -0.00004 2.07481 A54 2.09216 -0.00003 0.00000 -0.00011 -0.00011 2.09205 A55 2.09998 0.00002 0.00000 0.00006 0.00006 2.10004 A56 2.09103 0.00002 0.00000 0.00005 0.00005 2.09108 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09636 A58 2.09753 -0.00000 0.00000 -0.00001 -0.00001 2.09752 A59 2.08924 0.00002 0.00000 0.00006 0.00006 2.08930 A60 2.09237 -0.00004 0.00000 -0.00012 -0.00012 2.09225 A61 2.09078 0.00002 0.00000 0.00006 0.00006 2.09084 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10010 A63 2.11066 0.00001 0.00000 0.00002 0.00002 2.11068 A64 2.08067 0.00000 0.00000 0.00001 0.00001 2.08068 A65 2.09184 -0.00001 0.00000 -0.00003 -0.00003 2.09181 A66 2.10453 0.00004 0.00000 0.00011 0.00011 2.10464 A67 2.13657 -0.00005 0.00000 -0.00015 -0.00015 2.13642 A68 2.04170 0.00001 0.00000 0.00003 0.00003 2.04174 A69 2.09273 0.00000 0.00000 0.00001 0.00001 2.09274 A70 2.08974 0.00000 0.00000 0.00001 0.00001 2.08975 A71 2.10071 -0.00000 0.00000 -0.00001 -0.00001 2.10070 A72 2.06907 0.00001 0.00000 0.00004 0.00004 2.06911 A73 2.07497 0.00001 0.00000 0.00002 0.00002 2.07499 A74 2.13915 -0.00002 0.00000 -0.00006 -0.00006 2.13909 A75 2.06165 -0.00001 0.00000 -0.00003 -0.00003 2.06162 A76 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A77 2.12006 0.00001 0.00000 0.00002 0.00002 2.12008 A78 2.08079 0.00000 0.00000 0.00001 0.00001 2.08080 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08257 -0.00000 0.00000 -0.00001 -0.00001 2.08256 A81 2.07902 -0.00003 0.00000 -0.00011 -0.00011 2.07891 A82 2.05363 0.00002 0.00000 0.00007 0.00007 2.05370 A83 2.15033 0.00001 0.00000 0.00004 0.00004 2.15037 A84 3.14153 -0.00001 0.00000 -0.00003 -0.00003 3.14150 A85 3.13674 0.00034 0.00000 0.00109 0.00109 3.13783 D1 0.00007 -0.00001 0.00000 -0.00005 -0.00005 0.00003 D2 3.14103 -0.00006 0.00000 -0.00019 -0.00019 3.14084 D3 0.00484 -0.00000 0.00000 -0.00002 -0.00002 0.00483 D4 -3.12015 0.00000 0.00000 0.00001 0.00001 -3.12014 D5 1.25008 -0.00008 0.00000 -0.00026 -0.00026 1.24982 D6 -0.85250 -0.00006 0.00000 -0.00021 -0.00021 -0.85271 D7 -2.95409 -0.00002 0.00000 -0.00008 -0.00008 -2.95417 D8 0.00747 -0.00007 0.00000 -0.00023 -0.00023 0.00724 D9 3.07339 -0.00023 0.00000 -0.00073 -0.00073 3.07265 D10 -0.00902 0.00006 0.00000 0.00019 0.00019 -0.00883 D11 -3.12617 -0.00017 0.00000 -0.00056 -0.00056 -3.12673 D12 -3.06815 0.00023 0.00000 0.00074 0.00074 -3.06741 D13 0.09789 -0.00000 0.00000 -0.00001 -0.00001 0.09788 D14 -1.43598 0.00010 0.00000 0.00033 0.00033 -1.43565 D15 2.71113 0.00012 0.00000 0.00040 0.00040 2.71153 D16 0.67114 0.00015 0.00000 0.00048 0.00048 0.67162 D17 1.61449 -0.00008 0.00000 -0.00026 -0.00026 1.61423 D18 -0.52158 -0.00006 0.00000 -0.00020 -0.00020 -0.52178 D19 -2.56158 -0.00003 0.00000 -0.00011 -0.00011 -2.56169 D20 -0.00387 0.00006 0.00000 0.00021 0.00021 -0.00366 D21 3.12934 0.00003 0.00000 0.00011 0.00011 3.12946 D22 -0.00124 -0.00003 0.00000 -0.00010 -0.00010 -0.00134 D23 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13429 D24 0.00608 -0.00002 0.00000 -0.00006 -0.00006 0.00602 D25 3.12190 0.00023 0.00000 0.00073 0.00073 3.12263 D26 -0.00500 0.00003 0.00000 0.00009 0.00009 -0.00490 D27 3.13724 0.00007 0.00000 0.00024 0.00024 3.13748 D28 0.00893 -0.00003 0.00000 -0.00011 -0.00011 0.00882 D29 -3.14101 -0.00003 0.00000 -0.00011 -0.00011 -3.14112 D30 1.11988 0.00013 0.00000 0.00043 0.00043 1.12030 D31 -3.04899 0.00014 0.00000 0.00044 0.00044 -3.04855 D32 -0.92628 0.00009 0.00000 0.00030 0.00030 -0.92598 D33 -3.05544 0.00010 0.00000 0.00032 0.00032 -3.05511 D34 -0.94112 0.00010 0.00000 0.00033 0.00033 -0.94078 D35 1.18159 0.00006 0.00000 0.00019 0.00019 1.18179 D36 -0.96920 0.00007 0.00000 0.00021 0.00021 -0.96899 D37 1.14512 0.00007 0.00000 0.00022 0.00022 1.14534 D38 -3.01535 0.00003 0.00000 0.00008 0.00008 -3.01527 D39 -1.00316 -0.00007 0.00000 -0.00022 -0.00022 -1.00339 D40 1.13455 -0.00004 0.00000 -0.00014 -0.00014 1.13441 D41 -3.08811 -0.00007 0.00000 -0.00021 -0.00021 -3.08832 D42 -3.11027 -0.00007 0.00000 -0.00023 -0.00023 -3.11051 D43 -0.97256 -0.00005 0.00000 -0.00015 -0.00015 -0.97271 D44 1.08797 -0.00007 0.00000 -0.00022 -0.00022 1.08775 D45 1.05825 -0.00008 0.00000 -0.00025 -0.00025 1.05800 D46 -3.08722 -0.00005 0.00000 -0.00017 -0.00017 -3.08739 D47 -1.02669 -0.00007 0.00000 -0.00024 -0.00024 -1.02693 D48 -0.01388 0.00008 0.00000 0.00027 0.00027 -0.01361 D49 -3.12491 0.00016 0.00000 0.00051 0.00051 -3.12440 D50 2.06283 0.00012 0.00000 0.00039 0.00039 2.06323 D51 -1.04820 0.00020 0.00000 0.00064 0.00064 -1.04756 D52 -2.11228 0.00009 0.00000 0.00029 0.00029 -2.11198 D53 1.05988 0.00017 0.00000 0.00053 0.00053 1.06041 D54 1.01665 0.00003 0.00000 0.00011 0.00011 1.01676 D55 3.11300 0.00004 0.00000 0.00014 0.00014 3.11314 D56 -1.07621 0.00002 0.00000 0.00008 0.00008 -1.07613 D57 -1.12282 0.00001 0.00000 0.00004 0.00004 -1.12278 D58 0.97352 0.00002 0.00000 0.00008 0.00008 0.97360 D59 3.06750 0.00000 0.00000 0.00001 0.00001 3.06752 D60 3.08896 -0.00000 0.00000 -0.00000 -0.00000 3.08896 D61 -1.09788 0.00001 0.00000 0.00003 0.00003 -1.09784 D62 0.99610 -0.00001 0.00000 -0.00003 -0.00003 0.99607 D63 2.26510 0.00002 0.00000 0.00007 0.00007 2.26517 D64 -0.87719 -0.00003 0.00000 -0.00009 -0.00009 -0.87728 D65 -1.87147 0.00004 0.00000 0.00014 0.00014 -1.87133 D66 1.26943 -0.00001 0.00000 -0.00002 -0.00002 1.26941 D67 0.20870 0.00006 0.00000 0.00020 0.00020 0.20890 D68 -2.93359 0.00001 0.00000 0.00005 0.00005 -2.93354 D69 -0.00876 0.00002 0.00000 0.00007 0.00007 -0.00869 D70 -3.14136 0.00002 0.00000 0.00007 0.00007 -3.14129 D71 3.11445 0.00001 0.00000 0.00004 0.00004 3.11449 D72 -0.01815 0.00001 0.00000 0.00004 0.00004 -0.01811 D73 3.00678 0.00002 0.00000 0.00006 0.00006 3.00684 D74 -0.13514 0.00000 0.00000 0.00001 0.00001 -0.13513 D75 -0.14426 0.00002 0.00000 0.00006 0.00006 -0.14420 D76 2.99700 0.00000 0.00000 0.00001 0.00001 2.99702 D77 3.13625 -0.00000 0.00000 -0.00001 -0.00001 3.13624 D78 -0.01674 0.00001 0.00000 0.00003 0.00003 -0.01671 D79 -0.00502 0.00001 0.00000 0.00004 0.00004 -0.00498 D80 3.12518 0.00002 0.00000 0.00008 0.00008 3.12526 D81 -3.13783 0.00001 0.00000 0.00002 0.00002 -3.13781 D82 -0.00227 -0.00000 0.00000 -0.00001 -0.00001 -0.00228 D83 0.00344 -0.00001 0.00000 -0.00003 -0.00003 0.00341 D84 3.13900 -0.00002 0.00000 -0.00006 -0.00006 3.13894 D85 0.00314 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D86 3.13947 -0.00000 0.00000 -0.00001 -0.00001 3.13946 D87 -3.12721 -0.00001 0.00000 -0.00004 -0.00004 -3.12725 D88 0.00913 -0.00001 0.00000 -0.00005 -0.00005 0.00908 D89 3.14025 -0.00001 0.00000 -0.00004 -0.00004 3.14021 D90 0.00039 -0.00001 0.00000 -0.00004 -0.00004 0.00035 D91 0.00389 -0.00001 0.00000 -0.00004 -0.00004 0.00385 D92 -3.13597 -0.00001 0.00000 -0.00003 -0.00003 -3.13601 D93 3.14138 0.00002 0.00000 0.00005 0.00005 3.14143 D94 0.00175 0.00002 0.00000 0.00005 0.00005 0.00180 D95 -0.00194 0.00001 0.00000 0.00005 0.00005 -0.00190 D96 -3.14157 0.00001 0.00000 0.00004 0.00004 -3.14153 D97 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13553 0.00000 0.00000 0.00002 0.00002 -3.13551 D99 3.13961 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D100 0.00409 0.00001 0.00000 0.00002 0.00002 0.00411 D101 -3.11772 0.00005 0.00000 0.00017 0.00017 -3.11755 D102 0.02228 0.00004 0.00000 0.00013 0.00013 0.02242 D103 -0.00507 -0.00002 0.00000 -0.00006 -0.00006 -0.00513 D104 3.13493 -0.00003 0.00000 -0.00010 -0.00010 3.13483 D105 -0.00168 0.00005 0.00000 0.00015 0.00015 -0.00153 D106 3.11758 -0.00005 0.00000 -0.00017 -0.00017 3.11741 D107 -3.11375 0.00012 0.00000 0.00038 0.00038 -3.11336 D108 0.00551 0.00002 0.00000 0.00006 0.00006 0.00558 D109 -3.14108 -0.00001 0.00000 -0.00002 -0.00002 -3.14110 D110 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D111 0.00212 0.00001 0.00000 0.00002 0.00002 0.00213 D112 -3.13860 0.00001 0.00000 0.00004 0.00004 -3.13856 D113 -3.13851 0.00003 0.00000 0.00009 0.00009 -3.13843 D114 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D115 0.00220 0.00002 0.00000 0.00006 0.00006 0.00226 D116 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D117 -0.00188 -0.00002 0.00000 -0.00006 -0.00006 -0.00194 D118 3.13521 -0.00004 0.00000 -0.00014 -0.00014 3.13507 D119 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D120 -0.00346 -0.00002 0.00000 -0.00007 -0.00007 -0.00353 D121 3.11752 -0.00010 0.00000 -0.00032 -0.00032 3.11720 D122 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D123 -0.01966 -0.00008 0.00000 -0.00024 -0.00024 -0.01990 D124 -3.13922 0.00002 0.00000 0.00007 0.00007 -3.13915 Item Value Threshold Converged? Maximum Force 0.015510 0.000002 NO RMS Force 0.000964 0.000001 NO Maximum Displacement 0.033222 0.000006 NO RMS Displacement 0.003200 0.000004 NO Predicted change in Energy=-1.017575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898251 8.119723 6.741940 2 9 0 -1.905443 10.858986 2.928295 3 9 0 2.409719 9.428964 -0.038012 4 8 0 1.155168 8.357731 4.461692 5 7 0 1.103359 11.254257 4.976048 6 7 0 2.324425 11.007849 5.518298 7 7 0 2.386151 12.862073 4.199259 8 7 0 -0.472151 7.312379 6.517321 9 7 0 3.583968 4.012428 12.049133 10 6 0 3.046559 12.002664 5.019773 11 6 0 1.165066 12.351909 4.194452 12 6 0 -0.011252 10.355069 5.180883 13 6 0 0.014415 9.147584 4.208894 14 6 0 -1.286470 8.302644 4.401523 15 6 0 -1.283231 7.074551 3.491761 16 6 0 -1.429510 7.884420 5.835008 17 6 0 -2.150555 7.400417 8.103981 18 6 0 -0.857533 7.033782 7.811747 19 6 0 2.835574 4.518678 11.337886 20 6 0 0.087254 6.391639 8.726505 21 6 0 -0.210414 6.238045 10.090425 22 6 0 0.683735 5.624627 10.949372 23 6 0 1.911168 5.149009 10.458633 24 6 0 2.222045 5.300276 9.098320 25 6 0 1.317808 5.914447 8.248251 26 6 0 0.127086 9.639329 2.775281 27 6 0 1.230474 9.297149 1.991598 28 6 0 1.332818 9.777048 0.694814 29 6 0 0.372733 10.599737 0.125614 30 6 0 -0.729615 10.951939 0.897081 31 6 0 -0.829720 10.471544 2.192663 32 1 0 4.093365 12.112448 5.268292 33 1 0 0.301665 12.741332 3.671478 34 1 0 0.994406 7.908411 5.311364 35 1 0 -2.139597 8.936713 4.142977 36 1 0 -2.699289 7.274314 9.026144 37 1 0 -1.148210 6.611576 10.489237 38 1 0 0.444008 5.513261 12.001319 39 1 0 3.169414 4.933488 8.717841 40 1 0 1.556035 6.026046 7.196111 41 1 0 2.002893 8.658922 2.401401 42 1 0 0.488386 10.955417 -0.891526 43 1 0 -1.509239 11.596931 0.508386 44 1 0 -0.931992 10.929533 5.058847 45 1 0 0.037672 9.994716 6.211005 46 1 0 -0.408520 6.452718 3.696419 47 1 0 -2.180839 6.473208 3.651619 48 1 0 -1.254897 7.373078 2.440605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799283 0.000000 3 F 8.709559 5.428127 0.000000 4 O 4.656864 4.239684 4.792576 0.000000 5 N 5.381131 3.660932 5.493548 2.942297 0.000000 6 N 6.092202 4.962062 5.776914 3.083295 1.358585 7 N 7.541884 4.903620 5.453555 4.676889 2.198642 8 N 2.566753 5.245365 7.467094 2.822505 4.516210 9 N 9.330345 12.656962 13.297248 9.074690 10.422382 10 C 7.306426 5.495871 5.710577 4.144195 2.082798 11 C 6.396221 3.641428 5.292119 4.003121 1.348904 12 C 3.970949 2.985975 5.827147 2.422216 1.446670 13 C 3.994551 2.873096 4.883940 1.410352 2.492468 14 C 2.847604 3.014700 5.885565 2.443000 3.841013 15 C 3.776816 3.876414 5.624983 2.921148 5.036751 16 C 1.742152 4.186112 7.184544 2.964891 4.302214 17 C 1.712194 6.229727 9.550034 5.011040 5.934981 18 C 2.547212 6.291137 8.833491 4.126339 5.449651 19 C 8.183336 11.549803 12.397715 8.052585 9.425581 20 C 3.979700 7.585991 9.562215 4.816076 6.224424 21 C 4.688020 8.690358 10.937655 6.167699 7.283216 22 C 6.062888 9.921695 11.754770 7.055643 8.218845 23 C 6.765313 10.191974 11.346635 6.843298 8.245322 24 C 6.302320 9.273867 10.027654 5.655490 7.327651 25 C 4.990729 7.946052 9.066767 4.509337 6.266329 26 C 5.215003 2.375321 3.628951 2.354449 2.899048 27 C 6.403004 3.626391 2.351023 2.643775 3.571187 28 C 7.564152 4.079873 1.348300 4.029316 4.534728 29 C 7.786243 3.621093 2.355164 4.943721 4.948629 30 C 6.847394 2.348838 3.612378 4.794661 4.482094 31 C 5.523206 1.359575 4.069011 3.681912 3.478027 32 H 8.185119 6.559912 6.180017 4.835442 3.124425 33 H 6.405191 2.994473 5.401480 4.535291 2.134481 34 H 4.152587 4.774310 5.738556 0.974513 3.364371 35 H 2.828010 2.285916 6.198327 3.360398 4.072074 36 H 2.443746 7.117853 10.625602 6.071643 6.833986 37 H 4.402203 8.705271 11.463835 6.684752 7.551113 38 H 6.754658 10.789646 12.811801 8.089668 9.096604 39 H 7.132520 9.715171 9.871749 5.822150 7.630316 40 H 4.942714 7.318018 8.039973 3.615867 5.698051 41 H 6.569035 4.515860 2.590215 2.248144 3.764802 42 H 8.819312 4.508963 2.598088 5.987447 5.907278 43 H 7.271693 2.560762 4.511858 5.763689 5.186820 44 H 3.820211 2.343466 6.276680 3.365560 2.062755 45 H 3.523796 3.911373 6.707973 2.643599 2.060886 46 H 4.272337 4.716565 5.544952 2.580666 5.194036 47 H 3.574321 4.453547 6.589620 3.916195 5.949664 48 H 4.664716 3.579470 4.878485 3.295868 5.201288 6 7 8 9 10 6 N 0.000000 7 N 2.276361 0.000000 8 N 4.740821 6.659009 0.000000 9 N 9.652677 11.889975 7.612012 0.000000 10 C 1.326522 1.359399 6.051672 10.655730 0.000000 11 C 2.214312 1.323381 5.785591 11.708717 2.084021 12 C 2.448542 3.605024 3.355064 10.016365 3.477173 13 C 3.242109 4.407114 2.988905 10.029002 4.242983 14 C 4.647998 5.858110 2.473932 10.030606 5.731275 15 C 5.709016 6.889145 3.141405 10.309939 6.735591 16 C 4.893685 6.481665 1.307409 8.873705 6.136753 17 C 6.302759 8.102977 2.311337 7.741282 7.596249 18 C 5.583725 7.585548 1.379013 6.841853 6.908461 19 C 8.731450 10.989732 6.479480 1.149894 9.796586 20 C 6.050366 8.224804 2.457884 5.378431 7.347172 21 C 7.076778 9.237193 3.740291 4.815314 8.339677 22 C 7.820966 10.042055 4.881358 3.495714 9.023438 23 C 7.674875 9.944683 5.088646 2.572891 8.822862 24 C 6.738207 9.011576 4.238963 3.495810 7.889003 25 C 5.865891 8.112041 2.855572 4.816623 7.104789 26 C 3.771643 4.185351 4.447094 11.384919 4.375662 27 C 4.069501 4.349487 5.226893 11.602639 4.448350 28 C 5.075840 4.786233 6.575263 12.931321 5.157086 29 C 5.749496 5.076082 7.237021 13.995535 5.750682 30 C 5.539488 4.925545 6.700729 13.825053 5.688594 31 C 4.614770 4.481393 5.367573 12.583753 5.036111 32 H 2.100426 2.149267 6.741266 10.575898 1.081488 33 H 3.241491 2.153652 6.178280 12.536044 3.146105 34 H 3.379096 5.264266 1.990069 8.202563 4.589037 35 H 5.109658 5.991161 3.325108 10.932296 6.088106 36 H 7.175094 8.965689 3.354965 7.697902 8.451217 37 H 7.489770 9.545902 4.089536 5.619818 8.750711 38 H 8.703794 10.892616 5.843836 3.480537 9.880668 39 H 6.917294 9.159342 4.874671 3.481050 7.978975 40 H 5.312611 7.510091 2.495786 5.631962 6.532845 41 H 3.916106 4.587555 4.987967 10.824437 4.373296 42 H 6.667806 5.757860 8.311761 15.008277 6.525675 43 H 6.335867 5.513365 7.452532 14.719181 6.424370 44 H 3.289602 3.934930 3.927137 10.821476 4.120923 45 H 2.595288 4.217133 2.747487 9.080074 3.808449 46 H 5.615821 7.010197 2.949670 9.574070 6.670137 47 H 6.659194 7.872414 3.440359 10.478869 7.731262 48 H 5.957793 6.817563 4.151624 11.270865 6.825518 11 12 13 14 15 11 C 0.000000 12 C 2.518758 0.000000 13 C 3.404689 1.550303 0.000000 14 C 4.738086 2.538904 1.563115 0.000000 15 C 5.859901 3.902930 2.548652 1.528361 0.000000 16 C 5.420490 2.922917 2.514905 1.500084 2.483565 17 C 7.127064 4.674515 4.786584 3.907538 4.704361 18 C 6.742271 4.320716 4.267201 3.663827 4.341102 19 C 10.732137 8.948551 8.955905 8.911945 9.222728 20 C 7.564787 5.318826 5.292386 4.923873 5.454094 21 C 8.604288 6.410394 6.565696 6.146875 6.737436 22 C 9.545520 7.492366 7.635002 7.343556 7.847751 23 C 9.574884 7.658551 7.658035 7.540483 7.902481 24 C 8.653938 6.773836 6.601658 6.586637 6.846058 25 C 7.609043 5.558262 5.335580 5.223320 5.543956 26 C 3.232575 2.513631 1.519788 2.535652 3.013374 27 C 3.766750 3.582264 2.533293 3.623781 3.675479 28 C 4.348047 4.718627 3.805676 4.772235 4.687228 29 C 4.500371 5.075732 4.348600 5.129619 5.147824 30 C 4.052455 4.384433 3.844136 4.428314 4.698190 31 C 3.394422 3.100470 2.555508 3.129187 3.665090 32 H 3.128163 4.465859 5.152725 6.648948 7.579198 33 H 1.081949 2.840858 3.645045 4.770439 5.886985 34 H 4.584898 2.648491 1.926492 2.487092 3.032146 35 H 4.752580 2.760224 2.165312 1.093945 2.150602 36 H 8.003779 5.612721 5.837742 4.943748 5.716164 37 H 8.827627 6.594319 6.872099 6.319739 7.014076 38 H 10.403567 8.376677 8.608992 8.278412 8.822333 39 H 8.916919 7.212507 6.931323 7.059513 7.191809 40 H 7.012799 5.025731 4.587380 4.590474 4.783618 41 H 4.189886 3.828735 2.731276 3.866177 3.807587 42 H 5.317449 6.122435 5.432053 6.180913 6.116612 43 H 4.616165 5.061464 4.691970 5.104750 5.422502 44 H 2.677310 1.092092 2.189394 2.730985 4.176124 45 H 3.300585 1.092428 2.174079 2.809037 4.203146 46 H 6.125738 4.194019 2.775573 2.165685 1.092557 47 H 6.785932 4.702616 3.504565 2.170043 1.092185 48 H 5.806975 4.236513 2.808357 2.170320 1.093092 16 17 18 19 20 16 C 0.000000 17 C 2.429486 0.000000 18 C 2.226711 1.375401 0.000000 19 C 7.733099 6.604850 5.691962 0.000000 20 C 3.590226 2.532381 1.463472 4.228541 0.000000 21 C 4.722851 3.010185 2.498866 3.713546 1.404448 22 C 5.977390 4.391227 3.769073 2.450404 2.425950 23 C 6.326177 5.206804 4.268966 1.423000 2.805541 24 C 5.537225 4.951659 3.760865 2.450096 2.426243 25 C 4.153588 3.776038 2.485066 3.714515 1.403817 26 C 3.855468 6.212521 5.755376 10.338045 6.779834 27 C 4.882942 7.238106 6.584584 10.619004 7.423471 28 C 6.134663 8.525140 7.935608 11.965939 8.804571 29 C 6.574056 8.958626 8.561906 12.990763 9.579401 30 C 5.855138 8.159153 7.948643 12.771367 9.097444 31 C 4.507731 6.791179 6.587343 11.511129 7.757419 32 H 6.978505 8.320510 7.534812 9.802415 7.793318 33 H 5.591728 7.361103 7.145747 11.524172 8.118982 34 H 2.479949 4.236454 3.232115 7.155358 3.845349 35 H 2.115304 4.248515 4.327206 9.799902 5.696051 36 H 3.488255 1.080461 2.219163 6.600939 2.938319 37 H 4.833334 2.704887 2.726115 4.579406 2.163785 38 H 6.867012 5.048005 4.643113 2.673748 3.409286 39 H 6.178093 5.896154 4.631257 2.673602 3.409691 40 H 3.770893 4.056098 2.686978 4.589519 2.152460 41 H 4.916391 7.166197 6.332058 9.884115 6.986929 42 H 7.639084 10.026025 9.640420 14.017825 10.653427 43 H 6.493227 8.701441 8.636327 13.647605 9.858059 44 H 3.181613 4.817924 4.770837 9.732417 5.923095 45 H 2.597566 3.886140 3.482944 8.006258 4.394584 46 H 2.768710 4.833159 4.180332 8.523888 5.054828 47 H 2.706141 4.547984 4.401369 9.384204 5.559260 48 H 3.437140 5.733828 5.396498 10.200057 6.502087 21 22 23 24 25 21 C 0.000000 22 C 1.383320 0.000000 23 C 2.413024 1.404859 0.000000 24 C 2.789362 2.428579 1.403559 0.000000 25 C 2.415322 2.789641 2.413246 1.384726 0.000000 26 C 8.074279 9.123785 9.076333 7.949657 6.726513 27 C 8.776405 9.696807 9.453100 8.213629 7.113088 28 C 10.157933 11.082412 10.820600 9.563007 8.483768 29 C 10.893203 11.916467 11.783399 10.583652 9.424561 30 C 10.344464 11.464134 11.492215 10.388162 9.143739 31 C 8.982243 10.122406 10.206278 9.151141 7.877129 32 H 8.734076 9.273191 8.954948 8.035958 7.416137 33 H 9.151931 10.186325 10.310157 9.407858 8.281652 34 H 5.203954 6.090921 5.911779 4.759254 3.564518 35 H 6.810043 8.078869 8.404933 7.536777 6.159628 36 H 2.898456 4.226715 5.274965 5.302977 4.311778 37 H 1.085374 2.131153 3.391139 3.874632 3.404299 38 H 2.145949 1.084649 2.159888 3.410892 3.874273 39 H 3.874158 3.411159 2.158701 1.084807 2.147380 40 H 3.397402 3.874147 3.396964 2.142127 1.084531 41 H 8.359453 9.165966 8.789021 7.495148 6.495163 42 H 11.972684 12.987007 12.828281 11.609617 10.470666 43 H 11.055319 12.226681 12.340271 11.285269 10.009412 44 H 6.917190 8.090172 8.405695 7.612741 6.354919 45 H 5.405925 6.478210 6.710679 5.928393 4.736847 46 H 6.400675 7.381333 7.266921 6.117886 4.897869 47 H 6.737662 7.885624 8.051923 7.101247 5.803600 48 H 7.803780 8.900252 8.902765 7.791713 6.517298 26 27 28 29 30 26 C 0.000000 27 C 1.395962 0.000000 28 C 2.408546 1.386515 0.000000 29 C 2.829039 2.431944 1.386568 0.000000 30 C 2.446327 2.788951 2.382207 1.390819 0.000000 31 C 1.395530 2.379922 2.720744 2.394790 1.385400 32 H 5.297432 5.182545 5.830215 6.525223 6.611762 33 H 3.233584 3.942978 4.325596 4.143021 3.458719 34 H 3.190618 3.606269 4.991879 5.875519 5.632158 35 H 2.738999 4.014440 4.965244 5.021619 4.072471 36 H 7.256376 8.307813 9.588150 9.985750 9.137079 37 H 8.384438 9.223900 10.588033 11.208184 10.536766 38 H 10.111610 10.729905 12.116390 12.919354 12.420173 39 H 8.167909 8.248842 9.549980 10.665561 10.610772 40 H 5.885698 6.155734 7.509107 8.503575 8.316633 41 H 2.149334 1.082545 2.147474 3.406376 3.871370 42 H 3.912556 3.407778 2.148975 1.083724 2.163944 43 H 3.413001 3.872330 3.379943 2.163961 1.083933 44 H 2.828595 4.092549 5.049987 5.113498 4.166744 45 H 3.455213 4.439907 5.670374 6.124565 5.453695 46 H 3.360039 3.699122 4.805524 5.527999 5.308708 47 H 4.014823 4.729415 5.657193 5.998473 5.454590 48 H 2.675403 3.175016 3.939940 4.291817 3.932764 31 32 33 34 35 31 C 0.000000 32 H 6.032315 0.000000 33 H 2.935789 4.162007 0.000000 34 H 4.429829 5.222961 5.150363 0.000000 35 H 2.806280 7.085297 4.545019 3.499215 0.000000 36 H 7.772647 9.147084 8.219882 5.276841 5.188656 37 H 9.156088 9.219109 9.282128 5.751778 6.831115 38 H 11.064208 10.109437 11.029575 7.127074 8.952574 39 H 9.446751 8.018138 9.728936 5.018458 8.070985 40 H 7.105545 6.870139 7.687102 2.722314 5.608146 41 H 3.369402 4.951361 4.601450 3.169889 4.502274 42 H 3.388770 7.230350 4.903607 6.929369 6.027245 43 H 2.136593 7.369642 3.820232 6.553016 4.548006 44 H 2.904345 5.166949 2.594093 3.591929 2.503689 45 H 4.138454 4.671417 3.750038 2.465231 3.183805 46 H 4.311572 7.400695 6.328637 2.587526 3.060436 47 H 4.465508 8.589545 6.741854 3.859630 2.512367 48 H 3.137315 7.685137 5.723293 3.686082 2.475019 36 37 38 39 40 36 H 0.000000 37 H 2.232871 0.000000 38 H 4.672611 2.455167 0.000000 39 H 6.325836 4.959405 4.306414 0.000000 40 H 4.797394 4.301217 4.958788 2.472315 0.000000 41 H 8.241048 8.918193 10.221728 7.425432 5.488256 42 H 11.048619 12.291020 13.994445 11.652960 9.531445 43 H 9.625666 11.162504 13.149666 11.562285 9.228018 44 H 5.676567 6.941228 8.912199 8.134023 5.899353 45 H 4.776668 5.581687 7.333232 6.458179 4.361904 46 H 5.859063 6.834820 8.401235 6.350146 4.036009 47 H 5.458579 6.916538 8.805045 7.527454 5.169875 48 H 6.742800 8.085280 9.886984 8.057904 5.686006 41 42 43 44 45 41 H 0.000000 42 H 4.290803 0.000000 43 H 4.954843 2.522261 0.000000 44 H 4.564126 6.117604 4.635227 0.000000 45 H 4.489936 7.181367 6.122082 1.772456 0.000000 46 H 3.515582 6.490607 6.151265 4.708726 4.366690 47 H 4.883031 6.917739 6.048429 4.837224 4.886028 48 H 3.502588 5.193773 4.651784 4.428073 4.770706 46 47 48 46 H 0.000000 47 H 1.773003 0.000000 48 H 1.772141 1.770223 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394938 0.0704583 0.0647344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0959127371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.001127 0.000280 -0.000346 Rot= 1.000000 -0.000001 0.000010 0.000031 Ang= -0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2031 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1154. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28899844 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005002 -0.000015705 -0.000064889 2 9 0.000043365 0.000116744 0.000041091 3 9 -0.000003005 0.000012268 0.000010562 4 8 -0.000059871 -0.000053445 0.000102505 5 7 -0.000396595 0.000350631 0.000379578 6 7 0.000052556 0.000002024 -0.000097930 7 7 0.000188817 0.000030904 -0.000023223 8 7 -0.000009791 0.000089664 0.000025632 9 7 0.030615442 -0.020889633 0.029104308 10 6 0.000204639 -0.000100688 -0.000140799 11 6 -0.000259927 0.000113678 0.000223429 12 6 0.000038657 -0.000204807 -0.000268184 13 6 0.000109226 0.000187271 -0.000002209 14 6 -0.000034681 -0.000232666 -0.000156665 15 6 -0.000016249 0.000045438 -0.000048538 16 6 0.000051608 0.000066611 0.000022554 17 6 0.000063581 -0.000027274 -0.000002511 18 6 -0.000106777 -0.000007724 -0.000023699 19 6 -0.029717234 0.020455187 -0.028285971 20 6 0.000145359 -0.000068646 0.000119377 21 6 -0.000070349 0.000101485 -0.000219942 22 6 0.000581419 -0.000236471 -0.000212922 23 6 -0.001075594 0.000575166 -0.001015128 24 6 -0.000136258 -0.000083377 0.000652363 25 6 -0.000203496 0.000125637 -0.000053991 26 6 0.000012509 -0.000314292 -0.000079034 27 6 -0.000042094 -0.000066220 -0.000032437 28 6 0.000028172 0.000013210 0.000028761 29 6 -0.000020614 0.000019136 0.000004608 30 6 0.000011699 0.000015350 -0.000012551 31 6 0.000002561 0.000059980 -0.000020253 32 1 0.000015963 -0.000002903 -0.000012639 33 1 0.000036110 -0.000129049 -0.000171709 34 1 0.000031140 0.000056131 0.000062437 35 1 0.000020608 0.000072304 0.000111582 36 1 0.000009421 0.000009784 0.000003667 37 1 -0.000033345 -0.000014373 -0.000023511 38 1 -0.000000172 -0.000007056 0.000023541 39 1 0.000017739 -0.000018867 -0.000007584 40 1 -0.000025383 -0.000003132 -0.000018271 41 1 0.000003773 0.000001085 0.000002842 42 1 -0.000009520 -0.000008063 -0.000003209 43 1 0.000001274 0.000005261 0.000000984 44 1 -0.000060107 -0.000089451 0.000077273 45 1 0.000029808 0.000042490 0.000013565 46 1 -0.000010944 -0.000011299 0.000019375 47 1 -0.000021877 0.000021165 -0.000029573 48 1 0.000003435 -0.000003462 -0.000002661 ------------------------------------------------------------------- Cartesian Forces: Max 0.030615442 RMS 0.005481760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047123533 RMS 0.002924498 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315726 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29219 -0.00004 0.00000 -0.00004 -0.00004 3.29215 R2 3.23558 0.00006 0.00000 0.00006 0.00006 3.23564 R3 2.56922 0.00002 0.00000 0.00002 0.00002 2.56925 R4 2.54792 -0.00001 0.00000 -0.00001 -0.00001 2.54791 R5 2.66518 0.00001 0.00000 0.00001 0.00001 2.66518 R6 1.84156 0.00002 0.00000 0.00003 0.00003 1.84159 R7 2.56735 0.00011 0.00000 0.00012 0.00012 2.56747 R8 2.54906 0.00001 0.00000 0.00001 0.00001 2.54907 R9 2.73381 0.00002 0.00000 0.00002 0.00002 2.73383 R10 2.50676 0.00005 0.00000 0.00006 0.00006 2.50682 R11 2.56889 0.00002 0.00000 0.00002 0.00002 2.56891 R12 2.50083 0.00025 0.00000 0.00026 0.00026 2.50109 R13 2.47064 -0.00000 0.00000 -0.00000 -0.00000 2.47064 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04372 0.00001 0.00000 0.00001 0.00001 2.04373 R17 2.04459 0.00001 0.00000 0.00001 0.00001 2.04460 R18 2.92965 0.00000 0.00000 0.00000 0.00000 2.92965 R19 2.06375 -0.00001 0.00000 -0.00001 -0.00001 2.06375 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95386 0.00001 0.00000 0.00001 0.00001 2.95387 R22 2.87198 0.00001 0.00000 0.00001 0.00001 2.87200 R23 2.88818 -0.00000 0.00000 -0.00000 -0.00000 2.88818 R24 2.83475 -0.00000 0.00000 -0.00000 -0.00000 2.83475 R25 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06565 R29 2.59913 -0.00004 0.00000 -0.00005 -0.00005 2.59909 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76556 0.00012 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00019 0.00000 -0.00020 -0.00020 2.65263 R35 2.61410 0.00022 0.00000 0.00024 0.00024 2.61433 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00047 0.00000 -0.00050 -0.00050 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00049 0.00000 -0.00052 -0.00052 2.65183 R40 2.61675 0.00021 0.00000 0.00022 0.00022 2.61697 R41 2.04999 0.00002 0.00000 0.00002 0.00002 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63799 -0.00001 0.00000 -0.00001 -0.00001 2.63798 R44 2.63717 0.00007 0.00000 0.00008 0.00008 2.63725 R45 2.62013 -0.00001 0.00000 -0.00001 -0.00001 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62023 0.00002 0.00000 0.00002 0.00002 2.62026 R48 2.62827 -0.00002 0.00000 -0.00002 -0.00002 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 0.00001 0.00000 0.00001 0.00001 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85570 -0.00000 0.00000 -0.00000 -0.00000 1.85570 A3 1.91531 -0.00006 0.00000 -0.00007 -0.00007 1.91525 A4 2.12144 0.00004 0.00000 0.00004 0.00004 2.12148 A5 2.24346 0.00001 0.00000 0.00001 0.00001 2.24347 A6 1.77549 0.00012 0.00000 0.00012 0.00012 1.77561 A7 1.77903 0.00004 0.00000 0.00004 0.00004 1.77907 A8 1.95371 0.00004 0.00000 0.00004 0.00004 1.95376 A9 2.02248 -0.00008 0.00000 -0.00008 -0.00008 2.02240 A10 2.11378 0.00004 0.00000 0.00005 0.00005 2.11383 A11 2.14689 0.00004 0.00000 0.00004 0.00004 2.14693 A12 1.93243 -0.00001 0.00000 -0.00001 -0.00001 1.93241 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A14 2.21345 0.00002 0.00000 0.00002 0.00002 2.21348 A15 1.96339 0.00001 0.00000 0.00001 0.00001 1.96340 A16 1.88263 -0.00002 0.00000 -0.00002 -0.00002 1.88261 A17 1.87973 0.00004 0.00000 0.00004 0.00004 1.87977 A18 1.93221 -0.00001 0.00000 -0.00001 -0.00001 1.93221 A19 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A20 1.89299 -0.00003 0.00000 -0.00003 -0.00003 1.89296 A21 1.91475 0.00001 0.00000 0.00001 0.00001 1.91476 A22 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A23 1.86536 -0.00000 0.00000 -0.00000 -0.00000 1.86536 A24 1.90707 -0.00002 0.00000 -0.00003 -0.00003 1.90705 A25 1.91838 0.00004 0.00000 0.00004 0.00004 1.91843 A26 1.93141 -0.00002 0.00000 -0.00002 -0.00002 1.93138 A27 1.93824 0.00001 0.00000 0.00001 0.00001 1.93825 A28 1.92605 -0.00002 0.00000 -0.00002 -0.00002 1.92603 A29 1.88241 -0.00002 0.00000 -0.00003 -0.00003 1.88238 A30 1.92304 0.00002 0.00000 0.00002 0.00002 1.92306 A31 1.90362 0.00000 0.00000 0.00001 0.00001 1.90362 A32 1.88923 0.00000 0.00000 0.00000 0.00000 1.88924 A33 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93160 0.00000 0.00000 0.00000 0.00000 1.93160 A36 1.89356 0.00001 0.00000 0.00001 0.00001 1.89357 A37 1.89106 0.00000 0.00000 0.00001 0.00001 1.89107 A38 1.88854 -0.00001 0.00000 -0.00001 -0.00001 1.88852 A39 1.98750 -0.00001 0.00000 -0.00002 -0.00002 1.98749 A40 2.14148 0.00002 0.00000 0.00002 0.00002 2.14150 A41 2.15421 -0.00001 0.00000 -0.00001 -0.00001 2.15420 A42 1.93211 0.00002 0.00000 0.00002 0.00002 1.93212 A43 2.10157 -0.00001 0.00000 -0.00001 -0.00001 2.10156 A44 2.24937 -0.00001 0.00000 -0.00001 -0.00001 2.24936 A45 1.99140 -0.00004 0.00000 -0.00004 -0.00004 1.99136 A46 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A47 2.20318 0.00004 0.00000 0.00004 0.00004 2.20322 A48 2.11552 0.00007 0.00000 0.00007 0.00007 2.11559 A49 2.09683 0.00005 0.00000 0.00005 0.00005 2.09688 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00003 0.00000 -0.00003 -0.00003 2.11121 A52 2.09709 -0.00001 0.00000 -0.00002 -0.00002 2.09707 A53 2.07481 0.00004 0.00000 0.00004 0.00004 2.07485 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09102 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00006 0.00000 -0.00007 -0.00007 2.08924 A60 2.09225 0.00012 0.00000 0.00012 0.00012 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09077 A62 2.10010 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10464 -0.00003 0.00000 -0.00003 -0.00003 2.10461 A67 2.13642 0.00004 0.00000 0.00004 0.00004 2.13646 A68 2.04174 -0.00001 0.00000 -0.00001 -0.00001 2.04173 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A71 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A72 2.06911 -0.00001 0.00000 -0.00001 -0.00001 2.06910 A73 2.07499 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13909 0.00001 0.00000 0.00001 0.00001 2.13910 A75 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A76 2.10148 -0.00000 0.00000 -0.00000 -0.00000 2.10148 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A81 2.07891 0.00002 0.00000 0.00002 0.00002 2.07893 A82 2.05370 -0.00002 0.00000 -0.00002 -0.00002 2.05368 A83 2.15037 -0.00000 0.00000 -0.00000 -0.00000 2.15037 A84 3.14150 0.00003 0.00000 0.00004 0.00004 3.14154 A85 3.13783 0.00028 0.00000 0.00030 0.00030 3.13812 D1 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 D2 3.14084 -0.00005 0.00000 -0.00006 -0.00006 3.14078 D3 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D4 -3.12014 0.00000 0.00000 0.00000 0.00000 -3.12014 D5 1.24982 -0.00008 0.00000 -0.00008 -0.00008 1.24974 D6 -0.85271 -0.00005 0.00000 -0.00006 -0.00006 -0.85277 D7 -2.95417 -0.00002 0.00000 -0.00003 -0.00003 -2.95420 D8 0.00724 -0.00005 0.00000 -0.00006 -0.00006 0.00718 D9 3.07265 -0.00021 0.00000 -0.00022 -0.00022 3.07243 D10 -0.00883 0.00005 0.00000 0.00005 0.00005 -0.00878 D11 -3.12673 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-1.02702 D48 -0.01361 0.00008 0.00000 0.00008 0.00008 -0.01353 D49 -3.12440 0.00015 0.00000 0.00016 0.00016 -3.12425 D50 2.06323 0.00011 0.00000 0.00012 0.00012 2.06335 D51 -1.04756 0.00018 0.00000 0.00019 0.00019 -1.04737 D52 -2.11198 0.00009 0.00000 0.00010 0.00010 -2.11188 D53 1.06041 0.00016 0.00000 0.00017 0.00017 1.06058 D54 1.01676 0.00002 0.00000 0.00002 0.00002 1.01678 D55 3.11314 0.00003 0.00000 0.00003 0.00003 3.11317 D56 -1.07613 0.00002 0.00000 0.00002 0.00002 -1.07612 D57 -1.12278 0.00002 0.00000 0.00002 0.00002 -1.12276 D58 0.97360 0.00003 0.00000 0.00003 0.00003 0.97363 D59 3.06752 0.00001 0.00000 0.00001 0.00001 3.06753 D60 3.08896 0.00000 0.00000 0.00000 0.00000 3.08897 D61 -1.09784 0.00001 0.00000 0.00001 0.00001 -1.09783 D62 0.99607 -0.00001 0.00000 -0.00001 -0.00001 0.99607 D63 2.26517 0.00002 0.00000 0.00003 0.00003 2.26519 D64 -0.87728 -0.00002 0.00000 -0.00002 -0.00002 -0.87730 D65 -1.87133 0.00004 0.00000 0.00004 0.00004 -1.87128 D66 1.26941 -0.00000 0.00000 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0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D86 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D87 -3.12725 -0.00001 0.00000 -0.00001 -0.00001 -3.12727 D88 0.00908 -0.00001 0.00000 -0.00001 -0.00001 0.00907 D89 3.14021 -0.00001 0.00000 -0.00001 -0.00001 3.14020 D90 0.00035 -0.00001 0.00000 -0.00001 -0.00001 0.00034 D91 0.00385 -0.00001 0.00000 -0.00001 -0.00001 0.00384 D92 -3.13601 -0.00001 0.00000 -0.00001 -0.00001 -3.13602 D93 3.14143 0.00001 0.00000 0.00001 0.00001 3.14145 D94 0.00180 0.00001 0.00000 0.00001 0.00001 0.00181 D95 -0.00190 0.00001 0.00000 0.00001 0.00001 -0.00188 D96 -3.14153 0.00001 0.00000 0.00001 0.00001 -3.14152 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D98 -3.13551 0.00001 0.00000 0.00001 0.00001 -3.13551 D99 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D100 0.00411 0.00001 0.00000 0.00001 0.00001 0.00412 D101 -3.11755 0.00005 0.00000 0.00005 0.00005 -3.11750 D102 0.02242 0.00003 0.00000 0.00004 0.00004 0.02245 D103 -0.00513 -0.00002 0.00000 -0.00002 -0.00002 -0.00515 D104 3.13483 -0.00003 0.00000 -0.00003 -0.00003 3.13480 D105 -0.00153 0.00004 0.00000 0.00004 0.00004 -0.00148 D106 3.11741 -0.00005 0.00000 -0.00005 -0.00005 3.11736 D107 -3.11336 0.00010 0.00000 0.00011 0.00011 -3.11325 D108 0.00558 0.00002 0.00000 0.00002 0.00002 0.00559 D109 -3.14110 -0.00001 0.00000 -0.00001 -0.00001 -3.14111 D110 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D111 0.00213 0.00000 0.00000 0.00001 0.00001 0.00214 D112 -3.13856 0.00001 0.00000 0.00001 0.00001 -3.13855 D113 -3.13843 0.00002 0.00000 0.00003 0.00003 -3.13840 D114 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D115 0.00226 0.00002 0.00000 0.00002 0.00002 0.00228 D116 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D117 -0.00194 -0.00002 0.00000 -0.00002 -0.00002 -0.00196 D118 3.13507 -0.00004 0.00000 -0.00004 -0.00004 3.13503 D119 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D120 -0.00353 -0.00002 0.00000 -0.00002 -0.00002 -0.00355 D121 3.11720 -0.00009 0.00000 -0.00009 -0.00009 3.11711 D122 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D123 -0.01990 -0.00006 0.00000 -0.00007 -0.00007 -0.01997 D124 -3.13915 0.00002 0.00000 0.00002 0.00002 -3.13913 Item Value Threshold Converged? Maximum Force 0.047124 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031472 0.000006 NO RMS Displacement 0.003157 0.000004 NO Predicted change in Energy=-1.889335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898811 8.120223 6.741387 2 9 0 -1.905338 10.859734 2.927619 3 9 0 2.409928 9.428647 -0.038027 4 8 0 1.154800 8.358039 4.461583 5 7 0 1.102924 11.254708 4.975710 6 7 0 2.324089 11.008353 5.517920 7 7 0 2.385908 12.862410 4.198695 8 7 0 -0.472755 7.312795 6.516983 9 7 0 3.600623 4.000101 12.065598 10 6 0 3.046346 12.003045 5.019249 11 6 0 1.164652 12.352294 4.194012 12 6 0 -0.011657 10.355459 5.180523 13 6 0 0.014113 9.147930 4.208589 14 6 0 -1.286836 8.303056 4.401100 15 6 0 -1.283595 7.074961 3.491345 16 6 0 -1.430025 7.884880 5.834584 17 6 0 -2.151237 7.400834 8.103493 18 6 0 -0.858229 7.034147 7.811376 19 6 0 2.835140 4.518324 11.338076 20 6 0 0.086514 6.391888 8.726204 21 6 0 -0.211143 6.238187 10.090007 22 6 0 0.683091 5.624611 10.948954 23 6 0 1.910317 5.149056 10.458386 24 6 0 2.221168 5.300384 9.098355 25 6 0 1.317005 5.914680 8.248111 26 6 0 0.126973 9.639551 2.774941 27 6 0 1.230399 9.297144 1.991418 28 6 0 1.332989 9.776951 0.694628 29 6 0 0.373115 10.599776 0.125240 30 6 0 -0.729262 10.952234 0.896530 31 6 0 -0.829629 10.471938 2.192133 32 1 0 4.093184 12.112768 5.267693 33 1 0 0.301277 12.741617 3.670911 34 1 0 0.993925 7.908812 5.311298 35 1 0 -2.139889 8.937190 4.142468 36 1 0 -2.700054 7.274729 9.025605 37 1 0 -1.148950 6.611701 10.488834 38 1 0 0.443328 5.513168 12.000898 39 1 0 3.168561 4.933563 8.717931 40 1 0 1.555341 6.026302 7.195990 41 1 0 2.002665 8.658817 2.401359 42 1 0 0.488970 10.955374 -0.891906 43 1 0 -1.508700 11.597367 0.507696 44 1 0 -0.932410 10.929878 5.058400 45 1 0 0.037176 9.995154 6.210666 46 1 0 -0.408951 6.453063 3.696098 47 1 0 -2.181269 6.473691 3.651108 48 1 0 -1.255137 7.373477 2.440188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799660 0.000000 3 F 8.709486 5.428129 0.000000 4 O 4.656805 4.239807 4.792498 0.000000 5 N 5.381125 3.660645 5.493661 2.942399 0.000000 6 N 6.092360 4.961834 5.776798 3.083383 1.358649 7 N 7.542008 4.903176 5.453542 4.676975 2.198751 8 N 2.566719 5.245627 7.466917 2.822435 4.516300 9 N 9.357631 12.683564 13.318582 9.099160 10.446738 10 C 7.306638 5.495566 5.710394 4.144274 2.082977 11 C 6.396192 3.640923 5.292314 4.003219 1.348909 12 C 3.970924 2.985950 5.827206 2.422227 1.446682 13 C 3.994543 2.873229 4.883900 1.410355 2.492488 14 C 2.847602 3.015011 5.885480 2.443004 3.841014 15 C 3.776807 3.876707 5.624803 2.921202 5.036775 16 C 1.742129 4.186421 7.184429 2.964849 4.302237 17 C 1.712226 6.230098 9.549901 5.010952 5.935061 18 C 2.547236 6.291473 8.833325 4.126269 5.449796 19 C 8.184218 11.550818 12.397896 8.053143 9.426513 20 C 3.979800 7.586349 9.562003 4.816012 6.224654 21 C 4.688163 8.690730 10.937373 6.167555 7.283426 22 C 6.063144 9.922111 11.754421 7.055503 8.219118 23 C 6.765473 10.192326 11.346330 6.843247 8.245642 24 C 6.302458 9.274286 10.027545 5.655621 7.328072 25 C 4.990765 7.946362 9.066561 4.509335 6.266605 26 C 5.215019 2.375383 3.628933 2.354456 2.899068 27 C 6.402947 3.626431 2.351006 2.643738 3.571317 28 C 7.564137 4.079881 1.348294 4.029269 4.534794 29 C 7.786340 3.621085 2.355166 4.943712 4.948597 30 C 6.847597 2.348836 3.612371 4.794699 4.481975 31 C 5.523386 1.359587 4.069004 3.681974 3.477900 32 H 8.185364 6.559596 6.179687 4.835484 3.124608 33 H 6.405128 2.993846 5.401704 4.535352 2.134487 34 H 4.152498 4.774472 5.738488 0.974526 3.364450 35 H 2.828035 2.286273 6.198298 3.360390 4.071980 36 H 2.443771 7.118235 10.625475 6.071553 6.834072 37 H 4.402387 8.705738 11.463665 6.684663 7.551358 38 H 6.754930 10.790106 12.811488 8.089546 9.096902 39 H 7.132639 9.715537 9.871581 5.822265 7.630724 40 H 4.942736 7.318288 8.039732 3.615856 5.698294 41 H 6.568896 4.515913 2.590195 2.248080 3.765032 42 H 8.819428 4.508950 2.598092 5.987430 5.907237 43 H 7.271991 2.560753 4.511851 5.763740 5.186631 44 H 3.820123 2.343445 6.276822 3.365560 2.062750 45 H 3.523784 3.911426 6.707984 2.643581 2.060926 46 H 4.272308 4.716829 5.544716 2.580740 5.194129 47 H 3.574319 4.453868 6.589429 3.916247 5.949674 48 H 4.664719 3.579711 4.878317 3.295936 5.201276 6 7 8 9 10 6 N 0.000000 7 N 2.276336 0.000000 8 N 4.741056 6.659177 0.000000 9 N 9.675599 11.912355 7.638944 0.000000 10 C 1.326552 1.359410 6.051919 10.677329 0.000000 11 C 2.214318 1.323521 5.785658 11.732644 2.084170 12 C 2.448636 3.605150 3.355077 10.042081 3.477346 13 C 3.242146 4.407139 2.988887 10.054640 4.243028 14 C 4.648086 5.858134 2.473925 10.057197 5.731361 15 C 5.709112 6.889133 3.141419 10.335771 6.735643 16 C 4.893846 6.481765 1.307408 8.900812 6.136934 17 C 6.303009 8.103206 2.311292 7.768343 7.596564 18 C 5.584032 7.585813 1.379018 6.869148 6.908809 19 C 8.732460 10.990739 6.480292 1.176353 9.797613 20 C 6.050750 8.225157 2.457948 5.405660 7.347598 21 C 7.077137 9.237563 3.740284 4.841647 8.340108 22 C 7.821361 10.042476 4.881425 3.521067 9.023901 23 C 7.675335 9.945137 5.088758 2.600069 8.823374 24 C 6.738769 9.012105 4.239162 3.521102 7.889593 25 C 5.866316 8.112415 2.855655 4.842905 7.105234 26 C 3.771587 4.185293 4.447060 11.409905 4.375587 27 C 4.069473 4.349528 5.226769 11.626080 4.448295 28 C 5.075705 4.786145 6.575149 12.954270 5.156883 29 C 5.749281 5.075813 7.236997 14.019439 5.750361 30 C 5.539255 4.925174 6.700806 13.850203 5.688254 31 C 4.614600 4.481108 5.367669 12.609406 5.035877 32 H 2.100487 2.149304 6.741533 10.595730 1.081495 33 H 3.241514 2.153795 6.178297 12.560674 3.146253 34 H 3.379228 5.264374 1.989990 8.227604 4.589169 35 H 5.109666 5.991106 3.325104 10.959211 6.088124 36 H 7.175362 8.965950 3.354922 7.724200 8.451567 37 H 7.490163 9.546331 4.089545 5.644916 8.751198 38 H 8.704213 10.893088 5.843902 3.501723 9.881176 39 H 6.917823 9.159839 4.874843 3.502129 7.979521 40 H 5.312977 7.510392 2.495854 5.657009 6.533204 41 H 3.916195 4.587754 4.987768 10.846871 4.373383 42 H 6.667558 5.757549 8.311734 15.031803 6.525300 43 H 6.335578 5.512874 7.452669 14.744786 6.423950 44 H 3.289697 3.935100 3.927091 10.847627 4.121131 45 H 2.595465 4.217313 2.747528 9.105989 3.808702 46 H 5.615978 7.010248 2.949678 9.599075 6.670241 47 H 6.659309 7.872400 3.440400 10.504883 7.731334 48 H 5.957820 6.817473 4.151633 11.296309 6.825483 11 12 13 14 15 11 C 0.000000 12 C 2.518781 0.000000 13 C 3.404688 1.550305 0.000000 14 C 4.738038 2.538886 1.563119 0.000000 15 C 5.859854 3.902924 2.548663 1.528359 0.000000 16 C 5.420480 2.922896 2.514893 1.500083 2.483582 17 C 7.127139 4.674544 4.786582 3.907545 4.704350 18 C 6.742408 4.320786 4.267217 3.663853 4.341115 19 C 10.733092 8.949405 8.956620 8.912717 9.223425 20 C 7.565023 5.318964 5.292433 4.923939 5.454130 21 C 8.604526 6.410519 6.565701 6.146907 6.737410 22 C 9.545829 7.492555 7.635039 7.343641 7.847758 23 C 9.575230 7.658750 7.658103 7.540571 7.902522 24 C 8.654376 6.774119 6.601857 6.586830 6.846243 25 C 7.609323 5.558413 5.335650 5.223391 5.544023 26 C 3.232571 2.513677 1.519795 2.535640 3.013314 27 C 3.766920 3.582335 2.533272 3.623707 3.675329 28 C 4.348151 4.718687 3.805657 4.772189 4.687097 29 C 4.500306 5.075789 4.348618 5.129653 5.147783 30 C 4.052217 4.384483 3.844197 4.428436 4.698254 31 C 3.394174 3.100504 2.555581 3.129317 3.665172 32 H 3.128332 4.466033 5.152746 6.649023 7.579226 33 H 1.081953 2.840881 3.645017 4.770336 5.886854 34 H 4.584976 2.648467 1.926502 2.487118 3.032265 35 H 4.752429 2.760148 2.165296 1.093945 2.150604 36 H 8.003868 5.612756 5.837742 4.943753 5.716144 37 H 8.827907 6.594492 6.872165 6.319826 7.014100 38 H 10.403914 8.376891 8.609053 8.278519 8.822355 39 H 8.917346 7.212766 6.931493 7.059680 7.191973 40 H 7.013037 5.025852 4.587430 4.590533 4.783685 41 H 4.190184 3.828817 2.731236 3.866050 3.807383 42 H 5.317376 6.122493 5.432070 6.180953 6.116574 43 H 4.615805 5.061501 4.692048 5.104930 5.422637 44 H 2.677331 1.092089 2.189389 2.730908 4.176049 45 H 3.300637 1.092428 2.174082 2.809045 4.203174 46 H 6.125771 4.194050 2.775597 2.165683 1.092558 47 H 6.785860 4.702600 3.504574 2.170040 1.092186 48 H 5.806883 4.236496 2.808366 2.170322 1.093093 16 17 18 19 20 16 C 0.000000 17 C 2.429485 0.000000 18 C 2.226748 1.375377 0.000000 19 C 7.733936 6.605706 5.692798 0.000000 20 C 3.590318 2.532444 1.463539 4.229310 0.000000 21 C 4.722912 3.010308 2.498886 3.714223 1.404345 22 C 5.977529 4.391473 3.769198 2.450837 2.425950 23 C 6.326307 5.206943 4.269084 1.423719 2.805592 24 C 5.537421 4.951724 3.760975 2.450496 2.426236 25 C 4.153670 3.776013 2.485072 3.715163 1.403712 26 C 3.855454 6.212533 5.755384 10.338686 6.779858 27 C 4.882854 7.238019 6.584485 10.619432 7.423364 28 C 6.134600 8.525083 7.935523 11.966311 8.804462 29 C 6.574084 8.958689 8.561929 12.991279 9.579407 30 C 5.855263 8.159336 7.948782 12.772081 9.097584 31 C 4.507859 6.791355 6.587498 11.511921 7.757590 32 H 6.978699 8.320870 7.535199 9.803459 7.793790 33 H 5.591671 7.361153 7.145847 11.525122 8.119185 34 H 2.479906 4.236324 3.232013 7.155945 3.845261 35 H 2.115306 4.248557 4.327253 9.800718 5.696145 36 H 3.488249 1.080460 2.219133 6.601793 2.938369 37 H 4.833429 2.705026 2.726125 4.580001 2.163691 38 H 6.867161 5.048249 4.643223 2.673913 3.409265 39 H 6.178265 5.896204 4.631343 2.673716 3.409662 40 H 3.770961 4.056060 2.686963 4.590072 2.152361 41 H 4.916235 7.166014 6.331868 9.884412 6.986720 42 H 7.639118 10.026098 9.640440 14.018294 10.653422 43 H 6.493419 8.701717 8.636541 13.648404 9.858275 44 H 3.181524 4.817913 4.770860 9.733283 5.923204 45 H 2.597571 3.886186 3.483043 8.007159 4.394756 46 H 2.768721 4.833112 4.180314 8.524505 5.054819 47 H 2.706175 4.547991 4.401406 9.384951 5.559328 48 H 3.437156 5.733827 5.396512 10.200720 6.502118 21 22 23 24 25 21 C 0.000000 22 C 1.383445 0.000000 23 C 2.412987 1.404597 0.000000 24 C 2.789084 2.428069 1.403286 0.000000 25 C 2.415052 2.789362 2.413196 1.384842 0.000000 26 C 8.074267 9.123787 9.076353 7.949817 6.726546 27 C 8.776242 9.696623 9.452961 8.213664 7.113000 28 C 10.157773 11.082215 10.820429 9.563009 8.483660 29 C 10.893182 11.916423 11.783346 10.583745 9.424547 30 C 10.344598 11.464272 11.492316 10.388377 9.143844 31 C 8.982405 10.122589 10.206435 9.151406 7.877278 32 H 8.734567 9.273707 8.955528 8.036603 7.416627 33 H 9.152156 10.186632 10.310470 9.408245 8.281879 34 H 5.203772 6.090760 5.911729 4.759393 3.564521 35 H 6.810132 8.079025 8.405055 7.536975 6.159706 36 H 2.898628 4.227036 5.275118 5.302995 4.311727 37 H 1.085383 2.131298 3.391073 3.874362 3.404058 38 H 2.146040 1.084663 2.159625 3.410388 3.874008 39 H 3.873892 3.410655 2.158425 1.084820 2.147460 40 H 3.397160 3.873875 3.396880 2.142259 1.084537 41 H 8.359169 9.165645 8.788778 7.495103 6.494992 42 H 11.972653 12.986942 12.828198 11.609682 10.470632 43 H 11.055549 12.226922 12.340447 11.285536 10.009573 44 H 6.917316 8.090385 8.405882 7.612982 6.355024 45 H 5.406084 6.478443 6.710919 5.928695 4.737025 46 H 6.400577 7.381247 7.266910 6.118054 4.897918 47 H 6.737676 7.885686 8.052004 7.101451 5.803692 48 H 7.803752 8.900245 8.902789 7.791893 6.517359 26 27 28 29 30 26 C 0.000000 27 C 1.395958 0.000000 28 C 2.408538 1.386507 0.000000 29 C 2.829052 2.431955 1.386579 0.000000 30 C 2.446365 2.788973 2.382212 1.390809 0.000000 31 C 1.395572 2.379945 2.720743 2.394782 1.385404 32 H 5.297305 5.182399 5.829892 6.524790 6.611345 33 H 3.233567 3.943141 4.325730 4.142998 3.458481 34 H 3.190637 3.606243 4.991848 5.875533 5.632225 35 H 2.738997 4.014402 4.965247 5.021703 4.072638 36 H 7.256395 8.307732 9.588104 9.985831 9.137282 37 H 8.384510 9.223828 10.587979 11.208279 10.537014 38 H 10.111647 10.729756 12.116232 12.919357 12.420362 39 H 8.168030 8.248836 9.549928 10.665591 10.610925 40 H 5.885701 6.155613 7.508963 8.503519 8.316695 41 H 2.149330 1.082548 2.147469 3.406388 3.871395 42 H 3.912569 3.407784 2.148985 1.083724 2.163932 43 H 3.413044 3.872353 3.379949 2.163952 1.083934 44 H 2.828679 4.092670 5.050127 5.113652 4.166885 45 H 3.455246 4.439939 5.670399 6.124609 5.453757 46 H 3.359978 3.698946 4.805352 5.527919 5.308740 47 H 4.014763 4.729264 5.657058 5.998434 5.454665 48 H 2.675328 3.174867 3.939805 4.291759 3.932801 31 32 33 34 35 31 C 0.000000 32 H 6.032038 0.000000 33 H 2.935503 4.162177 0.000000 34 H 4.429915 5.223079 5.150401 0.000000 35 H 2.806428 7.085311 4.544813 3.499216 0.000000 36 H 7.772836 9.147492 8.219952 5.276706 5.188699 37 H 9.156345 9.219655 9.282408 5.751634 6.831268 38 H 11.064434 10.110007 11.029929 7.126922 8.952757 39 H 9.446966 8.018732 9.729308 5.018595 8.071154 40 H 7.105656 6.870521 7.687283 2.722333 5.608207 41 H 3.369432 4.951355 4.601711 3.169827 4.502188 42 H 3.388762 7.229839 4.903590 6.929376 6.027344 43 H 2.136599 7.369146 3.819850 6.553103 4.548243 44 H 2.904439 5.167168 2.594129 3.591875 2.503547 45 H 4.138513 4.671690 3.750089 2.465168 3.183763 46 H 4.311640 7.400770 6.328584 2.587690 3.060437 47 H 4.465593 8.589604 6.741685 3.859748 2.512364 48 H 3.137363 7.685064 5.723114 3.686208 2.475023 36 37 38 39 40 36 H 0.000000 37 H 2.233063 0.000000 38 H 4.672934 2.455292 0.000000 39 H 6.325849 4.959148 4.305893 0.000000 40 H 4.797337 4.301012 4.958530 2.472420 0.000000 41 H 8.240868 8.917994 10.221438 7.425356 5.488052 42 H 11.048712 12.291116 13.994430 11.652955 9.531367 43 H 9.625971 11.162859 13.149966 11.562483 9.228131 44 H 5.676566 6.941409 8.912445 8.134244 5.899429 45 H 4.776717 5.581879 7.333481 6.458456 4.362049 46 H 5.859005 6.834767 8.401160 6.350298 4.036064 47 H 5.458573 6.916591 8.805118 7.527640 5.169971 48 H 6.742793 8.085313 9.886997 8.058061 5.686064 41 42 43 44 45 41 H 0.000000 42 H 4.290809 0.000000 43 H 4.954868 2.522246 0.000000 44 H 4.564237 6.117770 4.635360 0.000000 45 H 4.489962 7.181411 6.122148 1.772435 0.000000 46 H 3.515336 6.490519 6.151359 4.708690 4.366749 47 H 4.882822 6.917704 6.048590 4.837119 4.886055 48 H 3.502410 5.193721 4.651888 4.427999 4.770720 46 47 48 46 H 0.000000 47 H 1.773009 0.000000 48 H 1.772146 1.770216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393378 0.0704060 0.0646819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2010390062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000371 -0.000233 0.000336 Rot= 1.000000 -0.000000 -0.000017 -0.000012 Ang= -0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1107 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2953 2742. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28974532 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010070 -0.000044931 0.000010888 2 9 0.000050133 0.000102966 0.000041557 3 9 -0.000001401 0.000011711 0.000008543 4 8 -0.000070393 -0.000058883 0.000116924 5 7 -0.000312360 0.000383393 0.000383457 6 7 0.000044562 -0.000021901 -0.000095046 7 7 0.000072880 -0.000009476 -0.000029221 8 7 0.000016337 0.000071479 0.000010947 9 7 -0.010150698 0.006713345 -0.009615757 10 6 0.000103293 -0.000115438 -0.000149712 11 6 -0.000131164 0.000141772 0.000223185 12 6 0.000046848 -0.000196012 -0.000268385 13 6 0.000115291 0.000188863 -0.000002762 14 6 -0.000032553 -0.000219770 -0.000160635 15 6 -0.000019309 0.000036244 -0.000044021 16 6 0.000105522 0.000039085 0.000034656 17 6 -0.000010550 0.000003108 -0.000001626 18 6 0.000003740 -0.000045635 -0.000009034 19 6 0.009937283 -0.006408776 0.009379985 20 6 -0.000031693 0.000042349 -0.000034669 21 6 0.000043170 -0.000023957 0.000080503 22 6 -0.000201621 0.000077971 0.000059770 23 6 0.000283456 -0.000338939 0.000296810 24 6 0.000033844 0.000029813 -0.000224033 25 6 0.000085556 -0.000026955 0.000031887 26 6 -0.000008919 -0.000289512 -0.000087370 27 6 -0.000042017 -0.000069630 -0.000028704 28 6 0.000022945 0.000019644 0.000018249 29 6 -0.000008722 0.000011828 0.000004299 30 6 0.000008482 0.000012755 -0.000003478 31 6 0.000017716 0.000049682 -0.000003414 32 1 0.000007658 -0.000004827 -0.000011921 33 1 0.000042665 -0.000121213 -0.000165884 34 1 0.000042001 0.000065720 0.000041877 35 1 0.000017083 0.000073485 0.000111103 36 1 0.000002986 0.000012881 0.000006772 37 1 -0.000004857 -0.000033394 0.000001014 38 1 0.000002410 -0.000000273 -0.000007900 39 1 -0.000011115 -0.000006921 -0.000001899 40 1 -0.000000426 -0.000018396 0.000001056 41 1 0.000002656 0.000002681 0.000000483 42 1 -0.000008644 -0.000008435 -0.000003318 43 1 0.000001152 0.000004642 0.000002072 44 1 -0.000060042 -0.000086785 0.000076195 45 1 0.000035364 0.000044881 0.000014261 46 1 -0.000011583 -0.000010389 0.000019042 47 1 -0.000020291 0.000020280 -0.000029804 48 1 0.000003394 -0.000000127 0.000003058 ------------------------------------------------------------------- Cartesian Forces: Max 0.010150698 RMS 0.001806288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510588 RMS 0.000963586 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00318845 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29215 0.00001 0.00000 0.00004 0.00004 3.29219 R2 3.23564 -0.00003 0.00000 -0.00008 -0.00008 3.23556 R3 2.56925 0.00001 0.00000 0.00004 0.00004 2.56928 R4 2.54791 -0.00001 0.00000 -0.00002 -0.00002 2.54788 R5 2.66518 0.00000 0.00000 0.00001 0.00001 2.66519 R6 1.84159 -0.00000 0.00000 -0.00000 -0.00000 1.84159 R7 2.56747 0.00005 0.00000 0.00015 0.00015 2.56762 R8 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R9 2.73383 0.00000 0.00000 0.00001 0.00001 2.73385 R10 2.50682 0.00001 0.00000 0.00004 0.00004 2.50686 R11 2.56891 0.00001 0.00000 0.00002 0.00002 2.56893 R12 2.50109 0.00009 0.00000 0.00029 0.00029 2.50138 R13 2.47064 -0.00003 0.00000 -0.00009 -0.00009 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04373 0.00000 0.00000 0.00002 0.00002 2.04375 R17 2.04460 0.00000 0.00000 0.00001 0.00001 2.04460 R18 2.92965 0.00000 0.00000 0.00001 0.00001 2.92966 R19 2.06375 -0.00000 0.00000 -0.00001 -0.00001 2.06374 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95387 0.00002 0.00000 0.00005 0.00005 2.95392 R22 2.87200 0.00000 0.00000 0.00001 0.00001 2.87201 R23 2.88818 -0.00001 0.00000 -0.00002 -0.00002 2.88816 R24 2.83475 -0.00000 0.00000 -0.00001 -0.00001 2.83474 R25 2.06726 0.00000 0.00000 0.00001 0.00001 2.06727 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06565 -0.00000 0.00000 -0.00001 -0.00001 2.06564 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00014 -0.00014 2.76555 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00018 0.00018 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61433 -0.00009 0.00000 -0.00029 -0.00029 2.61405 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61697 -0.00009 0.00000 -0.00028 -0.00028 2.61670 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00001 -0.00001 2.63797 R44 2.63725 0.00003 0.00000 0.00010 0.00010 2.63735 R45 2.62012 -0.00001 0.00000 -0.00002 -0.00002 2.62010 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62026 0.00001 0.00000 0.00003 0.00003 2.62029 R48 2.62825 -0.00001 0.00000 -0.00003 -0.00003 2.62822 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00001 0.00001 2.61804 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56001 0.00000 0.00000 0.00001 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-0.00355 -0.00002 0.00000 -0.00006 -0.00006 -0.00360 D121 3.11711 -0.00008 0.00000 -0.00026 -0.00026 3.11685 D122 -0.00205 -0.00000 0.00000 -0.00001 -0.00001 -0.00205 D123 -0.01997 -0.00006 0.00000 -0.00020 -0.00020 -0.02017 D124 -3.13913 0.00002 0.00000 0.00006 0.00006 -3.13907 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000964 0.000001 NO Maximum Displacement 0.032556 0.000006 NO RMS Displacement 0.003188 0.000004 NO Predicted change in Energy=-9.997314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898130 8.119715 6.742236 2 9 0 -1.904660 10.860243 2.928362 3 9 0 2.409830 9.427644 -0.037667 4 8 0 1.155396 8.358202 4.462309 5 7 0 1.102716 11.255206 4.975906 6 7 0 2.324338 11.009228 5.517451 7 7 0 2.385194 12.862871 4.197679 8 7 0 -0.471989 7.312608 6.517680 9 7 0 3.583395 4.010682 12.048778 10 6 0 3.046289 12.003783 5.018013 11 6 0 1.163824 12.352624 4.193928 12 6 0 -0.011424 10.355487 5.181101 13 6 0 0.014572 9.147883 4.209258 14 6 0 -1.286279 8.302833 4.401894 15 6 0 -1.283045 7.074786 3.492090 16 6 0 -1.429306 7.884629 5.835383 17 6 0 -2.150512 7.400242 8.104219 18 6 0 -0.857480 7.033715 7.812008 19 6 0 2.835437 4.517937 11.337787 20 6 0 0.087251 6.391394 8.726685 21 6 0 -0.210542 6.237402 10.090525 22 6 0 0.683548 5.623817 10.949371 23 6 0 1.911052 5.148408 10.458612 24 6 0 2.222025 5.300025 9.098363 25 6 0 1.317851 5.914370 8.248403 26 6 0 0.127230 9.639228 2.775494 27 6 0 1.230494 9.296537 1.991881 28 6 0 1.333033 9.776208 0.695050 29 6 0 0.373258 10.599179 0.125668 30 6 0 -0.728933 10.951986 0.897037 31 6 0 -0.829268 10.471836 2.192699 32 1 0 4.093291 12.113642 5.265737 33 1 0 0.300190 12.741430 3.670866 34 1 0 0.994718 7.909167 5.312161 35 1 0 -2.139375 8.936964 4.143379 36 1 0 -2.699314 7.273957 9.026321 37 1 0 -1.148420 6.610718 10.489343 38 1 0 0.443733 5.512147 12.001266 39 1 0 3.169431 4.933358 8.717860 40 1 0 1.556140 6.026223 7.196303 41 1 0 2.002701 8.658119 2.401801 42 1 0 0.489087 10.954659 -0.891520 43 1 0 -1.508223 11.597326 0.508247 44 1 0 -0.932425 10.929534 5.059149 45 1 0 0.037692 9.995295 6.211271 46 1 0 -0.408362 6.452915 3.696759 47 1 0 -2.180696 6.473483 3.651864 48 1 0 -1.254691 7.373362 2.440951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800325 0.000000 3 F 8.709318 5.428120 0.000000 4 O 4.656826 4.239946 4.792400 0.000000 5 N 5.381264 3.659610 5.494037 2.942649 0.000000 6 N 6.092911 4.960848 5.776509 3.083454 1.358726 7 N 7.542268 4.901483 5.453397 4.677015 2.198857 8 N 2.566712 5.246090 7.466648 2.822446 4.516729 9 N 9.330257 12.657694 13.296724 9.074724 10.424126 10 C 7.307192 5.494199 5.709770 4.144218 2.083174 11 C 6.396161 3.639293 5.292866 4.003436 1.348907 12 C 3.971007 2.985625 5.827427 2.422247 1.446689 13 C 3.994614 2.873382 4.883841 1.410358 2.492512 14 C 2.847596 3.015632 5.885246 2.443050 3.841002 15 C 3.776749 3.877355 5.624273 2.921382 5.036812 16 C 1.742152 4.187005 7.184189 2.964842 4.302397 17 C 1.712183 6.230695 9.549733 5.011011 5.935536 18 C 2.547167 6.291971 8.833097 4.126308 5.450398 19 C 8.183256 11.550403 12.397069 8.052476 9.426911 20 C 3.979652 7.586757 9.561750 4.816033 6.225447 21 C 4.687992 8.691218 10.937288 6.167690 7.284390 22 C 6.062830 9.922478 11.754325 7.055599 8.220129 23 C 6.765230 10.192614 11.346035 6.843204 8.246602 24 C 6.302220 9.274399 10.026942 5.655365 7.328826 25 C 4.990650 7.946639 9.066116 4.509237 6.267380 26 C 5.215052 2.375462 3.628899 2.354463 2.899098 27 C 6.402837 3.626481 2.350976 2.643695 3.571710 28 C 7.564072 4.079886 1.348281 4.029211 4.534998 29 C 7.786443 3.621071 2.355165 4.943700 4.948463 30 C 6.847886 2.348836 3.612357 4.794745 4.481523 31 C 5.523672 1.359606 4.068984 3.682047 3.477423 32 H 8.186054 6.558182 6.178569 4.835292 3.124813 33 H 6.404906 2.991913 5.402312 4.535466 2.134489 34 H 4.152555 4.774698 5.738378 0.974525 3.364626 35 H 2.828015 2.286998 6.198159 3.360387 4.071671 36 H 2.443742 7.118850 10.625328 6.071621 6.834591 37 H 4.402199 8.706250 11.463601 6.684789 7.552276 38 H 6.754617 10.790490 12.811423 8.089646 9.097949 39 H 7.132409 9.715589 9.870910 5.821994 7.631467 40 H 4.942612 7.318484 8.039202 3.615722 5.698949 41 H 6.568669 4.515981 2.590159 2.248014 3.765746 42 H 8.819546 4.508929 2.598094 5.987407 5.907077 43 H 7.272430 2.560743 4.511838 5.763800 5.185945 44 H 3.819930 2.343138 6.277251 3.365556 2.062715 45 H 3.524029 3.911311 6.708091 2.643521 2.061014 46 H 4.272248 4.717402 5.544110 2.580993 5.194379 47 H 3.574240 4.454584 6.588827 3.916439 5.949685 48 H 4.664653 3.580275 4.877739 3.296106 5.201161 6 7 8 9 10 6 N 0.000000 7 N 2.276290 0.000000 8 N 4.741825 6.659678 0.000000 9 N 9.655211 11.892716 7.611958 0.000000 10 C 1.326571 1.359421 6.052636 10.658790 0.000000 11 C 2.214322 1.323672 5.785972 11.710721 2.084341 12 C 2.448733 3.605256 3.355246 10.017198 3.477512 13 C 3.242066 4.406939 2.988944 10.029227 4.242824 14 C 4.648182 5.857931 2.473896 10.030509 5.731298 15 C 5.709214 6.888813 3.141427 10.309601 6.735472 16 C 4.894286 6.481926 1.307361 8.873608 6.137301 17 C 6.304002 8.103950 2.311326 7.741211 7.597632 18 C 5.585129 7.586657 1.379011 6.841807 6.909949 19 C 8.733521 10.991896 6.479405 1.149894 9.799076 20 C 6.052118 8.226327 2.457863 5.378393 7.349086 21 C 7.078767 9.239065 3.740274 4.815288 8.341971 22 C 7.823081 10.044145 4.881308 3.495713 9.025936 23 C 7.676918 9.946709 5.088574 2.572893 8.825250 24 C 6.740059 9.013322 4.238884 3.495808 7.891074 25 C 5.867596 8.113522 2.855521 4.816592 7.106607 26 C 3.771275 4.184840 4.447041 11.385051 4.375034 27 C 4.069330 4.349438 5.226593 11.602481 4.447894 28 C 5.075291 4.785702 6.574987 12.931070 5.156098 29 C 5.748580 5.074786 7.236974 13.995493 5.749178 30 C 5.538408 4.923769 6.700949 13.825310 5.686916 31 C 4.613892 4.479928 5.367851 12.584132 5.034799 32 H 2.100544 2.149346 6.742334 10.579584 1.081504 33 H 3.241540 2.153955 6.178408 12.537735 3.146425 34 H 3.379409 5.264473 1.990072 8.202526 4.589264 35 H 5.109510 5.990611 3.325059 10.932232 6.087814 36 H 7.176454 8.966826 3.354959 7.697833 8.452795 37 H 7.491772 9.547820 4.089537 5.619795 8.753067 38 H 8.705999 10.894879 5.843794 3.480536 9.883342 39 H 6.919031 9.161018 4.874584 3.481050 7.980911 40 H 5.314038 7.511247 2.495721 5.631934 6.534272 41 H 3.916432 4.588182 4.987479 10.824113 4.373455 42 H 6.666786 5.756426 8.311705 15.008160 6.523996 43 H 6.334549 5.511098 7.452910 14.719564 6.422365 44 H 3.289818 3.935291 3.927018 10.822110 4.121391 45 H 2.595804 4.217619 2.747812 9.080974 3.809139 46 H 5.616276 7.010165 2.949697 9.573653 6.670267 47 H 6.659484 7.872073 3.440452 10.478467 7.731232 48 H 5.957669 6.816859 4.151629 11.270537 6.824989 11 12 13 14 15 11 C 0.000000 12 C 2.518785 0.000000 13 C 3.404612 1.550310 0.000000 14 C 4.737833 2.538860 1.563148 0.000000 15 C 5.859634 3.902919 2.548699 1.528349 0.000000 16 C 5.420487 2.922946 2.514930 1.500080 2.483598 17 C 7.127503 4.674804 4.786707 3.907529 4.704270 18 C 6.742920 4.321071 4.267316 3.663796 4.341023 19 C 10.733654 8.949100 8.955982 8.911823 9.222490 20 C 7.565789 5.319299 5.292510 4.923820 5.453964 21 C 8.605503 6.410984 6.565887 6.146848 6.737271 22 C 9.546912 7.492972 7.635162 7.343487 7.847537 23 C 9.576290 7.659093 7.658123 7.540368 7.902253 24 C 8.655197 6.774285 6.601683 6.586492 6.845845 25 C 7.610099 5.558672 5.335620 5.223206 5.543802 26 C 3.232492 2.513802 1.519800 2.535574 3.013095 27 C 3.767376 3.582577 2.533244 3.623501 3.674872 28 C 4.348413 4.718876 3.805627 4.772036 4.686681 29 C 4.500033 5.075900 4.348634 5.129656 5.147570 30 C 4.051395 4.384499 3.844268 4.428620 4.698300 31 C 3.393331 3.100476 2.555666 3.129533 3.665280 32 H 3.128524 4.466202 5.152458 6.648930 7.578976 33 H 1.081956 2.840887 3.644863 4.769951 5.886378 34 H 4.585123 2.648392 1.926525 2.487269 3.032665 35 H 4.751885 2.759937 2.165252 1.093950 2.150625 36 H 8.004294 5.613047 5.837882 4.943741 5.716047 37 H 8.828828 6.594959 6.872352 6.319754 7.013916 38 H 10.405056 8.377336 8.609189 8.278365 8.822113 39 H 8.918180 7.212905 6.931295 7.059340 7.191587 40 H 7.013666 5.026015 4.587333 4.590318 4.783476 41 H 4.191038 3.829134 2.731195 3.865746 3.806810 42 H 5.317082 6.122602 5.432085 6.180966 6.116364 43 H 4.614602 5.061436 4.692137 5.105235 5.422858 44 H 2.677322 1.092083 2.189383 2.730706 4.175846 45 H 3.300734 1.092428 2.174096 2.809123 4.203291 46 H 6.125807 4.194151 2.775677 2.165676 1.092558 47 H 6.785569 4.702580 3.504612 2.170034 1.092186 48 H 5.806479 4.236414 2.808356 2.170302 1.093089 16 17 18 19 20 16 C 0.000000 17 C 2.429483 0.000000 18 C 2.226676 1.375377 0.000000 19 C 7.732988 6.604796 5.691915 0.000000 20 C 3.590171 2.532355 1.463464 4.228501 0.000000 21 C 4.722815 3.010164 2.498856 3.713518 1.404440 22 C 5.977315 4.391181 3.769035 2.450401 2.425917 23 C 6.326068 5.206747 4.268918 1.423001 2.805500 24 C 5.537097 4.951597 3.760817 2.450093 2.426209 25 C 4.153488 3.775996 2.485043 3.714483 1.403810 26 C 3.855430 6.212607 5.755417 10.338030 6.779875 27 C 4.882676 7.237943 6.584366 10.618701 7.423237 28 C 6.134461 8.525028 7.935409 11.965554 8.804324 29 C 6.574105 8.958789 8.561955 12.990591 9.579392 30 C 5.855464 8.159611 7.948975 12.771491 9.097722 31 C 4.508085 6.791646 6.587724 11.511369 7.757770 32 H 6.979121 8.322152 7.536531 9.805444 7.795553 33 H 5.591494 7.361309 7.146137 11.525407 8.119706 34 H 2.479971 4.236398 3.232072 7.155198 3.845271 35 H 2.115298 4.248517 4.327176 9.799800 5.696007 36 H 3.488256 1.080464 2.219149 6.600908 2.938306 37 H 4.833331 2.704875 2.726114 4.579379 2.163781 38 H 6.866954 5.047968 4.643082 2.673744 3.409257 39 H 6.177950 5.896089 4.631207 2.673601 3.409660 40 H 3.770764 4.056046 2.686949 4.589490 2.152454 41 H 4.915938 7.165823 6.331640 9.883643 6.986498 42 H 7.639145 10.026201 9.640459 14.017586 10.653391 43 H 6.493744 8.702117 8.636835 13.647859 9.858498 44 H 3.181332 4.817893 4.770876 9.732762 5.923283 45 H 2.597746 3.886618 3.483483 8.006872 4.395210 46 H 2.768726 4.833034 4.180228 8.523595 5.054659 47 H 2.706229 4.547885 4.401312 9.383984 5.559148 48 H 3.437157 5.733744 5.396423 10.199818 6.501963 21 22 23 24 25 21 C 0.000000 22 C 1.383293 0.000000 23 C 2.412998 1.404858 0.000000 24 C 2.789345 2.428576 1.403555 0.000000 25 C 2.415316 2.789622 2.413215 1.384696 0.000000 26 C 8.074416 9.123885 9.076331 7.949562 6.726431 27 C 8.776270 9.696631 9.452812 8.213241 7.112717 28 C 10.157792 11.082206 10.820249 9.562542 8.483347 29 C 10.893314 11.916503 11.783269 10.583394 9.424357 30 C 10.344866 11.464463 11.492378 10.388194 9.143822 31 C 8.982700 10.122806 10.206544 9.151296 7.877320 32 H 8.736805 9.276200 8.957823 8.038411 7.418244 33 H 9.152882 10.187444 10.311273 9.408810 8.282405 34 H 5.203865 6.090795 5.911633 4.759121 3.564428 35 H 6.810035 8.078822 8.404837 7.536645 6.159523 36 H 2.898441 4.226681 5.274930 5.302940 4.311757 37 H 1.085374 2.131128 3.391116 3.874615 3.404293 38 H 2.145927 1.084649 2.159887 3.410889 3.874254 39 H 3.874140 3.411156 2.158698 1.084806 2.147352 40 H 3.397394 3.874128 3.396937 2.142102 1.084531 41 H 8.359115 9.165594 8.788553 7.494588 6.494608 42 H 11.972774 12.987009 12.828095 11.609296 10.470414 43 H 11.055894 12.227172 12.340572 11.285426 10.009630 44 H 6.917511 8.090533 8.406008 7.612962 6.355073 45 H 5.406662 6.478931 6.711311 5.928927 4.737369 46 H 6.400455 7.381060 7.266641 6.117632 4.897684 47 H 6.737477 7.885393 8.051710 7.101078 5.803500 48 H 7.803629 8.900049 8.902540 7.791496 6.517141 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408521 1.386496 0.000000 29 C 2.829066 2.431971 1.386595 0.000000 30 C 2.446416 2.789006 2.382217 1.390793 0.000000 31 C 1.395627 2.379974 2.720735 2.394765 1.385407 32 H 5.296573 5.181681 5.828705 6.523232 6.609752 33 H 3.233460 3.943570 4.326059 4.142825 3.457648 34 H 3.190663 3.606195 4.991795 5.875550 5.632321 35 H 2.738938 4.014257 4.965171 5.021780 4.072886 36 H 7.256493 8.307681 9.588074 9.985961 9.137591 37 H 8.384666 9.223866 10.588017 11.208437 10.537310 38 H 10.111767 10.729789 12.116253 12.919469 12.420584 39 H 8.167737 8.248370 9.549400 10.665171 10.610674 40 H 5.885502 6.155241 7.508559 8.503235 8.316577 41 H 2.149329 1.082550 2.147458 3.406403 3.871429 42 H 3.912581 3.407794 2.148999 1.083723 2.163912 43 H 3.413101 3.872386 3.379956 2.163939 1.083934 44 H 2.828929 4.093047 5.050527 5.114017 4.167144 45 H 3.455338 4.440077 5.670503 6.124691 5.453811 46 H 3.359789 3.698465 4.804893 5.527669 5.308753 47 H 4.014534 4.728784 5.656592 5.998175 5.454694 48 H 2.675027 3.174336 3.939309 4.291463 3.932766 31 32 33 34 35 31 C 0.000000 32 H 6.030811 0.000000 33 H 2.934572 4.162373 0.000000 34 H 4.430039 5.223114 5.150436 0.000000 35 H 2.806664 7.084992 4.544085 3.499280 0.000000 36 H 7.773152 9.148991 8.220170 5.276774 5.188666 37 H 9.156658 9.221918 9.283088 5.751714 6.831155 38 H 11.064675 10.112683 11.030807 7.126949 8.952554 39 H 9.446802 8.020421 9.729887 5.018327 8.070822 40 H 7.105610 6.871746 7.687660 2.722253 5.607994 41 H 3.369472 4.951094 4.602445 3.169725 4.501960 42 H 3.388744 7.228094 4.903427 6.929383 6.027447 43 H 2.136606 7.367310 3.818571 6.553229 4.548632 44 H 2.904594 5.167457 2.594155 3.591729 2.503138 45 H 4.138554 4.672185 3.750176 2.465000 3.183687 46 H 4.311738 7.400703 6.328360 2.588210 3.060454 47 H 4.465685 8.589464 6.741092 3.860185 2.512376 48 H 3.137380 7.684438 5.722456 3.686567 2.475031 36 37 38 39 40 36 H 0.000000 37 H 2.232843 0.000000 38 H 4.672581 2.455142 0.000000 39 H 6.325797 4.959388 4.306411 0.000000 40 H 4.797363 4.301209 4.958770 2.472286 0.000000 41 H 8.240699 8.917945 10.221411 7.424804 5.487581 42 H 11.048848 12.291269 13.994532 11.652489 9.531053 43 H 9.626411 11.163242 13.150247 11.562295 9.228087 44 H 5.676583 6.941601 8.912625 8.134219 5.899393 45 H 4.777174 5.582484 7.333998 6.458637 4.362282 46 H 5.858908 6.834602 8.400949 6.349891 4.035856 47 H 5.458434 6.916324 8.804788 7.527294 5.169819 48 H 6.742693 8.085142 9.886778 8.057671 5.685852 41 42 43 44 45 41 H 0.000000 42 H 4.290814 0.000000 43 H 4.954903 2.522224 0.000000 44 H 4.564624 6.118153 4.635536 0.000000 45 H 4.490140 7.181488 6.122159 1.772375 0.000000 46 H 3.514693 6.490256 6.151526 4.708596 4.366943 47 H 4.882223 6.917443 6.048827 4.836840 4.886202 48 H 3.501819 5.193440 4.652042 4.427774 4.770754 46 47 48 46 H 0.000000 47 H 1.773022 0.000000 48 H 1.772159 1.770191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395033 0.0704494 0.0647325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0648976686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.001008 0.000285 -0.000347 Rot= 1.000000 -0.000001 0.000010 0.000027 Ang= -0.00 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3486 3319. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900087 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019636 -0.000010715 -0.000069337 2 9 0.000053545 0.000081671 0.000035420 3 9 0.000007851 0.000008586 -0.000000279 4 8 -0.000065742 -0.000051294 0.000109887 5 7 -0.000212282 0.000416508 0.000399004 6 7 0.000028554 -0.000066366 -0.000099671 7 7 -0.000048290 -0.000043737 -0.000040823 8 7 0.000020941 0.000061282 0.000045752 9 7 0.030615215 -0.020892968 0.029101810 10 6 -0.000008611 -0.000113967 -0.000154063 11 6 0.000019708 0.000156975 0.000202717 12 6 0.000043465 -0.000184404 -0.000267052 13 6 0.000093268 0.000165403 -0.000003079 14 6 -0.000022341 -0.000203906 -0.000153774 15 6 -0.000020915 0.000044272 -0.000046591 16 6 0.000017639 0.000080070 -0.000003538 17 6 0.000047124 -0.000025303 0.000000217 18 6 -0.000083993 -0.000006553 -0.000017400 19 6 -0.029733995 0.020422999 -0.028291497 20 6 0.000141764 -0.000066717 0.000115338 21 6 -0.000087923 0.000106779 -0.000228885 22 6 0.000597048 -0.000242307 -0.000196994 23 6 -0.001056911 0.000603845 -0.001001832 24 6 -0.000117151 -0.000090436 0.000665300 25 6 -0.000215487 0.000130657 -0.000072024 26 6 -0.000021271 -0.000239906 -0.000085075 27 6 -0.000045354 -0.000072344 -0.000027587 28 6 0.000007881 0.000029261 0.000005665 29 6 0.000010737 0.000000938 0.000001000 30 6 0.000000322 0.000009420 0.000009695 31 6 0.000042900 0.000038284 0.000021877 32 1 -0.000001905 -0.000004815 -0.000009331 33 1 0.000047833 -0.000104601 -0.000148324 34 1 0.000026613 0.000057659 0.000046037 35 1 0.000011654 0.000073154 0.000103710 36 1 0.000010460 0.000010142 0.000001846 37 1 -0.000032763 -0.000012272 -0.000023574 38 1 0.000000989 -0.000006244 0.000024091 39 1 0.000019381 -0.000017727 -0.000006544 40 1 -0.000025598 -0.000002079 -0.000017887 41 1 0.000000901 0.000004426 -0.000000047 42 1 -0.000007073 -0.000008798 -0.000004005 43 1 0.000000607 0.000004063 0.000002828 44 1 -0.000060839 -0.000084254 0.000073861 45 1 0.000045332 0.000040524 0.000011833 46 1 -0.000010838 -0.000010776 0.000018721 47 1 -0.000019307 0.000019005 -0.000025211 48 1 0.000006492 -0.000003436 -0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.030615215 RMS 0.005481572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047123450 RMS 0.002924358 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315982 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29219 -0.00004 0.00000 -0.00004 -0.00004 3.29215 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56928 -0.00000 0.00000 -0.00000 -0.00000 2.56928 R4 2.54788 0.00001 0.00000 0.00001 0.00001 2.54789 R5 2.66519 -0.00001 0.00000 -0.00001 -0.00001 2.66518 R6 1.84159 0.00001 0.00000 0.00001 0.00001 1.84160 R7 2.56762 -0.00003 0.00000 -0.00004 -0.00004 2.56758 R8 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54906 R9 2.73385 -0.00001 0.00000 -0.00001 -0.00001 2.73384 R10 2.50686 -0.00002 0.00000 -0.00002 -0.00002 2.50684 R11 2.56893 -0.00001 0.00000 -0.00001 -0.00001 2.56893 R12 2.50138 -0.00008 0.00000 -0.00009 -0.00009 2.50129 R13 2.47055 0.00005 0.00000 0.00005 0.00005 2.47061 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04460 -0.00000 0.00000 -0.00001 -0.00001 2.04460 R18 2.92966 -0.00000 0.00000 -0.00000 -0.00000 2.92966 R19 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R20 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R21 2.95392 -0.00000 0.00000 -0.00000 -0.00000 2.95392 R22 2.87201 -0.00000 0.00000 -0.00000 -0.00000 2.87200 R23 2.88816 -0.00001 0.00000 -0.00001 -0.00001 2.88816 R24 2.83474 0.00000 0.00000 0.00000 0.00000 2.83474 R25 2.06727 0.00001 0.00000 0.00001 0.00001 2.06727 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.59909 -0.00002 0.00000 -0.00002 -0.00002 2.59907 R30 2.04178 -0.00001 0.00000 -0.00001 -0.00001 2.04178 R31 2.76555 0.00013 0.00000 0.00014 0.00014 2.76568 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00025 0.00000 0.00026 0.00026 2.61431 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00046 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61670 0.00023 0.00000 0.00025 0.00025 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63735 -0.00002 0.00000 -0.00002 -0.00002 2.63733 R45 2.62010 0.00000 0.00000 0.00000 0.00000 2.62010 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62029 -0.00001 0.00000 -0.00001 -0.00001 2.62028 R48 2.62822 0.00001 0.00000 0.00001 0.00001 2.62822 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85573 -0.00001 0.00000 -0.00001 -0.00001 1.85572 A3 1.91517 0.00001 0.00000 0.00002 0.00002 1.91519 A4 2.12151 -0.00002 0.00000 -0.00002 -0.00002 2.12150 A5 2.24347 -0.00001 0.00000 -0.00001 -0.00001 2.24346 A6 1.77575 -0.00004 0.00000 -0.00004 -0.00004 1.77572 A7 1.77913 -0.00001 0.00000 -0.00001 -0.00001 1.77911 A8 1.95372 0.00004 0.00000 0.00004 0.00004 1.95376 A9 2.02230 0.00003 0.00000 0.00003 0.00003 2.02232 A10 2.11388 -0.00001 0.00000 -0.00001 -0.00001 2.11387 A11 2.14697 -0.00001 0.00000 -0.00001 -0.00001 2.14696 A12 1.93239 0.00001 0.00000 0.00001 0.00001 1.93240 A13 2.13703 0.00000 0.00000 0.00000 0.00000 2.13703 A14 2.21351 -0.00001 0.00000 -0.00001 -0.00001 2.21350 A15 1.96342 0.00001 0.00000 0.00001 0.00001 1.96342 A16 1.88256 -0.00002 0.00000 -0.00002 -0.00002 1.88255 A17 1.87988 0.00003 0.00000 0.00003 0.00003 1.87991 A18 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A19 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A20 1.89287 -0.00002 0.00000 -0.00002 -0.00002 1.89285 A21 1.91477 0.00001 0.00000 0.00001 0.00001 1.91478 A22 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A23 1.86536 0.00000 0.00000 0.00000 0.00000 1.86536 A24 1.90699 -0.00002 0.00000 -0.00002 -0.00002 1.90697 A25 1.91856 0.00004 0.00000 0.00004 0.00004 1.91860 A26 1.93128 -0.00002 0.00000 -0.00002 -0.00002 1.93126 A27 1.93827 0.00001 0.00000 0.00001 0.00001 1.93828 A28 1.92605 -0.00002 0.00000 -0.00002 -0.00002 1.92603 A29 1.88229 -0.00002 0.00000 -0.00002 -0.00002 1.88226 A30 1.92309 0.00002 0.00000 0.00002 0.00002 1.92311 A31 1.90366 0.00000 0.00000 0.00000 0.00000 1.90366 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88923 A33 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93159 0.00000 0.00000 0.00000 0.00000 1.93159 A36 1.89359 0.00001 0.00000 0.00001 0.00001 1.89359 A37 1.89109 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88849 -0.00001 0.00000 -0.00001 -0.00001 1.88848 A39 1.98750 -0.00002 0.00000 -0.00002 -0.00002 1.98748 A40 2.14147 0.00002 0.00000 0.00002 0.00002 2.14149 A41 2.15422 -0.00000 0.00000 -0.00000 -0.00000 2.15422 A42 1.93209 0.00003 0.00000 0.00003 0.00003 1.93212 A43 2.10157 -0.00001 0.00000 -0.00001 -0.00001 2.10156 A44 2.24938 -0.00002 0.00000 -0.00002 -0.00002 2.24936 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20318 0.00004 0.00000 0.00004 0.00004 2.20322 A48 2.11552 0.00007 0.00000 0.00007 0.00007 2.11560 A49 2.09681 0.00005 0.00000 0.00006 0.00006 2.09687 A50 2.07085 -0.00012 0.00000 -0.00013 -0.00013 2.07072 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09709 -0.00002 0.00000 -0.00002 -0.00002 2.09708 A53 2.07481 0.00004 0.00000 0.00004 0.00004 2.07485 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09108 -0.00006 0.00000 -0.00007 -0.00007 2.09102 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08931 -0.00007 0.00000 -0.00007 -0.00007 2.08924 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09077 A62 2.10010 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08068 -0.00002 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A67 2.13651 -0.00000 0.00000 -0.00000 -0.00000 2.13651 A68 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A71 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A72 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A73 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A74 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A75 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A76 2.10148 0.00000 0.00000 0.00000 0.00000 2.10148 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A79 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A80 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A81 2.07895 -0.00000 0.00000 -0.00000 -0.00000 2.07895 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15036 0.00000 0.00000 0.00000 0.00000 2.15037 A84 3.14151 0.00003 0.00000 0.00004 0.00004 3.14154 A85 3.13891 0.00020 0.00000 0.00022 0.00022 3.13913 D1 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 D2 3.14062 -0.00005 0.00000 -0.00005 -0.00005 3.14057 D3 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D4 -3.12013 0.00000 0.00000 0.00000 0.00000 -3.12013 D5 1.24949 -0.00007 0.00000 -0.00007 -0.00007 1.24942 D6 -0.85296 -0.00005 0.00000 -0.00005 -0.00005 -0.85301 D7 -2.95427 -0.00002 0.00000 -0.00002 -0.00002 -2.95430 D8 0.00702 -0.00004 0.00000 -0.00004 -0.00004 0.00698 D9 3.07178 -0.00019 0.00000 -0.00020 -0.00020 3.07158 D10 -0.00865 0.00003 0.00000 0.00003 0.00003 -0.00861 D11 -3.12742 -0.00015 0.00000 -0.00016 -0.00016 -3.12757 D12 -3.06651 0.00019 0.00000 0.00021 0.00021 -3.06631 D13 0.09790 0.00002 0.00000 0.00002 0.00002 0.09792 D14 -1.43516 0.00012 0.00000 0.00013 0.00013 -1.43503 D15 2.71207 0.00012 0.00000 0.00013 0.00013 2.71220 D16 0.67225 0.00014 0.00000 0.00015 0.00015 0.67240 D17 1.61393 -0.00006 0.00000 -0.00007 -0.00007 1.61386 D18 -0.52203 -0.00006 0.00000 -0.00006 -0.00006 -0.52209 D19 -2.56185 -0.00004 0.00000 -0.00004 -0.00004 -2.56190 D20 -0.00347 0.00003 0.00000 0.00003 0.00003 -0.00343 D21 3.12956 0.00002 0.00000 0.00002 0.00002 3.12958 D22 -0.00144 -0.00002 0.00000 -0.00002 -0.00002 -0.00145 D23 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D24 0.00596 -0.00001 0.00000 -0.00001 -0.00001 0.00595 D25 3.12349 0.00018 0.00000 0.00019 0.00019 3.12368 D26 -0.00480 0.00002 0.00000 0.00002 0.00002 -0.00477 D27 3.13775 0.00006 0.00000 0.00006 0.00006 3.13781 D28 0.00871 -0.00002 0.00000 -0.00003 -0.00003 0.00868 D29 -3.14123 -0.00002 0.00000 -0.00003 -0.00003 -3.14126 D30 1.12082 0.00012 0.00000 0.00013 0.00013 1.12095 D31 -3.04805 0.00011 0.00000 0.00011 0.00011 -3.04794 D32 -0.92558 0.00009 0.00000 0.00010 0.00010 -0.92549 D33 -3.05468 0.00010 0.00000 0.00011 0.00011 -3.05457 D34 -0.94036 0.00009 0.00000 0.00010 0.00010 -0.94026 D35 1.18211 0.00008 0.00000 0.00008 0.00008 1.18219 D36 -0.96869 0.00008 0.00000 0.00008 0.00008 -0.96861 D37 1.14563 0.00006 0.00000 0.00007 0.00007 1.14569 D38 -3.01509 0.00005 0.00000 0.00005 0.00005 -3.01504 D39 -1.00366 -0.00006 0.00000 -0.00007 -0.00007 -1.00372 D40 1.13423 -0.00004 0.00000 -0.00005 -0.00005 1.13419 D41 -3.08858 -0.00006 0.00000 -0.00007 -0.00007 -3.08864 D42 -3.11076 -0.00006 0.00000 -0.00006 -0.00006 -3.11083 D43 -0.97288 -0.00004 0.00000 -0.00004 -0.00004 -0.97292 D44 1.08750 -0.00006 0.00000 -0.00006 -0.00006 1.08744 D45 1.05766 -0.00007 0.00000 -0.00008 -0.00008 1.05758 D46 -3.08764 -0.00005 0.00000 -0.00006 -0.00006 -3.08770 D47 -1.02726 -0.00007 0.00000 -0.00008 -0.00008 -1.02734 D48 -0.01327 0.00008 0.00000 0.00008 0.00008 -0.01319 D49 -3.12378 0.00013 0.00000 0.00014 0.00014 -3.12364 D50 2.06370 0.00011 0.00000 0.00011 0.00011 2.06381 D51 -1.04682 0.00016 0.00000 0.00017 0.00017 -1.04664 D52 -2.11159 0.00009 0.00000 0.00009 0.00009 -2.11150 D53 1.06108 0.00015 0.00000 0.00015 0.00015 1.06124 D54 1.01688 0.00002 0.00000 0.00002 0.00002 1.01690 D55 3.11329 0.00003 0.00000 0.00003 0.00003 3.11332 D56 -1.07604 0.00001 0.00000 0.00002 0.00002 -1.07603 D57 -1.12272 0.00002 0.00000 0.00002 0.00002 -1.12270 D58 0.97369 0.00003 0.00000 0.00003 0.00003 0.97372 D59 3.06754 0.00001 0.00000 0.00002 0.00002 3.06756 D60 3.08898 0.00000 0.00000 0.00000 0.00000 3.08898 D61 -1.09780 0.00001 0.00000 0.00001 0.00001 -1.09779 D62 0.99606 -0.00000 0.00000 -0.00000 -0.00000 0.99605 D63 2.26527 0.00003 0.00000 0.00003 0.00003 2.26530 D64 -0.87736 -0.00001 0.00000 -0.00001 -0.00001 -0.87738 D65 -1.87115 0.00004 0.00000 0.00004 0.00004 -1.87110 D66 1.26941 0.00000 0.00000 0.00000 0.00000 1.26941 D67 0.20916 0.00006 0.00000 0.00006 0.00006 0.20922 D68 -2.93348 0.00002 0.00000 0.00002 0.00002 -2.93346 D69 -0.00861 0.00001 0.00000 0.00002 0.00002 -0.00859 D70 -3.14121 0.00001 0.00000 0.00002 0.00002 -3.14120 D71 3.11454 0.00001 0.00000 0.00001 0.00001 3.11455 D72 -0.01806 0.00001 0.00000 0.00001 0.00001 -0.01805 D73 3.00691 0.00001 0.00000 0.00001 0.00001 3.00693 D74 -0.13511 0.00000 0.00000 0.00000 0.00000 -0.13511 D75 -0.14413 0.00001 0.00000 0.00001 0.00001 -0.14411 D76 2.99703 0.00000 0.00000 0.00000 0.00000 2.99703 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.01667 0.00001 0.00000 0.00001 0.00001 -0.01666 D79 -0.00493 0.00001 0.00000 0.00001 0.00001 -0.00492 D80 3.12535 0.00002 0.00000 0.00002 0.00002 3.12538 D81 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D82 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D83 0.00338 -0.00001 0.00000 -0.00001 -0.00001 0.00337 D84 3.13887 -0.00002 0.00000 -0.00002 -0.00002 3.13885 D85 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D86 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D87 -3.12731 -0.00001 0.00000 -0.00001 -0.00001 -3.12732 D88 0.00903 -0.00001 0.00000 -0.00001 -0.00001 0.00902 D89 3.14017 -0.00001 0.00000 -0.00001 -0.00001 3.14016 D90 0.00032 -0.00001 0.00000 -0.00001 -0.00001 0.00031 D91 0.00381 -0.00001 0.00000 -0.00001 -0.00001 0.00380 D92 -3.13605 -0.00001 0.00000 -0.00001 -0.00001 -3.13606 D93 3.14148 0.00001 0.00000 0.00001 0.00001 3.14149 D94 0.00185 0.00001 0.00000 0.00001 0.00001 0.00186 D95 -0.00185 0.00001 0.00000 0.00001 0.00001 -0.00184 D96 -3.14148 0.00001 0.00000 0.00001 0.00001 -3.14147 D97 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D98 -3.13549 0.00001 0.00000 0.00001 0.00001 -3.13548 D99 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.11735 0.00004 0.00000 0.00004 0.00004 -3.11731 D102 0.02256 0.00003 0.00000 0.00003 0.00003 0.02259 D103 -0.00520 -0.00001 0.00000 -0.00001 -0.00001 -0.00521 D104 3.13471 -0.00002 0.00000 -0.00003 -0.00003 3.13469 D105 -0.00137 0.00003 0.00000 0.00003 0.00003 -0.00134 D106 3.11722 -0.00004 0.00000 -0.00004 -0.00004 3.11717 D107 -3.11294 0.00008 0.00000 0.00009 0.00009 -3.11285 D108 0.00565 0.00002 0.00000 0.00002 0.00002 0.00567 D109 -3.14113 -0.00001 0.00000 -0.00001 -0.00001 -3.14114 D110 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00138 D111 0.00215 0.00000 0.00000 0.00000 0.00000 0.00216 D112 -3.13851 0.00001 0.00000 0.00001 0.00001 -3.13850 D113 -3.13833 0.00002 0.00000 0.00002 0.00002 -3.13831 D114 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D115 0.00234 0.00002 0.00000 0.00002 0.00002 0.00235 D116 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D117 -0.00201 -0.00001 0.00000 -0.00001 -0.00001 -0.00202 D118 3.13491 -0.00003 0.00000 -0.00003 -0.00003 3.13488 D119 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D120 -0.00360 -0.00002 0.00000 -0.00002 -0.00002 -0.00362 D121 3.11685 -0.00007 0.00000 -0.00007 -0.00007 3.11677 D122 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D123 -0.02017 -0.00005 0.00000 -0.00006 -0.00006 -0.02023 D124 -3.13907 0.00002 0.00000 0.00002 0.00002 -3.13906 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031431 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-1.851937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898676 8.120244 6.741649 2 9 0 -1.904477 10.860901 2.927814 3 9 0 2.410012 9.427418 -0.037789 4 8 0 1.155045 8.358497 4.462168 5 7 0 1.102338 11.255618 4.975552 6 7 0 2.323952 11.009613 5.517054 7 7 0 2.384812 12.863124 4.197087 8 7 0 -0.472562 7.313017 6.517333 9 7 0 3.600027 3.998385 12.065339 10 6 0 3.045905 12.004066 5.017446 11 6 0 1.163455 12.352967 4.193482 12 6 0 -0.011780 10.355868 5.180719 13 6 0 0.014302 9.148228 4.208927 14 6 0 -1.286620 8.303262 4.401441 15 6 0 -1.283393 7.075215 3.491643 16 6 0 -1.429801 7.885103 5.834929 17 6 0 -2.151188 7.400683 8.103706 18 6 0 -0.858158 7.034085 7.811629 19 6 0 2.834975 4.517572 11.338052 20 6 0 0.086519 6.391645 8.726394 21 6 0 -0.211278 6.237562 10.090121 22 6 0 0.682893 5.623812 10.948991 23 6 0 1.910192 5.148448 10.458422 24 6 0 2.221156 5.300111 9.098456 25 6 0 1.317061 5.914588 8.248292 26 6 0 0.127155 9.639460 2.775142 27 6 0 1.230443 9.296564 1.991647 28 6 0 1.333192 9.776175 0.694808 29 6 0 0.373609 10.599279 0.125306 30 6 0 -0.728593 10.952303 0.896565 31 6 0 -0.829132 10.472212 2.192233 32 1 0 4.092932 12.113887 5.265075 33 1 0 0.299846 12.741688 3.670322 34 1 0 0.994240 7.909554 5.312051 35 1 0 -2.139640 8.937469 4.142839 36 1 0 -2.700080 7.274408 9.025752 37 1 0 -1.149168 6.610875 10.488940 38 1 0 0.443028 5.512077 12.000881 39 1 0 3.168587 4.933398 8.718023 40 1 0 1.555473 6.026451 7.196214 41 1 0 2.002511 8.658043 2.401668 42 1 0 0.489595 10.954707 -0.891883 43 1 0 -1.507726 11.597780 0.507690 44 1 0 -0.932784 10.929891 5.058687 45 1 0 0.037249 9.995714 6.210906 46 1 0 -0.408784 6.453270 3.696407 47 1 0 -2.181116 6.473993 3.651322 48 1 0 -1.254910 7.373781 2.440503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800518 0.000000 3 F 8.709286 5.428121 0.000000 4 O 4.656764 4.239923 4.792406 0.000000 5 N 5.381243 3.659231 5.494172 2.942729 0.000000 6 N 6.092941 4.960433 5.776421 3.083431 1.358707 7 N 7.542212 4.900812 5.453338 4.676993 2.198824 8 N 2.566702 5.246190 7.466562 2.822381 4.516802 9 N 9.357592 12.684165 13.318267 9.099270 10.448490 10 C 7.307188 5.493603 5.709543 4.144136 2.083119 11 C 6.396093 3.638734 5.293052 4.003505 1.348905 12 C 3.970981 2.985455 5.827514 2.422249 1.446686 13 C 3.994605 2.873363 4.883848 1.410355 2.492514 14 C 2.847595 3.015765 5.885200 2.443044 3.840980 15 C 3.776740 3.877508 5.624144 2.921423 5.036811 16 C 1.742132 4.187124 7.184130 2.964794 4.302398 17 C 1.712222 6.230877 9.549668 5.010926 5.935596 18 C 2.547217 6.292135 8.833026 4.126250 5.450524 19 C 8.184187 11.551291 12.397457 8.053114 9.427867 20 C 3.979781 7.586952 9.561666 4.816002 6.225667 21 C 4.688162 8.691423 10.937134 6.167581 7.284592 22 C 6.063129 9.922744 11.754135 7.055515 8.220410 23 C 6.765441 10.192835 11.345918 6.843225 8.246939 24 C 6.302410 9.274700 10.027029 5.655571 7.329267 25 C 4.990725 7.946811 9.066072 4.509288 6.267658 26 C 5.215060 2.375449 3.628909 2.354460 2.899096 27 C 6.402802 3.626470 2.350982 2.643696 3.571833 28 C 7.564067 4.079884 1.348284 4.029212 4.535066 29 C 7.786492 3.621073 2.355164 4.943695 4.948405 30 C 6.847979 2.348836 3.612359 4.794731 4.481344 31 C 5.523762 1.359605 4.068986 3.682031 3.477235 32 H 8.186088 6.557567 6.178164 4.835163 3.124756 33 H 6.404791 2.991274 5.402525 4.535500 2.134485 34 H 4.152461 4.774683 5.738390 0.974530 3.364678 35 H 2.828039 2.287177 6.198148 3.360376 4.071565 36 H 2.443769 7.119042 10.625266 6.071535 6.834656 37 H 4.402404 8.706540 11.463538 6.684725 7.552507 38 H 6.754928 10.790795 12.811265 8.089578 9.098252 39 H 7.132582 9.715853 9.870963 5.822195 7.631902 40 H 4.942675 7.318634 8.039131 3.615769 5.699198 41 H 6.568584 4.515968 2.590164 2.248018 3.765977 42 H 8.819602 4.508932 2.598093 5.987403 5.907012 43 H 7.272567 2.560742 4.511839 5.763784 5.185682 44 H 3.819845 2.342983 6.277403 3.365551 2.062699 45 H 3.524023 3.911207 6.708141 2.643489 2.061036 46 H 4.272220 4.717525 5.543950 2.581054 5.194443 47 H 3.574235 4.454768 6.588681 3.916478 5.949672 48 H 4.664657 3.580421 4.877603 3.296161 5.201130 6 7 8 9 10 6 N 0.000000 7 N 2.276296 0.000000 8 N 4.741927 6.659716 0.000000 9 N 9.678105 11.915105 7.638923 0.000000 10 C 1.326560 1.359417 6.052703 10.680392 0.000000 11 C 2.214316 1.323626 5.786012 11.734651 2.084290 12 C 2.448703 3.605207 3.355265 10.042944 3.477449 13 C 3.241980 4.406803 2.988942 10.054924 4.242656 14 C 4.648135 5.857774 2.473919 10.057167 5.731159 15 C 5.709179 6.888634 3.141464 10.335519 6.735316 16 C 4.894311 6.481859 1.307388 8.900773 6.137271 17 C 6.304128 8.104026 2.311288 7.768310 7.597757 18 C 5.585313 7.586796 1.379018 6.869129 6.910129 19 C 8.734515 10.992918 6.480251 1.176353 9.800109 20 C 6.052404 8.226592 2.457936 5.405644 7.349390 21 C 7.079039 9.239351 3.740279 4.841637 8.342292 22 C 7.823417 10.044519 4.881402 3.521068 9.026333 23 C 7.677341 9.947151 5.088719 2.600071 8.825733 24 C 6.740580 9.013843 4.239116 3.521103 7.891633 25 C 5.867944 8.113847 2.855622 4.842893 7.106969 26 C 3.771117 4.184610 4.447021 11.410098 4.374745 27 C 4.069250 4.349355 5.226520 11.626043 4.447688 28 C 5.075139 4.785512 6.574929 12.954164 5.155782 29 C 5.748318 5.074381 7.236956 14.019485 5.748707 30 C 5.538071 4.923208 6.700969 13.850466 5.686361 31 C 4.613586 4.479435 5.367880 12.609762 5.034314 32 H 2.100525 2.149332 6.742421 10.599430 1.081501 33 H 3.241530 2.153907 6.178395 12.562359 3.146375 34 H 3.379427 5.264475 1.989992 8.227652 4.589243 35 H 5.109393 5.990357 3.325089 10.959212 6.087596 36 H 7.176602 8.966933 3.354921 7.724167 8.452960 37 H 7.492070 9.548144 4.089555 5.644908 8.753422 38 H 8.706365 10.895303 5.843885 3.501722 9.883787 39 H 6.919537 9.161535 4.874792 3.502130 7.981458 40 H 5.314324 7.511503 2.495808 5.656998 6.534547 41 H 3.916482 4.588288 4.987362 10.846705 4.373424 42 H 6.666510 5.755998 8.311686 15.031793 6.523499 43 H 6.334148 5.510409 7.452957 14.745141 6.421723 44 H 3.289800 3.935249 3.926988 10.848287 4.121349 45 H 2.595849 4.217648 2.747849 9.106906 3.809177 46 H 5.616303 7.010070 2.949721 9.598752 6.670184 47 H 6.659463 7.871884 3.440513 10.504567 7.731090 48 H 5.957575 6.816602 4.151662 11.296069 6.824749 11 12 13 14 15 11 C 0.000000 12 C 2.518772 0.000000 13 C 3.404577 1.550308 0.000000 14 C 4.737744 2.538835 1.563146 0.000000 15 C 5.859549 3.902905 2.548704 1.528346 0.000000 16 C 5.420437 2.922920 2.514916 1.500082 2.483615 17 C 7.127540 4.674831 4.786707 3.907544 4.704267 18 C 6.743027 4.321145 4.267347 3.663847 4.341060 19 C 10.734629 8.949998 8.956762 8.912663 9.223266 20 C 7.566005 5.319449 5.292586 4.923922 5.454040 21 C 8.605720 6.411121 6.565920 6.146914 6.737285 22 C 9.547217 7.493189 7.635246 7.343626 7.847604 23 C 9.576648 7.659331 7.658252 7.540523 7.902369 24 C 8.655650 6.774611 6.601947 6.586757 6.846110 25 C 7.610375 5.558849 5.335736 5.223331 5.543928 26 C 3.232449 2.513831 1.519798 2.535554 3.013034 27 C 3.767515 3.582656 2.533246 3.623446 3.674745 28 C 4.348493 4.718940 3.805631 4.772003 4.686575 29 C 4.499926 5.075921 4.348633 5.129657 5.147514 30 C 4.051095 4.384464 3.844258 4.428652 4.698302 31 C 3.393028 3.100427 2.555654 3.129574 3.665297 32 H 3.128467 4.466139 5.152262 6.648782 7.578796 33 H 1.081953 2.840871 3.644803 4.769804 5.886212 34 H 4.585166 2.648354 1.926519 2.487275 3.032758 35 H 4.751697 2.759862 2.165237 1.093955 2.150629 36 H 8.004342 5.613077 5.837883 4.943750 5.716034 37 H 8.829079 6.595138 6.872436 6.319867 7.013972 38 H 10.405396 8.377576 8.609294 8.278520 8.822192 39 H 8.918634 7.213213 6.931540 7.059585 7.191840 40 H 7.013906 5.026167 4.587437 4.590438 4.783609 41 H 4.191309 3.829242 2.731197 3.865661 3.806646 42 H 5.316969 6.122620 5.432084 6.180969 6.116310 43 H 4.614172 5.061363 4.692124 5.105294 5.422904 44 H 2.677301 1.092082 2.189381 2.730632 4.175774 45 H 3.300754 1.092428 2.174092 2.809126 4.203309 46 H 6.125801 4.194170 2.775694 2.165673 1.092559 47 H 6.785457 4.702556 3.504614 2.170030 1.092187 48 H 5.806352 4.236390 2.808360 2.170304 1.093091 16 17 18 19 20 16 C 0.000000 17 C 2.429488 0.000000 18 C 2.226736 1.375366 0.000000 19 C 7.733883 6.605691 5.692778 0.000000 20 C 3.590294 2.532436 1.463536 4.229293 0.000000 21 C 4.722907 3.010307 2.498885 3.714210 1.404342 22 C 5.977503 4.391461 3.769183 2.450836 2.425936 23 C 6.326257 5.206925 4.269063 1.423719 2.805574 24 C 5.537354 4.951700 3.760952 2.450496 2.426222 25 C 4.153614 3.775995 2.485060 3.715149 1.403709 26 C 3.855409 6.212614 5.755435 10.338735 6.779923 27 C 4.882616 7.237891 6.584319 10.619254 7.423202 28 C 6.134422 8.525001 7.935378 11.966073 8.804295 29 C 6.574103 8.958821 8.561975 12.991195 9.579421 30 C 5.855497 8.159697 7.949046 12.772213 9.097814 31 C 4.508122 6.791733 6.587804 11.512142 7.757880 32 H 6.979107 8.322329 7.536751 9.806503 7.795904 33 H 5.591389 7.361304 7.146198 11.526363 8.119878 34 H 2.479914 4.236272 3.231983 7.155874 3.845223 35 H 2.115305 4.248566 4.327250 9.800682 5.696137 36 H 3.488253 1.080461 2.219128 6.601796 2.938370 37 H 4.833449 2.705029 2.726130 4.579989 2.163689 38 H 6.867147 5.048244 4.643213 2.673910 3.409253 39 H 6.178185 5.896176 4.631318 2.673716 3.409648 40 H 3.770881 4.056032 2.686945 4.590061 2.152358 41 H 4.915840 7.165711 6.331536 9.884101 6.986397 42 H 7.639146 10.026238 9.640479 14.018160 10.653415 43 H 6.493806 8.702248 8.636942 13.648631 9.858628 44 H 3.181245 4.817879 4.770909 9.733667 5.923405 45 H 2.597745 3.886662 3.483579 8.007805 4.395387 46 H 2.768735 4.832996 4.180231 8.524297 5.054690 47 H 2.706260 4.547898 4.401372 9.384805 5.559254 48 H 3.437174 5.733752 5.396462 10.200562 6.502034 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412975 1.404597 0.000000 24 C 2.789077 2.428068 1.403285 0.000000 25 C 2.415050 2.789353 2.413182 1.384828 0.000000 26 C 8.074427 9.123929 9.076409 7.949786 6.726509 27 C 8.776179 9.696541 9.452788 8.213396 7.112726 28 C 10.157710 11.082115 10.820210 9.562684 8.483351 29 C 10.893310 11.916504 11.783290 10.583574 9.424401 30 C 10.344944 11.464570 11.492477 10.388422 9.143914 31 C 8.982796 10.122944 10.206676 9.151546 7.877432 32 H 8.737190 9.276655 8.958378 8.039023 7.418649 33 H 9.153072 10.187733 10.311587 9.409206 8.282623 34 H 5.203727 6.090701 5.911667 4.759346 3.564493 35 H 6.810157 8.079029 8.405023 7.536913 6.159654 36 H 2.898632 4.227034 5.275117 5.302990 4.311726 37 H 1.085383 2.131287 3.391063 3.874356 3.404057 38 H 2.146031 1.084663 2.159624 3.410387 3.874000 39 H 3.873885 3.410655 2.158424 1.084820 2.147447 40 H 3.397157 3.873867 3.396869 2.142249 1.084538 41 H 8.358941 9.165406 8.788462 7.494697 6.494567 42 H 11.972764 12.986997 12.828101 11.609463 10.470449 43 H 11.056025 12.227341 12.340710 11.285675 10.009746 44 H 6.917648 8.090770 8.406232 7.613245 6.355207 45 H 5.406828 6.479185 6.711580 5.929257 4.737558 46 H 6.400400 7.381038 7.266709 6.117883 4.897793 47 H 6.737528 7.885513 8.051862 7.101357 5.803647 48 H 7.803641 8.900103 8.902640 7.791757 6.517261 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408528 1.386498 0.000000 29 C 2.829067 2.431967 1.386591 0.000000 30 C 2.446408 2.788996 2.382214 1.390797 0.000000 31 C 1.395615 2.379965 2.720735 2.394769 1.385406 32 H 5.296220 5.181359 5.828242 6.522625 6.609104 33 H 3.233418 3.943710 4.326172 4.142764 3.457356 34 H 3.190662 3.606199 4.991803 5.875554 5.632317 35 H 2.738931 4.014229 4.965170 5.021812 4.072947 36 H 7.256505 8.307632 9.588053 9.986003 9.137688 37 H 8.384749 9.223852 10.588024 11.208529 10.537482 38 H 10.111841 10.729731 12.116197 12.919509 12.420732 39 H 8.167935 8.248500 9.549510 10.665313 10.610864 40 H 5.885559 6.155225 7.508537 8.503252 8.316643 41 H 2.149330 1.082549 2.147458 3.406397 3.871420 42 H 3.912583 3.407791 2.148995 1.083723 2.163917 43 H 3.413091 3.872377 3.379952 2.163942 1.083934 44 H 2.829004 4.093171 5.050659 5.114119 4.167188 45 H 3.455355 4.440120 5.670538 6.124700 5.453787 46 H 3.359727 3.698322 4.804766 5.527593 5.308737 47 H 4.014473 4.728654 5.656478 5.998116 5.454702 48 H 2.674956 3.174201 3.939191 4.291393 3.932757 31 32 33 34 35 31 C 0.000000 32 H 6.030271 0.000000 33 H 2.934256 4.162316 0.000000 34 H 4.430030 5.223076 5.150435 0.000000 35 H 2.806729 7.084772 4.543836 3.499267 0.000000 36 H 7.773247 9.149222 8.220179 5.276645 5.188710 37 H 9.156838 9.222338 9.283322 5.751603 6.831330 38 H 11.064850 10.113198 11.031138 7.126863 8.952783 39 H 9.447018 8.021015 9.730281 5.018559 8.071070 40 H 7.105699 6.872036 7.687843 2.722339 5.608118 41 H 3.369461 4.950941 4.602685 3.169728 4.501907 42 H 3.388748 7.227438 4.903368 6.929388 6.027483 43 H 2.136605 7.366577 3.818125 6.553223 4.548722 44 H 2.904612 5.167423 2.594136 3.591664 2.503003 45 H 4.138525 4.672238 3.750186 2.464921 3.183650 46 H 4.311742 7.400591 6.328273 2.588348 3.060459 47 H 4.465709 8.589312 6.740886 3.860277 2.512374 48 H 3.137387 7.684155 5.722251 3.686668 2.475038 36 37 38 39 40 36 H 0.000000 37 H 2.233052 0.000000 38 H 4.672936 2.455282 0.000000 39 H 6.325842 4.959142 4.305891 0.000000 40 H 4.797326 4.301009 4.958522 2.472409 0.000000 41 H 8.240588 8.917844 10.221251 7.424894 5.487513 42 H 11.048896 12.291361 13.994562 11.652616 9.531061 43 H 9.626558 11.163473 13.150462 11.562502 9.228177 44 H 5.676575 6.941784 8.912891 8.134489 5.899506 45 H 4.777221 5.582679 7.334267 6.458944 4.362441 46 H 5.858858 6.834582 8.400936 6.350136 4.035979 47 H 5.458432 6.916406 8.804916 7.527564 5.169976 48 H 6.742692 8.085205 9.886848 8.057919 5.685977 41 42 43 44 45 41 H 0.000000 42 H 4.290811 0.000000 43 H 4.954893 2.522230 0.000000 44 H 4.564756 6.118256 4.635537 0.000000 45 H 4.490201 7.181496 6.122110 1.772360 0.000000 46 H 3.514501 6.490179 6.151550 4.708558 4.366985 47 H 4.882054 6.917385 6.048890 4.836739 4.886219 48 H 3.501661 5.193374 4.652080 4.427706 4.770760 46 47 48 46 H 0.000000 47 H 1.773027 0.000000 48 H 1.772164 1.770186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393555 0.0703968 0.0646800 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1900829916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000396 -0.000245 0.000348 Rot= 1.000000 0.000000 -0.000016 -0.000012 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3186 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2218 1139. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28974755 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016558 -0.000043468 0.000008767 2 9 0.000048939 0.000076774 0.000034961 3 9 0.000003936 0.000009223 0.000002948 4 8 -0.000071338 -0.000057183 0.000118871 5 7 -0.000238945 0.000400233 0.000403120 6 7 0.000035274 -0.000066584 -0.000105690 7 7 -0.000014930 -0.000031353 -0.000039468 8 7 0.000026896 0.000055172 0.000017776 9 7 -0.010129291 0.006759440 -0.009605483 10 6 0.000022450 -0.000105563 -0.000142420 11 6 -0.000018755 0.000142647 0.000185757 12 6 0.000039097 -0.000175261 -0.000267245 13 6 0.000099368 0.000167046 -0.000001770 14 6 -0.000023998 -0.000192781 -0.000156537 15 6 -0.000024209 0.000034303 -0.000041834 16 6 0.000088644 0.000041447 0.000023520 17 6 -0.000018341 0.000002875 -0.000001039 18 6 0.000015682 -0.000040149 -0.000005624 19 6 0.009900790 -0.006486372 0.009362584 20 6 -0.000033516 0.000042871 -0.000036517 21 6 0.000034409 -0.000023456 0.000075905 22 6 -0.000193267 0.000076948 0.000067147 23 6 0.000298034 -0.000312255 0.000305796 24 6 0.000043342 0.000028568 -0.000217451 25 6 0.000079032 -0.000026237 0.000023434 26 6 -0.000013102 -0.000239335 -0.000083775 27 6 -0.000044895 -0.000074301 -0.000026679 28 6 0.000012520 0.000025037 0.000006961 29 6 0.000005110 0.000003795 0.000002101 30 6 0.000002407 0.000008901 0.000006351 31 6 0.000039523 0.000045907 0.000018898 32 1 -0.000000018 -0.000003508 -0.000008051 33 1 0.000043424 -0.000101612 -0.000143235 34 1 0.000038191 0.000063308 0.000032257 35 1 0.000011600 0.000070726 0.000105535 36 1 0.000003434 0.000013050 0.000005945 37 1 -0.000004071 -0.000031493 0.000001252 38 1 0.000003060 0.000000718 -0.000007636 39 1 -0.000010014 -0.000005581 -0.000001298 40 1 -0.000000231 -0.000017438 0.000001365 41 1 0.000001373 0.000004333 -0.000000816 42 1 -0.000007380 -0.000008622 -0.000003652 43 1 0.000000660 0.000003851 0.000002817 44 1 -0.000060715 -0.000084815 0.000073687 45 1 0.000049372 0.000042385 0.000012734 46 1 -0.000011382 -0.000010046 0.000018312 47 1 -0.000017851 0.000017944 -0.000025848 48 1 0.000006241 -0.000000092 0.000003267 ------------------------------------------------------------------- Cartesian Forces: Max 0.010129291 RMS 0.001805881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510524 RMS 0.000963342 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317678 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29215 0.00002 0.00000 0.00005 0.00005 3.29220 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23556 R3 2.56928 0.00000 0.00000 0.00000 0.00000 2.56928 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00001 -0.00001 2.66518 R6 1.84160 -0.00001 0.00000 -0.00002 -0.00002 1.84157 R7 2.56758 -0.00001 0.00000 -0.00003 -0.00003 2.56755 R8 2.54906 0.00000 0.00000 0.00001 0.00001 2.54907 R9 2.73384 -0.00001 0.00000 -0.00002 -0.00002 2.73382 R10 2.50684 -0.00001 0.00000 -0.00002 -0.00002 2.50681 R11 2.56893 -0.00000 0.00000 -0.00000 -0.00000 2.56892 R12 2.50129 -0.00003 0.00000 -0.00011 -0.00011 2.50118 R13 2.47061 -0.00001 0.00000 -0.00003 -0.00003 2.47058 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00001 -0.00001 2.04374 R17 2.04460 -0.00000 0.00000 -0.00001 -0.00001 2.04459 R18 2.92966 -0.00000 0.00000 -0.00000 -0.00000 2.92966 R19 2.06374 -0.00000 0.00000 -0.00001 -0.00001 2.06373 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95392 0.00001 0.00000 0.00004 0.00004 2.95395 R22 2.87200 -0.00000 0.00000 -0.00001 -0.00001 2.87199 R23 2.88816 -0.00001 0.00000 -0.00002 -0.00002 2.88814 R24 2.83474 -0.00000 0.00000 -0.00000 -0.00000 2.83474 R25 2.06727 0.00001 0.00000 0.00002 0.00002 2.06730 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06393 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06564 -0.00000 0.00000 -0.00001 -0.00001 2.06563 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.76568 -0.00004 0.00000 -0.00013 -0.00013 2.76555 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00020 0.00020 2.65282 R35 2.61431 -0.00008 0.00000 -0.00025 -0.00025 2.61406 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00007 0.00000 -0.00023 -0.00023 2.61671 R41 2.05001 -0.00001 0.00000 -0.00002 -0.00002 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 0.00000 0.00000 0.00001 0.00001 2.63797 R44 2.63733 -0.00001 0.00000 -0.00004 -0.00004 2.63729 R45 2.62010 0.00000 0.00000 0.00001 0.00001 2.62011 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62028 -0.00000 0.00000 -0.00001 -0.00001 2.62027 R48 2.62822 0.00000 0.00000 0.00001 0.00001 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61804 -0.00000 0.00000 -0.00001 -0.00001 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85572 0.00001 0.00000 0.00002 0.00002 1.85574 A3 1.91519 0.00001 0.00000 0.00002 0.00002 1.91520 A4 2.12150 -0.00001 0.00000 -0.00003 -0.00003 2.12147 A5 2.24346 -0.00001 0.00000 -0.00003 -0.00003 2.24343 A6 1.77572 -0.00001 0.00000 -0.00005 -0.00005 1.77567 A7 1.77911 -0.00000 0.00000 -0.00001 -0.00001 1.77910 A8 1.95376 -0.00001 0.00000 -0.00004 -0.00004 1.95372 A9 2.02232 0.00001 0.00000 0.00003 0.00003 2.02236 A10 2.11387 -0.00000 0.00000 -0.00001 -0.00001 2.11386 A11 2.14696 -0.00001 0.00000 -0.00002 -0.00002 2.14694 A12 1.93240 0.00000 0.00000 0.00001 0.00001 1.93241 A13 2.13703 0.00000 0.00000 0.00001 0.00001 2.13703 A14 2.21350 -0.00000 0.00000 -0.00000 -0.00000 2.21350 A15 1.96342 0.00000 0.00000 0.00001 0.00001 1.96344 A16 1.88255 -0.00001 0.00000 -0.00004 -0.00004 1.88250 A17 1.87991 0.00003 0.00000 0.00009 0.00009 1.88000 A18 1.93220 0.00000 0.00000 0.00001 0.00001 1.93221 A19 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A20 1.89285 -0.00002 0.00000 -0.00007 -0.00007 1.89278 A21 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A22 1.92661 0.00001 0.00000 0.00002 0.00002 1.92663 A23 1.86536 0.00000 0.00000 0.00000 0.00000 1.86536 A24 1.90697 -0.00002 0.00000 -0.00005 -0.00005 1.90691 A25 1.91860 0.00004 0.00000 0.00012 0.00012 1.91872 A26 1.93126 -0.00003 0.00000 -0.00009 -0.00009 1.93116 A27 1.93828 0.00001 0.00000 0.00002 0.00002 1.93831 A28 1.92603 0.00001 0.00000 0.00002 0.00002 1.92605 A29 1.88226 -0.00003 0.00000 -0.00008 -0.00008 1.88218 A30 1.92311 0.00001 0.00000 0.00002 0.00002 1.92314 A31 1.90366 0.00001 0.00000 0.00003 0.00003 1.90370 A32 1.88923 -0.00000 0.00000 -0.00002 -0.00002 1.88921 A33 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A34 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93158 A36 1.89359 0.00000 0.00000 0.00001 0.00001 1.89361 A37 1.89110 0.00001 0.00000 0.00002 0.00002 1.89112 A38 1.88848 -0.00001 0.00000 -0.00003 -0.00003 1.88845 A39 1.98748 0.00000 0.00000 0.00001 0.00001 1.98749 A40 2.14149 -0.00001 0.00000 -0.00004 -0.00004 2.14145 A41 2.15422 0.00001 0.00000 0.00003 0.00003 2.15424 A42 1.93212 -0.00001 0.00000 -0.00002 -0.00002 1.93209 A43 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A44 2.24936 0.00001 0.00000 0.00002 0.00002 2.24938 A45 1.99136 0.00001 0.00000 0.00004 0.00004 1.99141 A46 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A47 2.20322 -0.00001 0.00000 -0.00003 -0.00003 2.20319 A48 2.11560 -0.00002 0.00000 -0.00007 -0.00007 2.11553 A49 2.09687 -0.00002 0.00000 -0.00006 -0.00006 2.09681 A50 2.07072 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09708 0.00001 0.00000 0.00002 0.00002 2.09709 A53 2.07485 -0.00001 0.00000 -0.00004 -0.00004 2.07481 A54 2.09217 -0.00004 0.00000 -0.00012 -0.00012 2.09205 A55 2.09999 0.00002 0.00000 0.00006 0.00006 2.10004 A56 2.09102 0.00002 0.00000 0.00006 0.00006 2.09108 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09636 A58 2.09754 -0.00001 0.00000 -0.00002 -0.00002 2.09752 A59 2.08924 0.00002 0.00000 0.00007 0.00007 2.08931 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09077 0.00002 0.00000 0.00007 0.00007 2.09084 A62 2.10004 0.00002 0.00000 0.00006 0.00006 2.10010 A63 2.11066 0.00001 0.00000 0.00002 0.00002 2.11068 A64 2.08066 0.00000 0.00000 0.00001 0.00001 2.08068 A65 2.09184 -0.00001 0.00000 -0.00003 -0.00003 2.09181 A66 2.10457 0.00000 0.00000 0.00001 0.00001 2.10459 A67 2.13651 -0.00001 0.00000 -0.00002 -0.00002 2.13649 A68 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08975 0.00000 0.00000 0.00001 0.00001 2.08976 A71 2.10069 -0.00000 0.00000 -0.00001 -0.00001 2.10068 A72 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A73 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A74 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13911 A75 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10148 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A79 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A80 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A81 2.07895 -0.00001 0.00000 -0.00002 -0.00002 2.07893 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15037 0.00000 0.00000 0.00001 0.00001 2.15038 A84 3.14154 -0.00001 0.00000 -0.00003 -0.00003 3.14151 A85 3.13913 0.00018 0.00000 0.00057 0.00057 3.13970 D1 -0.00004 -0.00001 0.00000 -0.00003 -0.00003 -0.00007 D2 3.14057 -0.00005 0.00000 -0.00015 -0.00015 3.14042 D3 0.00481 -0.00000 0.00000 -0.00001 -0.00001 0.00480 D4 -3.12013 -0.00000 0.00000 -0.00000 -0.00000 -3.12013 D5 1.24942 -0.00007 0.00000 -0.00022 -0.00022 1.24920 D6 -0.85301 -0.00005 0.00000 -0.00017 -0.00017 -0.85318 D7 -2.95430 -0.00002 0.00000 -0.00007 -0.00007 -2.95436 D8 0.00698 -0.00003 0.00000 -0.00011 -0.00011 0.00688 D9 3.07158 -0.00018 0.00000 -0.00059 -0.00059 3.07099 D10 -0.00861 0.00003 0.00000 0.00009 0.00009 -0.00853 D11 -3.12757 -0.00015 0.00000 -0.00047 -0.00047 -3.12804 D12 -3.06631 0.00019 0.00000 0.00062 0.00062 -3.06569 D13 0.09792 0.00002 0.00000 0.00006 0.00006 0.09798 D14 -1.43503 0.00012 0.00000 0.00039 0.00039 -1.43464 D15 2.71220 0.00012 0.00000 0.00040 0.00040 2.71260 D16 0.67240 0.00014 0.00000 0.00046 0.00046 0.67286 D17 1.61386 -0.00006 0.00000 -0.00019 -0.00019 1.61367 D18 -0.52209 -0.00006 0.00000 -0.00018 -0.00018 -0.52227 D19 -2.56190 -0.00004 0.00000 -0.00012 -0.00012 -2.56202 D20 -0.00343 0.00003 0.00000 0.00010 0.00010 -0.00334 D21 3.12958 0.00001 0.00000 0.00005 0.00005 3.12962 D22 -0.00145 -0.00001 0.00000 -0.00005 -0.00005 -0.00150 D23 -3.13428 0.00000 0.00000 0.00001 0.00001 -3.13428 D24 0.00595 -0.00001 0.00000 -0.00003 -0.00003 0.00592 D25 3.12368 0.00017 0.00000 0.00056 0.00056 3.12424 D26 -0.00477 0.00002 0.00000 0.00006 0.00006 -0.00471 D27 3.13781 0.00006 0.00000 0.00018 0.00018 3.13799 D28 0.00868 -0.00002 0.00000 -0.00007 -0.00007 0.00861 D29 -3.14126 -0.00002 0.00000 -0.00007 -0.00007 -3.14133 D30 1.12095 0.00011 0.00000 0.00036 0.00036 1.12131 D31 -3.04794 0.00011 0.00000 0.00036 0.00036 -3.04758 D32 -0.92549 0.00009 0.00000 0.00028 0.00028 -0.92520 D33 -3.05457 0.00010 0.00000 0.00032 0.00032 -3.05425 D34 -0.94026 0.00010 0.00000 0.00032 0.00032 -0.93994 D35 1.18219 0.00008 0.00000 0.00024 0.00024 1.18243 D36 -0.96861 0.00007 0.00000 0.00024 0.00024 -0.96837 D37 1.14569 0.00007 0.00000 0.00023 0.00023 1.14593 D38 -3.01504 0.00005 0.00000 0.00016 0.00016 -3.01488 D39 -1.00372 -0.00006 0.00000 -0.00018 -0.00018 -1.00390 D40 1.13419 -0.00004 0.00000 -0.00012 -0.00012 1.13406 D41 -3.08864 -0.00006 0.00000 -0.00018 -0.00018 -3.08882 D42 -3.11083 -0.00005 0.00000 -0.00017 -0.00017 -3.11100 D43 -0.97292 -0.00004 0.00000 -0.00011 -0.00011 -0.97303 D44 1.08744 -0.00005 0.00000 -0.00017 -0.00017 1.08727 D45 1.05758 -0.00007 0.00000 -0.00023 -0.00023 1.05735 D46 -3.08770 -0.00005 0.00000 -0.00017 -0.00017 -3.08786 D47 -1.02734 -0.00007 0.00000 -0.00023 -0.00023 -1.02757 D48 -0.01319 0.00008 0.00000 0.00025 0.00025 -0.01294 D49 -3.12364 0.00013 0.00000 0.00043 0.00043 -3.12321 D50 2.06381 0.00010 0.00000 0.00033 0.00033 2.06413 D51 -1.04664 0.00016 0.00000 0.00051 0.00051 -1.04614 D52 -2.11150 0.00009 0.00000 0.00028 0.00028 -2.11122 D53 1.06124 0.00014 0.00000 0.00046 0.00046 1.06169 D54 1.01690 0.00003 0.00000 0.00009 0.00009 1.01699 D55 3.11332 0.00003 0.00000 0.00011 0.00011 3.11342 D56 -1.07603 0.00002 0.00000 0.00007 0.00007 -1.07596 D57 -1.12270 0.00001 0.00000 0.00003 0.00003 -1.12266 D58 0.97372 0.00002 0.00000 0.00005 0.00005 0.97377 D59 3.06756 0.00000 0.00000 0.00002 0.00002 3.06757 D60 3.08898 0.00001 0.00000 0.00002 0.00002 3.08900 D61 -1.09779 0.00001 0.00000 0.00004 0.00004 -1.09775 D62 0.99605 -0.00000 0.00000 -0.00000 -0.00000 0.99605 D63 2.26530 0.00003 0.00000 0.00008 0.00008 2.26538 D64 -0.87738 -0.00001 0.00000 -0.00005 -0.00005 -0.87743 D65 -1.87110 0.00004 0.00000 0.00014 0.00014 -1.87096 D66 1.26941 0.00000 0.00000 0.00001 0.00001 1.26942 D67 0.20922 0.00006 0.00000 0.00018 0.00018 0.20940 D68 -2.93346 0.00002 0.00000 0.00005 0.00005 -2.93340 D69 -0.00859 0.00002 0.00000 0.00005 0.00005 -0.00855 D70 -3.14120 0.00002 0.00000 0.00005 0.00005 -3.14115 D71 3.11455 0.00001 0.00000 0.00003 0.00003 3.11458 D72 -0.01805 0.00001 0.00000 0.00004 0.00004 -0.01802 D73 3.00693 0.00002 0.00000 0.00005 0.00005 3.00698 D74 -0.13511 0.00001 0.00000 0.00002 0.00002 -0.13510 D75 -0.14411 0.00002 0.00000 0.00005 0.00005 -0.14406 D76 2.99703 0.00000 0.00000 0.00002 0.00002 2.99705 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.01666 0.00001 0.00000 0.00003 0.00003 -0.01663 D79 -0.00492 0.00001 0.00000 0.00003 0.00003 -0.00489 D80 3.12538 0.00002 0.00000 0.00007 0.00007 3.12544 D81 -3.13779 0.00000 0.00000 0.00001 0.00001 -3.13778 D82 -0.00230 -0.00000 0.00000 -0.00001 -0.00001 -0.00232 D83 0.00337 -0.00001 0.00000 -0.00003 -0.00003 0.00334 D84 3.13885 -0.00001 0.00000 -0.00005 -0.00005 3.13881 D85 0.00312 -0.00000 0.00000 -0.00001 -0.00001 0.00310 D86 3.13946 -0.00000 0.00000 -0.00001 -0.00001 3.13945 D87 -3.12732 -0.00001 0.00000 -0.00004 -0.00004 -3.12737 D88 0.00902 -0.00001 0.00000 -0.00004 -0.00004 0.00898 D89 3.14016 -0.00001 0.00000 -0.00002 -0.00002 3.14014 D90 0.00031 -0.00001 0.00000 -0.00002 -0.00002 0.00029 D91 0.00380 -0.00001 0.00000 -0.00003 -0.00003 0.00377 D92 -3.13606 -0.00001 0.00000 -0.00002 -0.00002 -3.13608 D93 3.14149 0.00001 0.00000 0.00003 0.00003 3.14152 D94 0.00186 0.00001 0.00000 0.00003 0.00003 0.00190 D95 -0.00184 0.00001 0.00000 0.00003 0.00003 -0.00181 D96 -3.14147 0.00001 0.00000 0.00003 0.00003 -3.14144 D97 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D98 -3.13548 0.00001 0.00000 0.00002 0.00002 -3.13546 D99 3.13958 -0.00000 0.00000 -0.00001 -0.00001 3.13958 D100 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D101 -3.11731 0.00004 0.00000 0.00013 0.00013 -3.11718 D102 0.02259 0.00003 0.00000 0.00009 0.00009 0.02269 D103 -0.00521 -0.00001 0.00000 -0.00004 -0.00004 -0.00525 D104 3.13469 -0.00002 0.00000 -0.00008 -0.00008 3.13461 D105 -0.00134 0.00003 0.00000 0.00008 0.00008 -0.00126 D106 3.11717 -0.00004 0.00000 -0.00013 -0.00013 3.11705 D107 -3.11285 0.00008 0.00000 0.00026 0.00026 -3.11259 D108 0.00567 0.00001 0.00000 0.00005 0.00005 0.00571 D109 -3.14114 -0.00001 0.00000 -0.00002 -0.00002 -3.14116 D110 0.00138 -0.00000 0.00000 -0.00001 -0.00001 0.00138 D111 0.00216 0.00000 0.00000 0.00001 0.00001 0.00217 D112 -3.13850 0.00001 0.00000 0.00003 0.00003 -3.13848 D113 -3.13831 0.00002 0.00000 0.00006 0.00006 -3.13824 D114 0.00023 0.00000 0.00000 0.00002 0.00002 0.00024 D115 0.00235 0.00002 0.00000 0.00005 0.00005 0.00240 D116 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D117 -0.00202 -0.00001 0.00000 -0.00004 -0.00004 -0.00206 D118 3.13488 -0.00003 0.00000 -0.00010 -0.00010 3.13478 D119 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D120 -0.00362 -0.00001 0.00000 -0.00005 -0.00005 -0.00367 D121 3.11677 -0.00007 0.00000 -0.00021 -0.00021 3.11656 D122 -0.00205 -0.00000 0.00000 -0.00001 -0.00001 -0.00206 D123 -0.02023 -0.00005 0.00000 -0.00016 -0.00016 -0.02039 D124 -3.13906 0.00001 0.00000 0.00005 0.00005 -3.13901 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.032461 0.000006 NO RMS Displacement 0.003177 0.000004 NO Predicted change in Energy=-9.895628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897998 8.119750 6.742432 2 9 0 -1.903728 10.861239 2.928729 3 9 0 2.409873 9.426572 -0.037578 4 8 0 1.155639 8.358609 4.462833 5 7 0 1.102226 11.256018 4.975746 6 7 0 2.324170 11.010260 5.516570 7 7 0 2.383997 12.863469 4.196109 8 7 0 -0.471778 7.312803 6.517996 9 7 0 3.582850 4.009203 12.048673 10 6 0 3.045692 12.004635 5.016215 11 6 0 1.162735 12.353227 4.193426 12 6 0 -0.011479 10.355857 5.181268 13 6 0 0.014786 9.148160 4.209552 14 6 0 -1.286048 8.303049 4.402179 15 6 0 -1.282844 7.075054 3.492328 16 6 0 -1.429079 7.884849 5.835670 17 6 0 -2.150472 7.400109 8.104380 18 6 0 -0.857399 7.033652 7.812231 19 6 0 2.835244 4.517217 11.337854 20 6 0 0.087256 6.391160 8.726872 21 6 0 -0.210690 6.236817 10.090641 22 6 0 0.683337 5.623066 10.949448 23 6 0 1.910918 5.147826 10.458715 24 6 0 2.222024 5.299749 9.098530 25 6 0 1.317919 5.914268 8.248609 26 6 0 0.127455 9.639151 2.775677 27 6 0 1.230567 9.296012 1.992035 28 6 0 1.333214 9.775542 0.695154 29 6 0 0.373696 10.598788 0.125758 30 6 0 -0.728301 10.952089 0.897189 31 6 0 -0.828725 10.472080 2.192893 32 1 0 4.092870 12.114606 5.263125 33 1 0 0.298864 12.741494 3.670367 34 1 0 0.995008 7.909844 5.312828 35 1 0 -2.139112 8.937266 4.143697 36 1 0 -2.699356 7.273673 9.026411 37 1 0 -1.148652 6.609950 10.489433 38 1 0 0.443409 5.511130 12.001289 39 1 0 3.169473 4.933178 8.718040 40 1 0 1.556298 6.026339 7.196552 41 1 0 2.002594 8.657397 2.401979 42 1 0 0.489593 10.954148 -0.891465 43 1 0 -1.507335 11.597759 0.508434 44 1 0 -0.932711 10.929550 5.059431 45 1 0 0.037845 9.995784 6.211470 46 1 0 -0.408203 6.453125 3.697008 47 1 0 -2.180549 6.473807 3.652019 48 1 0 -1.254455 7.373680 2.441207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800903 0.000000 3 F 8.709180 5.428112 0.000000 4 O 4.656781 4.239854 4.792426 0.000000 5 N 5.381371 3.658126 5.494564 2.942942 0.000000 6 N 6.093343 4.959259 5.776156 3.083355 1.358689 7 N 7.542288 4.898955 5.453167 4.676939 2.198788 8 N 2.566726 5.246400 7.466424 2.822392 4.517186 9 N 9.330283 12.658053 13.296663 9.074892 10.425743 10 C 7.307504 5.491968 5.708897 4.143915 2.083056 11 C 6.396039 3.637125 5.293587 4.003699 1.348909 12 C 3.971070 2.984954 5.827768 2.422253 1.446675 13 C 3.994674 2.873299 4.883858 1.410350 2.492518 14 C 2.847590 3.016111 5.885030 2.443072 3.840945 15 C 3.776677 3.877930 5.623703 2.921575 5.036820 16 C 1.742160 4.187422 7.183976 2.964776 4.302529 17 C 1.712186 6.231185 9.549596 5.010984 5.936028 18 C 2.547180 6.292362 8.832929 4.126294 5.451069 19 C 8.183289 11.550665 12.396901 8.052532 9.428213 20 C 3.979670 7.587100 9.561583 4.816050 6.226392 21 C 4.688024 8.691642 10.937217 6.167746 7.285484 22 C 6.062869 9.922867 11.754247 7.055667 8.221358 23 C 6.765262 10.192905 11.345871 6.843258 8.247845 24 C 6.302241 9.274613 10.026686 5.655395 7.329968 25 C 4.990659 7.946864 9.065845 4.509239 6.268369 26 C 5.215083 2.375422 3.628915 2.354452 2.899094 27 C 6.402727 3.626449 2.350987 2.643705 3.572202 28 C 7.564018 4.079876 1.348284 4.029222 4.535265 29 C 7.786526 3.621075 2.355162 4.943689 4.948242 30 C 6.848109 2.348837 3.612358 4.794704 4.480830 31 C 5.523916 1.359607 4.068981 3.681995 3.476694 32 H 8.186541 6.555877 6.177010 4.834801 3.124694 33 H 6.404532 2.989448 5.403140 4.535608 2.134488 34 H 4.152508 4.774655 5.738394 0.974518 3.364818 35 H 2.828014 2.287624 6.198044 3.360368 4.071263 36 H 2.443741 7.119367 10.625211 6.071600 6.835129 37 H 4.402242 8.706771 11.463614 6.684870 7.553353 38 H 6.754663 10.790925 12.811401 8.089730 9.099232 39 H 7.132424 9.715729 9.870584 5.822018 7.632600 40 H 4.942606 7.318631 8.038832 3.615693 5.699799 41 H 6.568440 4.515943 2.590163 2.248049 3.766666 42 H 8.819636 4.508936 2.598093 5.987399 5.906828 43 H 7.272772 2.560745 4.511840 5.763748 5.184927 44 H 3.819663 2.342527 6.277843 3.365542 2.062657 45 H 3.524287 3.910896 6.708288 2.643395 2.061094 46 H 4.272157 4.717872 5.543472 2.581272 5.194647 47 H 3.574145 4.455260 6.588166 3.916638 5.949656 48 H 4.664589 3.580824 4.877094 3.296303 5.200998 6 7 8 9 10 6 N 0.000000 7 N 2.276309 0.000000 8 N 4.742506 6.660068 0.000000 9 N 9.657507 11.895294 7.611975 0.000000 10 C 1.326548 1.359415 6.053200 10.661657 0.000000 11 C 2.214318 1.323569 5.786288 11.712583 2.084233 12 C 2.448659 3.605130 3.355427 10.018007 3.477357 13 C 3.241754 4.406457 2.989012 10.029545 4.242234 14 C 4.648067 5.857399 2.473925 10.030560 5.730859 15 C 5.709112 6.888162 3.141500 10.309484 6.734926 16 C 4.894578 6.481849 1.307375 8.873638 6.137403 17 C 6.304948 8.104585 2.311331 7.741232 7.598588 18 C 5.586220 7.587473 1.379011 6.841823 6.911041 19 C 8.735453 10.994001 6.479408 1.149894 9.801470 20 C 6.053586 8.227613 2.457861 5.378406 7.350674 21 C 7.080494 9.240694 3.740282 4.815298 8.343952 22 C 7.824982 10.046057 4.881318 3.495715 9.028199 23 C 7.678783 9.948627 5.088579 2.572894 8.827476 24 C 6.741721 9.014978 4.238881 3.495812 7.892985 25 C 5.869047 8.114842 2.855510 4.816604 7.108174 26 C 3.770676 4.183998 4.447013 11.385277 4.373973 27 C 4.069025 4.349149 5.226415 11.602566 4.447133 28 C 5.074699 4.784989 6.574843 12.931122 5.154901 29 C 5.747566 5.073249 7.236935 13.995614 5.747395 30 C 5.537116 4.921651 6.701021 13.825530 5.684827 31 C 4.612723 4.478079 5.367957 12.584402 5.032989 32 H 2.100503 2.149317 6.742998 10.583068 1.081499 33 H 3.241527 2.153848 6.178475 12.539277 3.146320 34 H 3.379462 5.264480 1.990062 8.202654 4.589183 35 H 5.109106 5.989685 3.325083 10.932305 6.087054 36 H 7.177526 8.967615 3.354964 7.697853 8.453949 37 H 7.493503 9.549452 4.089557 5.619806 8.755070 38 H 8.708000 10.896954 5.843808 3.480534 9.885784 39 H 6.920612 9.162660 4.874579 3.481053 7.982752 40 H 5.315208 7.512263 2.495701 5.631947 6.535456 41 H 3.916638 4.588618 4.987188 10.824122 4.373361 42 H 6.665714 5.754796 8.311663 15.008254 6.522105 43 H 6.333010 5.508487 7.453057 14.719826 6.419945 44 H 3.289797 3.935215 3.926924 10.822707 4.121330 45 H 2.596022 4.217787 2.748101 9.081803 3.809365 46 H 5.616418 7.009850 2.949756 9.573483 6.670005 47 H 6.659463 7.871397 3.440587 10.478303 7.730762 48 H 5.957275 6.815849 4.151686 11.270432 6.824051 11 12 13 14 15 11 C 0.000000 12 C 2.518750 0.000000 13 C 3.404483 1.550308 0.000000 14 C 4.737516 2.538803 1.563165 0.000000 15 C 5.859310 3.902891 2.548730 1.528337 0.000000 16 C 5.420412 2.922962 2.514948 1.500082 2.483628 17 C 7.127853 4.675074 4.786827 3.907534 4.704197 18 C 6.743484 4.321411 4.267452 3.663818 4.341000 19 C 10.735138 8.949698 8.956188 8.911854 9.222443 20 C 7.566706 5.319763 5.292682 4.923845 5.453929 21 C 8.606620 6.411561 6.566123 6.146894 6.737203 22 C 9.548231 7.493595 7.635407 7.343535 7.847470 23 C 9.577653 7.659676 7.658330 7.540401 7.902207 24 C 8.656425 6.774784 6.601838 6.586508 6.845825 25 C 7.611096 5.559099 5.335746 5.223211 5.543790 26 C 3.232341 2.513929 1.519791 2.535482 3.012827 27 C 3.767930 3.582898 2.533251 3.623274 3.674339 28 C 4.348728 4.719130 3.805634 4.771876 4.686211 29 C 4.499619 5.075979 4.348622 5.129614 5.147292 30 C 4.050233 4.384366 3.844228 4.428708 4.698262 31 C 3.392162 3.100288 2.555619 3.129662 3.665316 32 H 3.128400 4.466048 5.151756 6.648454 7.578332 33 H 1.081949 2.840845 3.644649 4.769411 5.885749 34 H 4.585286 2.648264 1.926520 2.487389 3.033102 35 H 4.751153 2.759669 2.165199 1.093967 2.150654 36 H 8.004709 5.613347 5.838014 4.943742 5.715946 37 H 8.829918 6.595574 6.872627 6.319820 7.013831 38 H 10.406461 8.378005 8.609463 8.278423 8.822031 39 H 8.919432 7.213366 6.931420 7.059345 7.191580 40 H 7.014498 5.026333 4.587395 4.590301 4.783494 41 H 4.192113 3.829583 2.731218 3.865427 3.806150 42 H 5.316640 6.122672 5.432073 6.180930 6.116089 43 H 4.612935 5.061154 4.692085 5.105422 5.422995 44 H 2.677259 1.092079 2.189383 2.730446 4.175590 45 H 3.300821 1.092429 2.174092 2.809195 4.203406 46 H 6.125805 4.194250 2.775759 2.165663 1.092559 47 H 6.785150 4.702529 3.504640 2.170023 1.092187 48 H 5.805943 4.236307 2.808344 2.170285 1.093087 16 17 18 19 20 16 C 0.000000 17 C 2.429491 0.000000 18 C 2.226689 1.375384 0.000000 19 C 7.733008 6.604830 5.691930 0.000000 20 C 3.590185 2.532371 1.463468 4.228513 0.000000 21 C 4.722844 3.010189 2.498866 3.713526 1.404443 22 C 5.977347 4.391215 3.769052 2.450401 2.425927 23 C 6.326090 5.206781 4.268934 1.423001 2.805513 24 C 5.537106 4.951623 3.760829 2.450095 2.426220 25 C 4.153487 3.776011 2.485046 3.714493 1.403813 26 C 3.855377 6.212676 5.755470 10.338143 6.779955 27 C 4.882481 7.237861 6.584265 10.618672 7.423163 28 C 6.134321 8.524986 7.935334 11.965497 8.804257 29 C 6.574083 8.958872 8.561989 12.990605 9.579423 30 C 5.855566 8.159825 7.949127 12.771606 9.097865 31 C 4.508217 6.791885 6.587911 11.511532 7.757952 32 H 6.979296 8.323372 7.537851 9.808377 7.797456 33 H 5.591183 7.361393 7.146428 11.526590 8.120330 34 H 2.479956 4.236347 3.232048 7.155230 3.845271 35 H 2.115302 4.248529 4.327202 9.799844 5.696040 36 H 3.488262 1.080463 2.219156 6.600956 2.938326 37 H 4.833375 2.704898 2.726126 4.579386 2.163783 38 H 6.866993 5.048005 4.643100 2.673740 3.409267 39 H 6.177952 5.896113 4.631217 2.673604 3.409670 40 H 3.770747 4.056050 2.686945 4.589502 2.152454 41 H 4.915633 7.165620 6.331424 9.883534 6.986317 42 H 7.639127 10.026284 9.640488 14.017575 10.653410 43 H 6.493941 8.702430 8.637068 13.648018 9.858708 44 H 3.181059 4.817843 4.770912 9.733144 5.923466 45 H 2.597910 3.887077 3.483981 8.007493 4.395794 46 H 2.768736 4.832930 4.180173 8.523510 5.054588 47 H 2.706304 4.547797 4.401308 9.383948 5.559128 48 H 3.437175 5.733679 5.396404 10.199772 6.501933 21 22 23 24 25 21 C 0.000000 22 C 1.383301 0.000000 23 C 2.413007 1.404859 0.000000 24 C 2.789351 2.428578 1.403557 0.000000 25 C 2.415319 2.789628 2.413224 1.384704 0.000000 26 C 8.074585 9.124060 9.076443 7.949597 6.726436 27 C 8.776293 9.696661 9.452777 8.213122 7.112562 28 C 10.157824 11.082235 10.820195 9.562397 8.483180 29 C 10.893448 11.916625 11.783295 10.583325 9.424277 30 C 10.345109 11.464690 11.492508 10.388232 9.143853 31 C 8.982975 10.123069 10.206720 9.151388 7.877399 32 H 8.739218 9.278969 8.960529 8.040688 7.420084 33 H 9.153708 10.188466 10.312331 9.409732 8.283102 34 H 5.203866 6.090810 5.911665 4.759170 3.564464 35 H 6.810094 8.078885 8.404883 7.536671 6.159536 36 H 2.898468 4.226723 5.274974 5.302977 4.311781 37 H 1.085373 2.131135 3.391123 3.874622 3.404297 38 H 2.145936 1.084649 2.159886 3.410889 3.874260 39 H 3.874146 3.411158 2.158700 1.084807 2.147360 40 H 3.397396 3.874134 3.396947 2.142112 1.084531 41 H 8.359029 9.165524 8.788429 7.494381 6.494353 42 H 11.972897 12.987116 12.828099 11.609201 10.470314 43 H 11.056205 12.227459 12.340753 11.285512 10.009717 44 H 6.917813 8.090901 8.406357 7.613234 6.355253 45 H 5.407363 6.479642 6.711944 5.929461 4.737858 46 H 6.400340 7.380945 7.266555 6.117582 4.897646 47 H 6.737386 7.885307 8.051673 7.101094 5.803533 48 H 7.803573 8.899992 8.902497 7.791473 6.517125 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408533 1.386501 0.000000 29 C 2.829065 2.431963 1.386586 0.000000 30 C 2.446394 2.788986 2.382211 1.390800 0.000000 31 C 1.395596 2.379950 2.720729 2.394769 1.385404 32 H 5.295261 5.180471 5.826944 6.520929 6.607309 33 H 3.233324 3.944137 4.326505 4.142590 3.456524 34 H 3.190656 3.606191 4.991806 5.875555 5.632311 35 H 2.738876 4.014110 4.965098 5.021821 4.073047 36 H 7.256585 8.307623 9.588056 9.986074 9.137837 37 H 8.384900 9.223957 10.588132 11.208664 10.537648 38 H 10.111988 10.729870 12.116338 12.919650 12.420869 39 H 8.167725 8.248201 9.549190 10.665028 10.610638 40 H 5.885418 6.154987 7.508293 8.503057 8.316513 41 H 2.149334 1.082548 2.147456 3.406390 3.871408 42 H 3.912581 3.407790 2.148993 1.083723 2.163921 43 H 3.413074 3.872366 3.379950 2.163946 1.083934 44 H 2.829243 4.093548 5.051046 5.114414 4.167320 45 H 3.455415 4.440259 5.670646 6.124729 5.453722 46 H 3.359545 3.697906 4.804385 5.527361 5.308685 47 H 4.014257 4.728223 5.656062 5.997846 5.454643 48 H 2.674678 3.173712 3.938740 4.291095 3.932663 31 32 33 34 35 31 C 0.000000 32 H 6.028790 0.000000 33 H 2.933364 4.162252 0.000000 34 H 4.430017 5.222953 5.150450 0.000000 35 H 2.806849 7.084222 4.543117 3.499310 0.000000 36 H 7.773419 9.150480 8.220316 5.276716 5.188672 37 H 9.157018 9.224374 9.283899 5.751716 6.831236 38 H 11.064989 10.115696 11.031922 7.126962 8.952629 39 H 9.446828 8.022593 9.730837 5.018397 8.070837 40 H 7.105600 6.873087 7.688200 2.722325 5.607984 41 H 3.369445 4.950526 4.603407 3.169718 4.501737 42 H 3.388749 7.225597 4.903193 6.929393 6.027500 43 H 2.136601 7.364544 3.816845 6.553216 4.548900 44 H 2.904674 5.167428 2.594111 3.591509 2.502632 45 H 4.138449 4.672472 3.750234 2.464724 3.183596 46 H 4.311752 7.400321 6.328052 2.588805 3.060479 47 H 4.465721 8.588950 6.740306 3.860654 2.512389 48 H 3.137353 7.683325 5.721631 3.686972 2.475054 36 37 38 39 40 36 H 0.000000 37 H 2.232856 0.000000 38 H 4.672625 2.455151 0.000000 39 H 6.325833 4.959395 4.306411 0.000000 40 H 4.797377 4.301212 4.958776 2.472298 0.000000 41 H 8.240518 8.917921 10.221389 7.424556 5.487220 42 H 11.048963 12.291491 13.994702 11.652314 9.530855 43 H 9.626763 11.163657 13.150595 11.562300 9.228082 44 H 5.676567 6.941938 8.913045 8.134483 5.899486 45 H 4.777662 5.583244 7.334753 6.459100 4.362635 46 H 5.858773 6.834464 8.400814 6.349863 4.035867 47 H 5.458300 6.916183 8.804669 7.527339 5.169910 48 H 6.742600 8.085075 9.886708 8.057656 5.685857 41 42 43 44 45 41 H 0.000000 42 H 4.290806 0.000000 43 H 4.954881 2.522236 0.000000 44 H 4.565167 6.118555 4.635544 0.000000 45 H 4.490406 7.181520 6.121970 1.772313 0.000000 46 H 3.513952 6.489941 6.151614 4.708470 4.367140 47 H 4.881532 6.917107 6.048986 4.836482 4.886347 48 H 3.501119 5.193088 4.652139 4.427508 4.770781 46 47 48 46 H 0.000000 47 H 1.773037 0.000000 48 H 1.772174 1.770166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395290 0.0704406 0.0647306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0778986501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000920 0.000256 -0.000319 Rot= 1.000000 0.000000 0.000011 0.000026 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1107 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3487 3320. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900281 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015486 -0.000013610 -0.000068496 2 9 0.000037148 0.000069240 0.000028115 3 9 0.000004492 0.000008140 0.000002079 4 8 -0.000060191 -0.000049722 0.000103885 5 7 -0.000263179 0.000386983 0.000408658 6 7 0.000042757 -0.000066973 -0.000124906 7 7 0.000031264 -0.000015447 -0.000036015 8 7 0.000006989 0.000060571 0.000036377 9 7 0.030613434 -0.020896479 0.029100513 10 6 0.000055035 -0.000087270 -0.000122547 11 6 -0.000059127 0.000104977 0.000154841 12 6 0.000022744 -0.000164213 -0.000264745 13 6 0.000079978 0.000144225 -0.000000187 14 6 -0.000020058 -0.000180171 -0.000148451 15 6 -0.000025592 0.000041445 -0.000044179 16 6 0.000021505 0.000069307 0.000003105 17 6 0.000051088 -0.000028387 -0.000001657 18 6 -0.000086764 0.000003453 -0.000016670 19 6 -0.029744339 0.020400585 -0.028295944 20 6 0.000142167 -0.000068246 0.000116604 21 6 -0.000084649 0.000101255 -0.000227246 22 6 0.000594814 -0.000236982 -0.000201073 23 6 -0.001047355 0.000628367 -0.000998529 24 6 -0.000121121 -0.000084866 0.000662577 25 6 -0.000214034 0.000125682 -0.000067394 26 6 0.000014282 -0.000224763 -0.000068748 27 6 -0.000047122 -0.000074351 -0.000030243 28 6 0.000011007 0.000020196 0.000010800 29 6 0.000000806 0.000006401 0.000001540 30 6 0.000002085 0.000008445 0.000002171 31 6 0.000038239 0.000058412 0.000015697 32 1 0.000002283 -0.000000436 -0.000005052 33 1 0.000035890 -0.000091777 -0.000127570 34 1 0.000023825 0.000049891 0.000046244 35 1 0.000011302 0.000065687 0.000101147 36 1 0.000010176 0.000010005 0.000002365 37 1 -0.000031729 -0.000010606 -0.000022938 38 1 0.000000923 -0.000005148 0.000024012 39 1 0.000019716 -0.000016221 -0.000006567 40 1 -0.000024786 -0.000001235 -0.000017659 41 1 0.000001870 0.000003701 0.000000885 42 1 -0.000007466 -0.000008214 -0.000003637 43 1 0.000000422 0.000003857 0.000002030 44 1 -0.000060651 -0.000086269 0.000072535 45 1 0.000056321 0.000037944 0.000010778 46 1 -0.000010492 -0.000010667 0.000017907 47 1 -0.000017204 0.000016696 -0.000022055 48 1 0.000008786 -0.000003412 -0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.030613434 RMS 0.005481459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047123116 RMS 0.002924275 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315648 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29220 -0.00004 0.00000 -0.00004 -0.00004 3.29217 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56928 0.00000 0.00000 0.00000 0.00000 2.56929 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84157 0.00001 0.00000 0.00001 0.00001 1.84159 R7 2.56755 0.00001 0.00000 0.00002 0.00002 2.56756 R8 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R9 2.73382 0.00000 0.00000 0.00000 0.00000 2.73382 R10 2.50681 0.00001 0.00000 0.00001 0.00001 2.50682 R11 2.56892 0.00000 0.00000 0.00000 0.00000 2.56893 R12 2.50118 0.00003 0.00000 0.00003 0.00003 2.50121 R13 2.47058 0.00003 0.00000 0.00003 0.00003 2.47061 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04459 R18 2.92966 -0.00000 0.00000 -0.00000 -0.00000 2.92966 R19 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95395 -0.00000 0.00000 -0.00000 -0.00000 2.95395 R22 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R23 2.88814 -0.00000 0.00000 -0.00000 -0.00000 2.88813 R24 2.83474 0.00000 0.00000 0.00000 0.00000 2.83475 R25 2.06730 0.00001 0.00000 0.00001 0.00001 2.06730 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.59910 -0.00003 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76555 0.00012 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63729 0.00001 0.00000 0.00001 0.00001 2.63730 R45 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85574 -0.00001 0.00000 -0.00001 -0.00001 1.85573 A3 1.91520 -0.00001 0.00000 -0.00001 -0.00001 1.91519 A4 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A5 2.24343 -0.00000 0.00000 -0.00001 -0.00001 2.24343 A6 1.77567 0.00001 0.00000 0.00002 0.00002 1.77569 A7 1.77910 0.00000 0.00000 0.00000 0.00000 1.77910 A8 1.95372 0.00004 0.00000 0.00004 0.00004 1.95376 A9 2.02236 -0.00001 0.00000 -0.00001 -0.00001 2.02235 A10 2.11386 0.00001 0.00000 0.00001 0.00001 2.11386 A11 2.14694 0.00000 0.00000 0.00000 0.00000 2.14694 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13703 A14 2.21350 0.00000 0.00000 0.00000 0.00000 2.21350 A15 1.96344 0.00001 0.00000 0.00001 0.00001 1.96345 A16 1.88250 -0.00001 0.00000 -0.00001 -0.00001 1.88249 A17 1.88000 0.00003 0.00000 0.00003 0.00003 1.88003 A18 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A19 1.91087 -0.00001 0.00000 -0.00001 -0.00001 1.91086 A20 1.89278 -0.00002 0.00000 -0.00002 -0.00002 1.89276 A21 1.91479 0.00001 0.00000 0.00001 0.00001 1.91480 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.86536 -0.00000 0.00000 -0.00000 -0.00000 1.86536 A24 1.90691 -0.00002 0.00000 -0.00002 -0.00002 1.90689 A25 1.91872 0.00003 0.00000 0.00003 0.00003 1.91875 A26 1.93116 -0.00001 0.00000 -0.00001 -0.00001 1.93115 A27 1.93831 0.00001 0.00000 0.00001 0.00001 1.93831 A28 1.92605 -0.00002 0.00000 -0.00002 -0.00002 1.92603 A29 1.88218 -0.00002 0.00000 -0.00002 -0.00002 1.88216 A30 1.92314 0.00002 0.00000 0.00002 0.00002 1.92315 A31 1.90370 0.00000 0.00000 0.00000 0.00000 1.90370 A32 1.88921 0.00000 0.00000 0.00000 0.00000 1.88921 A33 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93158 0.00000 0.00000 0.00001 0.00001 1.93159 A36 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A37 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A38 1.88845 -0.00001 0.00000 -0.00001 -0.00001 1.88844 A39 1.98749 -0.00001 0.00000 -0.00002 -0.00002 1.98748 A40 2.14145 0.00002 0.00000 0.00002 0.00002 2.14147 A41 2.15424 -0.00000 0.00000 -0.00000 -0.00000 2.15424 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10157 -0.00001 0.00000 -0.00001 -0.00001 2.10156 A44 2.24938 -0.00001 0.00000 -0.00002 -0.00002 2.24937 A45 1.99141 -0.00004 0.00000 -0.00004 -0.00004 1.99136 A46 2.08855 0.00000 0.00000 0.00001 0.00001 2.08855 A47 2.20319 0.00004 0.00000 0.00004 0.00004 2.20323 A48 2.11553 0.00007 0.00000 0.00007 0.00007 2.11560 A49 2.09681 0.00005 0.00000 0.00006 0.00006 2.09687 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00003 -0.00003 2.11121 A52 2.09709 -0.00002 0.00000 -0.00002 -0.00002 2.09708 A53 2.07481 0.00004 0.00000 0.00004 0.00004 2.07485 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08931 -0.00006 0.00000 -0.00007 -0.00007 2.08924 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09077 A62 2.10010 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08068 -0.00002 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10459 -0.00001 0.00000 -0.00001 -0.00001 2.10458 A67 2.13649 0.00001 0.00000 0.00001 0.00001 2.13650 A68 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A71 2.10068 -0.00000 0.00000 -0.00000 -0.00000 2.10068 A72 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13911 0.00000 0.00000 0.00000 0.00000 2.13911 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A79 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A80 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05365 -0.00000 0.00000 -0.00001 -0.00001 2.05365 A83 2.15038 0.00000 0.00000 0.00000 0.00000 2.15038 A84 3.14151 0.00003 0.00000 0.00004 0.00004 3.14155 A85 3.13970 0.00015 0.00000 0.00016 0.00016 3.13986 D1 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 D2 3.14042 -0.00004 0.00000 -0.00004 -0.00004 3.14038 D3 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D4 -3.12013 0.00000 0.00000 0.00000 0.00000 -3.12013 D5 1.24920 -0.00006 0.00000 -0.00007 -0.00007 1.24914 D6 -0.85318 -0.00004 0.00000 -0.00004 -0.00004 -0.85322 D7 -2.95436 -0.00002 0.00000 -0.00002 -0.00002 -2.95439 D8 0.00688 -0.00002 0.00000 -0.00003 -0.00003 0.00685 D9 3.07099 -0.00017 0.00000 -0.00018 -0.00018 3.07081 D10 -0.00853 0.00002 0.00000 0.00002 0.00002 -0.00850 D11 -3.12804 -0.00014 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-0.01294 0.00007 0.00000 0.00008 0.00008 -0.01286 D49 -3.12321 0.00012 0.00000 0.00013 0.00013 -3.12308 D50 2.06413 0.00010 0.00000 0.00010 0.00010 2.06424 D51 -1.04614 0.00015 0.00000 0.00016 0.00016 -1.04598 D52 -2.11122 0.00009 0.00000 0.00009 0.00009 -2.11113 D53 1.06169 0.00014 0.00000 0.00014 0.00014 1.06184 D54 1.01699 0.00002 0.00000 0.00002 0.00002 1.01701 D55 3.11342 0.00002 0.00000 0.00002 0.00002 3.11345 D56 -1.07596 0.00001 0.00000 0.00001 0.00001 -1.07595 D57 -1.12266 0.00002 0.00000 0.00002 0.00002 -1.12264 D58 0.97377 0.00002 0.00000 0.00002 0.00002 0.97379 D59 3.06757 0.00001 0.00000 0.00002 0.00002 3.06759 D60 3.08900 0.00001 0.00000 0.00001 0.00001 3.08901 D61 -1.09775 0.00001 0.00000 0.00001 0.00001 -1.09774 D62 0.99605 0.00000 0.00000 0.00000 0.00000 0.99605 D63 2.26538 0.00003 0.00000 0.00003 0.00003 2.26541 D64 -0.87743 -0.00001 0.00000 -0.00001 -0.00001 -0.87743 D65 -1.87096 0.00004 0.00000 0.00004 0.00004 -1.87092 D66 1.26942 0.00000 0.00000 0.00001 0.00001 1.26942 D67 0.20940 0.00006 0.00000 0.00006 0.00006 0.20946 D68 -2.93340 0.00002 0.00000 0.00002 0.00002 -2.93338 D69 -0.00855 0.00001 0.00000 0.00001 0.00001 -0.00853 D70 -3.14115 0.00001 0.00000 0.00001 0.00001 -3.14113 D71 3.11458 0.00001 0.00000 0.00001 0.00001 3.11459 D72 -0.01802 0.00001 0.00000 0.00001 0.00001 -0.01801 D73 3.00698 0.00001 0.00000 0.00001 0.00001 3.00699 D74 -0.13510 0.00000 0.00000 0.00000 0.00000 -0.13509 D75 -0.14406 0.00001 0.00000 0.00001 0.00001 -0.14405 D76 2.99705 0.00000 0.00000 0.00000 0.00000 2.99705 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.01663 0.00001 0.00000 0.00001 0.00001 -0.01662 D79 -0.00489 0.00001 0.00000 0.00001 0.00001 -0.00488 D80 3.12544 0.00002 0.00000 0.00002 0.00002 3.12546 D81 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13778 D82 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D83 0.00334 -0.00001 0.00000 -0.00001 -0.00001 0.00333 D84 3.13881 -0.00001 0.00000 -0.00001 -0.00001 3.13879 D85 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D86 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D87 -3.12737 -0.00001 0.00000 -0.00001 -0.00001 -3.12738 D88 0.00898 -0.00001 0.00000 -0.00001 -0.00001 0.00897 D89 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00377 -0.00001 0.00000 -0.00001 -0.00001 0.00377 D92 -3.13608 -0.00001 0.00000 -0.00001 -0.00001 -3.13609 D93 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D94 0.00190 0.00001 0.00000 0.00001 0.00001 0.00190 D95 -0.00181 0.00001 0.00000 0.00001 0.00001 -0.00181 D96 -3.14144 0.00001 0.00000 0.00001 0.00001 -3.14143 D97 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D98 -3.13546 0.00001 0.00000 0.00001 0.00001 -3.13546 D99 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D100 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D101 -3.11718 0.00004 0.00000 0.00004 0.00004 -3.11714 D102 0.02269 0.00003 0.00000 0.00003 0.00003 0.02271 D103 -0.00525 -0.00001 0.00000 -0.00001 -0.00001 -0.00527 D104 3.13461 -0.00002 0.00000 -0.00002 -0.00002 3.13459 D105 -0.00126 0.00002 0.00000 0.00002 0.00002 -0.00123 D106 3.11705 -0.00003 0.00000 -0.00004 -0.00004 3.11701 D107 -3.11259 0.00007 0.00000 0.00007 0.00007 -3.11252 D108 0.00571 0.00001 0.00000 0.00001 0.00001 0.00573 D109 -3.14116 -0.00001 0.00000 -0.00001 -0.00001 -3.14117 D110 0.00138 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D111 0.00217 0.00000 0.00000 0.00000 0.00000 0.00218 D112 -3.13848 0.00001 0.00000 0.00001 0.00001 -3.13847 D113 -3.13824 0.00002 0.00000 0.00002 0.00002 -3.13822 D114 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 D115 0.00240 0.00001 0.00000 0.00001 0.00001 0.00242 D116 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D117 -0.00206 -0.00001 0.00000 -0.00001 -0.00001 -0.00207 D118 3.13478 -0.00003 0.00000 -0.00003 -0.00003 3.13476 D119 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D120 -0.00367 -0.00001 0.00000 -0.00001 -0.00001 -0.00368 D121 3.11656 -0.00006 0.00000 -0.00006 -0.00006 3.11650 D122 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D123 -0.02039 -0.00004 0.00000 -0.00005 -0.00005 -0.02043 D124 -3.13901 0.00001 0.00000 0.00001 0.00001 -3.13900 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031495 0.000006 NO RMS Displacement 0.003156 0.000004 NO Predicted change in Energy=-1.823466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898559 8.120257 6.741843 2 9 0 -1.903591 10.861893 2.928138 3 9 0 2.410059 9.426346 -0.037674 4 8 0 1.155271 8.358889 4.462684 5 7 0 1.101848 11.256413 4.975405 6 7 0 2.323818 11.010631 5.516180 7 7 0 2.383693 12.863733 4.195573 8 7 0 -0.472370 7.313204 6.517639 9 7 0 3.599516 3.996977 12.065218 10 6 0 3.045387 12.004914 5.015698 11 6 0 1.162381 12.353568 4.193008 12 6 0 -0.011845 10.356224 5.180893 13 6 0 0.014498 9.148494 4.209220 14 6 0 -1.286406 8.303467 4.401725 15 6 0 -1.283209 7.075471 3.491877 16 6 0 -1.429590 7.885306 5.835214 17 6 0 -2.151157 7.400537 8.103864 18 6 0 -0.858088 7.034017 7.811844 19 6 0 2.834797 4.516886 11.338097 20 6 0 0.086520 6.391417 8.726570 21 6 0 -0.211423 6.236987 10.090227 22 6 0 0.682689 5.623082 10.949053 23 6 0 1.910065 5.147893 10.458507 24 6 0 2.221156 5.299860 9.098603 25 6 0 1.317123 5.914499 8.248484 26 6 0 0.127365 9.639383 2.775325 27 6 0 1.230505 9.296041 1.991813 28 6 0 1.333372 9.775509 0.694926 29 6 0 0.374047 10.598887 0.125394 30 6 0 -0.727970 10.952406 0.896697 31 6 0 -0.828611 10.472460 2.192409 32 1 0 4.092589 12.114833 5.262533 33 1 0 0.298535 12.741773 3.669864 34 1 0 0.994514 7.910206 5.312708 35 1 0 -2.139396 8.937755 4.143159 36 1 0 -2.700127 7.274109 9.025842 37 1 0 -1.149397 6.610112 10.489023 38 1 0 0.442716 5.511084 12.000891 39 1 0 3.168630 4.933248 8.718180 40 1 0 1.555621 6.026577 7.196448 41 1 0 2.002392 8.657325 2.401865 42 1 0 0.490113 10.954192 -0.891829 43 1 0 -1.506845 11.598206 0.507842 44 1 0 -0.933077 10.929898 5.058984 45 1 0 0.037399 9.996179 6.211108 46 1 0 -0.408640 6.453471 3.696651 47 1 0 -2.180983 6.474302 3.651476 48 1 0 -1.254693 7.374088 2.440756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.801132 0.000000 3 F 8.709141 5.428113 0.000000 4 O 4.656721 4.239870 4.792408 0.000000 5 N 5.381359 3.657816 5.494681 2.943022 0.000000 6 N 6.093417 4.958939 5.776045 3.083357 1.358697 7 N 7.542296 4.898424 5.453137 4.676963 2.198805 8 N 2.566709 5.246533 7.466317 2.822324 4.517250 9 N 9.357603 12.684537 13.318140 9.099403 10.450033 10 C 7.307573 5.491520 5.708697 4.143895 2.083080 11 C 6.395992 3.636644 5.293770 4.003778 1.348911 12 C 3.971049 2.984847 5.827840 2.422257 1.446678 13 C 3.994665 2.873321 4.883853 1.410349 2.492527 14 C 2.847588 3.016276 5.884978 2.443067 3.840932 15 C 3.776666 3.878101 5.623573 2.921612 5.036827 16 C 1.742139 4.187581 7.183907 2.964730 4.302535 17 C 1.712223 6.231406 9.549515 5.010898 5.936083 18 C 2.547222 6.292559 8.832834 4.126230 5.451180 19 C 8.184204 11.551573 12.397232 8.053142 9.429113 20 C 3.979789 7.587326 9.561465 4.816005 6.226581 21 C 4.688185 8.691876 10.937027 6.167622 7.285652 22 C 6.063154 9.923157 11.754011 7.055562 8.221592 23 C 6.765457 10.193146 11.345703 6.843252 8.248129 24 C 6.302415 9.274933 10.026721 5.655574 7.330357 25 C 4.990723 7.947062 9.065759 4.509270 6.268607 26 C 5.215096 2.375430 3.628917 2.354451 2.899095 27 C 6.402689 3.626453 2.350987 2.643695 3.572315 28 C 7.564013 4.079877 1.348285 4.029210 4.535326 29 C 7.786588 3.621075 2.355162 4.943682 4.948196 30 C 6.848230 2.348837 3.612358 4.794705 4.480683 31 C 5.524029 1.359609 4.068981 3.682000 3.476539 32 H 8.186644 6.555413 6.176654 4.834740 3.124717 33 H 6.404442 2.988891 5.403372 4.535663 2.134490 34 H 4.152416 4.774688 5.738383 0.974526 3.364877 35 H 2.828036 2.287834 6.198034 3.360359 4.071175 36 H 2.443767 7.119597 10.625133 6.071512 6.835188 37 H 4.402438 8.707091 11.463518 6.684795 7.553555 38 H 6.754960 10.791253 12.811196 8.089641 9.099489 39 H 7.132581 9.716009 9.870579 5.822188 7.632978 40 H 4.942659 7.318804 8.038719 3.615719 5.700010 41 H 6.568346 4.515948 2.590161 2.248033 3.766875 42 H 8.819707 4.508935 2.598094 5.987391 5.906776 43 H 7.272948 2.560742 4.511840 5.763750 5.184711 44 H 3.819583 2.342441 6.277990 3.365540 2.062648 45 H 3.524289 3.910856 6.708315 2.643358 2.061117 46 H 4.272126 4.718016 5.543305 2.581326 5.194712 47 H 3.574136 4.455460 6.588024 3.916672 5.949652 48 H 4.664591 3.580976 4.876964 3.296354 5.200978 6 7 8 9 10 6 N 0.000000 7 N 2.276307 0.000000 8 N 4.742632 6.660140 0.000000 9 N 9.680322 11.917588 7.638930 0.000000 10 C 1.326553 1.359417 6.053312 10.683157 0.000000 11 C 2.214318 1.323585 5.786328 11.736436 2.084249 12 C 2.448671 3.605143 3.355435 10.043699 3.477375 13 C 3.241706 4.406389 2.989001 10.055207 4.242149 14 C 4.648061 5.857316 2.473938 10.057197 5.730804 15 C 5.709110 6.888057 3.141530 10.335391 6.734849 16 C 4.894641 6.481842 1.307393 8.900785 6.137442 17 C 6.305101 8.104697 2.311291 7.768319 7.598759 18 C 5.586417 7.587631 1.379018 6.869136 6.911250 19 C 8.736391 10.994953 6.480244 1.176353 9.802430 20 C 6.053862 8.227868 2.457931 5.405650 7.350974 21 C 7.080751 9.240960 3.740283 4.841642 8.344258 22 C 7.825285 10.046389 4.881403 3.521069 9.028556 23 C 7.679159 9.949013 5.088714 2.600071 8.827903 24 C 6.742196 9.015448 4.239105 3.521105 7.893493 25 C 5.869368 8.115141 2.855606 4.842898 7.108513 26 C 3.770545 4.183844 4.446989 11.410289 4.373770 27 C 4.068946 4.349118 5.226331 11.626082 4.446985 28 C 5.074544 4.784854 6.574773 12.954164 5.154640 29 C 5.747323 5.072925 7.236915 14.019568 5.747004 30 C 5.536825 4.921200 6.701053 13.850668 5.684380 31 C 4.612472 4.477695 5.368000 12.610018 5.032618 32 H 2.100512 2.149321 6.743129 10.602793 1.081500 33 H 3.241529 2.153863 6.178470 12.563834 3.146336 34 H 3.379510 5.264527 1.989979 8.227745 4.589219 35 H 5.109039 5.989522 3.325101 10.959261 6.086934 36 H 7.177698 8.967755 3.354924 7.724176 8.454153 37 H 7.493795 9.549765 4.089571 5.644913 8.755421 38 H 8.708331 10.897331 5.843891 3.501721 9.886184 39 H 6.921061 9.163116 4.874777 3.502132 7.983234 40 H 5.315469 7.512499 2.495784 5.657005 6.535716 41 H 3.916673 4.588753 4.987054 10.846660 4.373365 42 H 6.665452 5.754447 8.311642 15.031843 6.521681 43 H 6.332668 5.507922 7.453124 14.745391 6.419424 44 H 3.289820 3.935246 3.926882 10.848830 4.121372 45 H 2.596103 4.217860 2.748123 9.107673 3.809464 46 H 5.616468 7.009815 2.949775 9.598572 6.669985 47 H 6.659477 7.871286 3.440640 10.504397 7.730700 48 H 5.957215 6.815675 4.151712 11.295950 6.823896 11 12 13 14 15 11 C 0.000000 12 C 2.518751 0.000000 13 C 3.404467 1.550307 0.000000 14 C 4.737451 2.538783 1.563164 0.000000 15 C 5.859249 3.902881 2.548735 1.528334 0.000000 16 C 5.420380 2.922939 2.514933 1.500083 2.483643 17 C 7.127893 4.675095 4.786823 3.907546 4.704192 18 C 6.743582 4.321469 4.267472 3.663860 4.341032 19 C 10.736054 8.950553 8.956939 8.912675 9.223204 20 C 7.566896 5.319887 5.292742 4.923936 5.453998 21 C 8.606805 6.411670 6.566137 6.146949 6.737210 22 C 9.548492 7.493776 7.635467 7.343657 7.847526 23 C 9.577958 7.659874 7.658431 7.540537 7.902309 24 C 8.656828 6.775069 6.602075 6.586753 6.846075 25 C 7.611337 5.559244 5.335842 5.223322 5.543906 26 C 3.232318 2.513960 1.519792 2.535468 3.012775 27 C 3.768073 3.582967 2.533247 3.623220 3.674219 28 C 4.348816 4.719187 3.805632 4.771844 4.686111 29 C 4.499540 5.076009 4.348627 5.129626 5.147249 30 C 4.049982 4.384359 3.844238 4.428764 4.698284 31 C 3.391904 3.100267 2.555631 3.129726 3.665353 32 H 3.128418 4.466066 5.151646 6.648390 7.578232 33 H 1.081948 2.840843 3.644618 4.769300 5.885624 34 H 4.585344 2.648233 1.926519 2.487396 3.033188 35 H 4.750999 2.759604 2.165187 1.093970 2.150657 36 H 8.004759 5.613371 5.838010 4.943749 5.715932 37 H 8.830142 6.595728 6.872697 6.319923 7.013880 38 H 10.406755 8.378209 8.609544 8.278562 8.822099 39 H 8.919830 7.213632 6.931635 7.059568 7.191817 40 H 7.014706 5.026455 4.587478 4.590405 4.783616 41 H 4.192378 3.829674 2.731209 3.865339 3.805990 42 H 5.316556 6.122702 5.432077 6.180945 6.116047 43 H 4.612568 5.061121 4.692097 5.105509 5.423063 44 H 2.677255 1.092078 2.189383 2.730380 4.175527 45 H 3.300848 1.092429 2.174085 2.809200 4.203422 46 H 6.125816 4.194269 2.775774 2.165660 1.092560 47 H 6.785066 4.702509 3.504643 2.170020 1.092188 48 H 5.805846 4.236290 2.808350 2.170288 1.093088 16 17 18 19 20 16 C 0.000000 17 C 2.429493 0.000000 18 C 2.226741 1.375369 0.000000 19 C 7.733885 6.605713 5.692785 0.000000 20 C 3.590298 2.532446 1.463538 4.229298 0.000000 21 C 4.722926 3.010324 2.498892 3.714214 1.404343 22 C 5.977519 4.391483 3.769192 2.450835 2.425940 23 C 6.326261 5.206945 4.269070 1.423719 2.805580 24 C 5.537345 4.951714 3.760956 2.450497 2.426227 25 C 4.153600 3.776003 2.485059 3.715153 1.403711 26 C 3.855362 6.212683 5.755482 10.338821 6.779991 27 C 4.882419 7.237800 6.584204 10.619186 7.423106 28 C 6.134279 8.524951 7.935288 11.965972 8.804205 29 C 6.574091 8.958911 8.562008 12.991179 9.579442 30 C 5.855623 8.159933 7.949212 12.772316 9.097963 31 C 4.508278 6.791992 6.588005 11.512299 7.758070 32 H 6.979350 8.323588 7.538096 9.809348 7.797797 33 H 5.591103 7.361397 7.146486 11.527497 8.120484 34 H 2.479901 4.236220 3.231953 7.155877 3.845208 35 H 2.115306 4.248572 4.327264 9.800704 5.696156 36 H 3.488257 1.080461 2.219131 6.601832 2.938385 37 H 4.833484 2.705046 2.726141 4.579992 2.163691 38 H 6.867171 5.048269 4.643224 2.673907 3.409258 39 H 6.178169 5.896188 4.631321 2.673718 3.409653 40 H 3.770851 4.056029 2.686938 4.590067 2.152357 41 H 4.915526 7.165493 6.331299 9.883945 6.986187 42 H 7.639138 10.026329 9.640506 14.018115 10.653423 43 H 6.494035 8.702593 8.637196 13.648787 9.858852 44 H 3.180974 4.817822 4.770928 9.734005 5.923561 45 H 2.597910 3.887115 3.484058 8.008377 4.395938 46 H 2.768743 4.832890 4.180173 8.524197 5.054614 47 H 2.706332 4.547808 4.401362 9.384757 5.559228 48 H 3.437190 5.733685 5.396437 10.200500 6.501996 21 22 23 24 25 21 C 0.000000 22 C 1.383437 0.000000 23 C 2.412980 1.404597 0.000000 24 C 2.789080 2.428069 1.403286 0.000000 25 C 2.415051 2.789356 2.413186 1.384832 0.000000 26 C 8.074582 9.124083 9.076497 7.949797 6.726497 27 C 8.776177 9.696540 9.452717 8.213241 7.112543 28 C 10.157716 11.082109 10.820116 9.562499 8.483154 29 C 10.893432 11.916606 11.783290 10.583477 9.424303 30 C 10.345192 11.464795 11.492599 10.388450 9.143943 31 C 8.983078 10.123207 10.206848 9.151634 7.877515 32 H 8.739578 9.279373 8.961016 8.041241 7.420462 33 H 9.153872 10.188716 10.312601 9.410088 8.283294 34 H 5.203713 6.090694 5.911671 4.759365 3.564506 35 H 6.810201 8.079072 8.405047 7.536917 6.159651 36 H 2.898652 4.227064 5.275149 5.303016 4.311743 37 H 1.085383 2.131289 3.391066 3.874359 3.404059 38 H 2.146036 1.084663 2.159623 3.410387 3.874002 39 H 3.873888 3.410656 2.158425 1.084820 2.147451 40 H 3.397157 3.873869 3.396873 2.142253 1.084538 41 H 8.358823 9.165297 8.788295 7.494447 6.494277 42 H 11.972875 12.987083 12.828075 11.609338 10.470329 43 H 11.056351 12.227635 12.340890 11.285758 10.009839 44 H 6.917919 8.091100 8.406539 7.613478 6.355355 45 H 5.407495 6.479853 6.712165 5.929742 4.738007 46 H 6.400279 7.380913 7.266610 6.117821 4.897747 47 H 6.737432 7.885418 8.051814 7.101361 5.803672 48 H 7.803577 8.900033 8.902582 7.791718 6.517234 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408535 1.386501 0.000000 29 C 2.829070 2.431964 1.386587 0.000000 30 C 2.446400 2.788987 2.382210 1.390800 0.000000 31 C 1.395600 2.379950 2.720729 2.394769 1.385405 32 H 5.295003 5.180224 5.826555 6.520418 6.606781 33 H 3.233314 3.944299 4.326646 4.142575 3.456299 34 H 3.190660 3.606186 4.991802 5.875561 5.632325 35 H 2.738879 4.014087 4.965104 5.021871 4.073139 36 H 7.256597 8.307566 9.588028 9.986124 9.137958 37 H 8.384971 9.223922 10.588116 11.208748 10.537829 38 H 10.112041 10.729779 12.116246 12.919671 12.421015 39 H 8.167896 8.248291 9.549254 10.665136 10.610813 40 H 5.885457 6.154943 7.508240 8.503055 8.316576 41 H 2.149334 1.082548 2.147455 3.406390 3.871409 42 H 3.912586 3.407791 2.148994 1.083723 2.163921 43 H 3.413080 3.872367 3.379949 2.163945 1.083934 44 H 2.829323 4.093669 5.051179 5.114534 4.167399 45 H 3.455431 4.440287 5.670670 6.124745 5.453726 46 H 3.359491 3.697766 4.804258 5.527291 5.308684 47 H 4.014207 4.728102 5.655957 5.997803 5.454675 48 H 2.674618 3.173588 3.938632 4.291040 3.932672 31 32 33 34 35 31 C 0.000000 32 H 6.028372 0.000000 33 H 2.933106 4.162270 0.000000 34 H 4.430034 5.222976 5.150473 0.000000 35 H 2.806938 7.084099 4.542914 3.499299 0.000000 36 H 7.773535 9.150743 8.220331 5.276585 5.188712 37 H 9.157207 9.224780 9.284111 5.751594 6.831399 38 H 11.065164 10.116152 11.032210 7.126854 8.952839 39 H 9.447037 8.023114 9.731188 5.018595 8.071061 40 H 7.105691 6.873361 7.688363 2.722384 5.608090 41 H 3.369446 4.950425 4.603658 3.169703 4.501683 42 H 3.388749 7.225033 4.903182 6.929398 6.027557 43 H 2.136603 7.363943 3.816481 6.553235 4.549028 44 H 2.904724 5.167477 2.594112 3.591452 2.502514 45 H 4.138449 4.672586 3.750254 2.464645 3.183568 46 H 4.311774 7.400275 6.327998 2.588929 3.060482 47 H 4.465766 8.588877 6.740145 3.860737 2.512387 48 H 3.137376 7.683131 5.721474 3.687066 2.475062 36 37 38 39 40 36 H 0.000000 37 H 2.233059 0.000000 38 H 4.672968 2.455286 0.000000 39 H 6.325867 4.959145 4.305891 0.000000 40 H 4.797334 4.301010 4.958524 2.472415 0.000000 41 H 8.240391 8.917790 10.221190 7.424600 5.487118 42 H 11.049021 12.291575 13.994710 11.652403 9.530841 43 H 9.626945 11.163907 13.150818 11.562499 9.228174 44 H 5.676550 6.942094 8.913272 8.134711 5.899570 45 H 4.777703 5.583412 7.334981 6.459357 4.362755 46 H 5.858723 6.834440 8.400792 6.350094 4.035980 47 H 5.458297 6.916260 8.804789 7.527595 5.170057 48 H 6.742599 8.085131 9.886767 8.057886 5.685970 41 42 43 44 45 41 H 0.000000 42 H 4.290805 0.000000 43 H 4.954882 2.522236 0.000000 44 H 4.565288 6.118680 4.635595 0.000000 45 H 4.490441 7.181536 6.121963 1.772299 0.000000 46 H 3.513761 6.489869 6.151655 4.708438 4.367175 47 H 4.881367 6.917066 6.049074 4.836392 4.886364 48 H 3.500972 5.193035 4.652194 4.427453 4.770787 46 47 48 46 H 0.000000 47 H 1.773041 0.000000 48 H 1.772178 1.770162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393777 0.0703885 0.0646782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1968335323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000420 -0.000248 0.000350 Rot= 1.000000 0.000000 -0.000016 -0.000013 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2896 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1278 224. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28974938 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014898 -0.000045151 0.000008902 2 9 0.000036438 0.000062776 0.000028293 3 9 0.000001954 0.000008543 0.000003912 4 8 -0.000067430 -0.000055487 0.000114474 5 7 -0.000252803 0.000387928 0.000409397 6 7 0.000044924 -0.000071474 -0.000126749 7 7 0.000014479 -0.000021983 -0.000035960 8 7 0.000019695 0.000051094 0.000012789 9 7 -0.010113514 0.006793246 -0.009598122 10 6 0.000041590 -0.000088753 -0.000118871 11 6 -0.000042477 0.000105464 0.000146323 12 6 0.000023772 -0.000156483 -0.000264254 13 6 0.000087300 0.000146524 0.000000329 14 6 -0.000021061 -0.000169474 -0.000151685 15 6 -0.000028495 0.000031787 -0.000039536 16 6 0.000087026 0.000034506 0.000025229 17 6 -0.000016979 0.000000563 -0.000002130 18 6 0.000016017 -0.000032071 -0.000003888 19 6 0.009874296 -0.006543152 0.009350185 20 6 -0.000033680 0.000041765 -0.000035910 21 6 0.000035121 -0.000027268 0.000076357 22 6 -0.000193683 0.000080443 0.000065660 23 6 0.000307090 -0.000291220 0.000309459 24 6 0.000042218 0.000032372 -0.000218420 25 6 0.000079103 -0.000029631 0.000025265 26 6 0.000012533 -0.000218026 -0.000070716 27 6 -0.000046443 -0.000076387 -0.000028591 28 6 0.000012740 0.000019331 0.000008589 29 6 0.000000566 0.000006059 0.000002439 30 6 0.000002708 0.000007427 0.000002511 31 6 0.000039819 0.000059863 0.000018080 32 1 0.000000910 -0.000000458 -0.000004228 33 1 0.000035269 -0.000087878 -0.000123005 34 1 0.000035276 0.000056881 0.000030640 35 1 0.000010434 0.000064523 0.000102212 36 1 0.000003332 0.000012940 0.000006171 37 1 -0.000003120 -0.000029788 0.000001778 38 1 0.000003124 0.000001646 -0.000007622 39 1 -0.000009571 -0.000004259 -0.000001206 40 1 0.000000457 -0.000016578 0.000001597 41 1 0.000001883 0.000004091 -0.000000341 42 1 -0.000007425 -0.000008188 -0.000003401 43 1 0.000000454 0.000003549 0.000002338 44 1 -0.000060403 -0.000085768 0.000072034 45 1 0.000059943 0.000040276 0.000011742 46 1 -0.000011058 -0.000009877 0.000017535 47 1 -0.000015836 0.000015832 -0.000022770 48 1 0.000008403 -0.000000076 0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.010113514 RMS 0.001805690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510587 RMS 0.000963204 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317192 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29217 0.00002 0.00000 0.00005 0.00005 3.29221 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23556 R3 2.56929 0.00000 0.00000 0.00001 0.00001 2.56930 R4 2.54789 -0.00000 0.00000 -0.00001 -0.00001 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84159 -0.00001 0.00000 -0.00002 -0.00002 1.84157 R7 2.56756 0.00001 0.00000 0.00002 0.00002 2.56759 R8 2.54907 0.00000 0.00000 0.00001 0.00001 2.54908 R9 2.73382 -0.00000 0.00000 -0.00001 -0.00001 2.73382 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56893 0.00000 0.00000 0.00001 0.00001 2.56893 R12 2.50121 0.00001 0.00000 0.00003 0.00003 2.50124 R13 2.47061 -0.00001 0.00000 -0.00005 -0.00005 2.47057 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R18 2.92966 0.00000 0.00000 0.00000 0.00000 2.92966 R19 2.06373 -0.00000 0.00000 -0.00001 -0.00001 2.06372 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95395 0.00001 0.00000 0.00004 0.00004 2.95399 R22 2.87199 -0.00000 0.00000 -0.00001 -0.00001 2.87198 R23 2.88813 -0.00000 0.00000 -0.00002 -0.00002 2.88812 R24 2.83475 -0.00000 0.00000 -0.00000 -0.00000 2.83475 R25 2.06730 0.00001 0.00000 0.00002 0.00002 2.06732 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06564 -0.00000 0.00000 -0.00001 -0.00001 2.06563 R29 2.59907 0.00001 0.00000 0.00002 0.00002 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76555 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00025 -0.00025 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63730 0.00000 0.00000 0.00000 0.00000 2.63731 R45 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85573 0.00001 0.00000 0.00002 0.00002 1.85576 A3 1.91519 -0.00000 0.00000 -0.00001 -0.00001 1.91518 A4 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A5 2.24343 -0.00001 0.00000 -0.00002 -0.00002 2.24340 A6 1.77569 0.00000 0.00000 0.00002 0.00002 1.77570 A7 1.77910 0.00000 0.00000 0.00001 0.00001 1.77911 A8 1.95376 -0.00001 0.00000 -0.00004 -0.00004 1.95373 A9 2.02235 -0.00000 0.00000 -0.00001 -0.00001 2.02234 A10 2.11386 0.00000 0.00000 0.00001 0.00001 2.11387 A11 2.14694 0.00000 0.00000 0.00000 0.00000 2.14694 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13703 0.00000 0.00000 0.00000 0.00000 2.13704 A14 2.21350 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96345 0.00000 0.00000 0.00002 0.00002 1.96346 A16 1.88249 -0.00001 0.00000 -0.00003 -0.00003 1.88245 A17 1.88003 0.00002 0.00000 0.00008 0.00008 1.88011 A18 1.93221 0.00000 0.00000 0.00001 0.00001 1.93222 A19 1.91086 -0.00000 0.00000 -0.00001 -0.00001 1.91085 A20 1.89276 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-3.14051 D120 -0.00368 -0.00001 0.00000 -0.00004 -0.00004 -0.00372 D121 3.11650 -0.00005 0.00000 -0.00017 -0.00017 3.11633 D122 -0.00206 -0.00000 0.00000 -0.00001 -0.00001 -0.00207 D123 -0.02043 -0.00004 0.00000 -0.00013 -0.00013 -0.02056 D124 -3.13900 0.00001 0.00000 0.00004 0.00004 -3.13896 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.032267 0.000006 NO RMS Displacement 0.003172 0.000004 NO Predicted change in Energy=-9.826929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897911 8.119722 6.742611 2 9 0 -1.902930 10.862196 2.928987 3 9 0 2.409923 9.425534 -0.037431 4 8 0 1.155831 8.358958 4.463316 5 7 0 1.101761 11.256754 4.975626 6 7 0 2.324097 11.011193 5.515707 7 7 0 2.383003 12.864057 4.194726 8 7 0 -0.471621 7.312967 6.518275 9 7 0 3.582441 4.008033 12.048558 10 6 0 3.045289 12.005424 5.014574 11 6 0 1.161714 12.353800 4.193022 12 6 0 -0.011548 10.356173 5.181451 13 6 0 0.014950 9.148401 4.209833 14 6 0 -1.285869 8.303233 4.402448 15 6 0 -1.282698 7.075291 3.492542 16 6 0 -1.428900 7.885019 5.835936 17 6 0 -2.150461 7.399936 8.104523 18 6 0 -0.857352 7.033572 7.812424 19 6 0 2.835090 4.516609 11.337873 20 6 0 0.087246 6.390943 8.727026 21 6 0 -0.210833 6.236270 10.090727 22 6 0 0.683145 5.622390 10.949488 23 6 0 1.910804 5.147332 10.458775 24 6 0 2.222025 5.299547 9.098649 25 6 0 1.317972 5.914202 8.248775 26 6 0 0.127642 9.639082 2.775857 27 6 0 1.230613 9.295508 1.992209 28 6 0 1.333388 9.774902 0.695289 29 6 0 0.374128 10.598421 0.125845 30 6 0 -0.727699 10.952204 0.897294 31 6 0 -0.828243 10.472339 2.193043 32 1 0 4.092639 12.115467 5.260727 33 1 0 0.297606 12.741614 3.670025 34 1 0 0.995244 7.910426 5.313442 35 1 0 -2.138906 8.937526 4.144012 36 1 0 -2.699416 7.273350 9.026491 37 1 0 -1.148880 6.609212 10.489499 38 1 0 0.443117 5.510204 12.001280 39 1 0 3.169519 4.933086 8.718166 40 1 0 1.556430 6.026479 7.196758 41 1 0 2.002459 8.656698 2.402190 42 1 0 0.490118 10.953659 -0.891410 43 1 0 -1.506478 11.598182 0.508542 44 1 0 -0.932996 10.929540 5.059763 45 1 0 0.038009 9.996180 6.211670 46 1 0 -0.408095 6.453309 3.697227 47 1 0 -2.180449 6.474092 3.652158 48 1 0 -1.254276 7.373972 2.441440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.801549 0.000000 3 F 8.709031 5.428106 0.000000 4 O 4.656742 4.239856 4.792395 0.000000 5 N 5.381504 3.656853 5.495034 2.943230 0.000000 6 N 6.093871 4.957930 5.775727 3.083297 1.358709 7 N 7.542446 4.896811 5.453011 4.676966 2.198820 8 N 2.566722 5.246776 7.466158 2.822332 4.517605 9 N 9.330275 12.658413 13.296437 9.074960 10.427085 10 C 7.307969 5.490128 5.708088 4.143748 2.083104 11 C 6.395965 3.635203 5.294290 4.003979 1.348915 12 C 3.971150 2.984456 5.828065 2.422263 1.446674 13 C 3.994735 2.873312 4.883846 1.410348 2.492539 14 C 2.847581 3.016644 5.884808 2.443095 3.840911 15 C 3.776599 3.878521 5.623148 2.921750 5.036845 16 C 1.742165 4.187916 7.183745 2.964716 4.302671 17 C 1.712185 6.231748 9.549427 5.010956 5.936496 18 C 2.547175 6.292817 8.832711 4.126267 5.451679 19 C 8.183286 11.550959 12.396607 8.052521 9.429325 20 C 3.979667 7.587500 9.561343 4.816034 6.227227 21 C 4.688034 8.692117 10.937064 6.167766 7.286455 22 C 6.062875 9.923295 11.754066 7.055684 8.222428 23 C 6.765258 10.193230 11.345592 6.843249 8.248909 24 C 6.302226 9.274861 10.026317 5.655359 7.330936 25 C 4.990643 7.947137 9.065485 4.509194 6.269219 26 C 5.215129 2.375432 3.628911 2.354444 2.899095 27 C 6.402617 3.626452 2.350982 2.643688 3.572655 28 C 7.563968 4.079873 1.348282 4.029199 4.535506 29 C 7.786641 3.621073 2.355162 4.943673 4.948052 30 C 6.848394 2.348839 3.612355 4.794697 4.480230 31 C 5.524211 1.359615 4.068972 3.681993 3.476060 32 H 8.187170 6.553971 6.175577 4.834466 3.124743 33 H 6.404217 2.987257 5.404027 4.535805 2.134495 34 H 4.152467 4.774723 5.738354 0.974517 3.365022 35 H 2.828004 2.288301 6.197940 3.360356 4.070912 36 H 2.443738 7.119955 10.625061 6.071577 6.835639 37 H 4.402264 8.707342 11.463551 6.684923 7.554325 38 H 6.754676 10.791397 12.811272 8.089763 9.100355 39 H 7.132403 9.715898 9.870134 5.821966 7.633544 40 H 4.942577 7.318824 8.038378 3.615611 5.700519 41 H 6.568199 4.515950 2.590151 2.248037 3.767509 42 H 8.819762 4.508933 2.598095 5.987381 5.906613 43 H 7.273197 2.560744 4.511839 5.763740 5.184046 44 H 3.819417 2.342116 6.278418 3.365537 2.062617 45 H 3.524574 3.910656 6.708419 2.643249 2.061169 46 H 4.272058 4.718369 5.542834 2.581522 5.194906 47 H 3.574038 4.455945 6.587533 3.916818 5.949649 48 H 4.664520 3.581363 4.876480 3.296482 5.200866 6 7 8 9 10 6 N 0.000000 7 N 2.276306 0.000000 8 N 4.743211 6.660508 0.000000 9 N 9.659494 11.897500 7.611967 0.000000 10 C 1.326555 1.359421 6.053835 10.664133 0.000000 11 C 2.214322 1.323599 5.786586 11.714145 2.084267 12 C 2.448675 3.605132 3.355573 10.018623 3.477373 13 C 3.241521 4.406133 2.989059 10.029755 4.241832 14 C 4.648037 5.857038 2.473934 10.030563 5.730606 15 C 5.709070 6.887687 3.141559 10.309368 6.734556 16 C 4.894945 6.481897 1.307368 8.873626 6.137649 17 C 6.305934 8.105271 2.311330 7.741227 7.599613 18 C 5.587306 7.588293 1.379011 6.841819 6.912154 19 C 8.737182 10.995855 6.479389 1.149894 9.803604 20 C 6.054980 8.228818 2.457853 5.378403 7.352191 21 C 7.082131 9.242207 3.740281 4.815296 8.345825 22 C 7.826742 10.047789 4.881310 3.495715 9.030285 23 C 7.680468 9.950333 5.088562 2.572894 8.829485 24 C 6.743203 9.016440 4.238859 3.495812 7.894695 25 C 5.870372 8.116039 2.855489 4.816602 7.109618 26 C 3.770129 4.183337 4.446979 11.385400 4.373109 27 C 4.068699 4.348980 5.226217 11.602527 4.446501 28 C 5.074085 4.784416 6.574675 12.931038 5.153838 29 C 5.746596 5.071930 7.236896 13.995627 5.745817 30 C 5.535943 4.919828 6.701123 13.825683 5.683018 31 C 4.611692 4.476511 5.368095 12.584617 5.031464 32 H 2.100518 2.149326 6.743730 10.586096 1.081501 33 H 3.241537 2.153877 6.178547 12.540550 3.146355 34 H 3.379573 5.264586 1.990044 8.202686 4.589227 35 H 5.108819 5.988980 3.325080 10.932318 6.086522 36 H 7.178632 8.968441 3.354965 7.697851 8.455154 37 H 7.495172 9.550992 4.089569 5.619803 8.756995 38 H 8.709858 10.898835 5.843804 3.480533 9.888035 39 H 6.921984 9.164083 4.874552 3.481055 7.984359 40 H 5.316259 7.513181 2.495673 5.631946 6.536544 41 H 3.916770 4.589104 4.986868 10.823994 4.373329 42 H 6.664678 5.753383 8.311619 15.008229 6.520410 43 H 6.331632 5.506220 7.453247 14.720036 6.417846 44 H 3.289864 3.935289 3.926795 10.823109 4.121446 45 H 2.596307 4.218030 2.748338 9.082410 3.809702 46 H 5.616587 7.009667 2.949807 9.573322 6.669875 47 H 6.659506 7.870904 3.440702 10.478162 7.730468 48 H 5.956949 6.815046 4.151729 11.270319 6.823314 11 12 13 14 15 11 C 0.000000 12 C 2.518738 0.000000 13 C 3.404399 1.550309 0.000000 14 C 4.737258 2.538760 1.563183 0.000000 15 C 5.859050 3.902874 2.548760 1.528326 0.000000 16 C 5.420373 2.922985 2.514965 1.500083 2.483653 17 C 7.128190 4.675322 4.786934 3.907534 4.704123 18 C 6.743998 4.321699 4.267560 3.663823 4.340972 19 C 10.736417 8.950162 8.956318 8.911843 9.222378 20 C 7.567518 5.320142 5.292809 4.923847 5.453889 21 C 8.607612 6.412045 6.566308 6.146915 6.737129 22 C 9.549384 7.494101 7.635587 7.343546 7.847389 23 C 9.578829 7.660131 7.658465 7.540393 7.902144 24 C 8.657477 6.775158 6.601922 6.586483 6.845786 25 C 7.611962 5.559425 5.335819 5.223188 5.543768 26 C 3.232236 2.514056 1.519788 2.535411 3.012594 27 C 3.768484 3.583188 2.533246 3.623058 3.673839 28 C 4.349060 4.719362 3.805627 4.771724 4.685768 29 C 4.499286 5.076079 4.348623 5.129601 5.147054 30 C 4.049219 4.384304 3.844236 4.428849 4.698275 31 C 3.391127 3.100173 2.555628 3.129843 3.665401 32 H 3.128437 4.466066 5.151253 6.648166 7.577868 33 H 1.081946 2.840829 3.644512 4.768969 5.885242 34 H 4.585479 2.648156 1.926527 2.487506 3.033503 35 H 4.750518 2.759437 2.165156 1.093978 2.150680 36 H 8.005105 5.613624 5.838133 4.943738 5.715848 37 H 8.830897 6.596107 6.872859 6.319863 7.013740 38 H 10.407693 8.378556 8.609671 8.278445 8.821936 39 H 8.920493 7.213696 6.931468 7.059306 7.191552 40 H 7.015213 5.026556 4.587404 4.590255 4.783500 41 H 4.193149 3.829979 2.731216 3.865110 3.805519 42 H 5.316285 6.122768 5.432073 6.180924 6.115852 43 H 4.611464 5.060977 4.692093 5.105670 5.423180 44 H 2.677231 1.092074 2.189393 2.730214 4.175368 45 H 3.300912 1.092430 2.174078 2.809272 4.203512 46 H 6.125839 4.194344 2.775834 2.165651 1.092561 47 H 6.784802 4.702491 3.504669 2.170015 1.092188 48 H 5.805491 4.236220 2.808335 2.170271 1.093085 16 17 18 19 20 16 C 0.000000 17 C 2.429494 0.000000 18 C 2.226686 1.375382 0.000000 19 C 7.732988 6.604836 5.691927 0.000000 20 C 3.590176 2.532373 1.463467 4.228510 0.000000 21 C 4.722850 3.010197 2.498869 3.713523 1.404442 22 C 5.977344 4.391221 3.769051 2.450400 2.425924 23 C 6.326072 5.206784 4.268930 1.423001 2.805510 24 C 5.537076 4.951622 3.760823 2.450095 2.426217 25 C 4.153458 3.776009 2.485041 3.714491 1.403813 26 C 3.855340 6.212746 5.755511 10.338188 6.780004 27 C 4.882287 7.237764 6.584136 10.618553 7.423042 28 C 6.134178 8.524929 7.935227 11.965340 8.804138 29 C 6.574085 8.958970 8.562019 12.990548 9.579430 30 C 5.855723 8.160086 7.949308 12.771689 9.098018 31 C 4.508402 6.792166 6.588126 11.511675 7.758148 32 H 6.979609 8.324644 7.539179 9.811003 7.799267 33 H 5.590931 7.361476 7.146687 11.527594 8.120870 34 H 2.479944 4.236295 3.232011 7.155194 3.845237 35 H 2.115299 4.248525 4.327201 9.799836 5.696039 36 H 3.488265 1.080464 2.219156 6.600975 2.938334 37 H 4.833399 2.704907 2.726134 4.579382 2.163784 38 H 6.866997 5.048015 4.643101 2.673738 3.409264 39 H 6.177914 5.896109 4.631210 2.673605 3.409667 40 H 3.770703 4.056040 2.686936 4.589501 2.152453 41 H 4.915316 7.165389 6.331168 9.883322 6.986075 42 H 7.639134 10.026385 9.640512 14.017484 10.653403 43 H 6.494208 8.702811 8.637345 13.648162 9.858945 44 H 3.180797 4.817768 4.770894 9.733387 5.923561 45 H 2.598076 3.887515 3.484412 8.007953 4.396268 46 H 2.768739 4.832825 4.180118 8.523411 5.054516 47 H 2.706368 4.547707 4.401297 9.383901 5.559104 48 H 3.437189 5.733614 5.396377 10.199704 6.501894 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413004 1.404858 0.000000 24 C 2.789350 2.428577 1.403556 0.000000 25 C 2.415318 2.789625 2.413221 1.384702 0.000000 26 C 8.074716 9.124179 9.076492 7.949573 6.726400 27 C 8.776258 9.696616 9.452659 8.212922 7.112347 28 C 10.157795 11.082183 10.820049 9.562161 8.482947 29 C 10.893549 11.916695 11.783258 10.583194 9.424157 30 C 10.345357 11.464903 11.492613 10.388245 9.143878 31 C 8.983257 10.123322 10.206880 9.151465 7.877484 32 H 8.741495 9.281524 8.962980 8.042736 7.421785 33 H 9.154421 10.189336 10.313227 9.410510 8.283698 34 H 5.203833 6.090775 5.911632 4.759147 3.564442 35 H 6.810116 8.078899 8.404877 7.536647 6.159511 36 H 2.898478 4.226737 5.274990 5.302989 4.311790 37 H 1.085373 2.131132 3.391121 3.874621 3.404297 38 H 2.145934 1.084649 2.159885 3.410888 3.874258 39 H 3.874145 3.411158 2.158700 1.084807 2.147357 40 H 3.397395 3.874132 3.396945 2.142110 1.084532 41 H 8.358873 9.165366 8.788209 7.494080 6.494026 42 H 11.972987 12.987169 12.828034 11.609038 10.470170 43 H 11.056541 12.227752 12.340925 11.285588 10.009814 44 H 6.918013 8.091144 8.406572 7.613382 6.355334 45 H 5.407951 6.480213 6.712420 5.929834 4.738211 46 H 6.400224 7.380822 7.266457 6.117521 4.897605 47 H 6.737293 7.885214 8.051625 7.101098 5.803561 48 H 7.803508 8.899917 8.902433 7.791427 6.517096 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408533 1.386500 0.000000 29 C 2.829072 2.431967 1.386589 0.000000 30 C 2.446405 2.788991 2.382210 1.390798 0.000000 31 C 1.395602 2.379949 2.720723 2.394765 1.385404 32 H 5.294172 5.179437 5.825370 6.518877 6.605179 33 H 3.233284 3.944770 4.327040 4.142504 3.455615 34 H 3.190662 3.606166 4.991788 5.875564 5.632344 35 H 2.738845 4.013984 4.965049 5.021910 4.073280 36 H 7.256678 8.307550 9.588024 9.986204 9.138133 37 H 8.385100 9.223997 10.588191 11.208865 10.537997 38 H 10.112151 10.729873 12.116338 12.919778 12.421138 39 H 8.167647 8.247944 9.548880 10.664812 10.610567 40 H 5.885295 6.154676 7.507964 8.502841 8.316445 41 H 2.149336 1.082547 2.147451 3.406391 3.871411 42 H 3.912588 3.407793 2.148996 1.083723 2.163918 43 H 3.413084 3.872370 3.379950 2.163945 1.083934 44 H 2.829569 4.094038 5.051566 5.114856 4.167590 45 H 3.455484 4.440394 5.670752 6.124780 5.453704 46 H 3.359329 3.697370 4.803891 5.527078 5.308656 47 H 4.014019 4.727702 5.655570 5.997569 5.454654 48 H 2.674371 3.173135 3.938212 4.290775 3.932609 31 32 33 34 35 31 C 0.000000 32 H 6.027075 0.000000 33 H 2.932340 4.162291 0.000000 34 H 4.430056 5.222930 5.150523 0.000000 35 H 2.807093 7.083679 4.542284 3.499342 0.000000 36 H 7.773728 9.151999 8.220449 5.276658 5.188666 37 H 9.157388 9.226723 9.284606 5.751695 6.831282 38 H 11.065291 10.118476 11.032872 7.126927 8.952655 39 H 9.446833 8.024501 9.731635 5.018384 8.070800 40 H 7.105597 6.874325 7.688661 2.722327 5.607937 41 H 3.369447 4.950068 4.604397 3.169668 4.501524 42 H 3.388745 7.223347 4.903114 6.929401 6.027606 43 H 2.136602 7.362130 3.815381 6.553260 4.549253 44 H 2.904839 5.167574 2.594102 3.591310 2.502186 45 H 4.138416 4.672867 3.750301 2.464444 3.183539 46 H 4.311809 7.400079 6.327838 2.589344 3.060500 47 H 4.465810 8.588611 6.739652 3.861081 2.512400 48 H 3.137369 7.682425 5.720956 3.687346 2.475080 36 37 38 39 40 36 H 0.000000 37 H 2.232854 0.000000 38 H 4.672640 2.455148 0.000000 39 H 6.325844 4.959394 4.306411 0.000000 40 H 4.797378 4.301211 4.958773 2.472296 0.000000 41 H 8.240307 8.917831 10.221277 7.424208 5.486791 42 H 11.049098 12.291689 13.994815 11.652057 9.530613 43 H 9.627188 11.164104 13.150948 11.562283 9.228083 44 H 5.676522 6.942181 8.913335 8.134618 5.899491 45 H 4.778129 5.583913 7.335371 6.459396 4.362857 46 H 5.858642 6.834328 8.400673 6.349821 4.035872 47 H 5.458168 6.916041 8.804545 7.527370 5.169991 48 H 6.742511 8.085000 9.886623 8.057616 5.685847 41 42 43 44 45 41 H 0.000000 42 H 4.290804 0.000000 43 H 4.954884 2.522235 0.000000 44 H 4.565677 6.119010 4.635685 0.000000 45 H 4.490593 7.181568 6.121889 1.772259 0.000000 46 H 3.513234 6.489647 6.151738 4.708362 4.367307 47 H 4.880872 6.916824 6.049203 4.836166 4.886488 48 H 3.500465 5.192779 4.652274 4.427290 4.770809 46 47 48 46 H 0.000000 47 H 1.773049 0.000000 48 H 1.772186 1.770147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395462 0.0704333 0.0647290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0781023866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000845 0.000244 -0.000307 Rot= 1.000000 0.000001 0.000012 0.000024 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2236 1237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1278 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900443 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016965 -0.000013595 -0.000069184 2 9 0.000030757 0.000054152 0.000022770 3 9 0.000004717 0.000007070 0.000000913 4 8 -0.000058684 -0.000048153 0.000101877 5 7 -0.000235905 0.000390346 0.000410507 6 7 0.000043917 -0.000079291 -0.000136023 7 7 0.000004285 -0.000024539 -0.000035745 8 7 0.000008364 0.000052978 0.000036967 9 7 0.030612299 -0.020899552 0.029099192 10 6 0.000026496 -0.000080589 -0.000111007 11 6 -0.000020880 0.000089052 0.000126148 12 6 0.000015387 -0.000149282 -0.000260203 13 6 0.000070349 0.000125592 0.000000731 14 6 -0.000016440 -0.000158798 -0.000144191 15 6 -0.000029038 0.000039385 -0.000042025 16 6 0.000013368 0.000067233 -0.000001045 17 6 0.000049077 -0.000029450 -0.000001728 18 6 -0.000082604 0.000008502 -0.000014171 19 6 -0.029752003 0.020384826 -0.028298735 20 6 0.000141212 -0.000068886 0.000116271 21 6 -0.000087175 0.000100115 -0.000228372 22 6 0.000596842 -0.000236189 -0.000199223 23 6 -0.001038822 0.000645281 -0.000994201 24 6 -0.000118801 -0.000084384 0.000663885 25 6 -0.000215822 0.000124717 -0.000069309 26 6 0.000024686 -0.000196028 -0.000060705 27 6 -0.000048157 -0.000076268 -0.000030703 28 6 0.000007373 0.000019276 0.000007620 29 6 0.000003650 0.000004376 0.000001399 30 6 0.000000253 0.000006509 0.000003543 31 6 0.000044920 0.000062647 0.000022006 32 1 -0.000000385 0.000000935 -0.000002207 33 1 0.000032468 -0.000077760 -0.000109014 34 1 0.000020879 0.000045615 0.000042196 35 1 0.000009181 0.000061554 0.000096713 36 1 0.000010291 0.000009914 0.000002194 37 1 -0.000030898 -0.000008845 -0.000022580 38 1 0.000001165 -0.000004553 0.000024141 39 1 0.000020276 -0.000015230 -0.000006325 40 1 -0.000024274 -0.000000311 -0.000017415 41 1 0.000001727 0.000004130 0.000000740 42 1 -0.000007025 -0.000007968 -0.000003560 43 1 0.000000203 0.000003452 0.000002000 44 1 -0.000060392 -0.000085854 0.000070352 45 1 0.000065231 0.000036706 0.000009980 46 1 -0.000010197 -0.000010412 0.000017195 47 1 -0.000015461 0.000014970 -0.000019326 48 1 0.000010554 -0.000003394 -0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.030612299 RMS 0.005481382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122963 RMS 0.002924230 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315580 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29221 -0.00004 0.00000 -0.00004 -0.00004 3.29217 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56930 0.00000 0.00000 0.00000 0.00000 2.56930 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84157 0.00001 0.00000 0.00001 0.00001 1.84158 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R9 2.73382 0.00000 0.00000 0.00000 0.00000 2.73382 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56893 -0.00000 0.00000 -0.00000 -0.00000 2.56893 R12 2.50124 -0.00001 0.00000 -0.00001 -0.00001 2.50123 R13 2.47057 0.00004 0.00000 0.00004 0.00004 2.47061 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R18 2.92966 -0.00000 0.00000 -0.00000 -0.00000 2.92966 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R21 2.95399 -0.00000 0.00000 -0.00000 -0.00000 2.95398 R22 2.87198 -0.00000 0.00000 -0.00000 -0.00000 2.87198 R23 2.88812 -0.00000 0.00000 -0.00000 -0.00000 2.88811 R24 2.83475 0.00000 0.00000 0.00000 0.00000 2.83475 R25 2.06732 0.00001 0.00000 0.00001 0.00001 2.06733 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76555 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00046 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63731 -0.00000 0.00000 -0.00000 -0.00000 2.63731 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85576 -0.00001 0.00000 -0.00001 -0.00001 1.85575 A3 1.91518 -0.00000 0.00000 -0.00000 -0.00000 1.91518 A4 2.12147 -0.00000 0.00000 -0.00000 -0.00000 2.12147 A5 2.24340 -0.00001 0.00000 -0.00001 -0.00001 2.24340 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77911 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95373 0.00004 0.00000 0.00004 0.00004 1.95377 A9 2.02234 0.00000 0.00000 0.00000 0.00000 2.02234 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14694 -0.00000 0.00000 -0.00000 -0.00000 2.14694 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93242 A13 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96346 0.00001 0.00000 0.00001 0.00001 1.96347 A16 1.88245 -0.00001 0.00000 -0.00001 -0.00001 1.88244 A17 1.88011 0.00002 0.00000 0.00002 0.00002 1.88013 A18 1.93222 0.00001 0.00000 0.00001 0.00001 1.93223 A19 1.91085 -0.00001 0.00000 -0.00001 -0.00001 1.91084 A20 1.89270 -0.00002 0.00000 -0.00002 -0.00002 1.89268 A21 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.86536 -0.00000 0.00000 -0.00000 -0.00000 1.86536 A24 1.90685 -0.00002 0.00000 -0.00002 -0.00002 1.90683 A25 1.91886 0.00003 0.00000 0.00003 0.00003 1.91889 A26 1.93107 -0.00001 0.00000 -0.00001 -0.00001 1.93106 A27 1.93833 0.00001 0.00000 0.00001 0.00001 1.93834 A28 1.92605 -0.00001 0.00000 -0.00002 -0.00002 1.92604 A29 1.88209 -0.00001 0.00000 -0.00001 -0.00001 1.88208 A30 1.92317 0.00002 0.00000 0.00002 0.00002 1.92319 A31 1.90373 0.00000 0.00000 0.00000 0.00000 1.90374 A32 1.88919 -0.00000 0.00000 -0.00000 -0.00000 1.88919 A33 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A38 1.88842 -0.00001 0.00000 -0.00001 -0.00001 1.88841 A39 1.98749 -0.00001 0.00000 -0.00002 -0.00002 1.98747 A40 2.14143 0.00002 0.00000 0.00002 0.00002 2.14145 A41 2.15426 -0.00000 0.00000 -0.00000 -0.00000 2.15426 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10156 -0.00001 0.00000 -0.00001 -0.00001 2.10155 A44 2.24939 -0.00002 0.00000 -0.00002 -0.00002 2.24937 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08854 0.00001 0.00000 0.00001 0.00001 2.08855 A47 2.20320 0.00004 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09680 0.00005 0.00000 0.00006 0.00006 2.09686 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09710 -0.00002 0.00000 -0.00002 -0.00002 2.09708 A53 2.07481 0.00004 0.00000 0.00004 0.00004 2.07485 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08931 -0.00007 0.00000 -0.00007 -0.00007 2.08924 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09077 A62 2.10010 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13650 0.00001 0.00000 0.00001 0.00001 2.13650 A68 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04169 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A71 2.10068 -0.00000 0.00000 -0.00000 -0.00000 2.10068 A72 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A79 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A80 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05364 A83 2.15038 0.00000 0.00000 0.00000 0.00000 2.15039 A84 3.14151 0.00003 0.00000 0.00004 0.00004 3.14155 A85 3.14027 0.00011 0.00000 0.00012 0.00012 3.14039 D1 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 D2 3.14025 -0.00004 0.00000 -0.00004 -0.00004 3.14021 D3 0.00479 -0.00000 0.00000 -0.00000 -0.00000 0.00478 D4 -3.12013 -0.00000 0.00000 -0.00000 -0.00000 -3.12013 D5 1.24894 -0.00006 0.00000 -0.00006 -0.00006 1.24888 D6 -0.85338 -0.00004 0.00000 -0.00004 -0.00004 -0.85341 D7 -2.95445 -0.00002 0.00000 -0.00002 -0.00002 -2.95447 D8 0.00678 -0.00001 0.00000 -0.00001 -0.00001 0.00677 D9 3.07027 -0.00016 0.00000 -0.00017 -0.00017 3.07010 D10 -0.00845 0.00001 0.00000 0.00001 0.00001 -0.00844 D11 -3.12862 -0.00012 0.00000 -0.00013 -0.00013 -3.12875 D12 -3.06493 0.00017 0.00000 0.00018 0.00018 -3.06475 D13 0.09809 0.00003 0.00000 0.00003 0.00003 0.09812 D14 -1.43411 0.00013 0.00000 0.00014 0.00014 -1.43397 D15 2.71314 0.00012 0.00000 0.00013 0.00013 2.71327 D16 0.67345 0.00014 0.00000 0.00014 0.00014 0.67359 D17 1.61345 -0.00004 0.00000 -0.00005 -0.00005 1.61340 D18 -0.52249 -0.00005 0.00000 -0.00005 -0.00005 -0.52254 D19 -2.56218 -0.00004 0.00000 -0.00004 -0.00004 -2.56222 D20 -0.00325 0.00001 0.00000 0.00001 0.00001 -0.00324 D21 3.12966 0.00000 0.00000 0.00000 0.00000 3.12966 D22 -0.00154 -0.00001 0.00000 -0.00001 -0.00001 -0.00155 D23 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13426 D24 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D25 3.12490 0.00014 0.00000 0.00015 0.00015 3.12505 D26 -0.00465 0.00001 0.00000 0.00002 0.00002 -0.00463 D27 3.13820 0.00004 0.00000 0.00005 0.00005 3.13825 D28 0.00853 -0.00002 0.00000 -0.00002 -0.00002 0.00852 D29 -3.14141 -0.00002 0.00000 -0.00002 -0.00002 -3.14143 D30 1.12177 0.00011 0.00000 0.00011 0.00011 1.12188 D31 -3.04714 0.00009 0.00000 0.00010 0.00010 -3.04704 D32 -0.92483 0.00009 0.00000 0.00009 0.00009 -0.92473 D33 -3.05382 0.00010 0.00000 0.00011 0.00011 -3.05371 D34 -0.93954 0.00009 0.00000 0.00010 0.00010 -0.93944 D35 1.18277 0.00008 0.00000 0.00009 0.00009 1.18286 D36 -0.96804 0.00008 0.00000 0.00009 0.00009 -0.96796 D37 1.14624 0.00007 0.00000 0.00007 0.00007 1.14631 D38 -3.01464 0.00006 0.00000 0.00007 0.00007 -3.01457 D39 -1.00413 -0.00005 0.00000 -0.00006 -0.00006 -1.00419 D40 1.13390 -0.00004 0.00000 -0.00004 -0.00004 1.13387 D41 -3.08905 -0.00005 0.00000 -0.00006 -0.00006 -3.08911 D42 -3.11120 -0.00005 0.00000 -0.00005 -0.00005 -3.11125 D43 -0.97317 -0.00003 0.00000 -0.00003 -0.00003 -0.97320 D44 1.08706 -0.00005 0.00000 -0.00005 -0.00005 1.08701 D45 1.05707 -0.00006 0.00000 -0.00007 -0.00007 1.05700 D46 -3.08808 -0.00005 0.00000 -0.00005 -0.00005 -3.08813 D47 -1.02785 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D66 1.26944 0.00001 0.00000 0.00001 0.00001 1.26945 D67 0.20964 0.00005 0.00000 0.00006 0.00006 0.20970 D68 -2.93332 0.00002 0.00000 0.00002 0.00002 -2.93330 D69 -0.00849 0.00001 0.00000 0.00001 0.00001 -0.00848 D70 -3.14109 0.00001 0.00000 0.00001 0.00001 -3.14108 D71 3.11463 0.00001 0.00000 0.00001 0.00001 3.11464 D72 -0.01797 0.00001 0.00000 0.00001 0.00001 -0.01796 D73 3.00704 0.00001 0.00000 0.00001 0.00001 3.00706 D74 -0.13508 0.00000 0.00000 0.00000 0.00000 -0.13507 D75 -0.14400 0.00001 0.00000 0.00001 0.00001 -0.14399 D76 2.99707 0.00000 0.00000 0.00000 0.00000 2.99707 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.01659 0.00001 0.00000 0.00001 0.00001 -0.01658 D79 -0.00485 0.00001 0.00000 0.00001 0.00001 -0.00484 D80 3.12552 0.00002 0.00000 0.00002 0.00002 3.12554 D81 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D82 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D83 0.00331 -0.00001 0.00000 -0.00001 -0.00001 0.00330 D84 3.13875 -0.00001 0.00000 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0.02282 D103 -0.00530 -0.00001 0.00000 -0.00001 -0.00001 -0.00531 D104 3.13452 -0.00002 0.00000 -0.00002 -0.00002 3.13450 D105 -0.00117 0.00001 0.00000 0.00002 0.00002 -0.00116 D106 3.11691 -0.00003 0.00000 -0.00003 -0.00003 3.11687 D107 -3.11231 0.00006 0.00000 0.00006 0.00006 -3.11225 D108 0.00577 0.00001 0.00000 0.00001 0.00001 0.00578 D109 -3.14119 -0.00001 0.00000 -0.00001 -0.00001 -3.14119 D110 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D111 0.00219 0.00000 0.00000 0.00000 0.00000 0.00220 D112 -3.13844 0.00001 0.00000 0.00001 0.00001 -3.13843 D113 -3.13817 0.00002 0.00000 0.00002 0.00002 -3.13815 D114 0.00027 0.00001 0.00000 0.00001 0.00001 0.00027 D115 0.00246 0.00001 0.00000 0.00001 0.00001 0.00247 D116 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D117 -0.00211 -0.00001 0.00000 -0.00001 -0.00001 -0.00211 D118 3.13468 -0.00002 0.00000 -0.00002 -0.00002 3.13466 D119 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D120 -0.00372 -0.00001 0.00000 -0.00001 -0.00001 -0.00373 D121 3.11633 -0.00005 0.00000 -0.00005 -0.00005 3.11628 D122 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D123 -0.02056 -0.00003 0.00000 -0.00004 -0.00004 -0.02060 D124 -3.13896 0.00001 0.00000 0.00001 0.00001 -3.13895 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031513 0.000006 NO RMS Displacement 0.003156 0.000004 NO Predicted change in Energy=-1.801594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898474 8.120226 6.742013 2 9 0 -1.902798 10.862826 2.928405 3 9 0 2.410104 9.425332 -0.037540 4 8 0 1.155460 8.359226 4.463153 5 7 0 1.101399 11.257129 4.975287 6 7 0 2.323748 11.011526 5.515315 7 7 0 2.382696 12.864303 4.194212 8 7 0 -0.472214 7.313362 6.517911 9 7 0 3.599117 3.995845 12.065120 10 6 0 3.044975 12.005673 5.014069 11 6 0 1.161378 12.354127 4.192617 12 6 0 -0.011903 10.356531 5.181073 13 6 0 0.014663 9.148730 4.209494 14 6 0 -1.286230 8.303650 4.401985 15 6 0 -1.283067 7.075709 3.492082 16 6 0 -1.429414 7.885472 5.835471 17 6 0 -2.151148 7.400363 8.103999 18 6 0 -0.858042 7.033936 7.812032 19 6 0 2.834642 4.516292 11.338127 20 6 0 0.086510 6.391203 8.726722 21 6 0 -0.211568 6.236449 10.090312 22 6 0 0.682497 5.622420 10.949097 23 6 0 1.909952 5.147410 10.458574 24 6 0 2.221159 5.299664 9.098728 25 6 0 1.317178 5.914434 8.248652 26 6 0 0.127555 9.639319 2.775502 27 6 0 1.230554 9.295548 1.991978 28 6 0 1.333542 9.774887 0.695054 29 6 0 0.374472 10.598538 0.125483 30 6 0 -0.727375 10.952527 0.896811 31 6 0 -0.828130 10.472719 2.192564 32 1 0 4.092347 12.115664 5.260151 33 1 0 0.297293 12.741896 3.669550 34 1 0 0.994744 7.910770 5.313303 35 1 0 -2.139192 8.938015 4.143468 36 1 0 -2.700189 7.273789 9.025916 37 1 0 -1.149626 6.609386 10.489086 38 1 0 0.442423 5.510177 12.000886 39 1 0 3.168679 4.933161 8.718315 40 1 0 1.555755 6.026715 7.196655 41 1 0 2.002261 8.656636 2.402061 42 1 0 0.490625 10.953725 -0.891771 43 1 0 -1.506002 11.598632 0.507963 44 1 0 -0.933349 10.929886 5.059320 45 1 0 0.037577 9.996558 6.211303 46 1 0 -0.408537 6.453654 3.696859 47 1 0 -2.180888 6.474588 3.651607 48 1 0 -1.254518 7.374381 2.440979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.801753 0.000000 3 F 8.708997 5.428107 0.000000 4 O 4.656683 4.239859 4.792385 0.000000 5 N 5.381493 3.656557 5.495146 2.943305 0.000000 6 N 6.093932 4.957612 5.775609 3.083283 1.358708 7 N 7.542434 4.896288 5.452980 4.676981 2.198819 8 N 2.566708 5.246887 7.466064 2.822266 4.517660 9 N 9.357600 12.684875 13.317937 9.099475 10.451343 10 C 7.308014 5.489677 5.707887 4.143712 2.083100 11 C 6.395915 3.634747 5.294468 4.004055 1.348915 12 C 3.971131 2.984348 5.828136 2.422266 1.446675 13 C 3.994726 2.873321 4.883845 1.410346 2.492546 14 C 2.847579 3.016783 5.884763 2.443088 3.840897 15 C 3.776586 3.878667 5.623031 2.921782 5.036850 16 C 1.742144 4.188049 7.183684 2.964670 4.302674 17 C 1.712222 6.231942 9.549355 5.010872 5.936544 18 C 2.547220 6.292990 8.832628 4.126205 5.451779 19 C 8.184205 11.551851 12.396963 8.053139 9.430204 20 C 3.979789 7.587703 9.561240 4.815993 6.227400 21 C 4.688197 8.692327 10.936888 6.167647 7.286604 22 C 6.063163 9.923563 11.753848 7.055584 8.222641 23 C 6.765457 10.193453 11.345447 6.843251 8.249173 24 C 6.302406 9.275165 10.026377 5.655545 7.331304 25 C 4.990711 7.947317 9.065421 4.509230 6.269439 26 C 5.215142 2.375433 3.628915 2.354441 2.899092 27 C 6.402584 3.626451 2.350984 2.643680 3.572760 28 C 7.563965 4.079873 1.348284 4.029191 4.535562 29 C 7.786698 3.621074 2.355162 4.943666 4.948006 30 C 6.848503 2.348839 3.612356 4.794693 4.480086 31 C 5.524313 1.359617 4.068973 3.681991 3.475907 32 H 8.187247 6.553504 6.175221 4.834391 3.124740 33 H 6.404123 2.986738 5.404265 4.535862 2.134495 34 H 4.152376 4.774738 5.738350 0.974524 3.365078 35 H 2.828025 2.288484 6.197935 3.360347 4.070829 36 H 2.443764 7.120158 10.624992 6.071491 6.835691 37 H 4.402461 8.707636 11.463467 6.684851 7.554509 38 H 6.754976 10.791702 12.811085 8.089680 9.100591 39 H 7.132566 9.716165 9.870158 5.822145 7.633903 40 H 4.942635 7.318983 8.038289 3.615643 5.700714 41 H 6.568114 4.515950 2.590151 2.248027 3.767706 42 H 8.819828 4.508933 2.598095 5.987373 5.906561 43 H 7.273353 2.560742 4.511839 5.763737 5.183836 44 H 3.819340 2.342035 6.278562 3.365536 2.062608 45 H 3.524581 3.910614 6.708444 2.643207 2.061187 46 H 4.272027 4.718489 5.542683 2.581569 5.194965 47 H 3.574026 4.456118 6.587405 3.916846 5.949642 48 H 4.664522 3.581495 4.876362 3.296528 5.200846 6 7 8 9 10 6 N 0.000000 7 N 2.276306 0.000000 8 N 4.743314 6.660558 0.000000 9 N 9.682267 11.919749 7.638925 0.000000 10 C 1.326554 1.359420 6.053920 10.685586 0.000000 11 C 2.214320 1.323594 5.786616 11.737962 2.084260 12 C 2.448674 3.605124 3.355578 10.044297 3.477364 13 C 3.241459 4.406052 2.989049 10.055416 4.241728 14 C 4.648014 5.856939 2.473951 10.057208 5.730528 15 C 5.709050 6.887571 3.141593 10.335292 6.734459 16 C 4.894991 6.481872 1.307390 8.900778 6.137663 17 C 6.306067 8.105357 2.311291 7.768318 7.599753 18 C 5.587479 7.588424 1.379017 6.869136 6.912330 19 C 8.738090 10.996774 6.480229 1.176353 9.804529 20 C 6.055226 8.229043 2.457925 5.405650 7.352455 21 C 7.082358 9.242437 3.740284 4.841641 8.346093 22 C 7.827015 10.048085 4.881398 3.521069 9.030603 23 C 7.680813 9.950685 5.088701 2.600072 8.829875 24 C 6.743645 9.016881 4.239086 3.521107 7.895168 25 C 5.870661 8.116310 2.855588 4.842898 7.109923 26 C 3.769986 4.183171 4.446957 11.410414 4.372888 27 C 4.068606 4.348939 5.226141 11.626054 4.446339 28 C 5.073923 4.784278 6.574612 12.954094 5.153571 29 C 5.746349 5.071608 7.236877 14.019587 5.745423 30 C 5.535650 4.919379 6.701150 13.850816 5.682566 31 C 4.611434 4.476122 5.368132 12.610225 5.031081 32 H 2.100517 2.149323 6.743834 10.605770 1.081501 33 H 3.241535 2.153871 6.178534 12.565072 3.146348 34 H 3.379608 5.264623 1.989961 8.227784 4.589251 35 H 5.108743 5.988805 3.325101 10.959280 6.086383 36 H 7.178784 8.968552 3.354925 7.724178 8.455327 37 H 7.495436 9.551268 4.089584 5.644912 8.757306 38 H 8.710158 10.899173 5.843890 3.501719 9.888396 39 H 6.922401 9.164512 4.874755 3.502134 7.984809 40 H 5.316489 7.513394 2.495758 5.657006 6.536773 41 H 3.916785 4.589225 4.986746 10.846549 4.373315 42 H 6.664415 5.753039 8.311600 15.031827 6.519987 43 H 6.331292 5.505663 7.453304 14.745592 6.417325 44 H 3.289875 3.935294 3.926752 10.849212 4.121459 45 H 2.596370 4.218080 2.748352 9.108254 3.809771 46 H 5.616615 7.009619 2.949829 9.598432 6.669835 47 H 6.659502 7.870780 3.440757 10.504276 7.730385 48 H 5.956874 6.814866 4.151758 11.295856 6.823144 11 12 13 14 15 11 C 0.000000 12 C 2.518734 0.000000 13 C 3.404381 1.550308 0.000000 14 C 4.737191 2.538741 1.563180 0.000000 15 C 5.858989 3.902863 2.548764 1.528324 0.000000 16 C 5.420336 2.922961 2.514951 1.500085 2.483667 17 C 7.128219 4.675339 4.786930 3.907547 4.704120 18 C 6.744082 4.321751 4.267580 3.663869 4.341009 19 C 10.737307 8.951007 8.957074 8.912672 9.223154 20 C 7.567689 5.320258 5.292870 4.923943 5.453966 21 C 8.607774 6.412143 6.566322 6.146974 6.737144 22 C 9.549619 7.494271 7.635648 7.343674 7.847456 23 C 9.579109 7.660318 7.658569 7.540536 7.902260 24 C 8.657858 6.775433 6.602162 6.586737 6.846051 25 C 7.612183 5.559561 5.335917 5.223306 5.543896 26 C 3.232210 2.514083 1.519788 2.535399 3.012547 27 C 3.768620 3.583254 2.533244 3.623009 3.673730 28 C 4.349145 4.719417 3.805627 4.771695 4.685677 29 C 4.499210 5.076105 4.348626 5.129611 5.147013 30 C 4.048976 4.384292 3.844240 4.428896 4.698292 31 C 3.390877 3.100147 2.555632 3.129897 3.665432 32 H 3.128430 4.466058 5.151125 6.648082 7.577750 33 H 1.081945 2.840822 3.644484 4.768860 5.885126 34 H 4.585534 2.648125 1.926525 2.487508 3.033578 35 H 4.750368 2.759379 2.165145 1.093982 2.150683 36 H 8.005142 5.613644 5.838128 4.943746 5.715836 37 H 8.831099 6.596250 6.872926 6.319967 7.013796 38 H 10.407959 8.378748 8.609753 8.278589 8.822015 39 H 8.920870 7.213953 6.931688 7.059540 7.191805 40 H 7.015405 5.026671 4.587491 4.590369 4.783635 41 H 4.193401 3.830066 2.731212 3.865031 3.805373 42 H 5.316205 6.122794 5.432076 6.180935 6.115812 43 H 4.611113 5.060939 4.692097 5.105744 5.423237 44 H 2.677222 1.092072 2.189395 2.730152 4.175311 45 H 3.300932 1.092430 2.174069 2.809276 4.203525 46 H 6.125846 4.194360 2.775847 2.165649 1.092561 47 H 6.784719 4.702472 3.504671 2.170012 1.092189 48 H 5.805399 4.236204 2.808341 2.170275 1.093086 16 17 18 19 20 16 C 0.000000 17 C 2.429497 0.000000 18 C 2.226741 1.375368 0.000000 19 C 7.733872 6.605721 5.692784 0.000000 20 C 3.590293 2.532450 1.463538 4.229297 0.000000 21 C 4.722934 3.010334 2.498895 3.714212 1.404342 22 C 5.977520 4.391493 3.769193 2.450835 2.425939 23 C 6.326249 5.206952 4.269069 1.423719 2.805578 24 C 5.537322 4.951716 3.760953 2.450498 2.426226 25 C 4.153577 3.776003 2.485056 3.715152 1.403711 26 C 3.855326 6.212753 5.755524 10.338872 6.780042 27 C 4.882231 7.237709 6.584083 10.619081 7.422994 28 C 6.134141 8.524898 7.935188 11.965831 8.804095 29 C 6.574092 8.959006 8.562038 12.991132 9.579452 30 C 5.855770 8.160182 7.949384 12.772399 9.098110 31 C 4.508454 6.792261 6.588212 11.512438 7.758258 32 H 6.979639 8.324829 7.539390 9.811935 7.799571 33 H 5.590848 7.361466 7.146730 11.528476 8.121005 34 H 2.479887 4.236170 3.231918 7.155851 3.845179 35 H 2.115302 4.248567 4.327265 9.800703 5.696159 36 H 3.488261 1.080461 2.219132 6.601853 2.938395 37 H 4.833510 2.705057 2.726148 4.579989 2.163692 38 H 6.867179 5.048281 4.643227 2.673905 3.409257 39 H 6.178138 5.896188 4.631316 2.673720 3.409652 40 H 3.770813 4.056022 2.686931 4.590067 2.152356 41 H 4.915220 7.165273 6.331056 9.883753 6.985959 42 H 7.639143 10.026426 9.640530 14.018037 10.653418 43 H 6.494287 8.702956 8.637460 13.648926 9.859078 44 H 3.180714 4.817742 4.770903 9.734236 5.923647 45 H 2.598076 3.887550 3.484479 8.008820 4.396398 46 H 2.768746 4.832788 4.180123 8.524116 5.054552 47 H 2.706394 4.547719 4.401355 9.384724 5.559212 48 H 3.437204 5.733622 5.396415 10.200447 6.501965 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412979 1.404597 0.000000 24 C 2.789079 2.428068 1.403285 0.000000 25 C 2.415051 2.789355 2.413185 1.384830 0.000000 26 C 8.074712 9.124204 9.076551 7.949778 6.726466 27 C 8.776151 9.696505 9.452612 8.213056 7.112341 28 C 10.157696 11.082068 10.819986 9.562281 8.482936 29 C 10.893534 11.916679 11.783261 10.583357 9.424191 30 C 10.345430 11.465001 11.492702 10.388464 9.143968 31 C 8.983349 10.123451 10.207004 9.151709 7.877595 32 H 8.741814 9.281886 8.963427 8.043251 7.422126 33 H 9.154560 10.189559 10.313473 9.410848 8.283874 34 H 5.203687 6.090667 5.911647 4.759350 3.564490 35 H 6.810224 8.079090 8.405047 7.536900 6.159632 36 H 2.898664 4.227081 5.275167 5.303031 4.311754 37 H 1.085383 2.131287 3.391065 3.874359 3.404060 38 H 2.146035 1.084663 2.159622 3.410386 3.874001 39 H 3.873888 3.410656 2.158425 1.084820 2.147449 40 H 3.397156 3.873868 3.396873 2.142253 1.084538 41 H 8.358681 9.165155 8.788093 7.494166 6.493969 42 H 11.972966 12.987139 12.828020 11.609187 10.470194 43 H 11.056672 12.227916 12.341056 11.285831 10.009931 44 H 6.918107 8.091330 8.406743 7.613615 6.355428 45 H 5.408068 6.480408 6.712624 5.930098 4.738344 46 H 6.400173 7.380804 7.266529 6.117776 4.897720 47 H 6.737348 7.885336 8.051780 7.101380 5.803710 48 H 7.803520 8.899970 8.902532 7.791688 6.517217 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408536 1.386500 0.000000 29 C 2.829075 2.431966 1.386588 0.000000 30 C 2.446406 2.788989 2.382209 1.390799 0.000000 31 C 1.395602 2.379946 2.720722 2.394766 1.385404 32 H 5.293897 5.179176 5.824977 6.518365 6.604646 33 H 3.233282 3.944938 4.327190 4.142505 3.455412 34 H 3.190663 3.606164 4.991787 5.875568 5.632352 35 H 2.738851 4.013967 4.965057 5.021956 4.073361 36 H 7.256689 8.307498 9.587999 9.986250 9.138242 37 H 8.385170 9.223967 10.588181 11.208946 10.538165 38 H 10.112204 10.729791 12.116257 12.919800 12.421276 39 H 8.167826 8.248051 9.548965 10.664935 10.610746 40 H 5.885343 6.154648 7.507928 8.502850 8.316511 41 H 2.149336 1.082548 2.147450 3.406389 3.871409 42 H 3.912591 3.407793 2.148996 1.083723 2.163920 43 H 3.413085 3.872368 3.379949 2.163946 1.083934 44 H 2.829648 4.094157 5.051696 5.114972 4.167664 45 H 3.455495 4.440418 5.670773 6.124792 5.453702 46 H 3.359279 3.697242 4.803775 5.527014 5.308653 47 H 4.013975 4.727591 5.655475 5.997530 5.454681 48 H 2.674318 3.173022 3.938113 4.290724 3.932616 31 32 33 34 35 31 C 0.000000 32 H 6.026645 0.000000 33 H 2.932103 4.162284 0.000000 34 H 4.430064 5.222940 5.150547 0.000000 35 H 2.807174 7.083539 4.542089 3.499329 0.000000 36 H 7.773831 9.152228 8.220447 5.276529 5.188705 37 H 9.157564 9.227088 9.284790 5.751578 6.831444 38 H 11.065456 10.118889 11.033131 7.126828 8.952867 39 H 9.447042 8.024986 9.731969 5.018591 8.071033 40 H 7.105687 6.874565 7.688813 2.722391 5.608053 41 H 3.369445 4.949950 4.604648 3.169659 4.501479 42 H 3.388746 7.222787 4.903119 6.929405 6.027657 43 H 2.136603 7.361530 3.815044 6.553270 4.549364 44 H 2.904886 5.167594 2.594094 3.591255 2.502078 45 H 4.138411 4.672950 3.750312 2.464362 3.183517 46 H 4.311826 7.400013 6.327790 2.589455 3.060503 47 H 4.465850 8.588518 6.739499 3.861152 2.512397 48 H 3.137390 7.682217 5.720815 3.687429 2.475090 36 37 38 39 40 36 H 0.000000 37 H 2.233057 0.000000 38 H 4.672985 2.455284 0.000000 39 H 6.325881 4.959145 4.305891 0.000000 40 H 4.797337 4.301010 4.958523 2.472414 0.000000 41 H 8.240191 8.917713 10.221093 7.424275 5.486710 42 H 11.049150 12.291770 13.994825 11.652163 9.530612 43 H 9.627350 11.164336 13.151157 11.562483 9.228175 44 H 5.676499 6.942323 8.913548 8.134837 5.899569 45 H 4.778167 5.584068 7.335584 6.459635 4.362961 46 H 5.858595 6.834312 8.400664 6.350070 4.035999 47 H 5.458167 6.916126 8.804676 7.527642 5.170151 48 H 6.742512 8.085063 9.886692 8.057863 5.685973 41 42 43 44 45 41 H 0.000000 42 H 4.290803 0.000000 43 H 4.954882 2.522237 0.000000 44 H 4.565796 6.119130 4.635732 0.000000 45 H 4.490623 7.181579 6.121876 1.772248 0.000000 46 H 3.513058 6.489580 6.151771 4.708331 4.367335 47 H 4.880721 6.916786 6.049281 4.836082 4.886503 48 H 3.500329 5.192731 4.652322 4.427243 4.770814 46 47 48 46 H 0.000000 47 H 1.773052 0.000000 48 H 1.772189 1.770143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393955 0.0703813 0.0646766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1993062571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000438 -0.000253 0.000353 Rot= 1.000000 0.000000 -0.000016 -0.000013 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2780 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2789 2673. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975095 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015571 -0.000045434 0.000008475 2 9 0.000029394 0.000049004 0.000023079 3 9 0.000001847 0.000007545 0.000003118 4 8 -0.000065578 -0.000054092 0.000112106 5 7 -0.000238164 0.000384670 0.000410991 6 7 0.000046751 -0.000081764 -0.000137227 7 7 0.000004349 -0.000024289 -0.000035444 8 7 0.000019046 0.000045043 0.000012061 9 7 -0.010101953 0.006817952 -0.009592647 10 6 0.000028613 -0.000079314 -0.000106007 11 6 -0.000023161 0.000086293 0.000116426 12 6 0.000015691 -0.000142305 -0.000259466 13 6 0.000078035 0.000128404 0.000001343 14 6 -0.000017889 -0.000148919 -0.000147295 15 6 -0.000031803 0.000029684 -0.000037367 16 6 0.000080819 0.000031317 0.000022788 17 6 -0.000018170 -0.000000618 -0.000002422 18 6 0.000019063 -0.000026817 -0.000001925 19 6 0.009854916 -0.006584496 0.009341057 20 6 -0.000034439 0.000041002 -0.000036071 21 6 0.000033476 -0.000028755 0.000075618 22 6 -0.000192361 0.000081443 0.000066647 23 6 0.000314401 -0.000276229 0.000312998 24 6 0.000043661 0.000033419 -0.000217622 25 6 0.000077822 -0.000030822 0.000024257 26 6 0.000024898 -0.000191999 -0.000062100 27 6 -0.000047387 -0.000078030 -0.000029092 28 6 0.000010079 0.000017508 0.000006509 29 6 0.000001780 0.000005036 0.000002319 30 6 0.000001321 0.000005761 0.000002846 31 6 0.000044648 0.000065131 0.000022504 32 1 -0.000000596 0.000001196 -0.000001490 33 1 0.000030786 -0.000074708 -0.000104989 34 1 0.000032469 0.000052404 0.000027223 35 1 0.000008695 0.000060214 0.000097965 36 1 0.000003380 0.000012822 0.000006083 37 1 -0.000002278 -0.000028069 0.000002152 38 1 0.000003313 0.000002212 -0.000007530 39 1 -0.000009087 -0.000003306 -0.000001008 40 1 0.000000989 -0.000015669 0.000001828 41 1 0.000001864 0.000004376 -0.000000345 42 1 -0.000007087 -0.000007886 -0.000003289 43 1 0.000000257 0.000003195 0.000002220 44 1 -0.000060212 -0.000085663 0.000069909 45 1 0.000068247 0.000039090 0.000011016 46 1 -0.000010756 -0.000009635 0.000016824 47 1 -0.000014174 0.000014151 -0.000020184 48 1 0.000010056 -0.000000054 0.000003157 ------------------------------------------------------------------- Cartesian Forces: Max 0.010101953 RMS 0.001805531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510583 RMS 0.000963103 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316758 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29217 0.00002 0.00000 0.00005 0.00005 3.29222 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23556 R3 2.56930 0.00000 0.00000 0.00001 0.00001 2.56931 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84158 -0.00001 0.00000 -0.00002 -0.00002 1.84157 R7 2.56759 0.00000 0.00000 0.00000 0.00000 2.56759 R8 2.54908 0.00000 0.00000 0.00001 0.00001 2.54909 R9 2.73382 -0.00000 0.00000 -0.00001 -0.00001 2.73381 R10 2.50682 -0.00000 0.00000 -0.00001 -0.00001 2.50682 R11 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R12 2.50123 -0.00001 0.00000 -0.00002 -0.00002 2.50121 R13 2.47061 -0.00001 0.00000 -0.00004 -0.00004 2.47057 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R18 2.92966 0.00000 0.00000 0.00000 0.00000 2.92966 R19 2.06372 -0.00000 0.00000 -0.00001 -0.00001 2.06371 R20 2.06439 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95398 0.00001 0.00000 0.00003 0.00003 2.95401 R22 2.87198 -0.00000 0.00000 -0.00001 -0.00001 2.87198 R23 2.88811 -0.00000 0.00000 -0.00001 -0.00001 2.88810 R24 2.83475 0.00000 0.00000 0.00000 0.00000 2.83475 R25 2.06733 0.00000 0.00000 0.00002 0.00002 2.06734 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06563 -0.00000 0.00000 -0.00001 -0.00001 2.06563 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76555 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00007 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63731 -0.00000 0.00000 -0.00001 -0.00001 2.63730 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85575 0.00001 0.00000 0.00002 0.00002 1.85577 A3 1.91518 -0.00000 0.00000 -0.00000 -0.00000 1.91518 A4 2.12147 -0.00000 0.00000 -0.00001 -0.00001 2.12146 A5 2.24340 -0.00001 0.00000 -0.00003 -0.00003 2.24337 A6 1.77570 -0.00000 0.00000 -0.00001 -0.00001 1.77569 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95377 -0.00001 0.00000 -0.00004 -0.00004 1.95373 A9 2.02234 0.00000 0.00000 0.00001 0.00001 2.02235 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14694 -0.00000 0.00000 -0.00001 -0.00001 2.14693 A12 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A13 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96347 0.00000 0.00000 0.00002 0.00002 1.96349 A16 1.88244 -0.00001 0.00000 -0.00003 -0.00003 1.88241 A17 1.88013 0.00002 0.00000 0.00006 0.00006 1.88019 A18 1.93223 0.00001 0.00000 0.00002 0.00002 1.93225 A19 1.91084 -0.00001 0.00000 -0.00002 -0.00002 1.91081 A20 1.89268 -0.00002 0.00000 -0.00005 -0.00005 1.89264 A21 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A22 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A23 1.86536 -0.00000 0.00000 -0.00001 -0.00001 1.86535 A24 1.90683 -0.00001 0.00000 -0.00004 -0.00004 1.90679 A25 1.91889 0.00003 0.00000 0.00010 0.00010 1.91899 A26 1.93106 -0.00002 0.00000 -0.00007 -0.00007 1.93099 A27 1.93834 0.00001 0.00000 0.00002 0.00002 1.93836 A28 1.92604 0.00001 0.00000 0.00002 0.00002 1.92606 A29 1.88208 -0.00002 0.00000 -0.00006 -0.00006 1.88201 A30 1.92319 0.00000 0.00000 0.00001 0.00001 1.92321 A31 1.90374 0.00001 0.00000 0.00003 0.00003 1.90377 A32 1.88919 -0.00001 0.00000 -0.00002 -0.00002 1.88917 A33 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A34 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93158 A36 1.89363 0.00000 0.00000 0.00001 0.00001 1.89364 A37 1.89114 0.00000 0.00000 0.00002 0.00002 1.89115 A38 1.88841 -0.00000 0.00000 -0.00002 -0.00002 1.88840 A39 1.98747 0.00000 0.00000 0.00001 0.00001 1.98749 A40 2.14145 -0.00001 0.00000 -0.00004 -0.00004 2.14141 A41 2.15426 0.00001 0.00000 0.00003 0.00003 2.15429 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93209 A43 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A44 2.24937 0.00001 0.00000 0.00002 0.00002 2.24939 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08853 A47 2.20324 -0.00001 0.00000 -0.00003 -0.00003 2.20321 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07071 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09708 0.00001 0.00000 0.00002 0.00002 2.09710 A53 2.07485 -0.00001 0.00000 -0.00004 -0.00004 2.07480 A54 2.09217 -0.00004 0.00000 -0.00012 -0.00012 2.09205 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09108 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09636 A58 2.09754 -0.00001 0.00000 -0.00002 -0.00002 2.09752 A59 2.08924 0.00002 0.00000 0.00007 0.00007 2.08931 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09077 0.00002 0.00000 0.00007 0.00007 2.09084 A62 2.10004 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11066 0.00001 0.00000 0.00002 0.00002 2.11068 A64 2.08066 0.00000 0.00000 0.00001 0.00001 2.08067 A65 2.09185 -0.00001 0.00000 -0.00004 -0.00004 2.09181 A66 2.10458 0.00000 0.00000 0.00001 0.00001 2.10459 A67 2.13650 -0.00000 0.00000 -0.00001 -0.00001 2.13649 A68 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 A69 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A70 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A71 2.10068 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A72 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A73 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A79 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07893 -0.00000 0.00000 -0.00001 -0.00001 2.07892 A82 2.05364 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15039 0.00000 0.00000 0.00001 0.00001 2.15039 A84 3.14155 -0.00001 0.00000 -0.00003 -0.00003 3.14151 A85 3.14039 0.00009 0.00000 0.00030 0.00030 3.14069 D1 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D2 3.14021 -0.00004 0.00000 -0.00011 -0.00011 3.14009 D3 0.00478 -0.00000 0.00000 -0.00001 -0.00001 0.00477 D4 -3.12013 -0.00000 0.00000 -0.00001 -0.00001 -3.12014 D5 1.24888 -0.00006 0.00000 -0.00018 -0.00018 1.24870 D6 -0.85341 -0.00004 0.00000 -0.00014 -0.00014 -0.85356 D7 -2.95447 -0.00002 0.00000 -0.00006 -0.00006 -2.95453 D8 0.00677 -0.00001 0.00000 -0.00004 -0.00004 0.00673 D9 3.07010 -0.00015 0.00000 -0.00050 -0.00050 3.06960 D10 -0.00844 0.00001 0.00000 0.00003 0.00003 -0.00841 D11 -3.12875 -0.00012 0.00000 -0.00039 -0.00039 -3.12913 D12 -3.06475 0.00016 0.00000 0.00053 0.00053 -3.06423 D13 0.09812 0.00003 0.00000 0.00011 0.00011 0.09823 D14 -1.43397 0.00013 0.00000 0.00041 0.00041 -1.43356 D15 2.71327 0.00012 0.00000 0.00040 0.00040 2.71366 D16 0.67359 0.00014 0.00000 0.00044 0.00044 0.67403 D17 1.61340 -0.00004 0.00000 -0.00014 -0.00014 1.61326 D18 -0.52254 -0.00005 0.00000 -0.00015 -0.00015 -0.52270 D19 -2.56222 -0.00004 0.00000 -0.00011 -0.00011 -2.56233 D20 -0.00324 0.00001 0.00000 0.00004 0.00004 -0.00320 D21 3.12966 0.00000 0.00000 0.00001 0.00001 3.12967 D22 -0.00155 -0.00001 0.00000 -0.00002 -0.00002 -0.00157 D23 -3.13426 0.00000 0.00000 0.00001 0.00001 -3.13425 D24 0.00590 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D25 3.12505 0.00013 0.00000 0.00043 0.00043 3.12549 D26 -0.00463 0.00001 0.00000 0.00004 0.00004 -0.00460 D27 3.13825 0.00004 0.00000 0.00014 0.00014 3.13839 D28 0.00852 -0.00001 0.00000 -0.00004 -0.00004 0.00847 D29 -3.14143 -0.00001 0.00000 -0.00005 -0.00005 -3.14147 D30 1.12188 0.00010 0.00000 0.00033 0.00033 1.12221 D31 -3.04704 0.00010 0.00000 0.00032 0.00032 -3.04672 D32 -0.92473 0.00008 0.00000 0.00027 0.00027 -0.92446 D33 -3.05371 0.00010 0.00000 0.00032 0.00032 -3.05339 D34 -0.93944 0.00010 0.00000 0.00031 0.00031 -0.93913 D35 1.18286 0.00008 0.00000 0.00026 0.00026 1.18312 D36 -0.96796 0.00008 0.00000 0.00025 0.00025 -0.96771 D37 1.14631 0.00008 0.00000 0.00025 0.00025 1.14655 D38 -3.01457 0.00006 0.00000 0.00020 0.00020 -3.01437 D39 -1.00419 -0.00005 0.00000 -0.00015 -0.00015 -1.00434 D40 1.13387 -0.00003 0.00000 -0.00011 -0.00011 1.13376 D41 -3.08911 -0.00005 0.00000 -0.00016 -0.00016 -3.08927 D42 -3.11125 -0.00004 0.00000 -0.00014 -0.00014 -3.11139 D43 -0.97320 -0.00003 0.00000 -0.00009 -0.00009 -0.97329 D44 1.08701 -0.00004 0.00000 -0.00014 -0.00014 1.08686 D45 1.05700 -0.00006 0.00000 -0.00019 -0.00019 1.05681 D46 -3.08813 -0.00005 0.00000 -0.00015 -0.00015 -3.08828 D47 -1.02792 -0.00006 0.00000 -0.00020 -0.00020 -1.02812 D48 -0.01255 0.00007 0.00000 0.00023 0.00023 -0.01232 D49 -3.12257 0.00011 0.00000 0.00036 0.00036 -3.12221 D50 2.06464 0.00009 0.00000 0.00028 0.00028 2.06492 D51 -1.04538 0.00013 0.00000 0.00042 0.00042 -1.04497 D52 -2.11077 0.00008 0.00000 0.00026 0.00026 -2.11052 D53 1.06239 0.00012 0.00000 0.00039 0.00039 1.06278 D54 1.01711 0.00002 0.00000 0.00007 0.00007 1.01718 D55 3.11356 0.00003 0.00000 0.00009 0.00009 3.11365 D56 -1.07587 0.00002 0.00000 0.00006 0.00006 -1.07580 D57 -1.12259 0.00001 0.00000 0.00003 0.00003 -1.12256 D58 0.97386 0.00001 0.00000 0.00004 0.00004 0.97390 D59 3.06762 0.00001 0.00000 0.00002 0.00002 3.06764 D60 3.08904 0.00001 0.00000 0.00003 0.00003 3.08906 D61 -1.09770 0.00001 0.00000 0.00004 0.00004 -1.09766 D62 0.99606 0.00000 0.00000 0.00001 0.00001 0.99608 D63 2.26553 0.00003 0.00000 0.00009 0.00009 2.26562 D64 -0.87747 -0.00000 0.00000 -0.00002 -0.00002 -0.87748 D65 -1.87074 0.00004 0.00000 0.00014 0.00014 -1.87060 D66 1.26945 0.00001 0.00000 0.00003 0.00003 1.26948 D67 0.20970 0.00005 0.00000 0.00017 0.00017 0.20987 D68 -2.93330 0.00002 0.00000 0.00006 0.00006 -2.93324 D69 -0.00848 0.00001 0.00000 0.00003 0.00003 -0.00845 D70 -3.14108 0.00001 0.00000 0.00004 0.00004 -3.14105 D71 3.11464 0.00001 0.00000 0.00003 0.00003 3.11467 D72 -0.01796 0.00001 0.00000 0.00003 0.00003 -0.01793 D73 3.00706 0.00001 0.00000 0.00005 0.00005 3.00710 D74 -0.13507 0.00001 0.00000 0.00002 0.00002 -0.13505 D75 -0.14399 0.00001 0.00000 0.00005 0.00005 -0.14394 D76 2.99707 0.00001 0.00000 0.00002 0.00002 2.99709 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.01658 0.00001 0.00000 0.00003 0.00003 -0.01655 D79 -0.00484 0.00001 0.00000 0.00003 0.00003 -0.00480 D80 3.12554 0.00002 0.00000 0.00006 0.00006 3.12560 D81 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D82 -0.00233 -0.00000 0.00000 -0.00001 -0.00001 -0.00235 D83 0.00330 -0.00001 0.00000 -0.00002 -0.00002 0.00327 D84 3.13873 -0.00001 0.00000 -0.00004 -0.00004 3.13869 D85 0.00308 -0.00000 0.00000 -0.00001 -0.00001 0.00307 D86 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13944 D87 -3.12744 -0.00001 0.00000 -0.00004 -0.00004 -3.12747 D88 0.00892 -0.00001 0.00000 -0.00003 -0.00003 0.00889 D89 3.14013 -0.00000 0.00000 -0.00001 -0.00001 3.14012 D90 0.00027 -0.00000 0.00000 -0.00001 -0.00001 0.00026 D91 0.00374 -0.00001 0.00000 -0.00002 -0.00002 0.00372 D92 -3.13612 -0.00001 0.00000 -0.00002 -0.00002 -3.13613 D93 3.14155 0.00000 0.00000 0.00002 0.00002 3.14156 D94 0.00194 0.00001 0.00000 0.00002 0.00002 0.00196 D95 -0.00178 0.00001 0.00000 0.00002 0.00002 -0.00177 D96 -3.14139 0.00001 0.00000 0.00002 0.00002 -3.14137 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13543 0.00001 0.00000 0.00002 0.00002 -3.13542 D99 3.13956 -0.00000 0.00000 -0.00001 -0.00001 3.13956 D100 0.00417 0.00000 0.00000 0.00001 0.00001 0.00418 D101 -3.11699 0.00003 0.00000 0.00010 0.00010 -3.11689 D102 0.02282 0.00002 0.00000 0.00007 0.00007 0.02288 D103 -0.00531 -0.00001 0.00000 -0.00003 -0.00003 -0.00533 D104 3.13450 -0.00002 0.00000 -0.00006 -0.00006 3.13444 D105 -0.00116 0.00001 0.00000 0.00004 0.00004 -0.00112 D106 3.11687 -0.00003 0.00000 -0.00009 -0.00009 3.11678 D107 -3.11225 0.00005 0.00000 0.00017 0.00017 -3.11208 D108 0.00578 0.00001 0.00000 0.00003 0.00003 0.00581 D109 -3.14119 -0.00001 0.00000 -0.00002 -0.00002 -3.14121 D110 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00135 D111 0.00220 0.00000 0.00000 0.00001 0.00001 0.00221 D112 -3.13843 0.00001 0.00000 0.00002 0.00002 -3.13841 D113 -3.13815 0.00001 0.00000 0.00005 0.00005 -3.13811 D114 0.00027 0.00000 0.00000 0.00002 0.00002 0.00029 D115 0.00247 0.00001 0.00000 0.00004 0.00004 0.00251 D116 3.14090 0.00000 0.00000 0.00001 0.00001 3.14090 D117 -0.00211 -0.00001 0.00000 -0.00003 -0.00003 -0.00214 D118 3.13466 -0.00002 0.00000 -0.00006 -0.00006 3.13459 D119 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D120 -0.00373 -0.00001 0.00000 -0.00003 -0.00003 -0.00377 D121 3.11628 -0.00004 0.00000 -0.00014 -0.00014 3.11614 D122 -0.00207 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D123 -0.02060 -0.00003 0.00000 -0.00010 -0.00010 -0.02070 D124 -3.13895 0.00001 0.00000 0.00003 0.00003 -3.13892 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.032160 0.000006 NO RMS Displacement 0.003168 0.000004 NO Predicted change in Energy=-9.782361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897840 8.119675 6.742757 2 9 0 -1.902166 10.863068 2.929262 3 9 0 2.409959 9.424581 -0.037319 4 8 0 1.156004 8.359258 4.463749 5 7 0 1.101352 11.257414 4.975519 6 7 0 2.324050 11.011987 5.514841 7 7 0 2.382035 12.864584 4.193441 8 7 0 -0.471478 7.313105 6.518525 9 7 0 3.582098 4.007066 12.048503 10 6 0 3.044889 12.006108 5.012996 11 6 0 1.160763 12.354322 4.192676 12 6 0 -0.011587 10.356449 5.181629 13 6 0 0.015107 9.148616 4.210088 14 6 0 -1.285705 8.303408 4.402687 15 6 0 -1.282575 7.075523 3.492720 16 6 0 -1.428738 7.885167 5.836169 17 6 0 -2.150463 7.399755 8.104637 18 6 0 -0.857314 7.033486 7.812594 19 6 0 2.834941 4.516065 11.337917 20 6 0 0.087232 6.390737 8.727167 21 6 0 -0.210980 6.235758 10.090806 22 6 0 0.682956 5.621770 10.949534 23 6 0 1.910695 5.146888 10.458848 24 6 0 2.222032 5.299375 9.098779 25 6 0 1.318025 5.914146 8.248939 26 6 0 0.127832 9.639028 2.776027 27 6 0 1.230662 9.295043 1.992359 28 6 0 1.333549 9.774325 0.695406 29 6 0 0.374536 10.598114 0.125941 30 6 0 -0.727125 10.952343 0.897424 31 6 0 -0.827771 10.472597 2.193207 32 1 0 4.092404 12.116217 5.258414 33 1 0 0.296412 12.741749 3.669800 34 1 0 0.995451 7.910934 5.313988 35 1 0 -2.138716 8.937778 4.144304 36 1 0 -2.699487 7.273030 9.026546 37 1 0 -1.149110 6.608516 10.489551 38 1 0 0.442829 5.509352 12.001278 39 1 0 3.169574 4.933024 8.718310 40 1 0 1.556563 6.026614 7.196960 41 1 0 2.002335 8.656036 2.402359 42 1 0 0.490604 10.953247 -0.891342 43 1 0 -1.505670 11.598612 0.508686 44 1 0 -0.933238 10.929517 5.060115 45 1 0 0.038219 9.996505 6.211855 46 1 0 -0.408012 6.453482 3.697405 47 1 0 -2.180373 6.474373 3.652265 48 1 0 -1.254119 7.374260 2.441637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802116 0.000000 3 F 8.708900 5.428100 0.000000 4 O 4.656708 4.239825 4.792382 0.000000 5 N 5.381643 3.655653 5.495478 2.943502 0.000000 6 N 6.094373 4.956642 5.775268 3.083196 1.358710 7 N 7.542564 4.894752 5.452865 4.676985 2.198816 8 N 2.566724 5.247086 7.465929 2.822275 4.517989 9 N 9.330278 12.658692 13.296258 9.075021 10.428266 10 C 7.308384 5.488337 5.707285 4.143558 2.083095 11 C 6.395890 3.633399 5.294972 4.004253 1.348919 12 C 3.971239 2.983976 5.828351 2.422270 1.446669 13 C 3.994796 2.873291 4.883845 1.410346 2.492557 14 C 2.847572 3.017095 5.884608 2.443111 3.840876 15 C 3.776516 3.879030 5.622638 2.921907 5.036865 16 C 1.742170 4.188333 7.183540 2.964657 4.302804 17 C 1.712185 6.232231 9.549284 5.010932 5.936936 18 C 2.547176 6.293199 8.832527 4.126244 5.452241 19 C 8.183293 11.551195 12.396376 8.052524 9.430335 20 C 3.979669 7.587830 9.561145 4.816024 6.227989 21 C 4.688048 8.692515 10.936947 6.167793 7.287345 22 C 6.062888 9.923650 11.753929 7.055709 8.223405 23 C 6.765265 10.193493 11.345371 6.843252 8.249876 24 C 6.302224 9.275054 10.026013 5.655334 7.331809 25 C 4.990637 7.947353 9.065183 4.509156 6.269987 26 C 5.215177 2.375426 3.628913 2.354432 2.899082 27 C 6.402523 3.626445 2.350982 2.643678 3.573075 28 C 7.563926 4.079868 1.348282 4.029186 4.535729 29 C 7.786743 3.621074 2.355161 4.943657 4.947863 30 C 6.848645 2.348841 3.612353 4.794678 4.479649 31 C 5.524476 1.359620 4.068966 3.681973 3.475444 32 H 8.187744 6.552115 6.174166 4.834116 3.124735 33 H 6.403897 2.985228 5.404944 4.536021 2.134498 34 H 4.152430 4.774746 5.738331 0.974515 3.365220 35 H 2.827989 2.288891 6.197854 3.360344 4.070586 36 H 2.443736 7.120462 10.624936 6.071558 6.836118 37 H 4.402287 8.707829 11.463516 6.684979 7.555222 38 H 6.754695 10.791791 12.811184 8.089804 9.101382 39 H 7.132396 9.716021 9.869759 5.821928 7.634392 40 H 4.942561 7.318971 8.037988 3.615538 5.701165 41 H 6.567987 4.515943 2.590144 2.248039 3.768300 42 H 8.819872 4.508935 2.598095 5.987364 5.906402 43 H 7.273567 2.560746 4.511838 5.763718 5.183201 44 H 3.819183 2.341746 6.278984 3.365534 2.062579 45 H 3.524883 3.910428 6.708534 2.643085 2.061230 46 H 4.271956 4.718791 5.542251 2.581746 5.195143 47 H 3.573922 4.456543 6.586950 3.916977 5.949638 48 H 4.664450 3.581832 4.875911 3.296642 5.200738 6 7 8 9 10 6 N 0.000000 7 N 2.276308 0.000000 8 N 4.743846 6.660891 0.000000 9 N 9.661280 11.899486 7.611966 0.000000 10 C 1.326550 1.359421 6.054397 10.666378 0.000000 11 C 2.214322 1.323584 5.786852 11.715527 2.084253 12 C 2.448665 3.605092 3.355701 10.019141 3.477335 13 C 3.241257 4.405797 2.989104 10.029940 4.241403 14 C 4.647969 5.856657 2.473952 10.030582 5.730315 15 C 5.708981 6.887206 3.141627 10.309311 6.734155 16 C 4.895270 6.481909 1.307369 8.873626 6.137842 17 C 6.306863 8.105884 2.311331 7.741232 7.600554 18 C 5.588311 7.589029 1.379011 6.841822 6.913170 19 C 8.738777 10.997565 6.479381 1.149894 9.805583 20 C 6.056265 8.229915 2.457849 5.378405 7.353584 21 C 7.083656 9.243591 3.740284 4.815297 8.347561 22 C 7.828379 10.049379 4.881309 3.495715 9.032220 23 C 7.682021 9.951901 5.088555 2.572894 8.831342 24 C 6.744550 9.017779 4.238846 3.495814 7.896264 25 C 5.871572 8.117129 2.855475 4.816603 7.110935 26 C 3.769548 4.182668 4.446952 11.385506 4.372221 27 C 4.068326 4.348799 5.226043 11.602498 4.445845 28 C 5.073446 4.783856 6.574529 12.930972 5.152778 29 C 5.745620 5.070651 7.236861 13.995637 5.744261 30 C 5.534778 4.918056 6.701208 13.825803 5.681236 31 C 4.610658 4.474975 5.368213 12.584788 5.029946 32 H 2.100513 2.149322 6.744388 10.588864 1.081500 33 H 3.241538 2.153860 6.178597 12.541654 3.146342 34 H 3.379652 5.264684 1.990022 8.202720 4.589253 35 H 5.108522 5.988273 3.325083 10.932337 6.085970 36 H 7.179679 8.969184 3.354966 7.697860 8.456268 37 H 7.496741 9.552402 4.089582 5.619804 8.758783 38 H 8.711593 10.900563 5.843806 3.480532 9.890129 39 H 6.923216 9.165386 4.874536 3.481057 7.985826 40 H 5.317189 7.514011 2.495652 5.631948 6.537519 41 H 3.916829 4.589556 4.986585 10.823893 4.373251 42 H 6.663644 5.752021 8.311580 15.008209 6.518749 43 H 6.330282 5.504031 7.453408 14.720201 6.415796 44 H 3.289909 3.935308 3.926654 10.823407 4.121500 45 H 2.596546 4.218216 2.748540 9.082891 3.809964 46 H 5.616690 7.009469 2.949865 9.573232 6.669705 47 H 6.659501 7.870403 3.440820 10.478096 7.730138 48 H 5.956587 6.814257 4.151780 11.270264 6.822563 11 12 13 14 15 11 C 0.000000 12 C 2.518716 0.000000 13 C 3.404318 1.550310 0.000000 14 C 4.737005 2.538721 1.563197 0.000000 15 C 5.858802 3.902857 2.548786 1.528316 0.000000 16 C 5.420326 2.923007 2.514981 1.500085 2.483674 17 C 7.128492 4.675554 4.787037 3.907536 4.704055 18 C 6.744460 4.321957 4.267662 3.663835 4.340958 19 C 10.737580 8.950569 8.956446 8.911852 9.222357 20 C 7.568252 5.320477 5.292929 4.923861 5.453874 21 C 8.608510 6.412477 6.566482 6.146943 6.737080 22 C 9.550429 7.494552 7.635758 7.343571 7.847343 23 C 9.579897 7.660531 7.658595 7.540403 7.902122 24 C 8.658431 6.775479 6.602005 6.586480 6.845792 25 C 7.612744 5.559704 5.335889 5.223183 5.543783 26 C 3.232130 2.514170 1.519784 2.535348 3.012384 27 C 3.769014 3.583463 2.533246 3.622861 3.673379 28 C 4.349383 4.719582 3.805626 4.771584 4.685361 29 C 4.498972 5.076167 4.348620 5.129584 5.146831 30 C 4.048253 4.384233 3.844228 4.428965 4.698279 31 C 3.390137 3.100050 2.555617 3.129997 3.665473 32 H 3.128420 4.466030 5.150727 6.647845 7.577379 33 H 1.081943 2.840801 3.644400 4.768552 5.884784 34 H 4.585670 2.648053 1.926532 2.487605 3.033864 35 H 4.749913 2.759230 2.165118 1.093990 2.150705 36 H 8.005458 5.613882 5.838245 4.943737 5.715757 37 H 8.831786 6.596590 6.873075 6.319908 7.013669 38 H 10.408810 8.379049 8.609868 8.278477 8.821874 39 H 8.921455 7.213975 6.931518 7.059293 7.191573 40 H 7.015858 5.026740 4.587416 4.590233 4.783545 41 H 4.194138 3.830356 2.731226 3.864824 3.804937 42 H 5.315953 6.122854 5.432070 6.180911 6.115628 43 H 4.610069 5.060795 4.692081 5.105878 5.423335 44 H 2.677193 1.092069 2.189409 2.729998 4.175168 45 H 3.300983 1.092431 2.174056 2.809349 4.203609 46 H 6.125868 4.194428 2.775900 2.165640 1.092562 47 H 6.784470 4.702457 3.504694 2.170008 1.092189 48 H 5.805067 4.236141 2.808326 2.170260 1.093082 16 17 18 19 20 16 C 0.000000 17 C 2.429498 0.000000 18 C 2.226688 1.375382 0.000000 19 C 7.732984 6.604848 5.691929 0.000000 20 C 3.590175 2.532378 1.463468 4.228512 0.000000 21 C 4.722861 3.010207 2.498873 3.713524 1.404442 22 C 5.977351 4.391234 3.769055 2.450400 2.425925 23 C 6.326069 5.206796 4.268933 1.423001 2.805511 24 C 5.537063 4.951629 3.760823 2.450096 2.426219 25 C 4.153443 3.776012 2.485039 3.714492 1.403814 26 C 3.855309 6.212814 5.755551 10.338237 6.780053 27 C 4.882113 7.237684 6.584027 10.618464 7.422942 28 C 6.134052 8.524883 7.935139 11.965220 8.804042 29 C 6.574084 8.959058 8.562048 12.990509 9.579440 30 C 5.855854 8.160312 7.949463 12.771761 9.098149 31 C 4.508561 6.792413 6.588313 11.511796 7.758315 32 H 6.979871 8.325826 7.540405 9.813454 7.800947 33 H 5.590679 7.361514 7.146895 11.528488 8.121335 34 H 2.479925 4.236249 3.231979 7.155178 3.845212 35 H 2.115293 4.248517 4.327201 9.799841 5.696043 36 H 3.488269 1.080464 2.219158 6.600998 2.938345 37 H 4.833425 2.704918 2.726141 4.579382 2.163785 38 H 6.867011 5.048029 4.643106 2.673737 3.409265 39 H 6.177893 5.896113 4.631209 2.673607 3.409668 40 H 3.770675 4.056036 2.686931 4.589503 2.152453 41 H 4.915033 7.165190 6.330948 9.883157 6.985872 42 H 7.639135 10.026474 9.640535 14.017418 10.653400 43 H 6.494433 8.703139 8.637581 13.648282 9.859145 44 H 3.180541 4.817673 4.770845 9.733567 5.923610 45 H 2.598240 3.887938 3.484800 8.008332 4.396676 46 H 2.768739 4.832729 4.180079 8.523365 5.054475 47 H 2.706424 4.547620 4.401298 9.383901 5.559106 48 H 3.437203 5.733555 5.396365 10.199680 6.501879 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413005 1.404858 0.000000 24 C 2.789351 2.428577 1.403557 0.000000 25 C 2.415318 2.789625 2.413222 1.384702 0.000000 26 C 8.074839 9.124294 9.076544 7.949557 6.726371 27 C 8.776240 9.696592 9.452569 8.212757 7.112165 28 C 10.157783 11.082153 10.819938 9.561969 8.482752 29 C 10.893645 11.916765 11.783235 10.583086 9.424056 30 C 10.345571 11.465089 11.492704 10.388253 9.143897 31 C 8.983501 10.123541 10.207017 9.151527 7.877551 32 H 8.743621 9.283912 8.965262 8.044627 7.423349 33 H 9.155036 10.190096 10.314020 9.411204 8.284225 34 H 5.203813 6.090756 5.911616 4.759137 3.564429 35 H 6.810137 8.078918 8.404882 7.536639 6.159500 36 H 2.898491 4.226756 5.275011 5.303006 4.311802 37 H 1.085373 2.131131 3.391121 3.874622 3.404298 38 H 2.145935 1.084650 2.159885 3.410888 3.874258 39 H 3.874145 3.411158 2.158700 1.084807 2.147358 40 H 3.397394 3.874132 3.396946 2.142111 1.084532 41 H 8.358751 9.165246 8.788034 7.493830 6.493746 42 H 11.973073 12.987224 12.827988 11.608903 10.470048 43 H 11.056827 12.228002 12.341070 11.285648 10.009891 44 H 6.918155 8.091324 8.406728 7.613477 6.355370 45 H 5.408472 6.480710 6.712816 5.930126 4.738488 46 H 6.400141 7.380741 7.266409 6.117511 4.897607 47 H 6.737229 7.885159 8.051622 7.101148 5.803624 48 H 7.803467 8.899876 8.902410 7.791425 6.517101 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408535 1.386501 0.000000 29 C 2.829075 2.431968 1.386588 0.000000 30 C 2.446405 2.788989 2.382208 1.390798 0.000000 31 C 1.395598 2.379942 2.720717 2.394762 1.385403 32 H 5.293066 5.178388 5.823812 6.516860 6.603083 33 H 3.233285 3.945430 4.327618 4.142488 3.454804 34 H 3.190661 3.606147 4.991776 5.875569 5.632360 35 H 2.738827 4.013877 4.965011 5.021991 4.073486 36 H 7.256767 8.307490 9.588000 9.986319 9.138391 37 H 8.385287 9.224045 10.588259 11.209050 10.538302 38 H 10.112305 10.729892 12.116357 12.919899 12.421374 39 H 8.167582 8.247727 9.548621 10.664628 10.610501 40 H 5.885189 6.154405 7.507681 8.502653 8.316381 41 H 2.149339 1.082547 2.147447 3.406387 3.871409 42 H 3.912591 3.407794 2.148996 1.083723 2.163919 43 H 3.413083 3.872368 3.379949 2.163946 1.083934 44 H 2.829892 4.094520 5.052077 5.115288 4.167854 45 H 3.455537 4.440508 5.670842 6.124818 5.453674 46 H 3.359132 3.696877 4.803439 5.526817 5.308623 47 H 4.013807 4.727222 5.655117 5.997313 5.454658 48 H 2.674094 3.172600 3.937723 4.290478 3.932555 31 32 33 34 35 31 C 0.000000 32 H 6.025372 0.000000 33 H 2.931410 4.162276 0.000000 34 H 4.430071 5.222893 5.150610 0.000000 35 H 2.807316 7.083119 4.541498 3.499368 0.000000 36 H 7.774000 9.153418 8.220525 5.276606 5.188655 37 H 9.157713 9.228924 9.285208 5.751686 6.831321 38 H 11.065554 10.121081 11.033700 7.126909 8.952683 39 H 9.446831 8.026254 9.732354 5.018383 8.070783 40 H 7.105586 6.875443 7.689075 2.722332 5.607911 41 H 3.369442 4.949575 4.605391 3.169633 4.501339 42 H 3.388743 7.221147 4.903107 6.929405 6.027700 43 H 2.136602 7.359774 3.814040 6.553282 4.549560 44 H 2.905006 5.167655 2.594071 3.591119 2.501782 45 H 4.138373 4.673183 3.750343 2.464156 3.183508 46 H 4.311855 7.399802 6.327660 2.589829 3.060520 47 H 4.465890 8.588239 6.739049 3.861462 2.512409 48 H 3.137384 7.681516 5.720356 3.687680 2.475111 36 37 38 39 40 36 H 0.000000 37 H 2.232853 0.000000 38 H 4.672658 2.455147 0.000000 39 H 6.325860 4.959395 4.306411 0.000000 40 H 4.797384 4.301213 4.958774 2.472297 0.000000 41 H 8.240127 8.917770 10.221200 7.423915 5.486417 42 H 11.049216 12.291870 13.994925 11.651840 9.530404 43 H 9.627554 11.164491 13.151251 11.562262 9.228079 44 H 5.676452 6.942364 8.913557 8.134703 5.899463 45 H 4.778581 5.584524 7.335917 6.459608 4.363007 46 H 5.858521 6.834217 8.400573 6.349836 4.035921 47 H 5.458043 6.915923 8.804458 7.527450 5.170110 48 H 6.742430 8.084944 9.886569 8.057625 5.685875 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954881 2.522238 0.000000 44 H 4.566177 6.119455 4.635825 0.000000 45 H 4.490753 7.181602 6.121803 1.772215 0.000000 46 H 3.512572 6.489375 6.151840 4.708262 4.367447 47 H 4.880263 6.916559 6.049391 4.835876 4.886621 48 H 3.499855 5.192490 4.652389 4.427103 4.770833 46 47 48 46 H 0.000000 47 H 1.773059 0.000000 48 H 1.772196 1.770131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395639 0.0704266 0.0647276 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0836172998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000786 0.000231 -0.000294 Rot= 1.000000 0.000001 0.000013 0.000022 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3142 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2599 2481. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900585 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016566 -0.000014139 -0.000069247 2 9 0.000023343 0.000043137 0.000018140 3 9 0.000004073 0.000006225 0.000000705 4 8 -0.000056512 -0.000047023 0.000099017 5 7 -0.000235573 0.000380104 0.000409261 6 7 0.000046666 -0.000084509 -0.000144569 7 7 0.000012985 -0.000020085 -0.000034299 8 7 0.000005470 0.000049288 0.000034809 9 7 0.030611105 -0.020902343 0.029098196 10 6 0.000030847 -0.000069808 -0.000097728 11 6 -0.000023615 0.000067310 0.000097717 12 6 0.000007701 -0.000137234 -0.000254578 13 6 0.000062532 0.000108959 0.000001651 14 6 -0.000014271 -0.000140339 -0.000139733 15 6 -0.000031838 0.000037293 -0.000039865 16 6 0.000009595 0.000062923 -0.000001421 17 6 0.000049061 -0.000030636 -0.000002232 18 6 -0.000081225 0.000013476 -0.000012935 19 6 -0.029757244 0.020373973 -0.028300767 20 6 0.000140677 -0.000069896 0.000116357 21 6 -0.000087492 0.000098442 -0.000228493 22 6 0.000597126 -0.000234948 -0.000199440 23 6 -0.001032984 0.000658121 -0.000991591 24 6 -0.000118851 -0.000083321 0.000663806 25 6 -0.000216297 0.000123366 -0.000069069 26 6 0.000038755 -0.000174842 -0.000051768 27 6 -0.000048777 -0.000077201 -0.000031225 28 6 0.000006150 0.000016328 0.000007151 29 6 0.000002632 0.000004715 0.000001368 30 6 -0.000000406 0.000005308 0.000002469 31 6 0.000046733 0.000068514 0.000023424 32 1 -0.000000484 0.000002669 0.000000119 33 1 0.000026990 -0.000066283 -0.000092555 34 1 0.000018359 0.000041057 0.000039807 35 1 0.000008122 0.000057271 0.000092674 36 1 0.000010255 0.000009743 0.000002208 37 1 -0.000030059 -0.000007197 -0.000022195 38 1 0.000001272 -0.000004105 0.000024179 39 1 0.000020636 -0.000014387 -0.000006197 40 1 -0.000023716 0.000000583 -0.000017189 41 1 0.000001878 0.000004211 0.000000939 42 1 -0.000006831 -0.000007578 -0.000003392 43 1 0.000000056 0.000003189 0.000001771 44 1 -0.000060215 -0.000086107 0.000068279 45 1 0.000071969 0.000035845 0.000009445 46 1 -0.000009887 -0.000010187 0.000016497 47 1 -0.000014024 0.000013480 -0.000017113 48 1 0.000011878 -0.000003365 -0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.030611105 RMS 0.005481327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122829 RMS 0.002924194 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315460 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29222 -0.00004 0.00000 -0.00004 -0.00004 3.29218 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56931 0.00000 0.00000 0.00000 0.00000 2.56931 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84157 0.00001 0.00000 0.00001 0.00001 1.84158 R7 2.56759 0.00000 0.00000 0.00000 0.00000 2.56759 R8 2.54909 0.00000 0.00000 0.00000 0.00000 2.54909 R9 2.73381 0.00000 0.00000 0.00000 0.00000 2.73381 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56893 -0.00000 0.00000 -0.00000 -0.00000 2.56893 R12 2.50121 0.00000 0.00000 0.00000 0.00000 2.50122 R13 2.47057 0.00004 0.00000 0.00004 0.00004 2.47061 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R18 2.92966 -0.00000 0.00000 -0.00000 -0.00000 2.92966 R19 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95401 -0.00000 0.00000 -0.00001 -0.00001 2.95401 R22 2.87198 0.00000 0.00000 0.00000 0.00000 2.87198 R23 2.88810 -0.00000 0.00000 -0.00000 -0.00000 2.88810 R24 2.83475 0.00000 0.00000 0.00000 0.00000 2.83475 R25 2.06734 0.00000 0.00000 0.00001 0.00001 2.06735 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76555 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63730 0.00000 0.00000 0.00000 0.00000 2.63730 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85577 -0.00001 0.00000 -0.00001 -0.00001 1.85576 A3 1.91518 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24337 -0.00001 0.00000 -0.00001 -0.00001 2.24336 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95373 0.00004 0.00000 0.00004 0.00004 1.95377 A9 2.02235 -0.00000 0.00000 -0.00000 -0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14693 -0.00000 0.00000 -0.00000 -0.00000 2.14693 A12 1.93242 0.00000 0.00000 0.00000 0.00000 1.93243 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96349 0.00001 0.00000 0.00001 0.00001 1.96350 A16 1.88241 -0.00001 0.00000 -0.00001 -0.00001 1.88240 A17 1.88019 0.00002 0.00000 0.00002 0.00002 1.88021 A18 1.93225 0.00001 0.00000 0.00001 0.00001 1.93226 A19 1.91081 -0.00001 0.00000 -0.00001 -0.00001 1.91080 A20 1.89264 -0.00001 0.00000 -0.00001 -0.00001 1.89262 A21 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A22 1.92664 -0.00000 0.00000 -0.00001 -0.00001 1.92664 A23 1.86535 -0.00000 0.00000 -0.00000 -0.00000 1.86535 A24 1.90679 -0.00002 0.00000 -0.00002 -0.00002 1.90677 A25 1.91899 0.00003 0.00000 0.00003 0.00003 1.91902 A26 1.93099 -0.00001 0.00000 -0.00001 -0.00001 1.93098 A27 1.93836 0.00001 0.00000 0.00001 0.00001 1.93837 A28 1.92606 -0.00001 0.00000 -0.00002 -0.00002 1.92604 A29 1.88201 -0.00001 0.00000 -0.00001 -0.00001 1.88200 A30 1.92321 0.00002 0.00000 0.00002 0.00002 1.92322 A31 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A32 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A33 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93158 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89115 0.00000 0.00000 0.00000 0.00000 1.89116 A38 1.88840 -0.00001 0.00000 -0.00001 -0.00001 1.88839 A39 1.98749 -0.00001 0.00000 -0.00002 -0.00002 1.98747 A40 2.14141 0.00002 0.00000 0.00002 0.00002 2.14143 A41 2.15429 -0.00000 0.00000 -0.00000 -0.00000 2.15428 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10156 -0.00001 0.00000 -0.00001 -0.00001 2.10155 A44 2.24939 -0.00002 0.00000 -0.00002 -0.00002 2.24937 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20321 0.00004 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09680 0.00005 0.00000 0.00006 0.00006 2.09686 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09710 -0.00002 0.00000 -0.00002 -0.00002 2.09708 A53 2.07480 0.00004 0.00000 0.00004 0.00004 2.07485 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08931 -0.00007 0.00000 -0.00007 -0.00007 2.08924 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09077 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10459 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13649 0.00001 0.00000 0.00001 0.00001 2.13650 A68 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 A69 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A71 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A72 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A79 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05364 A83 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 A84 3.14151 0.00003 0.00000 0.00004 0.00004 3.14155 A85 3.14069 0.00008 0.00000 0.00009 0.00009 3.14078 D1 -0.00012 -0.00001 0.00000 -0.00001 -0.00001 -0.00013 D2 3.14009 -0.00003 0.00000 -0.00004 -0.00004 3.14006 D3 0.00477 -0.00000 0.00000 -0.00000 -0.00000 0.00477 D4 -3.12014 -0.00000 0.00000 -0.00000 -0.00000 -3.12014 D5 1.24870 -0.00005 0.00000 -0.00006 -0.00006 1.24864 D6 -0.85356 -0.00003 0.00000 -0.00003 -0.00003 -0.85359 D7 -2.95453 -0.00002 0.00000 -0.00002 -0.00002 -2.95455 D8 0.00673 -0.00001 0.00000 -0.00001 -0.00001 0.00672 D9 3.06960 -0.00015 0.00000 -0.00015 -0.00015 3.06945 D10 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00840 D11 -3.12913 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0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D86 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D87 -3.12747 -0.00001 0.00000 -0.00001 -0.00001 -3.12749 D88 0.00889 -0.00001 0.00000 -0.00001 -0.00001 0.00889 D89 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D90 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D91 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D92 -3.13613 -0.00001 0.00000 -0.00001 -0.00001 -3.13614 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D94 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D95 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00176 D96 -3.14137 0.00001 0.00000 0.00001 0.00001 -3.14136 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13542 0.00001 0.00000 0.00001 0.00001 -3.13541 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11689 0.00003 0.00000 0.00003 0.00003 -3.11686 D102 0.02288 0.00002 0.00000 0.00002 0.00002 0.02290 D103 -0.00533 -0.00001 0.00000 -0.00001 -0.00001 -0.00534 D104 3.13444 -0.00002 0.00000 -0.00002 -0.00002 3.13442 D105 -0.00112 0.00001 0.00000 0.00001 0.00001 -0.00111 D106 3.11678 -0.00003 0.00000 -0.00003 -0.00003 3.11675 D107 -3.11208 0.00004 0.00000 0.00005 0.00005 -3.11204 D108 0.00581 0.00001 0.00000 0.00001 0.00001 0.00583 D109 -3.14121 -0.00001 0.00000 -0.00001 -0.00001 -3.14122 D110 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D111 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D112 -3.13841 0.00001 0.00000 0.00001 0.00001 -3.13840 D113 -3.13811 0.00001 0.00000 0.00001 0.00001 -3.13809 D114 0.00029 0.00000 0.00000 0.00001 0.00001 0.00029 D115 0.00251 0.00001 0.00000 0.00001 0.00001 0.00252 D116 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D117 -0.00214 -0.00001 0.00000 -0.00001 -0.00001 -0.00215 D118 3.13459 -0.00002 0.00000 -0.00002 -0.00002 3.13457 D119 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D120 -0.00377 -0.00001 0.00000 -0.00001 -0.00001 -0.00378 D121 3.11614 -0.00004 0.00000 -0.00004 -0.00004 3.11610 D122 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D123 -0.02070 -0.00003 0.00000 -0.00003 -0.00003 -0.02073 D124 -3.13892 0.00001 0.00000 0.00001 0.00001 -3.13891 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031536 0.000006 NO RMS Displacement 0.003155 0.000004 NO Predicted change in Energy=-1.783705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898408 8.120172 6.742153 2 9 0 -1.902050 10.863683 2.928674 3 9 0 2.410139 9.424393 -0.037428 4 8 0 1.155627 8.359515 4.463577 5 7 0 1.100999 11.257774 4.975184 6 7 0 2.323713 11.012298 5.514451 7 7 0 2.381749 12.864824 4.192952 8 7 0 -0.472076 7.313495 6.518155 9 7 0 3.598786 3.994915 12.065069 10 6 0 3.044593 12.006343 5.012510 11 6 0 1.160440 12.354642 4.192284 12 6 0 -0.011939 10.356796 5.181252 13 6 0 0.014815 9.148939 4.209745 14 6 0 -1.286071 8.303821 4.402219 15 6 0 -1.282951 7.075937 3.492255 16 6 0 -1.429258 7.885614 5.835697 17 6 0 -2.151154 7.400179 8.104109 18 6 0 -0.858008 7.033848 7.812197 19 6 0 2.834496 4.515766 11.338171 20 6 0 0.086494 6.391000 8.726860 21 6 0 -0.211714 6.235946 10.090387 22 6 0 0.682310 5.621813 10.949141 23 6 0 1.909844 5.146980 10.458646 24 6 0 2.221166 5.299501 9.098857 25 6 0 1.317230 5.914382 8.248812 26 6 0 0.127743 9.639267 2.775671 27 6 0 1.230601 9.295090 1.992127 28 6 0 1.333701 9.774320 0.695171 29 6 0 0.374875 10.598240 0.125580 30 6 0 -0.726808 10.952669 0.896940 31 6 0 -0.827665 10.472977 2.192728 32 1 0 4.092129 12.116396 5.257864 33 1 0 0.296112 12.742038 3.669351 34 1 0 0.994944 7.911261 5.313837 35 1 0 -2.139008 8.938262 4.143756 36 1 0 -2.700262 7.273466 9.025966 37 1 0 -1.149856 6.608699 10.489135 38 1 0 0.442138 5.509342 12.000883 39 1 0 3.168736 4.933110 8.718458 40 1 0 1.555886 6.026852 7.196854 41 1 0 2.002136 8.655982 2.402228 42 1 0 0.491106 10.953325 -0.891701 43 1 0 -1.505204 11.599061 0.508107 44 1 0 -0.933585 10.929859 5.059679 45 1 0 0.037794 9.996867 6.211486 46 1 0 -0.408460 6.453823 3.697030 47 1 0 -2.180818 6.474865 3.651709 48 1 0 -1.254367 7.374665 2.441171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802313 0.000000 3 F 8.708868 5.428101 0.000000 4 O 4.656651 4.239832 4.792370 0.000000 5 N 5.381634 3.655382 5.495582 2.943575 0.000000 6 N 6.094440 4.956350 5.775142 3.083183 1.358712 7 N 7.542560 4.894272 5.452842 4.677010 2.198821 8 N 2.566708 5.247193 7.465837 2.822209 4.518038 9 N 9.357602 12.685144 13.317753 9.099530 10.452489 10 C 7.308437 5.487925 5.707089 4.143534 2.083100 11 C 6.395844 3.632976 5.295146 4.004331 1.348920 12 C 3.971222 2.983883 5.828418 2.422272 1.446671 13 C 3.994787 2.873302 4.883844 1.410345 2.492565 14 C 2.847570 3.017227 5.884565 2.443104 3.840863 15 C 3.776502 3.879166 5.622528 2.921935 5.036871 16 C 1.742149 4.188462 7.183481 2.964612 4.302807 17 C 1.712222 6.232419 9.549213 5.010848 5.936978 18 C 2.547219 6.293366 8.832445 4.126181 5.452330 19 C 8.184211 11.552080 12.396731 8.053139 9.431187 20 C 3.979791 7.588027 9.561043 4.815981 6.228144 21 C 4.688209 8.692717 10.936770 6.167671 7.287474 22 C 6.063175 9.923911 11.753710 7.055606 8.223595 23 C 6.765462 10.193709 11.345225 6.843250 8.250115 24 C 6.302402 9.275353 10.026073 5.655517 7.332153 25 C 4.990705 7.947529 9.065120 4.509190 6.270186 26 C 5.215191 2.375429 3.628915 2.354429 2.899078 27 C 6.402492 3.626445 2.350983 2.643669 3.573172 28 C 7.563924 4.079869 1.348283 4.029176 4.535780 29 C 7.786800 3.621075 2.355161 4.943650 4.947818 30 C 6.848752 2.348841 3.612354 4.794675 4.479514 31 C 5.524577 1.359622 4.068967 3.681973 3.475301 32 H 8.187829 6.551687 6.173823 4.834056 3.124740 33 H 6.403805 2.984751 5.405191 4.536086 2.134498 34 H 4.152339 4.774764 5.738326 0.974522 3.365277 35 H 2.828008 2.289065 6.197851 3.360335 4.070510 36 H 2.443762 7.120658 10.624867 6.071472 6.836163 37 H 4.402483 8.708114 11.463429 6.684905 7.555389 38 H 6.754992 10.792088 12.810995 8.089718 9.101594 39 H 7.132558 9.716283 9.869784 5.822102 7.634724 40 H 4.942618 7.319126 8.037902 3.615567 5.701341 41 H 6.567905 4.515945 2.590144 2.248028 3.768484 42 H 8.819937 4.508935 2.598095 5.987357 5.906353 43 H 7.273721 2.560744 4.511839 5.763716 5.183006 44 H 3.819109 2.341684 6.279125 3.365533 2.062571 45 H 3.524894 3.910400 6.708552 2.643040 2.061246 46 H 4.271924 4.718903 5.542108 2.581787 5.195199 47 H 3.573908 4.456705 6.586830 3.917002 5.949633 48 H 4.664451 3.581954 4.875801 3.296684 5.200722 6 7 8 9 10 6 N 0.000000 7 N 2.276308 0.000000 8 N 4.743944 6.660942 0.000000 9 N 9.684011 11.921690 7.638923 0.000000 10 C 1.326551 1.359421 6.054482 10.687783 0.000000 11 C 2.214321 1.323586 5.786877 11.739306 2.084253 12 C 2.448668 3.605091 3.355700 10.044790 3.477336 13 C 3.241199 4.405730 2.989093 10.055591 4.241313 14 C 4.647951 5.856572 2.473969 10.057225 5.730250 15 C 5.708962 6.887105 3.141660 10.335241 6.734072 16 C 4.895318 6.481891 1.307389 8.900777 6.137865 17 C 6.306994 8.105967 2.311291 7.768322 7.600692 18 C 5.588475 7.589152 1.379017 6.869137 6.913338 19 C 8.739653 10.998450 6.480220 1.176353 9.806471 20 C 6.056494 8.230122 2.457920 5.405651 7.353831 21 C 7.083864 9.243799 3.740286 4.841642 8.347806 22 C 7.828626 10.049646 4.881396 3.521069 9.032508 23 C 7.682338 9.952222 5.088693 2.600072 8.831700 24 C 6.744963 9.018192 4.239073 3.521108 7.896708 25 C 5.871839 8.117379 2.855574 4.842899 7.111219 26 C 3.769405 4.182517 4.446930 11.410511 4.372015 27 C 4.068226 4.348767 5.225969 11.626019 4.445691 28 C 5.073280 4.783732 6.574468 12.954023 5.152522 29 C 5.745376 5.070351 7.236843 14.019590 5.743886 30 C 5.534496 4.917638 6.701234 13.850928 5.680810 31 C 4.610411 4.474614 5.368249 12.610388 5.029588 32 H 2.100515 2.149321 6.744492 10.608482 1.081500 33 H 3.241537 2.153861 6.178583 12.566141 3.146342 34 H 3.379690 5.264732 1.989938 8.227812 4.589287 35 H 5.108455 5.988117 3.325102 10.959296 6.085850 36 H 7.179828 8.969289 3.354927 7.724186 8.456436 37 H 7.496989 9.552656 4.089597 5.644912 8.759074 38 H 8.711869 10.900871 5.843891 3.501719 9.890458 39 H 6.923601 9.165786 4.874738 3.502137 7.986244 40 H 5.317397 7.514209 2.495738 5.657007 6.537731 41 H 3.916831 4.589678 4.986467 10.846443 4.373237 42 H 6.663385 5.751701 8.311561 15.031801 6.518347 43 H 6.329958 5.503512 7.453463 14.745749 6.415307 44 H 3.289925 3.935320 3.926606 10.849485 4.121522 45 H 2.596610 4.218267 2.748545 9.108706 3.810036 46 H 5.616714 7.009432 2.949886 9.598351 6.669673 47 H 6.659498 7.870295 3.440874 10.504218 7.730068 48 H 5.956515 6.814097 4.151809 11.295805 6.822410 11 12 13 14 15 11 C 0.000000 12 C 2.518713 0.000000 13 C 3.404305 1.550310 0.000000 14 C 4.736944 2.538703 1.563194 0.000000 15 C 5.858748 3.902848 2.548790 1.528315 0.000000 16 C 5.420291 2.922984 2.514967 1.500087 2.483688 17 C 7.128516 4.675567 4.787030 3.907548 4.704053 18 C 6.744535 4.322001 4.267679 3.663880 4.340996 19 C 10.738442 8.951395 8.957195 8.912680 9.223137 20 C 7.568405 5.320580 5.292985 4.923955 5.453954 21 C 8.608651 6.412561 6.566490 6.147000 6.737098 22 C 9.550639 7.494705 7.635812 7.343697 7.847413 23 C 9.580151 7.660700 7.658692 7.540546 7.902242 24 C 8.658788 6.775738 6.602239 6.586733 6.846061 25 C 7.612946 5.559826 5.335982 5.223301 5.543915 26 C 3.232107 2.514195 1.519784 2.535338 3.012343 27 C 3.769147 3.583524 2.533244 3.622816 3.673278 28 C 4.349469 4.719634 3.805626 4.771558 4.685276 29 C 4.498905 5.076193 4.348623 5.129594 5.146796 30 C 4.048028 4.384225 3.844233 4.429012 4.698298 31 C 3.389904 3.100029 2.555623 3.130052 3.665506 32 H 3.128422 4.466032 5.150616 6.647774 7.577275 33 H 1.081942 2.840795 3.644382 4.768455 5.884684 34 H 4.585729 2.648025 1.926530 2.487605 3.033931 35 H 4.749775 2.759177 2.165108 1.093993 2.150708 36 H 8.005489 5.613897 5.838238 4.943744 5.715746 37 H 8.831968 6.596720 6.873137 6.320011 7.013726 38 H 10.409049 8.379223 8.609942 8.278618 8.821957 39 H 8.921807 7.214215 6.931732 7.059527 7.191831 40 H 7.016035 5.026842 4.587498 4.590348 4.783684 41 H 4.194381 3.830436 2.731221 3.864749 3.804800 42 H 5.315882 6.122880 5.432073 6.180923 6.115593 43 H 4.609742 5.060765 4.692087 5.105950 5.423392 44 H 2.677186 1.092068 2.189412 2.729940 4.175116 45 H 3.301002 1.092431 2.174046 2.809355 4.203621 46 H 6.125878 4.194442 2.775912 2.165637 1.092562 47 H 6.784395 4.702439 3.504695 2.170005 1.092189 48 H 5.804985 4.236127 2.808331 2.170264 1.093084 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226742 1.375368 0.000000 19 C 7.733866 6.605732 5.692786 0.000000 20 C 3.590291 2.532454 1.463538 4.229298 0.000000 21 C 4.722944 3.010343 2.498899 3.714213 1.404342 22 C 5.977526 4.391504 3.769197 2.450834 2.425939 23 C 6.326245 5.206962 4.269071 1.423719 2.805580 24 C 5.537308 4.951722 3.760952 2.450498 2.426227 25 C 4.153561 3.776005 2.485054 3.715153 1.403711 26 C 3.855296 6.212821 5.755563 10.338916 6.780087 27 C 4.882059 7.237629 6.583974 10.618990 7.422893 28 C 6.134016 8.524853 7.935100 11.965709 8.803999 29 C 6.574091 8.959093 8.562065 12.991090 9.579459 30 C 5.855902 8.160407 7.949537 12.772467 9.098237 31 C 4.508613 6.792507 6.588396 11.512554 7.758421 32 H 6.979909 8.326007 7.540608 9.814344 7.801231 33 H 5.590601 7.361498 7.146929 11.529343 8.121454 34 H 2.479869 4.236125 3.231885 7.155832 3.845153 35 H 2.115297 4.248558 4.327264 9.800705 5.696160 36 H 3.488265 1.080461 2.219134 6.601875 2.938404 37 H 4.833534 2.705066 2.726156 4.579988 2.163693 38 H 6.867191 5.048294 4.643231 2.673903 3.409257 39 H 6.178117 5.896192 4.631314 2.673721 3.409652 40 H 3.770786 4.056018 2.686926 4.590069 2.152356 41 H 4.914941 7.165076 6.330837 9.883586 6.985756 42 H 7.639145 10.026514 9.640552 14.017967 10.653414 43 H 6.494511 8.703282 8.637694 13.649042 9.859274 44 H 3.180459 4.817641 4.770845 9.734397 5.923682 45 H 2.598240 3.887969 3.484855 8.009176 4.396789 46 H 2.768745 4.832692 4.180086 8.524075 5.054514 47 H 2.706448 4.547632 4.401357 9.384729 5.559217 48 H 3.437218 5.733563 5.396404 10.200427 6.501952 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412979 1.404597 0.000000 24 C 2.789079 2.428068 1.403286 0.000000 25 C 2.415051 2.789354 2.413185 1.384830 0.000000 26 C 8.074831 9.124313 9.076598 7.949759 6.726434 27 C 8.776130 9.696478 9.452519 8.212889 7.112158 28 C 10.157681 11.082036 10.819873 9.562087 8.482740 29 C 10.893626 11.916745 11.783234 10.583247 9.424089 30 C 10.345640 11.465181 11.492788 10.388469 9.143984 31 C 8.983588 10.123665 10.207135 9.151767 7.877659 32 H 8.743915 9.284240 8.965671 8.045109 7.423666 33 H 9.155154 10.190295 10.314241 9.411521 8.284385 34 H 5.203666 6.090646 5.911628 4.759336 3.564473 35 H 6.810242 8.079105 8.405050 7.536891 6.159620 36 H 2.898674 4.227098 5.275187 5.303047 4.311765 37 H 1.085383 2.131286 3.391064 3.874359 3.404061 38 H 2.146036 1.084663 2.159621 3.410386 3.874001 39 H 3.873888 3.410656 2.158426 1.084820 2.147449 40 H 3.397155 3.873868 3.396874 2.142254 1.084538 41 H 8.358558 9.165034 8.787917 7.493916 6.493690 42 H 11.973048 12.987191 12.827971 11.609051 10.470072 43 H 11.056953 12.228160 12.341196 11.285888 10.010006 44 H 6.918233 8.091491 8.406880 7.613694 6.355450 45 H 5.408572 6.480885 6.712998 5.930368 4.738601 46 H 6.400093 7.380727 7.266486 6.117771 4.897726 47 H 6.737287 7.885285 8.051782 7.101434 5.803777 48 H 7.803481 8.899931 8.902512 7.791688 6.517225 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408538 1.386501 0.000000 29 C 2.829079 2.431967 1.386588 0.000000 30 C 2.446408 2.788988 2.382208 1.390799 0.000000 31 C 1.395600 2.379940 2.720716 2.394763 1.385403 32 H 5.292808 5.178142 5.823437 6.516373 6.602581 33 H 3.233296 3.945606 4.327781 4.142510 3.454630 34 H 3.190663 3.606144 4.991775 5.875572 5.632368 35 H 2.738836 4.013863 4.965021 5.022039 4.073568 36 H 7.256777 8.307439 9.587975 9.986364 9.138497 37 H 8.385352 9.224013 10.588245 11.209126 10.538465 38 H 10.112352 10.729807 12.116272 12.919916 12.421506 39 H 8.167758 8.247834 9.548706 10.664750 10.610678 40 H 5.885235 6.154378 7.507646 8.502663 8.316446 41 H 2.149339 1.082547 2.147447 3.406387 3.871408 42 H 3.912595 3.407794 2.148996 1.083723 2.163920 43 H 3.413085 3.872367 3.379949 2.163947 1.083934 44 H 2.829971 4.094636 5.052206 5.115405 4.167934 45 H 3.455546 4.440526 5.670858 6.124829 5.453676 46 H 3.359087 3.696757 4.803330 5.526758 5.308621 47 H 4.013768 4.727120 5.655030 5.997281 5.454689 48 H 2.674049 3.172497 3.937632 4.290434 3.932566 31 32 33 34 35 31 C 0.000000 32 H 6.024970 0.000000 33 H 2.931199 4.162277 0.000000 34 H 4.430081 5.222916 5.150642 0.000000 35 H 2.807398 7.082997 4.541319 3.499354 0.000000 36 H 7.774101 9.153641 8.220515 5.276479 5.188692 37 H 9.157883 9.229265 9.285372 5.751568 6.831480 38 H 11.065712 10.121458 11.033932 7.126808 8.952891 39 H 9.447036 8.026703 9.732667 5.018585 8.071015 40 H 7.105675 6.875664 7.689215 2.722389 5.608026 41 H 3.369441 4.949464 4.605646 3.169623 4.501297 42 H 3.388745 7.220613 4.903133 6.929409 6.027753 43 H 2.136603 7.359209 3.813738 6.553293 4.549670 44 H 2.905059 5.167684 2.594063 3.591066 2.501682 45 H 4.138372 4.673268 3.750353 2.464075 3.183492 46 H 4.311874 7.399746 6.327625 2.589929 3.060522 47 H 4.465932 8.588159 6.738914 3.861524 2.512407 48 H 3.137409 7.681327 5.720236 3.687756 2.475120 36 37 38 39 40 36 H 0.000000 37 H 2.233055 0.000000 38 H 4.673002 2.455283 0.000000 39 H 6.325896 4.959146 4.305891 0.000000 40 H 4.797342 4.301011 4.958523 2.472415 0.000000 41 H 8.240012 8.917650 10.221014 7.423981 5.486337 42 H 11.049267 12.291947 13.994930 11.651946 9.530404 43 H 9.627713 11.164717 13.151453 11.562460 9.228169 44 H 5.676424 6.942491 8.913750 8.134906 5.899530 45 H 4.778615 5.584664 7.336109 6.459825 4.363092 46 H 5.858475 6.834204 8.400568 6.350090 4.036053 47 H 5.458042 6.916009 8.804592 7.527727 5.170273 48 H 6.742431 8.085007 9.886640 8.057876 5.686004 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954880 2.522239 0.000000 44 H 4.566292 6.119577 4.635880 0.000000 45 H 4.490775 7.181614 6.121798 1.772206 0.000000 46 H 3.512406 6.489313 6.151873 4.708233 4.367470 47 H 4.880121 6.916528 6.049469 4.835798 4.886635 48 H 3.499729 5.192448 4.652437 4.427063 4.770839 46 47 48 46 H 0.000000 47 H 1.773062 0.000000 48 H 1.772199 1.770129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394125 0.0703748 0.0646752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2042757995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000454 -0.000255 0.000355 Rot= 1.000000 0.000001 -0.000016 -0.000013 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1107 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1154. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975231 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015405 -0.000045824 0.000008354 2 9 0.000022583 0.000038322 0.000018678 3 9 0.000001289 0.000006709 0.000002823 4 8 -0.000063625 -0.000052985 0.000109422 5 7 -0.000233735 0.000376512 0.000408508 6 7 0.000049016 -0.000086587 -0.000144859 7 7 0.000007381 -0.000022223 -0.000033955 8 7 0.000016950 0.000041211 0.000010422 9 7 -0.010093450 0.006836066 -0.009588643 10 6 0.000027941 -0.000070217 -0.000094001 11 6 -0.000019994 0.000066679 0.000090002 12 6 0.000009046 -0.000130879 -0.000253591 13 6 0.000070712 0.000112246 0.000002106 14 6 -0.000015841 -0.000130994 -0.000142931 15 6 -0.000034416 0.000027654 -0.000035235 16 6 0.000076533 0.000027501 0.000021895 17 6 -0.000018414 -0.000001679 -0.000002820 18 6 0.000020658 -0.000022251 -0.000000613 19 6 0.009840731 -0.006614664 0.009334388 20 6 -0.000035017 0.000040049 -0.000036049 21 6 0.000032950 -0.000030213 0.000075414 22 6 -0.000192020 0.000082350 0.000066650 23 6 0.000319612 -0.000265018 0.000315344 24 6 0.000043896 0.000034399 -0.000217548 25 6 0.000077290 -0.000031937 0.000024264 26 6 0.000037638 -0.000170825 -0.000053673 27 6 -0.000047893 -0.000078818 -0.000029534 28 6 0.000008644 0.000014927 0.000005759 29 6 0.000001253 0.000005077 0.000002298 30 6 0.000000589 0.000004557 0.000002110 31 6 0.000046667 0.000070077 0.000024210 32 1 -0.000001020 0.000002694 0.000000676 33 1 0.000025832 -0.000063429 -0.000088988 34 1 0.000029991 0.000048064 0.000024744 35 1 0.000007644 0.000056149 0.000093856 36 1 0.000003359 0.000012643 0.000006067 37 1 -0.000001458 -0.000026442 0.000002520 38 1 0.000003421 0.000002615 -0.000007486 39 1 -0.000008737 -0.000002521 -0.000000876 40 1 0.000001527 -0.000014789 0.000002049 41 1 0.000001973 0.000004496 -0.000000185 42 1 -0.000006862 -0.000007506 -0.000003128 43 1 0.000000115 0.000002934 0.000002025 44 1 -0.000060006 -0.000085805 0.000067807 45 1 0.000074613 0.000038370 0.000010530 46 1 -0.000010450 -0.000009404 0.000016137 47 1 -0.000012799 0.000012737 -0.000018061 48 1 0.000011290 -0.000000027 0.000003119 ------------------------------------------------------------------- Cartesian Forces: Max 0.010093450 RMS 0.001805409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510584 RMS 0.000963029 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316492 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29218 0.00002 0.00000 0.00005 0.00005 3.29223 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23556 R3 2.56931 0.00000 0.00000 0.00001 0.00001 2.56932 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84158 -0.00001 0.00000 -0.00002 -0.00002 1.84156 R7 2.56759 0.00000 0.00000 0.00001 0.00001 2.56760 R8 2.54909 0.00000 0.00000 0.00001 0.00001 2.54910 R9 2.73381 -0.00000 0.00000 -0.00001 -0.00001 2.73380 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56893 0.00000 0.00000 0.00000 0.00000 2.56894 R12 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R13 2.47061 -0.00001 0.00000 -0.00004 -0.00004 2.47057 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R18 2.92966 0.00000 0.00000 0.00001 0.00001 2.92967 R19 2.06371 -0.00000 0.00000 -0.00001 -0.00001 2.06370 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95401 0.00001 0.00000 0.00003 0.00003 2.95404 R22 2.87198 -0.00000 0.00000 -0.00001 -0.00001 2.87197 R23 2.88810 -0.00000 0.00000 -0.00001 -0.00001 2.88808 R24 2.83475 0.00000 0.00000 0.00000 0.00000 2.83475 R25 2.06735 0.00000 0.00000 0.00001 0.00001 2.06736 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06563 -0.00000 0.00000 -0.00001 -0.00001 2.06562 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76555 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R44 2.63730 -0.00000 0.00000 -0.00000 -0.00000 2.63730 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85576 0.00001 0.00000 0.00002 0.00002 1.85578 A3 1.91517 -0.00000 0.00000 -0.00001 -0.00001 1.91517 A4 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A5 2.24336 -0.00001 0.00000 -0.00003 -0.00003 2.24334 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 0.00000 0.00000 0.00000 0.00000 1.77910 A8 1.95377 -0.00001 0.00000 -0.00004 -0.00004 1.95373 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14693 -0.00000 0.00000 -0.00000 -0.00000 2.14693 A12 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A13 2.13704 0.00000 0.00000 0.00000 0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96350 0.00000 0.00000 0.00002 0.00002 1.96351 A16 1.88240 -0.00001 0.00000 -0.00003 -0.00003 1.88238 A17 1.88021 0.00002 0.00000 0.00005 0.00005 1.88027 A18 1.93226 0.00001 0.00000 0.00002 0.00002 1.93228 A19 1.91080 -0.00001 0.00000 -0.00003 -0.00003 1.91077 A20 1.89262 -0.00001 0.00000 -0.00004 -0.00004 1.89258 A21 1.91481 0.00000 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3.11610 -0.00003 0.00000 -0.00011 -0.00011 3.11599 D122 -0.00209 -0.00000 0.00000 -0.00001 -0.00001 -0.00209 D123 -0.02073 -0.00003 0.00000 -0.00008 -0.00008 -0.02081 D124 -3.13891 0.00001 0.00000 0.00002 0.00002 -3.13889 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.032068 0.000006 NO RMS Displacement 0.003165 0.000004 NO Predicted change in Energy=-9.751205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897790 8.119602 6.742880 2 9 0 -1.901456 10.863880 2.929519 3 9 0 2.409989 9.423687 -0.037212 4 8 0 1.156155 8.359513 4.464144 5 7 0 1.100979 11.258013 4.975428 6 7 0 2.324044 11.012687 5.513980 7 7 0 2.381136 12.865081 4.192254 8 7 0 -0.471355 7.313222 6.518749 9 7 0 3.581817 4.006273 12.048474 10 6 0 3.044545 12.006726 5.011489 11 6 0 1.159866 12.354811 4.192383 12 6 0 -0.011612 10.356685 5.181809 13 6 0 0.015250 9.148806 4.210327 14 6 0 -1.285561 8.303569 4.402904 15 6 0 -1.282479 7.075742 3.492874 16 6 0 -1.428598 7.885290 5.836378 17 6 0 -2.150479 7.399561 8.104732 18 6 0 -0.857290 7.033392 7.812743 19 6 0 2.834805 4.515589 11.337962 20 6 0 0.087211 6.390543 8.727293 21 6 0 -0.211126 6.235278 10.090872 22 6 0 0.682774 5.621200 10.949574 23 6 0 1.910592 5.146495 10.458918 24 6 0 2.222041 5.299238 9.098903 25 6 0 1.318073 5.914104 8.249090 26 6 0 0.128015 9.638982 2.776192 27 6 0 1.230707 9.294605 1.992503 28 6 0 1.333702 9.773789 0.695522 29 6 0 0.374927 10.597846 0.126042 30 6 0 -0.726576 10.952495 0.897556 31 6 0 -0.827321 10.472855 2.193370 32 1 0 4.092221 12.116888 5.256199 33 1 0 0.295267 12.741908 3.669678 34 1 0 0.995630 7.911373 5.314483 35 1 0 -2.138547 8.938014 4.144580 36 1 0 -2.699568 7.272703 9.026584 37 1 0 -1.149340 6.607855 10.489590 38 1 0 0.442551 5.508567 12.001273 39 1 0 3.169634 4.933001 8.718452 40 1 0 1.556688 6.026753 7.197148 41 1 0 2.002211 8.655404 2.402515 42 1 0 0.491071 10.952885 -0.891266 43 1 0 -1.504900 11.599040 0.508834 44 1 0 -0.933455 10.929476 5.060490 45 1 0 0.038458 9.996767 6.212033 46 1 0 -0.407956 6.453640 3.697553 47 1 0 -2.180322 6.474641 3.652350 48 1 0 -1.253987 7.374537 2.441810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802652 0.000000 3 F 8.708777 5.428094 0.000000 4 O 4.656680 4.239801 4.792366 0.000000 5 N 5.381790 3.654545 5.495890 2.943766 0.000000 6 N 6.094890 4.955445 5.774776 3.083091 1.358717 7 N 7.542700 4.892842 5.452743 4.677034 2.198825 8 N 2.566724 5.247374 7.465711 2.822219 4.518346 9 N 9.330279 12.658925 13.296066 9.075054 10.429299 10 C 7.308816 5.486677 5.706499 4.143401 2.083104 11 C 6.395827 3.631720 5.295637 4.004532 1.348924 12 C 3.971335 2.983550 5.828620 2.422276 1.446666 13 C 3.994857 2.873275 4.883843 1.410345 2.492577 14 C 2.847562 3.017513 5.884419 2.443125 3.840846 15 C 3.776429 3.879496 5.622159 2.922049 5.036887 16 C 1.742175 4.188725 7.183346 2.964601 4.302935 17 C 1.712184 6.232684 9.549147 5.010910 5.937354 18 C 2.547175 6.293552 8.832351 4.126218 5.452761 19 C 8.183296 11.551402 12.396148 8.052515 9.431240 20 C 3.979670 7.588131 9.560953 4.816008 6.228683 21 C 4.688058 8.692879 10.936831 6.167811 7.288158 22 C 6.062897 9.923971 11.753792 7.055724 8.224291 23 C 6.765267 10.193726 11.345153 6.843243 8.250744 24 C 6.302219 9.275223 10.025717 5.655297 7.332586 25 C 4.990630 7.947546 9.064892 4.509109 6.270674 26 C 5.215230 2.375424 3.628912 2.354420 2.899061 27 C 6.402437 3.626440 2.350980 2.643665 3.573464 28 C 7.563888 4.079865 1.348281 4.029170 4.535931 29 C 7.786843 3.621075 2.355160 4.943641 4.947678 30 C 6.848888 2.348844 3.612352 4.794662 4.479100 31 C 5.524733 1.359626 4.068959 3.681957 3.474861 32 H 8.188332 6.550392 6.172798 4.833808 3.124745 33 H 6.403585 2.983357 5.405893 4.536264 2.134502 34 H 4.152396 4.774773 5.738305 0.974513 3.365420 35 H 2.827969 2.289442 6.197777 3.360334 4.070286 36 H 2.443734 7.120936 10.624815 6.071542 6.836572 37 H 4.402305 8.708277 11.463476 6.685029 7.556049 38 H 6.754708 10.792148 12.811092 8.089836 9.102316 39 H 7.132387 9.716122 9.869395 5.821874 7.635138 40 H 4.942545 7.319100 8.037615 3.615454 5.701736 41 H 6.567789 4.515940 2.590137 2.248038 3.769041 42 H 8.819980 4.508936 2.598096 5.987347 5.906199 43 H 7.273923 2.560749 4.511838 5.763699 5.182409 44 H 3.818958 2.341445 6.279537 3.365533 2.062546 45 H 3.525209 3.910249 6.708625 2.642909 2.061282 46 H 4.271851 4.719177 5.541702 2.581948 5.195368 47 H 3.573798 4.457092 6.586403 3.917120 5.949632 48 H 4.664377 3.582260 4.875375 3.296785 5.200621 6 7 8 9 10 6 N 0.000000 7 N 2.276310 0.000000 8 N 4.744455 6.661263 0.000000 9 N 9.662890 11.901274 7.611962 0.000000 10 C 1.326550 1.359423 6.054946 10.668415 0.000000 11 C 2.214324 1.323585 5.787097 11.716745 2.084254 12 C 2.448666 3.605067 3.355807 10.019558 3.477318 13 C 3.241002 4.405501 2.989142 10.030085 4.241014 14 C 4.647909 5.856316 2.473969 10.030596 5.730059 15 C 5.708889 6.886774 3.141694 10.309283 6.733791 16 C 4.895597 6.481939 1.307367 8.873622 6.138052 17 C 6.307775 8.106474 2.311332 7.741235 7.601473 18 C 5.589274 7.589726 1.379011 6.841822 6.914145 19 C 8.740248 10.999136 6.479372 1.149894 9.807415 20 C 6.057476 8.230937 2.457844 5.378406 7.354899 21 C 7.085101 9.244880 3.740286 4.815297 8.349200 22 C 7.829915 10.050851 4.881306 3.495715 9.034033 23 C 7.683460 9.953344 5.088546 2.572895 8.833068 24 C 6.745782 9.019008 4.238833 3.495815 7.897713 25 C 5.872678 8.118135 2.855462 4.816604 7.112160 26 C 3.768964 4.182045 4.446925 11.385577 4.371375 27 C 4.067923 4.348643 5.225878 11.602445 4.445210 28 C 5.072789 4.783339 6.574390 12.930885 5.151753 29 C 5.744653 5.069449 7.236827 13.995620 5.742770 30 C 5.533649 4.916390 6.701288 13.825889 5.679542 31 C 4.609661 4.473531 5.368324 12.584922 5.028509 32 H 2.100515 2.149322 6.745033 10.591393 1.081501 33 H 3.241542 2.153858 6.178637 12.542605 3.146344 34 H 3.379738 5.264813 1.989996 8.202731 4.589311 35 H 5.108252 5.987626 3.325080 10.932345 6.085472 36 H 7.180706 8.969894 3.354968 7.697868 8.457352 37 H 7.498241 9.553720 4.089594 5.619803 8.760483 38 H 8.713227 10.902164 5.843806 3.480532 9.892094 39 H 6.924322 9.166575 4.874520 3.481059 7.987165 40 H 5.318029 7.514775 2.495633 5.631949 6.538418 41 H 3.916832 4.590004 4.986318 10.823775 4.373165 42 H 6.662623 5.750740 8.311542 15.008164 6.517156 43 H 6.328990 5.501973 7.453559 14.720329 6.413857 44 H 3.289966 3.935341 3.926494 10.823601 4.121572 45 H 2.596781 4.218397 2.748709 9.083251 3.810223 46 H 5.616773 7.009304 2.949923 9.573180 6.669555 47 H 6.659493 7.869950 3.440935 10.478071 7.729843 48 H 5.956229 6.813533 4.151832 11.270235 6.821862 11 12 13 14 15 11 C 0.000000 12 C 2.518697 0.000000 13 C 3.404253 1.550313 0.000000 14 C 4.736771 2.538686 1.563209 0.000000 15 C 5.858578 3.902844 2.548810 1.528308 0.000000 16 C 5.420284 2.923029 2.514997 1.500087 2.483693 17 C 7.128770 4.675769 4.787132 3.907537 4.703990 18 C 6.744882 4.322183 4.267752 3.663846 4.340951 19 C 10.738629 8.950906 8.956550 8.911860 9.222355 20 C 7.568917 5.320762 5.293031 4.923872 5.453870 21 C 8.609325 6.412854 6.566635 6.146968 6.737043 22 C 9.551375 7.494938 7.635904 7.343591 7.847311 23 C 9.580860 7.660863 7.658701 7.540412 7.902118 24 C 8.659288 6.775736 6.602066 6.586477 6.845815 25 C 7.613450 5.559928 5.335940 5.223179 5.543814 26 C 3.232033 2.514277 1.519780 2.535294 3.012196 27 C 3.769530 3.583720 2.533247 3.622678 3.672951 28 C 4.349705 4.719789 3.805625 4.771454 4.684980 29 C 4.498687 5.076254 4.348618 5.129570 5.146627 30 C 4.047349 4.384175 3.844223 4.429079 4.698289 31 C 3.389206 3.099943 2.555611 3.130148 3.665550 32 H 3.128422 4.466016 5.150248 6.647560 7.576930 33 H 1.081940 2.840775 3.644323 4.768175 5.884385 34 H 4.585873 2.647959 1.926538 2.487695 3.034192 35 H 4.749349 2.759044 2.165086 1.094000 2.150728 36 H 8.005783 5.614120 5.838350 4.943735 5.715670 37 H 8.832596 6.597021 6.873270 6.319948 7.013607 38 H 10.409821 8.379475 8.610039 8.278503 8.821827 39 H 8.922317 7.214188 6.931547 7.059281 7.191614 40 H 7.016439 5.026875 4.587412 4.590215 4.783607 41 H 4.195091 3.830707 2.731235 3.864555 3.804392 42 H 5.315653 6.122939 5.432067 6.180900 6.115422 43 H 4.608763 5.060638 4.692073 5.106077 5.423485 44 H 2.677159 1.092064 2.189430 2.729796 4.174986 45 H 3.301048 1.092433 2.174029 2.809430 4.203700 46 H 6.125907 4.194504 2.775961 2.165629 1.092563 47 H 6.784165 4.702427 3.504716 2.170002 1.092190 48 H 5.804680 4.236071 2.808317 2.170251 1.093081 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226689 1.375382 0.000000 19 C 7.732977 6.604857 5.691930 0.000000 20 C 3.590173 2.532382 1.463468 4.228512 0.000000 21 C 4.722870 3.010215 2.498876 3.713524 1.404442 22 C 5.977355 4.391243 3.769057 2.450400 2.425925 23 C 6.326063 5.206803 4.268934 1.423001 2.805512 24 C 5.537048 4.951633 3.760821 2.450097 2.426219 25 C 4.153428 3.776013 2.485037 3.714492 1.403814 26 C 3.855284 6.212880 5.755586 10.338268 6.780091 27 C 4.881951 7.237607 6.583921 10.618368 7.422841 28 C 6.133933 8.524839 7.935053 11.965096 8.803945 29 C 6.574085 8.959141 8.562072 12.990459 9.579443 30 C 5.855983 8.160528 7.949608 12.771816 9.098266 31 C 4.508717 6.792649 6.588487 11.511896 7.758466 32 H 6.980148 8.326982 7.541586 9.815738 7.802541 33 H 5.590441 7.361525 7.147065 11.529274 8.121737 34 H 2.479906 4.236206 3.231944 7.155153 3.845182 35 H 2.115286 4.248504 4.327196 9.799838 5.696040 36 H 3.488273 1.080464 2.219159 6.601017 2.938353 37 H 4.833447 2.704926 2.726148 4.579380 2.163786 38 H 6.867019 5.048039 4.643109 2.673736 3.409265 39 H 6.177872 5.896115 4.631206 2.673608 3.409668 40 H 3.770649 4.056033 2.686926 4.589503 2.152452 41 H 4.914767 7.165002 6.330737 9.882991 6.985674 42 H 7.639139 10.026558 9.640553 14.017342 10.653391 43 H 6.494650 8.703451 8.637803 13.648382 9.859328 44 H 3.180289 4.817557 4.770762 9.733673 5.923608 45 H 2.598404 3.888346 3.485145 8.008622 4.397018 46 H 2.768736 4.832637 4.180048 8.523344 5.054449 47 H 2.706473 4.547535 4.401305 9.383923 5.559121 48 H 3.437215 5.733499 5.396357 10.199673 6.501873 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413005 1.404858 0.000000 24 C 2.789350 2.428577 1.403557 0.000000 25 C 2.415318 2.789625 2.413222 1.384702 0.000000 26 C 8.074946 9.124390 9.076579 7.949528 6.726334 27 C 8.776215 9.696559 9.452473 8.212589 7.111984 28 C 10.157763 11.082115 10.819822 9.561776 8.482559 29 C 10.893727 11.916821 11.783201 10.582973 9.423953 30 C 10.345766 11.465253 11.492777 10.388250 9.143907 31 C 8.983723 10.123736 10.207133 9.151574 7.877606 32 H 8.745639 9.286162 8.967395 8.046385 7.424812 33 H 9.155566 10.190757 10.314715 9.411816 8.284688 34 H 5.203791 6.090732 5.911591 4.759114 3.564403 35 H 6.810148 8.078926 8.404880 7.536626 6.159485 36 H 2.898499 4.226770 5.275027 5.303020 4.311812 37 H 1.085373 2.131129 3.391120 3.874622 3.404299 38 H 2.145935 1.084650 2.159884 3.410888 3.874258 39 H 3.874145 3.411158 2.158701 1.084807 2.147357 40 H 3.397394 3.874131 3.396946 2.142112 1.084532 41 H 8.358630 9.165125 8.787859 7.493583 6.493475 42 H 11.973146 12.987266 12.827933 11.608766 10.469926 43 H 11.057090 12.228227 12.341195 11.285694 10.009957 44 H 6.918236 8.091433 8.406813 7.613509 6.355353 45 H 5.408926 6.481128 6.713126 5.930332 4.738687 46 H 6.400073 7.380681 7.266385 6.117524 4.897629 47 H 6.737179 7.885122 8.051640 7.101219 5.803705 48 H 7.803436 8.899847 8.902401 7.791439 6.517121 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408536 1.386501 0.000000 29 C 2.829078 2.431969 1.386589 0.000000 30 C 2.446409 2.788990 2.382208 1.390798 0.000000 31 C 1.395597 2.379937 2.720711 2.394759 1.385402 32 H 5.292011 5.177380 5.822312 6.514927 6.601089 33 H 3.233333 3.946121 4.328243 4.142548 3.454102 34 H 3.190660 3.606126 4.991763 5.875571 5.632376 35 H 2.738822 4.013784 4.964981 5.022076 4.073691 36 H 7.256852 8.307433 9.587977 9.986429 9.138636 37 H 8.385456 9.224085 10.588315 11.209217 10.538583 38 H 10.112437 10.729900 12.116364 12.920002 12.421584 39 H 8.167506 8.247510 9.548365 10.664444 10.610427 40 H 5.885080 6.154142 7.507407 8.502471 8.316315 41 H 2.149342 1.082546 2.147444 3.406386 3.871409 42 H 3.912594 3.407796 2.148997 1.083723 2.163919 43 H 3.413085 3.872369 3.379949 2.163947 1.083934 44 H 2.830214 4.094991 5.052580 5.115723 4.168135 45 H 3.455580 4.440600 5.670915 6.124851 5.453655 46 H 3.358954 3.696416 4.803016 5.526577 5.308597 47 H 4.013618 4.726776 5.654696 5.997081 5.454672 48 H 2.673845 3.172103 3.937267 4.290206 3.932514 31 32 33 34 35 31 C 0.000000 32 H 6.023758 0.000000 33 H 2.930579 4.162278 0.000000 34 H 4.430089 5.222895 5.150725 0.000000 35 H 2.807538 7.082613 4.540770 3.499390 0.000000 36 H 7.774258 9.154799 8.220565 5.276559 5.188639 37 H 9.158012 9.231023 9.285725 5.751676 6.831348 38 H 11.065789 10.123538 11.034418 7.126888 8.952698 39 H 9.446815 8.027864 9.732992 5.018366 8.070763 40 H 7.105570 6.876479 7.689444 2.722316 5.607885 41 H 3.369439 4.949094 4.606395 3.169597 4.501170 42 H 3.388741 7.219038 4.903178 6.929408 6.027797 43 H 2.136602 7.357540 3.812831 6.553305 4.549859 44 H 2.905193 5.167753 2.594036 3.590937 2.501412 45 H 4.138343 4.673492 3.750376 2.463868 3.183500 46 H 4.311905 7.399551 6.327528 2.590270 3.060538 47 H 4.465977 8.587904 6.738507 3.861807 2.512418 48 H 3.137409 7.680665 5.719835 3.687983 2.475143 36 37 38 39 40 36 H 0.000000 37 H 2.232849 0.000000 38 H 4.672672 2.455145 0.000000 39 H 6.325874 4.959395 4.306411 0.000000 40 H 4.797389 4.301213 4.958773 2.472297 0.000000 41 H 8.239956 8.917707 10.221119 7.423626 5.486056 42 H 11.049328 12.292034 13.995017 11.651625 9.530202 43 H 9.627902 11.164848 13.151524 11.562230 9.228069 44 H 5.676359 6.942488 8.913704 8.134725 5.899392 45 H 4.779018 5.585077 7.336384 6.459731 4.363083 46 H 5.858405 6.834120 8.400493 6.349875 4.035991 47 H 5.457921 6.915816 8.804389 7.527554 5.170246 48 H 6.742353 8.084894 9.886527 8.057652 5.685918 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954881 2.522240 0.000000 44 H 4.566659 6.119903 4.635994 0.000000 45 H 4.490881 7.181634 6.121741 1.772177 0.000000 46 H 3.511950 6.489122 6.151940 4.708169 4.367567 47 H 4.879692 6.916318 6.049575 4.835607 4.886751 48 H 3.499283 5.192224 4.652503 4.426942 4.770858 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772205 1.770118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395796 0.0704207 0.0647262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0884016645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000736 0.000221 -0.000286 Rot= 1.000000 0.000001 0.000013 0.000021 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2518 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3096 757. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900710 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016654 -0.000014247 -0.000069404 2 9 0.000017837 0.000033689 0.000014382 3 9 0.000003665 0.000005418 0.000000282 4 8 -0.000054966 -0.000046048 0.000096631 5 7 -0.000226812 0.000373704 0.000404181 6 7 0.000047719 -0.000088299 -0.000149491 7 7 0.000009667 -0.000020458 -0.000032939 8 7 0.000004530 0.000045672 0.000033934 9 7 0.030610064 -0.020904771 0.029097385 10 6 0.000025056 -0.000063135 -0.000088324 11 6 -0.000014306 0.000051775 0.000075377 12 6 0.000003223 -0.000127627 -0.000248049 13 6 0.000056472 0.000094207 0.000002085 14 6 -0.000012651 -0.000124058 -0.000135568 15 6 -0.000033945 0.000035395 -0.000037793 16 6 0.000004813 0.000059897 -0.000002906 17 6 0.000048591 -0.000031392 -0.000002450 18 6 -0.000079527 0.000017108 -0.000011675 19 6 -0.029760860 0.020366481 -0.028302142 20 6 0.000140020 -0.000070830 0.000116287 21 6 -0.000088181 0.000097506 -0.000228759 22 6 0.000597555 -0.000234455 -0.000199168 23 6 -0.001028492 0.000667508 -0.000989493 24 6 -0.000118501 -0.000083078 0.000663960 25 6 -0.000216853 0.000122682 -0.000069360 26 6 0.000048789 -0.000154650 -0.000044426 27 6 -0.000048973 -0.000077552 -0.000031443 28 6 0.000004514 0.000014370 0.000006061 29 6 0.000002788 0.000004359 0.000001340 30 6 -0.000001196 0.000004199 0.000002242 31 6 0.000048666 0.000071489 0.000025250 32 1 -0.000001198 0.000003744 0.000001848 33 1 0.000022886 -0.000055842 -0.000077923 34 1 0.000016036 0.000037205 0.000037319 35 1 0.000007204 0.000053738 0.000088457 36 1 0.000010246 0.000009542 0.000002147 37 1 -0.000029284 -0.000005621 -0.000021860 38 1 0.000001374 -0.000003822 0.000024224 39 1 0.000020957 -0.000013726 -0.000006069 40 1 -0.000023214 0.000001446 -0.000016973 41 1 0.000001926 0.000004382 0.000001049 42 1 -0.000006565 -0.000007207 -0.000003240 43 1 -0.000000069 0.000002951 0.000001633 44 1 -0.000059995 -0.000086106 0.000066130 45 1 0.000077213 0.000035475 0.000009090 46 1 -0.000009588 -0.000009948 0.000015839 47 1 -0.000012831 0.000012265 -0.000015262 48 1 0.000012852 -0.000003337 -0.000002419 ------------------------------------------------------------------- Cartesian Forces: Max 0.030610064 RMS 0.005481282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122740 RMS 0.002924169 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315385 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 -0.00004 0.00000 -0.00004 -0.00004 3.29219 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56932 0.00000 0.00000 0.00000 0.00000 2.56932 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84156 0.00001 0.00000 0.00001 0.00001 1.84158 R7 2.56760 0.00000 0.00000 0.00000 0.00000 2.56760 R8 2.54910 0.00000 0.00000 0.00000 0.00000 2.54910 R9 2.73380 0.00000 0.00000 0.00000 0.00000 2.73381 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56894 -0.00000 0.00000 -0.00000 -0.00000 2.56894 R12 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R13 2.47057 0.00004 0.00000 0.00004 0.00004 2.47060 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60596 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R18 2.92967 -0.00000 0.00000 -0.00000 -0.00000 2.92967 R19 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95404 -0.00001 0.00000 -0.00001 -0.00001 2.95403 R22 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R23 2.88808 -0.00000 0.00000 -0.00000 -0.00000 2.88808 R24 2.83475 0.00000 0.00000 0.00000 0.00000 2.83476 R25 2.06736 0.00000 0.00000 0.00000 0.00000 2.06737 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06562 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76555 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63730 0.00000 0.00000 0.00000 0.00000 2.63730 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85578 -0.00001 0.00000 -0.00001 -0.00001 1.85577 A3 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24334 -0.00001 0.00000 -0.00001 -0.00001 2.24333 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95373 0.00004 0.00000 0.00004 0.00004 1.95377 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14693 -0.00000 0.00000 -0.00000 -0.00000 2.14693 A12 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96351 0.00001 0.00000 0.00001 0.00001 1.96352 A16 1.88238 -0.00001 0.00000 -0.00001 -0.00001 1.88237 A17 1.88027 0.00002 0.00000 0.00002 0.00002 1.88029 A18 1.93228 0.00001 0.00000 0.00001 0.00001 1.93229 A19 1.91077 -0.00001 0.00000 -0.00001 -0.00001 1.91076 A20 1.89258 -0.00001 0.00000 -0.00001 -0.00001 1.89257 A21 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A22 1.92665 -0.00001 0.00000 -0.00001 -0.00001 1.92664 A23 1.86534 -0.00000 0.00000 -0.00000 -0.00000 1.86534 A24 1.90674 -0.00002 0.00000 -0.00002 -0.00002 1.90672 A25 1.91912 0.00003 0.00000 0.00003 0.00003 1.91914 A26 1.93092 -0.00001 0.00000 -0.00001 -0.00001 1.93091 A27 1.93838 0.00001 0.00000 0.00001 0.00001 1.93839 A28 1.92606 -0.00001 0.00000 -0.00002 -0.00002 1.92604 A29 1.88195 -0.00001 0.00000 -0.00001 -0.00001 1.88194 A30 1.92323 0.00001 0.00000 0.00002 0.00002 1.92325 A31 1.90380 0.00000 0.00000 0.00000 0.00000 1.90380 A32 1.88915 -0.00000 0.00000 -0.00000 -0.00000 1.88915 A33 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93158 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 A39 1.98748 -0.00001 0.00000 -0.00002 -0.00002 1.98747 A40 2.14139 0.00002 0.00000 0.00002 0.00002 2.14141 A41 2.15431 -0.00000 0.00000 -0.00000 -0.00000 2.15431 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10156 -0.00001 0.00000 -0.00001 -0.00001 2.10155 A44 2.24939 -0.00002 0.00000 -0.00002 -0.00002 2.24938 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20321 0.00004 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09710 -0.00002 0.00000 -0.00002 -0.00002 2.09708 A53 2.07480 0.00004 0.00000 0.00004 0.00004 2.07484 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10005 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08924 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10459 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A67 2.13649 0.00001 0.00000 0.00001 0.00001 2.13650 A68 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04168 A69 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08977 A71 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A72 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A79 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A82 2.05364 -0.00000 0.00000 -0.00000 -0.00000 2.05364 A83 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A84 3.14151 0.00003 0.00000 0.00004 0.00004 3.14155 A85 3.14099 0.00006 0.00000 0.00007 0.00007 3.14106 D1 -0.00014 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 D2 3.13995 -0.00003 0.00000 -0.00003 -0.00003 3.13992 D3 0.00476 -0.00000 0.00000 -0.00000 -0.00000 0.00476 D4 -3.12015 -0.00000 0.00000 -0.00000 -0.00000 -3.12015 D5 1.24848 -0.00005 0.00000 -0.00005 -0.00005 1.24843 D6 -0.85372 -0.00003 0.00000 -0.00003 -0.00003 -0.85375 D7 -2.95461 -0.00002 0.00000 -0.00002 -0.00002 -2.95463 D8 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D9 3.06899 -0.00014 0.00000 -0.00014 -0.00014 3.06884 D10 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D11 -3.12961 -0.00010 0.00000 -0.00011 -0.00011 -3.12971 D12 -3.06357 0.00015 0.00000 0.00015 0.00015 -3.06341 D13 0.09841 0.00005 0.00000 0.00005 0.00005 0.09845 D14 -1.43301 0.00013 0.00000 0.00014 0.00014 -1.43287 D15 2.71419 0.00012 0.00000 0.00013 0.00013 2.71432 D16 0.67460 0.00013 0.00000 0.00014 0.00014 0.67474 D17 1.61311 -0.00003 0.00000 -0.00003 -0.00003 1.61307 D18 -0.52289 -0.00004 0.00000 -0.00004 -0.00004 -0.52293 D19 -2.56248 -0.00003 0.00000 -0.00003 -0.00003 -2.56251 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.12966 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D22 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D23 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D24 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.12600 0.00011 0.00000 0.00011 0.00011 3.12611 D26 -0.00455 0.00001 0.00000 0.00001 0.00001 -0.00454 D27 3.13855 0.00003 0.00000 0.00004 0.00004 3.13859 D28 0.00842 -0.00001 0.00000 -0.00001 -0.00001 0.00841 D29 -3.14153 -0.00001 0.00000 -0.00001 -0.00001 -3.14154 D30 1.12264 0.00010 0.00000 0.00011 0.00011 1.12275 D31 -3.04631 0.00009 0.00000 0.00009 0.00009 -3.04622 D32 -0.92409 0.00009 0.00000 0.00009 0.00009 -0.92400 D33 -3.05297 0.00010 0.00000 0.00011 0.00011 -3.05286 D34 -0.93873 0.00009 0.00000 0.00009 0.00009 -0.93864 D35 1.18348 0.00009 0.00000 0.00009 0.00009 1.18357 D36 -0.96736 0.00008 0.00000 0.00009 0.00009 -0.96727 D37 1.14688 0.00007 0.00000 0.00008 0.00008 1.14695 D38 -3.01409 0.00007 0.00000 0.00007 0.00007 -3.01402 D39 -1.00453 -0.00005 0.00000 -0.00005 -0.00005 -1.00458 D40 1.13362 -0.00003 0.00000 -0.00003 -0.00003 1.13359 D41 -3.08947 -0.00005 0.00000 -0.00005 -0.00005 -3.08952 D42 -3.11156 -0.00004 0.00000 -0.00004 -0.00004 -3.11160 D43 -0.97341 -0.00002 0.00000 -0.00003 -0.00003 -0.97343 D44 1.08669 -0.00004 0.00000 -0.00004 -0.00004 1.08664 D45 1.05657 -0.00006 0.00000 -0.00006 -0.00006 1.05651 D46 -3.08847 -0.00004 0.00000 -0.00004 -0.00004 -3.08851 D47 -1.02838 -0.00006 0.00000 -0.00006 -0.00006 -1.02844 D48 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1.26954 D67 0.21009 0.00005 0.00000 0.00005 0.00005 0.21014 D68 -2.93315 0.00002 0.00000 0.00003 0.00003 -2.93312 D69 -0.00842 0.00001 0.00000 0.00001 0.00001 -0.00841 D70 -3.14101 0.00001 0.00000 0.00001 0.00001 -3.14100 D71 3.11470 0.00001 0.00000 0.00001 0.00001 3.11471 D72 -0.01789 0.00001 0.00000 0.00001 0.00001 -0.01788 D73 3.00716 0.00001 0.00000 0.00001 0.00001 3.00717 D74 -0.13503 0.00000 0.00000 0.00000 0.00000 -0.13502 D75 -0.14389 0.00001 0.00000 0.00001 0.00001 -0.14388 D76 2.99711 0.00000 0.00000 0.00000 0.00000 2.99711 D77 3.13624 -0.00000 0.00000 -0.00000 -0.00000 3.13624 D78 -0.01652 0.00001 0.00000 0.00001 0.00001 -0.01651 D79 -0.00477 0.00001 0.00000 0.00001 0.00001 -0.00476 D80 3.12567 0.00002 0.00000 0.00002 0.00002 3.12568 D81 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D82 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D83 0.00324 -0.00001 0.00000 -0.00001 -0.00001 0.00324 D84 3.13865 -0.00001 0.00000 -0.00001 -0.00001 3.13863 D85 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D86 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D87 -3.12752 -0.00001 0.00000 -0.00001 -0.00001 -3.12753 D88 0.00886 -0.00001 0.00000 -0.00001 -0.00001 0.00885 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D92 -3.13616 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D95 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D96 -3.14134 0.00001 0.00000 0.00001 0.00001 -3.14133 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13540 0.00001 0.00000 0.00001 0.00001 -3.13539 D99 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D101 -3.11678 0.00002 0.00000 0.00003 0.00003 -3.11675 D102 0.02296 0.00001 0.00000 0.00002 0.00002 0.02297 D103 -0.00536 -0.00001 0.00000 -0.00001 -0.00001 -0.00536 D104 3.13437 -0.00001 0.00000 -0.00002 -0.00002 3.13436 D105 -0.00108 0.00001 0.00000 0.00001 0.00001 -0.00107 D106 3.11667 -0.00002 0.00000 -0.00002 -0.00002 3.11665 D107 -3.11190 0.00004 0.00000 0.00004 0.00004 -3.11186 D108 0.00585 0.00001 0.00000 0.00001 0.00001 0.00586 D109 -3.14124 -0.00001 0.00000 -0.00001 -0.00001 -3.14124 D110 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D111 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D112 -3.13838 0.00001 0.00000 0.00001 0.00001 -3.13837 D113 -3.13805 0.00001 0.00000 0.00001 0.00001 -3.13804 D114 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D115 0.00255 0.00001 0.00000 0.00001 0.00001 0.00256 D116 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D117 -0.00217 -0.00001 0.00000 -0.00001 -0.00001 -0.00218 D118 3.13452 -0.00001 0.00000 -0.00002 -0.00002 3.13450 D119 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D120 -0.00381 -0.00001 0.00000 -0.00001 -0.00001 -0.00382 D121 3.11599 -0.00003 0.00000 -0.00003 -0.00003 3.11595 D122 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D123 -0.02081 -0.00002 0.00000 -0.00002 -0.00002 -0.02083 D124 -3.13889 0.00001 0.00000 0.00001 0.00001 -3.13888 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031550 0.000006 NO RMS Displacement 0.003154 0.000004 NO Predicted change in Energy=-1.768737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898361 8.120095 6.742272 2 9 0 -1.901350 10.864480 2.928931 3 9 0 2.410167 9.423514 -0.037324 4 8 0 1.155775 8.359760 4.463963 5 7 0 1.100635 11.258360 4.975095 6 7 0 2.323715 11.012976 5.513590 7 7 0 2.380858 12.865312 4.191784 8 7 0 -0.471956 7.313606 6.518374 9 7 0 3.598512 3.994150 12.065048 10 6 0 3.044255 12.006946 5.011016 11 6 0 1.159554 12.355123 4.192002 12 6 0 -0.011959 10.357024 5.181432 13 6 0 0.014956 9.149123 4.209980 14 6 0 -1.285930 8.303979 4.402432 15 6 0 -1.282860 7.076153 3.492402 16 6 0 -1.429121 7.885732 5.835901 17 6 0 -2.151172 7.399983 8.104200 18 6 0 -0.857985 7.033753 7.812342 19 6 0 2.834362 4.515303 11.338219 20 6 0 0.086472 6.390808 8.726983 21 6 0 -0.211860 6.235473 10.090452 22 6 0 0.682128 5.621255 10.949181 23 6 0 1.909743 5.146598 10.458717 24 6 0 2.221176 5.299371 9.098981 25 6 0 1.317278 5.914343 8.248962 26 6 0 0.127925 9.639223 2.775835 27 6 0 1.230646 9.294659 1.992267 28 6 0 1.333852 9.773795 0.695285 29 6 0 0.375262 10.597981 0.125682 30 6 0 -0.726264 10.952824 0.897075 31 6 0 -0.827218 10.473234 2.192892 32 1 0 4.091952 12.117051 5.255665 33 1 0 0.294976 12.742201 3.669251 34 1 0 0.995118 7.911685 5.314320 35 1 0 -2.138842 8.938496 4.144029 36 1 0 -2.700345 7.273139 9.026000 37 1 0 -1.150086 6.608046 10.489171 38 1 0 0.441862 5.508572 12.000879 39 1 0 3.168797 4.933093 8.718601 40 1 0 1.556011 6.026990 7.197041 41 1 0 2.002013 8.655357 2.402379 42 1 0 0.491567 10.952974 -0.891623 43 1 0 -1.504442 11.599489 0.508258 44 1 0 -0.933795 10.929815 5.060058 45 1 0 0.038041 9.997116 6.211663 46 1 0 -0.408410 6.453978 3.697172 47 1 0 -2.180772 6.475130 3.651789 48 1 0 -1.254239 7.374941 2.441338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802838 0.000000 3 F 8.708747 5.428096 0.000000 4 O 4.656624 4.239806 4.792354 0.000000 5 N 5.381783 3.654291 5.495988 2.943837 0.000000 6 N 6.094956 4.955167 5.774644 3.083075 1.358717 7 N 7.542694 4.892385 5.452723 4.677062 2.198828 8 N 2.566708 5.247473 7.465623 2.822154 4.518389 9 N 9.357603 12.685368 13.317566 9.099561 10.453495 10 C 7.308867 5.486284 5.706306 4.143379 2.083106 11 C 6.395781 3.631322 5.295806 4.004610 1.348924 12 C 3.971320 2.983466 5.828684 2.422278 1.446668 13 C 3.994849 2.873285 4.883842 1.410344 2.492585 14 C 2.847560 3.017633 5.884379 2.443117 3.840834 15 C 3.776415 3.879620 5.622056 2.922074 5.036892 16 C 1.742154 4.188844 7.183291 2.964557 4.302937 17 C 1.712221 6.232861 9.549078 5.010827 5.937391 18 C 2.547219 6.293710 8.832272 4.126156 5.452841 19 C 8.184215 11.552279 12.396510 8.053130 9.432072 20 C 3.979791 7.588319 9.560855 4.815965 6.228824 21 C 4.688219 8.693070 10.936657 6.167690 7.288272 22 C 6.063183 9.924222 11.753577 7.055622 8.224464 23 C 6.765465 10.193934 11.345013 6.843242 8.250964 24 C 6.302398 9.275515 10.025785 5.655480 7.332912 25 C 4.990698 7.947714 9.064835 4.509143 6.270858 26 C 5.215244 2.375426 3.628915 2.354417 2.899055 27 C 6.402408 3.626441 2.350982 2.643657 3.573554 28 C 7.563887 4.079865 1.348283 4.029161 4.535978 29 C 7.786898 3.621075 2.355161 4.943634 4.947633 30 C 6.848991 2.348844 3.612353 4.794658 4.478969 31 C 5.524831 1.359627 4.068960 3.681956 3.474723 32 H 8.188414 6.549984 6.172461 4.833752 3.124747 33 H 6.403492 2.982911 5.406146 4.536334 2.134502 34 H 4.152307 4.774789 5.738300 0.974520 3.365478 35 H 2.827988 2.289603 6.197777 3.360326 4.070216 36 H 2.443760 7.121122 10.624749 6.071457 6.836612 37 H 4.402500 8.708551 11.463392 6.684955 7.556202 38 H 6.755005 10.792434 12.810907 8.089749 9.102510 39 H 7.132549 9.716379 9.869429 5.822048 7.635452 40 H 4.942604 7.319250 8.037536 3.615483 5.701898 41 H 6.567712 4.515941 2.590136 2.248027 3.769214 42 H 8.820043 4.508937 2.598096 5.987339 5.906150 43 H 7.274071 2.560748 4.511839 5.763697 5.182223 44 H 3.818885 2.341396 6.279676 3.365533 2.062539 45 H 3.525224 3.910228 6.708639 2.642862 2.061296 46 H 4.271818 4.719279 5.541568 2.581985 5.195420 47 H 3.573783 4.457241 6.586292 3.917142 5.949627 48 H 4.664378 3.582372 4.875273 3.296824 5.200606 6 7 8 9 10 6 N 0.000000 7 N 2.276310 0.000000 8 N 4.744545 6.661307 0.000000 9 N 9.685589 11.923443 7.638919 0.000000 10 C 1.326550 1.359423 6.055024 10.689784 0.000000 11 C 2.214322 1.323585 5.787117 11.740496 2.084253 12 C 2.448668 3.605064 3.355802 10.045190 3.477317 13 C 3.240943 4.405438 2.989129 10.055731 4.240927 14 C 4.647889 5.856233 2.473986 10.057241 5.729995 15 C 5.708866 6.886678 3.141728 10.335221 6.733708 16 C 4.895642 6.481919 1.307387 8.900774 6.138072 17 C 6.307899 8.106548 2.311291 7.768326 7.601602 18 C 5.589427 7.589838 1.379017 6.869138 6.914301 19 C 8.741100 10.999994 6.480212 1.176353 9.808276 20 C 6.057689 8.231127 2.457916 5.405652 7.355128 21 C 7.085291 9.245066 3.740289 4.841642 8.349423 22 C 7.830142 10.051093 4.881394 3.521068 9.034296 23 C 7.683753 9.953641 5.088686 2.600072 8.833399 24 C 6.746172 9.019399 4.239061 3.521109 7.898132 25 C 5.872925 8.118367 2.855562 4.842900 7.112423 26 C 3.768819 4.181898 4.446904 11.410579 4.371170 27 C 4.067816 4.348612 5.225808 11.625966 4.445056 28 C 5.072618 4.783221 6.574332 12.953937 5.151502 29 C 5.744409 5.069161 7.236810 14.019572 5.742403 30 C 5.533372 4.915987 6.701313 13.851010 5.679129 31 C 4.609418 4.473182 5.368357 12.610515 5.028161 32 H 2.100516 2.149321 6.745129 10.610970 1.081501 33 H 3.241540 2.153857 6.178619 12.567066 3.146342 34 H 3.379776 5.264864 1.989912 8.227823 4.589349 35 H 5.108187 5.987475 3.325100 10.959303 6.085355 36 H 7.180848 8.969988 3.354928 7.724194 8.457509 37 H 7.498473 9.553954 4.089609 5.644911 8.760753 38 H 8.713481 10.902445 5.843892 3.501718 9.892396 39 H 6.924684 9.166953 4.874723 3.502139 7.987559 40 H 5.318217 7.514958 2.495721 5.657008 6.538612 41 H 3.916822 4.590122 4.986205 10.846328 4.373146 42 H 6.662365 5.750433 8.311524 15.031755 6.516764 43 H 6.328675 5.501475 7.453611 14.745871 6.413384 44 H 3.289981 3.935350 3.926442 10.849661 4.121590 45 H 2.596841 4.218442 2.748708 9.109044 3.810288 46 H 5.616791 7.009270 2.949946 9.598308 6.669522 47 H 6.659485 7.869847 3.440988 10.504204 7.729773 48 H 5.956155 6.813382 4.151861 11.295784 6.821713 11 12 13 14 15 11 C 0.000000 12 C 2.518693 0.000000 13 C 3.404242 1.550312 0.000000 14 C 4.736712 2.538668 1.563205 0.000000 15 C 5.858528 3.902836 2.548813 1.528306 0.000000 16 C 5.420249 2.923005 2.514982 1.500089 2.483706 17 C 7.128788 4.675777 4.787123 3.907549 4.703989 18 C 6.744947 4.322220 4.267767 3.663891 4.340990 19 C 10.739469 8.951720 8.957295 8.912689 9.223140 20 C 7.569057 5.320855 5.293084 4.923968 5.453953 21 C 8.609449 6.412926 6.566639 6.147025 6.737065 22 C 9.551565 7.495078 7.635955 7.343718 7.847386 23 C 9.581093 7.661020 7.658795 7.540556 7.902243 24 C 8.659626 6.775983 6.602298 6.586732 6.846090 25 C 7.613636 5.560039 5.336031 5.223299 5.543950 26 C 3.232012 2.514300 1.519780 2.535287 3.012160 27 C 3.769659 3.583777 2.533245 3.622635 3.672857 28 C 4.349788 4.719839 3.805625 4.771430 4.684902 29 C 4.498624 5.076279 4.348620 5.129580 5.146595 30 C 4.047135 4.384168 3.844228 4.429123 4.698308 31 C 3.388984 3.099923 2.555616 3.130200 3.665583 32 H 3.128420 4.466015 5.150140 6.647490 7.576829 33 H 1.081939 2.840769 3.644311 4.768084 5.884296 34 H 4.585933 2.647933 1.926535 2.487692 3.034251 35 H 4.749217 2.758996 2.165077 1.094003 2.150731 36 H 8.005806 5.614131 5.838341 4.943742 5.715661 37 H 8.832761 6.597140 6.873328 6.320050 7.013667 38 H 10.410039 8.379636 8.610109 8.278645 8.821914 39 H 8.922650 7.214417 6.931759 7.059517 7.191878 40 H 7.016602 5.026968 4.587494 4.590332 4.783752 41 H 4.195325 3.830782 2.731231 3.864485 3.804264 42 H 5.315587 6.122964 5.432070 6.180913 6.115391 43 H 4.608452 5.060610 4.692079 5.106145 5.423539 44 H 2.677151 1.092063 2.189434 2.729740 4.174937 45 H 3.301063 1.092433 2.174019 2.809436 4.203711 46 H 6.125918 4.194516 2.775972 2.165626 1.092564 47 H 6.784093 4.702409 3.504716 2.169999 1.092190 48 H 5.804605 4.236059 2.808322 2.170255 1.093082 16 17 18 19 20 16 C 0.000000 17 C 2.429504 0.000000 18 C 2.226743 1.375368 0.000000 19 C 7.733860 6.605741 5.692787 0.000000 20 C 3.590289 2.532458 1.463539 4.229299 0.000000 21 C 4.722953 3.010351 2.498902 3.714213 1.404342 22 C 5.977530 4.391513 3.769199 2.450834 2.425939 23 C 6.326239 5.206970 4.269072 1.423719 2.805580 24 C 5.537294 4.951726 3.760951 2.450499 2.426227 25 C 4.153546 3.776007 2.485052 3.715153 1.403712 26 C 3.855272 6.212886 5.755597 10.338945 6.780125 27 C 4.881900 7.237555 6.583870 10.618896 7.422795 28 C 6.133900 8.524810 7.935016 11.965589 8.803904 29 C 6.574092 8.959175 8.562089 12.991041 9.579462 30 C 5.856028 8.160618 7.949679 12.772519 9.098352 31 C 4.508766 6.792738 6.588566 11.512651 7.758569 32 H 6.980184 8.327152 7.541776 9.816596 7.802805 33 H 5.590364 7.361501 7.147090 11.530108 8.121842 34 H 2.479849 4.236084 3.231852 7.155808 3.845123 35 H 2.115288 4.248544 4.327258 9.800702 5.696157 36 H 3.488268 1.080461 2.219135 6.601893 2.938412 37 H 4.833556 2.705074 2.726162 4.579987 2.163694 38 H 6.867199 5.048304 4.643234 2.673902 3.409257 39 H 6.178097 5.896194 4.631312 2.673723 3.409652 40 H 3.770761 4.056015 2.686921 4.590070 2.152355 41 H 4.914679 7.164892 6.330631 9.883425 6.985564 42 H 7.639148 10.026596 9.640570 14.017894 10.653405 43 H 6.494724 8.703587 8.637910 13.649138 9.859453 44 H 3.180207 4.817522 4.770756 9.734489 5.923670 45 H 2.598404 3.888374 3.485192 8.009449 4.397118 46 H 2.768741 4.832601 4.180057 8.524062 5.054493 47 H 2.706496 4.547547 4.401366 9.384758 5.559235 48 H 3.437230 5.733508 5.396398 10.200425 6.501950 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412980 1.404597 0.000000 24 C 2.789079 2.428068 1.403286 0.000000 25 C 2.415051 2.789354 2.413185 1.384830 0.000000 26 C 8.074936 9.124407 9.076632 7.949730 6.726398 27 C 8.776105 9.696446 9.452426 8.212725 7.111981 28 C 10.157662 11.081999 10.819760 9.561900 8.482552 29 C 10.893706 11.916799 11.783201 10.583136 9.423988 30 C 10.345830 11.465341 11.492859 10.388465 9.143993 31 C 8.983804 10.123854 10.207247 9.151811 7.877712 32 H 8.745908 9.286462 8.967775 8.046840 7.425108 33 H 9.155665 10.190934 10.314917 9.412116 8.284836 34 H 5.203644 6.090623 5.911604 4.759313 3.564448 35 H 6.810252 8.079112 8.405047 7.536878 6.159606 36 H 2.898683 4.227111 5.275203 5.303060 4.311775 37 H 1.085382 2.131285 3.391064 3.874359 3.404062 38 H 2.146036 1.084663 2.159621 3.410386 3.874000 39 H 3.873888 3.410655 2.158426 1.084820 2.147448 40 H 3.397155 3.873867 3.396874 2.142254 1.084538 41 H 8.358441 9.164916 8.787746 7.493675 6.493424 42 H 11.973119 12.987231 12.827917 11.608917 10.469953 43 H 11.057209 12.228378 12.341317 11.285931 10.010070 44 H 6.918302 8.091587 8.406951 7.613714 6.355423 45 H 5.409013 6.481288 6.713291 5.930556 4.738784 46 H 6.400031 7.380673 7.266469 6.117792 4.897754 47 H 6.737241 7.885254 8.051806 7.101511 5.803864 48 H 7.803453 8.899906 8.902509 7.791708 6.517250 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408538 1.386501 0.000000 29 C 2.829082 2.431969 1.386588 0.000000 30 C 2.446411 2.788989 2.382207 1.390799 0.000000 31 C 1.395598 2.379936 2.720710 2.394760 1.385403 32 H 5.291758 5.177136 5.821944 6.514452 6.600602 33 H 3.233353 3.946302 4.328414 4.142585 3.453949 34 H 3.190662 3.606123 4.991761 5.875575 5.632384 35 H 2.738833 4.013773 4.964993 5.022123 4.073771 36 H 7.256861 8.307384 9.587953 9.986471 9.138737 37 H 8.385517 9.224052 10.588300 11.209289 10.538739 38 H 10.112481 10.729815 12.116279 12.920017 12.421710 39 H 8.167682 8.247621 9.548456 10.664570 10.610605 40 H 5.885127 6.154119 7.507378 8.502485 8.316381 41 H 2.149342 1.082546 2.147443 3.406385 3.871408 42 H 3.912598 3.407796 2.148997 1.083723 2.163920 43 H 3.413087 3.872368 3.379948 2.163948 1.083934 44 H 2.830292 4.095104 5.052707 5.115839 4.168216 45 H 3.455587 4.440614 5.670927 6.124861 5.453658 46 H 3.358914 3.696305 4.802914 5.526522 5.308596 47 H 4.013584 4.726682 5.654616 5.997053 5.454703 48 H 2.673806 3.172008 3.937184 4.290166 3.932526 31 32 33 34 35 31 C 0.000000 32 H 6.023366 0.000000 33 H 2.930387 4.162276 0.000000 34 H 4.430097 5.222923 5.150761 0.000000 35 H 2.807617 7.082495 4.540601 3.499375 0.000000 36 H 7.774354 9.155009 8.220544 5.276433 5.188675 37 H 9.158175 9.231341 9.285869 5.751560 6.831505 38 H 11.065941 10.123885 11.034627 7.126788 8.952905 39 H 9.447020 8.028287 9.733291 5.018567 8.070997 40 H 7.105658 6.876683 7.689575 2.722372 5.608002 41 H 3.369438 4.948981 4.606651 3.169588 4.501132 42 H 3.388742 7.218518 4.903219 6.929411 6.027849 43 H 2.136603 7.356995 3.812555 6.553314 4.549964 44 H 2.905248 5.167777 2.594025 3.590886 2.501319 45 H 4.138343 4.673569 3.750381 2.463786 3.183489 46 H 4.311923 7.399496 6.327502 2.590360 3.060540 47 H 4.466019 8.587825 6.738383 3.861861 2.512414 48 H 3.137435 7.680482 5.719731 3.688052 2.475153 36 37 38 39 40 36 H 0.000000 37 H 2.233051 0.000000 38 H 4.673014 2.455281 0.000000 39 H 6.325909 4.959146 4.305891 0.000000 40 H 4.797348 4.301012 4.958523 2.472415 0.000000 41 H 8.239846 8.917590 10.220936 7.423698 5.485983 42 H 11.049377 12.292106 13.995020 11.651735 9.530207 43 H 9.628054 11.165065 13.151719 11.562427 9.228160 44 H 5.676326 6.942602 8.913883 8.134917 5.899451 45 H 4.779048 5.585205 7.336561 6.459931 4.363153 46 H 5.858361 6.834110 8.400494 6.350137 4.036130 47 H 5.457923 6.915906 8.804530 7.527838 5.170414 48 H 6.742356 8.084960 9.886603 8.057909 5.686052 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954880 2.522241 0.000000 44 H 4.566770 6.120024 4.636052 0.000000 45 H 4.490896 7.181644 6.121738 1.772170 0.000000 46 H 3.511794 6.489065 6.151970 4.708142 4.367586 47 H 4.879560 6.916290 6.049649 4.835533 4.886764 48 H 3.499166 5.192186 4.652548 4.426907 4.770864 46 47 48 46 H 0.000000 47 H 1.773069 0.000000 48 H 1.772207 1.770117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394281 0.0703691 0.0646738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2094282364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000466 -0.000258 0.000357 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2780 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2589 453. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975354 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015403 -0.000045940 0.000008236 2 9 0.000017249 0.000029377 0.000015076 3 9 0.000000869 0.000005919 0.000002432 4 8 -0.000062106 -0.000052080 0.000107053 5 7 -0.000226499 0.000369209 0.000402991 6 7 0.000049936 -0.000089929 -0.000149162 7 7 0.000005976 -0.000021760 -0.000032636 8 7 0.000015860 0.000037934 0.000009449 9 7 -0.010087195 0.006849348 -0.009585702 10 6 0.000024074 -0.000063446 -0.000084845 11 6 -0.000013028 0.000051397 0.000068265 12 6 0.000004838 -0.000121755 -0.000246931 13 6 0.000064936 0.000097927 0.000002500 14 6 -0.000014384 -0.000115236 -0.000138787 15 6 -0.000036390 0.000025778 -0.000033178 16 6 0.000072040 0.000024424 0.000020628 17 6 -0.000018795 -0.000002396 -0.000003046 18 6 0.000022185 -0.000018762 0.000000526 19 6 0.009830361 -0.006636688 0.009329517 20 6 -0.000035638 0.000039122 -0.000036111 21 6 0.000032363 -0.000031147 0.000075189 22 6 -0.000191727 0.000082715 0.000066814 23 6 0.000323549 -0.000256772 0.000317151 24 6 0.000044197 0.000034787 -0.000217420 25 6 0.000076813 -0.000032568 0.000024076 26 6 0.000047455 -0.000151358 -0.000046474 27 6 -0.000048017 -0.000079035 -0.000029700 28 6 0.000007141 0.000012946 0.000004789 29 6 0.000001261 0.000004820 0.000002264 30 6 -0.000000138 0.000003516 0.000001812 31 6 0.000048258 0.000072825 0.000025742 32 1 -0.000001575 0.000003740 0.000002298 33 1 0.000021717 -0.000053338 -0.000074775 34 1 0.000027732 0.000044288 0.000022363 35 1 0.000006821 0.000052695 0.000089666 36 1 0.000003337 0.000012431 0.000006011 37 1 -0.000000693 -0.000024896 0.000002850 38 1 0.000003512 0.000002875 -0.000007447 39 1 -0.000008440 -0.000001895 -0.000000756 40 1 0.000002019 -0.000013942 0.000002257 41 1 0.000002029 0.000004651 -0.000000062 42 1 -0.000006606 -0.000007129 -0.000002973 43 1 -0.000000004 0.000002711 0.000001886 44 1 -0.000059804 -0.000085836 0.000065671 45 1 0.000079529 0.000038068 0.000010212 46 1 -0.000010153 -0.000009166 0.000015488 47 1 -0.000011658 0.000011570 -0.000016291 48 1 0.000012191 0.000000002 0.000003086 ------------------------------------------------------------------- Cartesian Forces: Max 0.010087195 RMS 0.001805308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510578 RMS 0.000962972 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316292 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29219 0.00002 0.00000 0.00005 0.00005 3.29224 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23556 R3 2.56932 0.00000 0.00000 0.00001 0.00001 2.56933 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84158 -0.00001 0.00000 -0.00002 -0.00002 1.84156 R7 2.56760 0.00000 0.00000 0.00001 0.00001 2.56761 R8 2.54910 0.00000 0.00000 0.00001 0.00001 2.54910 R9 2.73381 -0.00000 0.00000 -0.00001 -0.00001 2.73380 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56894 0.00000 0.00000 0.00000 0.00000 2.56894 R12 2.50121 -0.00000 0.00000 -0.00001 -0.00001 2.50120 R13 2.47060 -0.00001 0.00000 -0.00004 -0.00004 2.47056 R14 2.60596 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 R18 2.92967 0.00000 0.00000 0.00001 0.00001 2.92967 R19 2.06370 -0.00000 0.00000 -0.00001 -0.00001 2.06369 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95403 0.00001 0.00000 0.00002 0.00002 2.95405 R22 2.87197 -0.00000 0.00000 -0.00001 -0.00001 2.87196 R23 2.88808 -0.00000 0.00000 -0.00001 -0.00001 2.88807 R24 2.83476 0.00000 0.00000 0.00000 0.00000 2.83476 R25 2.06737 0.00000 0.00000 0.00001 0.00001 2.06738 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06563 -0.00000 0.00000 -0.00001 -0.00001 2.06562 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R44 2.63730 -0.00000 0.00000 -0.00001 -0.00001 2.63729 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85577 0.00001 0.00000 0.00002 0.00002 1.85579 A3 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A4 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A5 2.24333 -0.00001 0.00000 -0.00003 -0.00003 2.24330 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95377 -0.00001 0.00000 -0.00004 -0.00004 1.95373 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14693 -0.00000 0.00000 -0.00000 -0.00000 2.14693 A12 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A13 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96352 0.00000 0.00000 0.00002 0.00002 1.96354 A16 1.88237 -0.00001 0.00000 -0.00002 -0.00002 1.88234 A17 1.88029 0.00001 0.00000 0.00005 0.00005 1.88033 A18 1.93229 0.00001 0.00000 0.00003 0.00003 1.93232 A19 1.91076 -0.00001 0.00000 -0.00003 -0.00003 1.91073 A20 1.89257 -0.00001 0.00000 -0.00003 -0.00003 1.89253 A21 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A22 1.92664 0.00000 0.00000 0.00001 0.00001 1.92665 A23 1.86534 -0.00000 0.00000 -0.00001 -0.00001 1.86533 A24 1.90672 -0.00001 0.00000 -0.00003 -0.00003 1.90669 A25 1.91914 0.00003 0.00000 0.00009 0.00009 1.91923 A26 1.93091 -0.00002 0.00000 -0.00005 -0.00005 1.93086 A27 1.93839 0.00000 0.00000 0.00001 0.00001 1.93841 A28 1.92604 0.00001 0.00000 0.00002 0.00002 1.92607 A29 1.88194 -0.00001 0.00000 -0.00005 -0.00005 1.88189 A30 1.92325 0.00000 0.00000 0.00001 0.00001 1.92326 A31 1.90380 0.00001 0.00000 0.00003 0.00003 1.90383 A32 1.88915 -0.00001 0.00000 -0.00002 -0.00002 1.88912 A33 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A34 1.93216 0.00000 0.00000 0.00000 0.00000 1.93216 A35 1.93158 -0.00000 0.00000 -0.00001 -0.00001 1.93158 A36 1.89365 0.00000 0.00000 0.00001 0.00001 1.89366 A37 1.89117 0.00000 0.00000 0.00001 0.00001 1.89118 A38 1.88838 -0.00000 0.00000 -0.00001 -0.00001 1.88837 A39 1.98747 0.00000 0.00000 0.00001 0.00001 1.98748 A40 2.14141 -0.00001 0.00000 -0.00004 -0.00004 2.14137 A41 2.15431 0.00001 0.00000 0.00003 0.00003 2.15434 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93209 A43 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A44 2.24938 0.00001 0.00000 0.00002 0.00002 2.24939 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08853 -0.00000 0.00000 -0.00001 -0.00001 2.08852 A47 2.20325 -0.00001 0.00000 -0.00003 -0.00003 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07071 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09708 0.00001 0.00000 0.00002 0.00002 2.09710 A53 2.07484 -0.00001 0.00000 -0.00004 -0.00004 2.07480 A54 2.09217 -0.00004 0.00000 -0.00012 -0.00012 2.09205 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10005 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09636 A58 2.09754 -0.00001 0.00000 -0.00002 -0.00002 2.09752 A59 2.08924 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09084 A62 2.10004 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11066 0.00001 0.00000 0.00002 0.00002 2.11068 A64 2.08065 0.00000 0.00000 0.00002 0.00002 2.08067 A65 2.09185 -0.00001 0.00000 -0.00004 -0.00004 2.09181 A66 2.10459 0.00000 0.00000 0.00001 0.00001 2.10460 A67 2.13650 -0.00000 0.00000 -0.00001 -0.00001 2.13648 A68 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 A69 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A70 2.08977 0.00000 0.00000 0.00001 0.00001 2.08978 A71 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A72 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A78 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A79 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07891 -0.00000 0.00000 -0.00001 -0.00001 2.07890 A82 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 A83 2.15040 0.00000 0.00000 0.00001 0.00001 2.15041 A84 3.14155 -0.00001 0.00000 -0.00003 -0.00003 3.14151 A85 3.14106 0.00005 0.00000 0.00015 0.00015 3.14121 D1 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D2 3.13992 -0.00003 0.00000 -0.00009 -0.00009 3.13983 D3 0.00476 -0.00000 0.00000 -0.00001 -0.00001 0.00476 D4 -3.12015 -0.00000 0.00000 -0.00001 -0.00001 -3.12017 D5 1.24843 -0.00005 0.00000 -0.00015 -0.00015 1.24828 D6 -0.85375 -0.00004 0.00000 -0.00012 -0.00012 -0.85387 D7 -2.95463 -0.00002 0.00000 -0.00005 -0.00005 -2.95468 D8 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D9 3.06884 -0.00013 0.00000 -0.00043 -0.00043 3.06841 D10 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D11 -3.12971 -0.00010 0.00000 -0.00032 -0.00032 -3.13003 D12 -3.06341 0.00014 0.00000 0.00046 0.00046 -3.06295 D13 0.09845 0.00005 0.00000 0.00015 0.00015 0.09860 D14 -1.43287 0.00013 0.00000 0.00042 0.00042 -1.43245 D15 2.71432 0.00012 0.00000 0.00039 0.00039 2.71471 D16 0.67474 0.00013 0.00000 0.00042 0.00042 0.67515 D17 1.61307 -0.00003 0.00000 -0.00010 -0.00010 1.61297 D18 -0.52293 -0.00004 0.00000 -0.00013 -0.00013 -0.52306 D19 -2.56251 -0.00003 0.00000 -0.00010 -0.00010 -2.56261 D20 -0.00317 0.00000 0.00000 0.00001 0.00001 -0.00316 D21 3.12965 -0.00001 0.00000 -0.00002 -0.00002 3.12964 D22 -0.00159 -0.00000 0.00000 -0.00001 -0.00001 -0.00160 D23 -3.13423 0.00000 0.00000 0.00001 0.00001 -3.13422 D24 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D25 3.12611 0.00010 0.00000 0.00034 0.00034 3.12645 D26 -0.00454 0.00001 0.00000 0.00002 0.00002 -0.00452 D27 3.13859 0.00003 0.00000 0.00011 0.00011 3.13869 D28 0.00841 -0.00001 0.00000 -0.00003 -0.00003 0.00838 D29 -3.14154 -0.00001 0.00000 -0.00003 -0.00003 -3.14157 D30 1.12275 0.00010 0.00000 0.00031 0.00031 1.12306 D31 -3.04622 0.00009 0.00000 0.00030 0.00030 -3.04591 D32 -0.92400 0.00008 0.00000 0.00027 0.00027 -0.92373 D33 -3.05286 0.00010 0.00000 0.00031 0.00031 -3.05255 D34 -0.93864 0.00009 0.00000 0.00030 0.00030 -0.93834 D35 1.18357 0.00008 0.00000 0.00027 0.00027 1.18384 D36 -0.96727 0.00008 0.00000 0.00026 0.00026 -0.96700 D37 1.14695 0.00008 0.00000 0.00026 0.00026 1.14721 D38 -3.01402 0.00007 0.00000 0.00022 0.00022 -3.01379 D39 -1.00458 -0.00004 0.00000 -0.00013 -0.00013 -1.00470 D40 1.13359 -0.00003 0.00000 -0.00009 -0.00009 1.13350 D41 -3.08952 -0.00004 0.00000 -0.00014 -0.00014 -3.08966 D42 -3.11160 -0.00003 0.00000 -0.00011 -0.00011 -3.11171 D43 -0.97343 -0.00002 0.00000 -0.00008 -0.00008 -0.97351 D44 1.08664 -0.00004 0.00000 -0.00012 -0.00012 1.08652 D45 1.05651 -0.00005 0.00000 -0.00016 -0.00016 1.05635 D46 -3.08851 -0.00004 0.00000 -0.00013 -0.00013 -3.08864 D47 -1.02844 -0.00005 0.00000 -0.00017 -0.00017 -1.02861 D48 -0.01196 0.00007 0.00000 0.00021 0.00021 -0.01175 D49 -3.12167 0.00010 0.00000 0.00031 0.00031 -3.12136 D50 2.06537 0.00008 0.00000 0.00025 0.00025 2.06562 D51 -1.04434 0.00011 0.00000 0.00035 0.00035 -1.04399 D52 -2.11011 0.00007 0.00000 0.00024 0.00024 -2.10987 D53 1.06337 0.00010 0.00000 0.00033 0.00033 1.06371 D54 1.01728 0.00002 0.00000 0.00006 0.00006 1.01735 D55 3.11376 0.00002 0.00000 0.00007 0.00007 3.11383 D56 -1.07572 0.00002 0.00000 0.00006 0.00006 -1.07566 D57 -1.12250 0.00001 0.00000 0.00002 0.00002 -1.12248 D58 0.97397 0.00001 0.00000 0.00003 0.00003 0.97400 D59 3.06768 0.00001 0.00000 0.00002 0.00002 3.06770 D60 3.08911 0.00001 0.00000 0.00003 0.00003 3.08914 D61 -1.09760 0.00001 0.00000 0.00004 0.00004 -1.09756 D62 0.99611 0.00001 0.00000 0.00002 0.00002 0.99613 D63 2.26578 0.00003 0.00000 0.00010 0.00010 2.26588 D64 -0.87748 0.00000 0.00000 0.00001 0.00001 -0.87747 D65 -1.87038 0.00004 0.00000 0.00014 0.00014 -1.87024 D66 1.26954 0.00001 0.00000 0.00005 0.00005 1.26959 D67 0.21014 0.00005 0.00000 0.00016 0.00016 0.21030 D68 -2.93312 0.00002 0.00000 0.00007 0.00007 -2.93306 D69 -0.00841 0.00001 0.00000 0.00002 0.00002 -0.00839 D70 -3.14100 0.00001 0.00000 0.00002 0.00002 -3.14097 D71 3.11471 0.00001 0.00000 0.00003 0.00003 3.11474 D72 -0.01788 0.00001 0.00000 0.00003 0.00003 -0.01785 D73 3.00717 0.00001 0.00000 0.00004 0.00004 3.00722 D74 -0.13502 0.00001 0.00000 0.00002 0.00002 -0.13500 D75 -0.14388 0.00001 0.00000 0.00004 0.00004 -0.14383 D76 2.99711 0.00001 0.00000 0.00002 0.00002 2.99713 D77 3.13624 0.00000 0.00000 0.00001 0.00001 3.13624 D78 -0.01651 0.00001 0.00000 0.00003 0.00003 -0.01648 D79 -0.00476 0.00001 0.00000 0.00003 0.00003 -0.00473 D80 3.12568 0.00001 0.00000 0.00005 0.00005 3.12573 D81 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D82 -0.00237 -0.00000 0.00000 -0.00001 -0.00001 -0.00238 D83 0.00324 -0.00001 0.00000 -0.00002 -0.00002 0.00322 D84 3.13863 -0.00001 0.00000 -0.00003 -0.00003 3.13860 D85 0.00304 -0.00000 0.00000 -0.00001 -0.00001 0.00303 D86 3.13943 -0.00000 0.00000 -0.00001 -0.00001 3.13942 D87 -3.12753 -0.00001 0.00000 -0.00003 -0.00003 -3.12757 D88 0.00885 -0.00001 0.00000 -0.00003 -0.00003 0.00882 D89 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D90 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00024 D91 0.00370 -0.00000 0.00000 -0.00001 -0.00001 0.00369 D92 -3.13616 -0.00000 0.00000 -0.00001 -0.00001 -3.13617 D93 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D94 0.00199 0.00001 0.00000 0.00002 0.00002 0.00201 D95 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00173 D96 -3.14133 0.00001 0.00000 0.00002 0.00002 -3.14132 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13539 0.00000 0.00000 0.00001 0.00001 -3.13538 D99 3.13955 -0.00000 0.00000 -0.00001 -0.00001 3.13954 D100 0.00419 0.00000 0.00000 0.00001 0.00001 0.00419 D101 -3.11675 0.00002 0.00000 0.00008 0.00008 -3.11667 D102 0.02297 0.00001 0.00000 0.00005 0.00005 0.02302 D103 -0.00536 -0.00000 0.00000 -0.00002 -0.00002 -0.00538 D104 3.13436 -0.00001 0.00000 -0.00005 -0.00005 3.13431 D105 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00106 D106 3.11665 -0.00002 0.00000 -0.00007 -0.00007 3.11658 D107 -3.11186 0.00003 0.00000 0.00011 0.00011 -3.11176 D108 0.00586 0.00001 0.00000 0.00002 0.00002 0.00589 D109 -3.14124 -0.00001 0.00000 -0.00002 -0.00002 -3.14126 D110 0.00134 -0.00000 0.00000 -0.00001 -0.00001 0.00133 D111 0.00223 0.00000 0.00000 0.00001 0.00001 0.00224 D112 -3.13837 0.00001 0.00000 0.00002 0.00002 -3.13835 D113 -3.13804 0.00001 0.00000 0.00003 0.00003 -3.13801 D114 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D115 0.00256 0.00001 0.00000 0.00003 0.00003 0.00258 D116 3.14091 0.00000 0.00000 0.00001 0.00001 3.14092 D117 -0.00218 -0.00001 0.00000 -0.00002 -0.00002 -0.00219 D118 3.13450 -0.00001 0.00000 -0.00004 -0.00004 3.13446 D119 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D120 -0.00382 -0.00001 0.00000 -0.00002 -0.00002 -0.00384 D121 3.11595 -0.00003 0.00000 -0.00009 -0.00009 3.11586 D122 -0.00210 -0.00000 0.00000 -0.00001 -0.00001 -0.00210 D123 -0.02083 -0.00002 0.00000 -0.00006 -0.00006 -0.02090 D124 -3.13888 0.00001 0.00000 0.00002 0.00002 -3.13887 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.032001 0.000006 NO RMS Displacement 0.003163 0.000004 NO Predicted change in Energy=-9.728869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897753 8.119513 6.742983 2 9 0 -1.900785 10.864636 2.929773 3 9 0 2.410013 9.422850 -0.037117 4 8 0 1.156292 8.359729 4.464504 5 7 0 1.100642 11.258558 4.975346 6 7 0 2.324067 11.013302 5.513121 7 7 0 2.380276 12.865546 4.191142 8 7 0 -0.471246 7.313319 6.518953 9 7 0 3.581578 4.005613 12.048474 10 6 0 3.044231 12.007283 5.010035 11 6 0 1.159014 12.355269 4.192133 12 6 0 -0.011619 10.356887 5.181990 13 6 0 0.015385 9.148974 4.210550 14 6 0 -1.285430 8.303719 4.403102 15 6 0 -1.282402 7.075951 3.493004 16 6 0 -1.428473 7.885394 5.836565 17 6 0 -2.150505 7.399360 8.104809 18 6 0 -0.857275 7.033292 7.812876 19 6 0 2.834676 4.515166 11.338017 20 6 0 0.087185 6.390357 8.727409 21 6 0 -0.211273 6.234826 10.090930 22 6 0 0.682595 5.620674 10.949612 23 6 0 1.910495 5.146144 10.458991 24 6 0 2.222052 5.299127 9.099027 25 6 0 1.318119 5.914072 8.249236 26 6 0 0.128195 9.638944 2.776352 27 6 0 1.230751 9.294193 1.992635 28 6 0 1.333848 9.773295 0.695632 29 6 0 0.375302 10.597616 0.126147 30 6 0 -0.726049 10.952661 0.897697 31 6 0 -0.826886 10.473112 2.193537 32 1 0 4.092063 12.117492 5.254053 33 1 0 0.294161 12.742082 3.669645 34 1 0 0.995787 7.911752 5.314932 35 1 0 -2.138391 8.938239 4.144841 36 1 0 -2.699656 7.272375 9.026607 37 1 0 -1.149569 6.607226 10.489618 38 1 0 0.442281 5.507839 12.001269 39 1 0 3.169698 4.933004 8.718597 40 1 0 1.556810 6.026890 7.197329 41 1 0 2.002091 8.654799 2.402652 42 1 0 0.491516 10.952570 -0.891181 43 1 0 -1.504164 11.599469 0.508994 44 1 0 -0.933645 10.929421 5.060882 45 1 0 0.038726 9.996977 6.212204 46 1 0 -0.407922 6.453785 3.697676 47 1 0 -2.180291 6.474900 3.652416 48 1 0 -1.253873 7.374807 2.441960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803146 0.000000 3 F 8.708663 5.428090 0.000000 4 O 4.656656 4.239774 4.792351 0.000000 5 N 5.381942 3.653507 5.496277 2.944022 0.000000 6 N 6.095407 4.954308 5.774258 3.082977 1.358721 7 N 7.542831 4.891030 5.452633 4.677099 2.198829 8 N 2.566724 5.247632 7.465509 2.822164 4.518679 9 N 9.330281 12.659116 13.295884 9.075073 10.430216 10 C 7.309243 5.485099 5.705722 4.143256 2.083106 11 C 6.395766 3.630139 5.296284 4.004814 1.348928 12 C 3.971437 2.983159 5.828876 2.422281 1.446663 13 C 3.994919 2.873255 4.883843 1.410344 2.492597 14 C 2.847553 3.017890 5.884241 2.443136 3.840817 15 C 3.776340 3.879918 5.621709 2.922178 5.036908 16 C 1.742180 4.189081 7.183166 2.964549 4.303063 17 C 1.712183 6.233097 9.549020 5.010892 5.937752 18 C 2.547174 6.293870 8.832187 4.126194 5.453245 19 C 8.183300 11.551577 12.395941 8.052503 9.432062 20 C 3.979671 7.588397 9.560776 4.815991 6.229321 21 C 4.688067 8.693202 10.936725 6.167829 7.288909 22 C 6.062905 9.924254 11.753668 7.055737 8.225105 23 C 6.765271 10.193926 11.344955 6.843231 8.251534 24 C 6.302216 9.275364 10.025445 5.655257 7.333289 25 C 4.990625 7.947711 9.064623 4.509059 6.271298 26 C 5.215284 2.375419 3.628911 2.354407 2.899030 27 C 6.402360 3.626435 2.350979 2.643653 3.573825 28 C 7.563854 4.079861 1.348281 4.029156 4.536116 29 C 7.786937 3.621076 2.355159 4.943625 4.947494 30 C 6.849116 2.348848 3.612351 4.794644 4.478570 31 C 5.524977 1.359630 4.068953 3.681939 3.474299 32 H 8.188912 6.548752 6.171455 4.833521 3.124747 33 H 6.403270 2.981611 5.406867 4.536529 2.134505 34 H 4.152367 4.774792 5.738281 0.974511 3.365624 35 H 2.827947 2.289946 6.197708 3.360326 4.070006 36 H 2.443732 7.121371 10.624704 6.071528 6.837005 37 H 4.402321 8.708681 11.463442 6.685077 7.556820 38 H 6.754720 10.792463 12.811011 8.089864 9.103175 39 H 7.132380 9.716200 9.869061 5.821817 7.635807 40 H 4.942533 7.319207 8.037270 3.615368 5.702249 41 H 6.567608 4.515936 2.590130 2.248038 3.769739 42 H 8.820080 4.508938 2.598096 5.987330 5.905998 43 H 7.274256 2.560753 4.511838 5.763679 5.181654 44 H 3.818738 2.341192 6.280079 3.365534 2.062516 45 H 3.525550 3.910101 6.708699 2.642724 2.061327 46 H 4.271744 4.719525 5.541189 2.582133 5.195579 47 H 3.573669 4.457591 6.585890 3.917251 5.949626 48 H 4.664303 3.582648 4.874870 3.296915 5.200510 6 7 8 9 10 6 N 0.000000 7 N 2.276311 0.000000 8 N 4.745034 6.661614 0.000000 9 N 9.664362 11.902908 7.611959 0.000000 10 C 1.326548 1.359425 6.055469 10.670291 0.000000 11 C 2.214325 1.323580 5.787322 11.717836 2.084251 12 C 2.448664 3.605039 3.355895 10.019898 3.477297 13 C 3.240745 4.405223 2.989174 10.030202 4.240639 14 C 4.647844 5.855988 2.473986 10.030613 5.729810 15 C 5.708785 6.886364 3.141765 10.309285 6.733437 16 C 4.895915 6.481966 1.307366 8.873620 6.138257 17 C 6.308663 8.107031 2.311332 7.741240 7.602359 18 C 5.590196 7.590380 1.379011 6.841824 6.915074 19 C 8.741619 11.000597 6.479365 1.149894 9.809133 20 C 6.058622 8.231892 2.457841 5.378407 7.356143 21 C 7.086475 9.246084 3.740288 4.815297 8.350753 22 C 7.831366 10.052223 4.881305 3.495715 9.035744 23 C 7.684804 9.954686 5.088540 2.572895 8.834688 24 C 6.746920 9.020148 4.238822 3.495816 7.899063 25 C 5.873705 8.119069 2.855451 4.816604 7.113305 26 C 3.768371 4.181442 4.446900 11.385628 4.370541 27 C 4.067492 4.348494 5.225725 11.602386 4.444577 28 C 5.072115 4.782846 6.574261 12.930796 5.150746 29 C 5.743689 5.068294 7.236796 13.995592 5.741315 30 C 5.532542 4.914790 6.701361 13.825952 5.677900 31 C 4.608682 4.472142 5.368425 12.585026 5.027115 32 H 2.100514 2.149321 6.745653 10.593741 1.081501 33 H 3.241544 2.153852 6.178663 12.543436 3.146341 34 H 3.379826 5.264958 1.989969 8.202733 4.589386 35 H 5.107995 5.987005 3.325078 10.932349 6.084994 36 H 7.181707 8.970562 3.354969 7.697877 8.458395 37 H 7.499679 9.554955 4.089605 5.619802 8.762101 38 H 8.714775 10.903658 5.843807 3.480531 9.893951 39 H 6.925330 9.167675 4.874506 3.481061 7.988405 40 H 5.318792 7.515482 2.495618 5.631949 6.539249 41 H 3.916787 4.590437 4.986070 10.823659 4.373060 42 H 6.661608 5.749513 8.311507 15.008111 6.515606 43 H 6.327735 5.500003 7.453697 14.720429 6.411986 44 H 3.290022 3.935365 3.926318 10.823715 4.121634 45 H 2.597002 4.218559 2.748851 9.083518 3.810460 46 H 5.616832 7.009153 2.949985 9.573165 6.669406 47 H 6.659472 7.869520 3.441049 10.478087 7.729555 48 H 5.955865 6.812847 4.151886 11.270234 6.821183 11 12 13 14 15 11 C 0.000000 12 C 2.518675 0.000000 13 C 3.404196 1.550316 0.000000 14 C 4.736546 2.538654 1.563218 0.000000 15 C 5.858369 3.902833 2.548833 1.528300 0.000000 16 C 5.420242 2.923050 2.515011 1.500090 2.483710 17 C 7.129024 4.675968 4.787221 3.907538 4.703929 18 C 6.745268 4.322381 4.267833 3.663858 4.340950 19 C 10.739586 8.951188 8.956638 8.911871 9.222374 20 C 7.569525 5.321007 5.293121 4.923885 5.453880 21 C 8.610071 6.413185 6.566772 6.146992 6.737020 22 C 9.552239 7.495273 7.636035 7.343612 7.847296 23 C 9.581739 7.661143 7.658792 7.540424 7.902134 24 C 8.660070 6.775943 6.602114 6.586480 6.845860 25 C 7.614093 5.560109 5.335981 5.223181 5.543863 26 C 3.231941 2.514375 1.519777 2.535247 3.012027 27 C 3.770029 3.583962 2.533249 3.622507 3.672552 28 C 4.350020 4.719986 3.805624 4.771332 4.684626 29 C 4.498420 5.076337 4.348615 5.129556 5.146438 30 C 4.046489 4.384121 3.844217 4.429184 4.698300 31 C 3.388317 3.099842 2.555602 3.130289 3.665625 32 H 3.128417 4.465997 5.149787 6.647286 7.576497 33 H 1.081937 2.840747 3.644273 4.767823 5.884029 34 H 4.586084 2.647872 1.926543 2.487775 3.034490 35 H 4.748811 2.758876 2.165058 1.094010 2.150750 36 H 8.006078 5.614343 5.838448 4.943733 5.715589 37 H 8.833338 6.597409 6.873448 6.319985 7.013555 38 H 10.410745 8.379848 8.610192 8.278530 8.821796 39 H 8.923102 7.214352 6.931564 7.059276 7.191678 40 H 7.016967 5.026971 4.587401 4.590205 4.783689 41 H 4.196010 3.831038 2.731246 3.864305 3.803882 42 H 5.315373 6.123021 5.432064 6.180889 6.115230 43 H 4.607522 5.060493 4.692064 5.106260 5.423624 44 H 2.677123 1.092060 2.189455 2.729604 4.174817 45 H 3.301102 1.092434 2.173999 2.809513 4.203787 46 H 6.125951 4.194574 2.776017 2.165618 1.092564 47 H 6.783877 4.702399 3.504736 2.169996 1.092190 48 H 5.804320 4.236008 2.808308 2.170243 1.093079 16 17 18 19 20 16 C 0.000000 17 C 2.429505 0.000000 18 C 2.226690 1.375382 0.000000 19 C 7.732972 6.604865 5.691932 0.000000 20 C 3.590172 2.532385 1.463469 4.228513 0.000000 21 C 4.722878 3.010222 2.498879 3.713524 1.404442 22 C 5.977359 4.391251 3.769059 2.450400 2.425925 23 C 6.326059 5.206811 4.268935 1.423001 2.805513 24 C 5.537036 4.951637 3.760821 2.450097 2.426219 25 C 4.153415 3.776015 2.485036 3.714492 1.403814 26 C 3.855263 6.212944 5.755619 10.338291 6.780123 27 C 4.881800 7.237538 6.583823 10.618278 7.422747 28 C 6.133822 8.524799 7.934973 11.964981 8.803855 29 C 6.574087 8.959218 8.562093 12.990409 9.579443 30 C 5.856102 8.160728 7.949740 12.771859 9.098370 31 C 4.508862 6.792868 6.588645 11.511979 7.758601 32 H 6.980422 8.328100 7.542719 9.817892 7.804058 33 H 5.590208 7.361505 7.147199 11.529974 8.122082 34 H 2.479885 4.236168 3.231912 7.155128 3.845152 35 H 2.115277 4.248487 4.327188 9.799834 5.696035 36 H 3.488276 1.080464 2.219160 6.601034 2.938360 37 H 4.833467 2.704933 2.726154 4.579379 2.163787 38 H 6.867027 5.048048 4.643112 2.673735 3.409266 39 H 6.177855 5.896118 4.631204 2.673610 3.409668 40 H 3.770628 4.056031 2.686922 4.589504 2.152452 41 H 4.914520 7.164829 6.330543 9.882838 6.985492 42 H 7.639142 10.026636 9.640570 14.017270 10.653381 43 H 6.494851 8.703739 8.638004 13.648465 9.859491 44 H 3.180037 4.817424 4.770652 9.733721 5.923564 45 H 2.598568 3.888740 3.485454 8.008842 4.397306 46 H 2.768731 4.832549 4.180026 8.523350 5.054440 47 H 2.706517 4.547452 4.401318 9.383972 5.559150 48 H 3.437226 5.733447 5.396356 10.199687 6.501880 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413006 1.404858 0.000000 24 C 2.789350 2.428576 1.403557 0.000000 25 C 2.415318 2.789624 2.413222 1.384702 0.000000 26 C 8.075042 9.124474 9.076607 7.949495 6.726295 27 C 8.776191 9.696527 9.452382 8.212432 7.111814 28 C 10.157745 11.082080 10.819715 9.561597 8.482381 29 C 10.893801 11.916869 11.783167 10.582866 9.423855 30 C 10.345940 11.465398 11.492838 10.388241 9.143911 31 C 8.983922 10.123909 10.207231 9.151608 7.877650 32 H 8.747562 9.288299 8.969410 8.048035 7.426191 33 H 9.156023 10.191332 10.315330 9.412361 8.285099 34 H 5.203771 6.090710 5.911566 4.759087 3.564374 35 H 6.810154 8.078930 8.404876 7.536615 6.159472 36 H 2.898507 4.226782 5.275043 5.303034 4.311822 37 H 1.085373 2.131128 3.391120 3.874622 3.404300 38 H 2.145935 1.084650 2.159884 3.410887 3.874257 39 H 3.874145 3.411158 2.158701 1.084807 2.147356 40 H 3.397393 3.874131 3.396946 2.142112 1.084532 41 H 8.358520 9.165015 8.787698 7.493354 6.493222 42 H 11.973211 12.987302 12.827879 11.608637 10.469812 43 H 11.057326 12.228426 12.341302 11.285728 10.010013 44 H 6.918267 8.091487 8.406843 7.613491 6.355294 45 H 5.409324 6.481483 6.713367 5.930468 4.738824 46 H 6.400024 7.380642 7.266386 6.117565 4.897673 47 H 6.737146 7.885106 8.051682 7.101313 5.803805 48 H 7.803416 8.899833 8.902412 7.791473 6.517157 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408536 1.386501 0.000000 29 C 2.829081 2.431971 1.386589 0.000000 30 C 2.446411 2.788991 2.382207 1.390798 0.000000 31 C 1.395596 2.379932 2.720705 2.394756 1.385401 32 H 5.290978 5.176386 5.820843 6.513044 6.599156 33 H 3.233417 3.946835 4.328903 4.142668 3.453484 34 H 3.190658 3.606107 4.991749 5.875573 5.632389 35 H 2.738824 4.013702 4.964958 5.022159 4.073886 36 H 7.256933 8.307382 9.587956 9.986530 9.138862 37 H 8.385611 9.224122 10.588367 11.209369 10.538838 38 H 10.112555 10.729907 12.116370 12.920094 12.421770 39 H 8.167429 8.247305 9.548127 10.664271 10.610353 40 H 5.884974 6.153895 7.507152 8.502300 8.316251 41 H 2.149345 1.082546 2.147441 3.406385 3.871409 42 H 3.912597 3.407797 2.148997 1.083723 2.163920 43 H 3.413087 3.872369 3.379949 2.163948 1.083934 44 H 2.830531 4.095450 5.053074 5.116155 4.168422 45 H 3.455615 4.440675 5.670974 6.124879 5.453641 46 H 3.358794 3.695988 4.802622 5.526354 5.308575 47 H 4.013449 4.726361 5.654304 5.996867 5.454689 48 H 2.673621 3.171638 3.936840 4.289953 3.932478 31 32 33 34 35 31 C 0.000000 32 H 6.022192 0.000000 33 H 2.929824 4.162274 0.000000 34 H 4.430102 5.222919 5.150859 0.000000 35 H 2.807751 7.082129 4.540082 3.499409 0.000000 36 H 7.774499 9.156133 8.220565 5.276517 5.188618 37 H 9.158283 9.233032 9.286164 5.751671 6.831367 38 H 11.065998 10.125875 11.035043 7.126869 8.952707 39 H 9.446792 8.029364 9.733568 5.018343 8.070747 40 H 7.105549 6.877446 7.689776 2.722291 5.607865 41 H 3.369436 4.948607 4.607406 3.169564 4.501016 42 H 3.388738 7.216986 4.903309 6.929409 6.027890 43 H 2.136602 7.355385 3.811725 6.553323 4.550139 44 H 2.905388 5.167840 2.593991 3.590763 2.501069 45 H 4.138318 4.673776 3.750395 2.463581 3.183513 46 H 4.311954 7.399307 6.327431 2.590672 3.060554 47 H 4.466064 8.587579 6.738010 3.862121 2.512424 48 H 3.137439 7.679841 5.719376 3.688258 2.475176 36 37 38 39 40 36 H 0.000000 37 H 2.232844 0.000000 38 H 4.672683 2.455143 0.000000 39 H 6.325886 4.959395 4.306411 0.000000 40 H 4.797395 4.301215 4.958773 2.472296 0.000000 41 H 8.239799 8.917653 10.221047 7.423356 5.485718 42 H 11.049431 12.292183 13.995099 11.651424 9.530015 43 H 9.628222 11.165172 13.151767 11.562193 9.228056 44 H 5.676245 6.942562 8.913792 8.134698 5.899287 45 H 4.779441 5.585581 7.336790 6.459784 4.363100 46 H 5.858297 6.834037 8.400435 6.349944 4.036085 47 H 5.457805 6.915724 8.804342 7.527683 5.170402 48 H 6.742281 8.084853 9.886500 8.057701 5.685979 41 42 43 44 45 41 H 0.000000 42 H 4.290796 0.000000 43 H 4.954881 2.522242 0.000000 44 H 4.567126 6.120349 4.636177 0.000000 45 H 4.490984 7.181662 6.121690 1.772146 0.000000 46 H 3.511368 6.488888 6.152032 4.708081 4.367671 47 H 4.879158 6.916094 6.049748 4.835355 4.886878 48 H 3.498746 5.191975 4.652609 4.426802 4.770884 46 47 48 46 H 0.000000 47 H 1.773073 0.000000 48 H 1.772212 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395945 0.0704154 0.0647250 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0943138995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000696 0.000213 -0.000279 Rot= 1.000000 0.000002 0.000014 0.000020 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2905 2410. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1406 587. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900824 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016511 -0.000014300 -0.000069447 2 9 0.000013132 0.000026088 0.000011273 3 9 0.000003233 0.000004678 -0.000000047 4 8 -0.000053578 -0.000045298 0.000094325 5 7 -0.000221467 0.000365303 0.000397138 6 7 0.000048256 -0.000090276 -0.000152130 7 7 0.000010391 -0.000019177 -0.000031642 8 7 0.000003402 0.000043116 0.000032957 9 7 0.030609098 -0.020906867 0.029096777 10 6 0.000023527 -0.000056906 -0.000080219 11 6 -0.000010422 0.000037940 0.000056021 12 6 0.000000060 -0.000119869 -0.000241009 13 6 0.000051571 0.000081144 0.000002322 14 6 -0.000011649 -0.000109785 -0.000131545 15 6 -0.000035518 0.000033598 -0.000035782 16 6 0.000000797 0.000056928 -0.000003882 17 6 0.000048392 -0.000031945 -0.000002643 18 6 -0.000078364 0.000020067 -0.000010784 19 6 -0.029763282 0.020361378 -0.028303134 20 6 0.000139432 -0.000071785 0.000116239 21 6 -0.000088538 0.000096762 -0.000228884 22 6 0.000597708 -0.000234158 -0.000199147 23 6 -0.001025197 0.000674516 -0.000987994 24 6 -0.000118492 -0.000083024 0.000663940 25 6 -0.000217180 0.000122189 -0.000069405 26 6 0.000057625 -0.000137056 -0.000037770 27 6 -0.000048876 -0.000077382 -0.000031469 28 6 0.000003273 0.000012459 0.000005313 29 6 0.000002592 0.000004241 0.000001295 30 6 -0.000001779 0.000003323 0.000001870 31 6 0.000049483 0.000073372 0.000026140 32 1 -0.000001514 0.000004621 0.000003151 33 1 0.000018976 -0.000046693 -0.000064942 34 1 0.000013948 0.000033696 0.000035192 35 1 0.000006606 0.000050590 0.000084314 36 1 0.000010206 0.000009309 0.000002093 37 1 -0.000028553 -0.000004144 -0.000021545 38 1 0.000001440 -0.000003639 0.000024248 39 1 0.000021212 -0.000013180 -0.000005969 40 1 -0.000022744 0.000002262 -0.000016773 41 1 0.000001992 0.000004513 0.000001191 42 1 -0.000006324 -0.000006819 -0.000003079 43 1 -0.000000170 0.000002763 0.000001503 44 1 -0.000059816 -0.000086175 0.000064027 45 1 0.000081217 0.000035393 0.000008874 46 1 -0.000009298 -0.000009712 0.000015214 47 1 -0.000011841 0.000011246 -0.000013723 48 1 0.000013544 -0.000003306 -0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.030609098 RMS 0.005481245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122671 RMS 0.002924149 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315316 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 -0.00004 0.00000 -0.00004 -0.00004 3.29220 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56933 0.00000 0.00000 0.00000 0.00000 2.56933 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84156 0.00001 0.00000 0.00001 0.00001 1.84157 R7 2.56761 0.00000 0.00000 0.00000 0.00000 2.56761 R8 2.54910 0.00000 0.00000 0.00000 0.00000 2.54910 R9 2.73380 0.00000 0.00000 0.00000 0.00000 2.73380 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56894 -0.00000 0.00000 -0.00000 -0.00000 2.56894 R12 2.50120 0.00000 0.00000 0.00000 0.00000 2.50121 R13 2.47056 0.00004 0.00000 0.00004 0.00004 2.47060 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60596 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R18 2.92967 -0.00000 0.00000 -0.00000 -0.00000 2.92967 R19 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95405 -0.00001 0.00000 -0.00001 -0.00001 2.95405 R22 2.87196 0.00000 0.00000 0.00000 0.00000 2.87196 R23 2.88807 -0.00000 0.00000 -0.00000 -0.00000 2.88807 R24 2.83476 0.00000 0.00000 0.00000 0.00000 2.83476 R25 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05108 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63729 0.00000 0.00000 0.00000 0.00000 2.63730 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04572 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85579 -0.00001 0.00000 -0.00001 -0.00001 1.85578 A3 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A4 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A5 2.24330 -0.00001 0.00000 -0.00001 -0.00001 2.24329 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95373 0.00004 0.00000 0.00004 0.00004 1.95378 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14693 -0.00000 0.00000 -0.00000 -0.00000 2.14693 A12 1.93243 0.00000 0.00000 0.00000 0.00000 1.93244 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96354 0.00001 0.00000 0.00001 0.00001 1.96355 A16 1.88234 -0.00001 0.00000 -0.00001 -0.00001 1.88233 A17 1.88033 0.00001 0.00000 0.00002 0.00002 1.88035 A18 1.93232 0.00001 0.00000 0.00001 0.00001 1.93232 A19 1.91073 -0.00001 0.00000 -0.00001 -0.00001 1.91071 A20 1.89253 -0.00001 0.00000 -0.00001 -0.00001 1.89253 A21 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A22 1.92665 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86533 -0.00000 0.00000 -0.00000 -0.00000 1.86533 A24 1.90669 -0.00001 0.00000 -0.00002 -0.00002 1.90668 A25 1.91923 0.00002 0.00000 0.00002 0.00002 1.91925 A26 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A27 1.93841 0.00001 0.00000 0.00001 0.00001 1.93841 A28 1.92607 -0.00001 0.00000 -0.00002 -0.00002 1.92605 A29 1.88189 -0.00001 0.00000 -0.00001 -0.00001 1.88188 A30 1.92326 0.00001 0.00000 0.00001 0.00001 1.92327 A31 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A32 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A33 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A34 1.93216 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93158 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89118 0.00000 0.00000 0.00000 0.00000 1.89118 A38 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88836 A39 1.98748 -0.00001 0.00000 -0.00002 -0.00002 1.98746 A40 2.14137 0.00002 0.00000 0.00002 0.00002 2.14139 A41 2.15434 -0.00000 0.00000 -0.00000 -0.00000 2.15433 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10156 -0.00001 0.00000 -0.00001 -0.00001 2.10155 A44 2.24939 -0.00002 0.00000 -0.00002 -0.00002 2.24938 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20322 0.00004 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09710 -0.00002 0.00000 -0.00002 -0.00002 2.09709 A53 2.07480 0.00004 0.00000 0.00004 0.00004 2.07484 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10005 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10004 A63 2.11068 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A67 2.13648 0.00001 0.00000 0.00001 0.00001 2.13649 A68 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 A69 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08978 -0.00000 0.00000 -0.00000 -0.00000 2.08978 A71 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A72 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A79 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07890 0.00000 0.00000 0.00000 0.00000 2.07890 A82 2.05364 -0.00000 0.00000 -0.00000 -0.00000 2.05364 A83 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A84 3.14151 0.00003 0.00000 0.00004 0.00004 3.14155 A85 3.14121 0.00005 0.00000 0.00005 0.00005 3.14126 D1 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D2 3.13983 -0.00003 0.00000 -0.00003 -0.00003 3.13980 D3 0.00476 0.00000 0.00000 0.00000 0.00000 0.00476 D4 -3.12017 -0.00000 0.00000 -0.00000 -0.00000 -3.12017 D5 1.24828 -0.00004 0.00000 -0.00005 -0.00005 1.24823 D6 -0.85387 -0.00003 0.00000 -0.00003 -0.00003 -0.85389 D7 -2.95468 -0.00002 0.00000 -0.00002 -0.00002 -2.95470 D8 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D9 3.06841 -0.00013 0.00000 -0.00014 -0.00014 3.06827 D10 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D11 -3.13003 -0.00009 0.00000 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0.00000 -0.00000 -0.00000 0.00303 D86 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D87 -3.12757 -0.00001 0.00000 -0.00001 -0.00001 -3.12758 D88 0.00882 -0.00001 0.00000 -0.00001 -0.00001 0.00882 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D91 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D92 -3.13617 -0.00000 0.00000 -0.00000 -0.00000 -3.13618 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D95 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D96 -3.14132 0.00001 0.00000 0.00001 0.00001 -3.14131 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13538 0.00001 0.00000 0.00001 0.00001 -3.13537 D99 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D100 0.00419 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11667 0.00002 0.00000 0.00002 0.00002 -3.11665 D102 0.02302 0.00001 0.00000 0.00001 0.00001 0.02303 D103 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D104 3.13431 -0.00001 0.00000 -0.00001 -0.00001 3.13430 D105 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D106 3.11658 -0.00002 0.00000 -0.00002 -0.00002 3.11656 D107 -3.11176 0.00003 0.00000 0.00003 0.00003 -3.11173 D108 0.00589 0.00001 0.00000 0.00001 0.00001 0.00589 D109 -3.14126 -0.00001 0.00000 -0.00001 -0.00001 -3.14127 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D112 -3.13835 0.00001 0.00000 0.00001 0.00001 -3.13835 D113 -3.13801 0.00001 0.00000 0.00001 0.00001 -3.13800 D114 0.00033 0.00000 0.00000 0.00001 0.00001 0.00033 D115 0.00258 0.00001 0.00000 0.00001 0.00001 0.00259 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D118 3.13446 -0.00001 0.00000 -0.00001 -0.00001 3.13445 D119 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14049 D120 -0.00384 -0.00001 0.00000 -0.00001 -0.00001 -0.00385 D121 3.11586 -0.00002 0.00000 -0.00003 -0.00003 3.11584 D122 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D123 -0.02090 -0.00002 0.00000 -0.00002 -0.00002 -0.02091 D124 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13886 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031561 0.000006 NO RMS Displacement 0.003153 0.000004 NO Predicted change in Energy=-1.755774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898327 8.120002 6.742370 2 9 0 -1.900688 10.865224 2.929183 3 9 0 2.410189 9.422690 -0.037231 4 8 0 1.155909 8.359967 4.464316 5 7 0 1.100305 11.258894 4.975016 6 7 0 2.323745 11.013575 5.512731 7 7 0 2.380008 12.865772 4.190688 8 7 0 -0.471851 7.313700 6.518573 9 7 0 3.598279 3.993512 12.065053 10 6 0 3.043949 12.007491 5.009572 11 6 0 1.158712 12.355574 4.191761 12 6 0 -0.011963 10.357219 5.181613 13 6 0 0.015090 9.149286 4.210200 14 6 0 -1.285801 8.304126 4.402626 15 6 0 -1.282787 7.076360 3.492527 16 6 0 -1.428999 7.885832 5.836083 17 6 0 -2.151200 7.399780 8.104273 18 6 0 -0.857972 7.033652 7.812471 19 6 0 2.834235 4.514893 11.338276 20 6 0 0.086445 6.390625 8.727096 21 6 0 -0.212007 6.235027 10.090508 22 6 0 0.681951 5.620739 10.949219 23 6 0 1.909647 5.146256 10.458791 24 6 0 2.221187 5.299266 9.099106 25 6 0 1.317323 5.914313 8.249106 26 6 0 0.128104 9.639187 2.775994 27 6 0 1.230689 9.294253 1.992398 28 6 0 1.333996 9.773309 0.695394 29 6 0 0.375634 10.597759 0.125789 30 6 0 -0.725742 10.952993 0.897217 31 6 0 -0.826786 10.473491 2.193059 32 1 0 4.091801 12.117641 5.253535 33 1 0 0.293878 12.742379 3.669237 34 1 0 0.995271 7.912051 5.314759 35 1 0 -2.138688 8.938718 4.144286 36 1 0 -2.700434 7.272811 9.026020 37 1 0 -1.150315 6.607425 10.489196 38 1 0 0.441593 5.507857 12.000875 39 1 0 3.168861 4.933102 8.718747 40 1 0 1.556133 6.027127 7.197220 41 1 0 2.001895 8.654758 2.402513 42 1 0 0.492007 10.952670 -0.891536 43 1 0 -1.503714 11.599916 0.508420 44 1 0 -0.933980 10.929755 5.060453 45 1 0 0.038315 9.997314 6.211833 46 1 0 -0.408379 6.454120 3.697289 47 1 0 -2.180745 6.475388 3.651850 48 1 0 -1.254129 7.375208 2.441483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803324 0.000000 3 F 8.708635 5.428091 0.000000 4 O 4.656601 4.239779 4.792340 0.000000 5 N 5.381937 3.653268 5.496368 2.944093 0.000000 6 N 6.095475 4.954045 5.774120 3.082961 1.358721 7 N 7.542826 4.890597 5.452616 4.677132 2.198833 8 N 2.566709 5.247725 7.465424 2.822100 4.518717 9 N 9.357604 12.685550 13.317387 9.099577 10.454390 10 C 7.309296 5.484727 5.705530 4.143239 2.083109 11 C 6.395721 3.629762 5.296449 4.004893 1.348928 12 C 3.971423 2.983084 5.828936 2.422283 1.446665 13 C 3.994910 2.873264 4.883842 1.410343 2.492605 14 C 2.847550 3.018003 5.884204 2.443127 3.840806 15 C 3.776326 3.880032 5.621612 2.922201 5.036913 16 C 1.742159 4.189193 7.183113 2.964506 4.303065 17 C 1.712220 6.233267 9.548954 5.010810 5.937786 18 C 2.547218 6.294021 8.832112 4.126132 5.453317 19 C 8.184218 11.552447 12.396308 8.053117 9.432876 20 C 3.979792 7.588579 9.560681 4.815948 6.229451 21 C 4.688227 8.693385 10.936554 6.167706 7.289010 22 C 6.063191 9.924496 11.753456 7.055634 8.225261 23 C 6.765468 10.194128 11.344818 6.843229 8.251737 24 C 6.302395 9.275651 10.025518 5.655439 7.333598 25 C 4.990693 7.947874 9.064571 4.509093 6.271468 26 C 5.215299 2.375422 3.628914 2.354404 2.899021 27 C 6.402333 3.626436 2.350981 2.643645 3.573909 28 C 7.563854 4.079861 1.348283 4.029147 4.536158 29 C 7.786992 3.621077 2.355160 4.943618 4.947449 30 C 6.849216 2.348847 3.612352 4.794641 4.478445 31 C 5.525072 1.359631 4.068954 3.681938 3.474165 32 H 8.188995 6.548365 6.171125 4.833471 3.124750 33 H 6.403177 2.981192 5.407127 4.536605 2.134505 34 H 4.152279 4.774807 5.738277 0.974519 3.365683 35 H 2.827965 2.290097 6.197709 3.360318 4.069940 36 H 2.443758 7.121548 10.624640 6.071444 6.837040 37 H 4.402515 8.708944 11.463358 6.685002 7.556960 38 H 6.755016 10.792741 12.810827 8.089777 9.103352 39 H 7.132543 9.716452 9.869100 5.821990 7.636104 40 H 4.942593 7.319353 8.037197 3.615395 5.702399 41 H 6.567533 4.515938 2.590130 2.248027 3.769902 42 H 8.820141 4.508939 2.598096 5.987323 5.905949 43 H 7.274398 2.560752 4.511839 5.763677 5.181476 44 H 3.818666 2.341154 6.280214 3.365534 2.062510 45 H 3.525569 3.910088 6.708709 2.642676 2.061340 46 H 4.271711 4.719619 5.541063 2.582166 5.195629 47 H 3.573652 4.457729 6.585786 3.917269 5.949621 48 H 4.664304 3.582751 4.874775 3.296951 5.200497 6 7 8 9 10 6 N 0.000000 7 N 2.276312 0.000000 8 N 4.745119 6.661655 0.000000 9 N 9.687035 11.925049 7.638916 0.000000 10 C 1.326549 1.359424 6.055544 10.691630 0.000000 11 C 2.214323 1.323581 5.787339 11.741563 2.084250 12 C 2.448668 3.605037 3.355886 10.045515 3.477297 13 C 3.240687 4.405166 2.989160 10.055843 4.240557 14 C 4.647824 5.855910 2.474003 10.057257 5.729750 15 C 5.708761 6.886275 3.141799 10.335229 6.733359 16 C 4.895960 6.481949 1.307386 8.900772 6.138278 17 C 6.308783 8.107099 2.311292 7.768330 7.602483 18 C 5.590341 7.590484 1.379017 6.869140 6.915223 19 C 8.742451 11.001432 6.480205 1.176353 9.809969 20 C 6.058822 8.232068 2.457913 5.405653 7.356357 21 C 7.086650 9.246253 3.740291 4.841642 8.350959 22 C 7.831576 10.052444 4.881393 3.521068 9.035986 23 C 7.685078 9.954962 5.088680 2.600072 8.834997 24 C 6.747291 9.020521 4.239051 3.521110 7.899463 25 C 5.873935 8.119288 2.855551 4.842900 7.113553 26 C 3.768224 4.181301 4.446879 11.410626 4.370342 27 C 4.067380 4.348466 5.225657 11.625906 4.444425 28 C 5.071941 4.782734 6.574205 12.953848 5.150499 29 C 5.743447 5.068018 7.236778 14.019542 5.740958 30 C 5.532270 4.914403 6.701384 13.851068 5.677500 31 C 4.608444 4.471808 5.368457 12.610614 5.026778 32 H 2.100516 2.149320 6.745746 10.613285 1.081501 33 H 3.241542 2.153852 6.178642 12.567874 3.146340 34 H 3.379865 5.265015 1.989884 8.227823 4.589429 35 H 5.107933 5.986862 3.325097 10.959306 6.084885 36 H 7.181845 8.970649 3.354929 7.724203 8.458545 37 H 7.499898 9.555171 4.089620 5.644910 8.762354 38 H 8.715013 10.903916 5.843893 3.501717 9.894231 39 H 6.925670 9.168034 4.874710 3.502141 7.988777 40 H 5.318965 7.515654 2.495706 5.657009 6.539430 41 H 3.916766 4.590553 4.985961 10.846213 4.373037 42 H 6.661352 5.749218 8.311489 15.031700 6.515224 43 H 6.327429 5.499526 7.453746 14.745965 6.411531 44 H 3.290038 3.935374 3.926262 10.849758 4.121653 45 H 2.597060 4.218602 2.748844 9.109291 3.810522 46 H 5.616846 7.009124 2.950008 9.598300 6.669377 47 H 6.659463 7.869423 3.441102 10.504227 7.729489 48 H 5.955792 6.812706 4.151915 11.295787 6.821041 11 12 13 14 15 11 C 0.000000 12 C 2.518672 0.000000 13 C 3.404188 1.550315 0.000000 14 C 4.736490 2.538637 1.563215 0.000000 15 C 5.858323 3.902825 2.548835 1.528299 0.000000 16 C 5.420207 2.923026 2.514996 1.500092 2.483722 17 C 7.129037 4.675974 4.787211 3.907551 4.703929 18 C 6.745325 4.322412 4.267845 3.663903 4.340991 19 C 10.740407 8.951990 8.957380 8.912701 9.223164 20 C 7.569653 5.321091 5.293171 4.923981 5.453965 21 C 8.610180 6.413248 6.566773 6.147049 6.737044 22 C 9.552411 7.495402 7.636081 7.343739 7.847374 23 C 9.581954 7.661288 7.658883 7.540568 7.902263 24 C 8.660392 6.776180 6.602343 6.586735 6.846140 25 C 7.614267 5.560210 5.336069 5.223301 5.544003 26 C 3.231920 2.514397 1.519777 2.535241 3.011995 27 C 3.770154 3.584016 2.533247 3.622467 3.672465 28 C 4.350103 4.720033 3.805624 4.771310 4.684553 29 C 4.498361 5.076361 4.348618 5.129566 5.146410 30 C 4.046284 4.384116 3.844222 4.429226 4.698320 31 C 3.388104 3.099824 2.555607 3.130339 3.665658 32 H 3.128416 4.465998 5.149685 6.647221 7.576401 33 H 1.081937 2.840740 3.644267 4.767739 5.883950 34 H 4.586147 2.647848 1.926541 2.487770 3.034543 35 H 4.748685 2.758832 2.165050 1.094012 2.150752 36 H 8.006095 5.614350 5.838438 4.943741 5.715581 37 H 8.833489 6.597519 6.873502 6.320087 7.013617 38 H 10.410944 8.379998 8.610258 8.278672 8.821886 39 H 8.923418 7.214569 6.931774 7.059513 7.191947 40 H 7.017120 5.027056 4.587481 4.590323 4.783837 41 H 4.196237 3.831108 2.731242 3.864239 3.803762 42 H 5.315312 6.123045 5.432067 6.180901 6.115201 43 H 4.607226 5.060469 4.692070 5.106325 5.423676 44 H 2.677115 1.092059 2.189459 2.729550 4.174771 45 H 3.301116 1.092434 2.173988 2.809519 4.203797 46 H 6.125964 4.194585 2.776026 2.165615 1.092565 47 H 6.783809 4.702383 3.504736 2.169994 1.092191 48 H 5.804250 4.235998 2.808314 2.170247 1.093080 16 17 18 19 20 16 C 0.000000 17 C 2.429508 0.000000 18 C 2.226744 1.375368 0.000000 19 C 7.733855 6.605749 5.692789 0.000000 20 C 3.590288 2.532461 1.463539 4.229300 0.000000 21 C 4.722960 3.010357 2.498905 3.714213 1.404342 22 C 5.977534 4.391520 3.769201 2.450834 2.425939 23 C 6.326235 5.206977 4.269074 1.423719 2.805581 24 C 5.537283 4.951730 3.760951 2.450500 2.426228 25 C 4.153534 3.776009 2.485051 3.715154 1.403712 26 C 3.855252 6.212949 5.755629 10.338966 6.780156 27 C 4.881752 7.237487 6.583773 10.618807 7.422702 28 C 6.133791 8.524771 7.934937 11.965475 8.803815 29 C 6.574094 8.959250 8.562110 12.990991 9.579462 30 C 5.856146 8.160815 7.949808 12.772559 9.098453 31 C 4.508909 6.792954 6.588721 11.512730 7.758700 32 H 6.980459 8.328264 7.542901 9.818723 7.804307 33 H 5.590132 7.361475 7.147217 11.530789 8.122176 34 H 2.479828 4.236047 3.231820 7.155783 3.845094 35 H 2.115279 4.248527 4.327249 9.800698 5.696151 36 H 3.488272 1.080461 2.219136 6.601909 2.938419 37 H 4.833575 2.705080 2.726168 4.579986 2.163695 38 H 6.867207 5.048312 4.643237 2.673902 3.409258 39 H 6.178080 5.896196 4.631310 2.673725 3.409652 40 H 3.770740 4.056013 2.686918 4.590070 2.152355 41 H 4.914436 7.164722 6.330440 9.883275 6.985384 42 H 7.639151 10.026673 9.640586 14.017822 10.653395 43 H 6.494921 8.703870 8.638108 13.649217 9.859612 44 H 3.179955 4.817384 4.770639 9.734524 5.923617 45 H 2.598568 3.888765 3.485494 8.009653 4.397394 46 H 2.768736 4.832515 4.180037 8.524073 5.054487 47 H 2.706538 4.547466 4.401381 9.384812 5.559267 48 H 3.437241 5.733457 5.396398 10.200443 6.501959 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412980 1.404597 0.000000 24 C 2.789079 2.428067 1.403286 0.000000 25 C 2.415050 2.789353 2.413186 1.384830 0.000000 26 C 8.075030 9.124488 9.076657 7.949696 6.726358 27 C 8.776082 9.696414 9.452336 8.212570 7.111813 28 C 10.157644 11.081964 10.819654 9.561723 8.482375 29 C 10.893777 11.916845 11.783166 10.583030 9.423891 30 C 10.346000 11.465482 11.492917 10.388455 9.143997 31 C 8.983999 10.124022 10.207341 9.151843 7.877754 32 H 8.747813 9.288576 8.969766 8.048469 7.426470 33 H 9.156106 10.191491 10.315514 9.412648 8.285235 34 H 5.203625 6.090601 5.911579 4.759286 3.564417 35 H 6.810257 8.079115 8.405043 7.536867 6.159593 36 H 2.898690 4.227123 5.275218 5.303073 4.311785 37 H 1.085382 2.131284 3.391063 3.874360 3.404063 38 H 2.146036 1.084663 2.159621 3.410385 3.874000 39 H 3.873888 3.410655 2.158426 1.084820 2.147448 40 H 3.397154 3.873867 3.396874 2.142254 1.084538 41 H 8.358333 9.164808 8.787588 7.493449 6.493176 42 H 11.973182 12.987265 12.827863 11.608789 10.469840 43 H 11.057439 12.228572 12.341419 11.285963 10.010122 44 H 6.918321 8.091628 8.406969 7.613685 6.355354 45 H 5.409399 6.481629 6.713517 5.930678 4.738908 46 H 6.399985 7.380639 7.266475 6.117838 4.897803 47 H 6.737211 7.885242 8.051853 7.101610 5.803968 48 H 7.803436 8.899895 8.902523 7.791746 6.517289 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408538 1.386502 0.000000 29 C 2.829084 2.431970 1.386588 0.000000 30 C 2.446413 2.788990 2.382206 1.390799 0.000000 31 C 1.395597 2.379931 2.720704 2.394757 1.385402 32 H 5.290732 5.176147 5.820483 6.512582 6.598684 33 H 3.233445 3.947022 4.329083 4.142717 3.453350 34 H 3.190660 3.606104 4.991748 5.875576 5.632396 35 H 2.738837 4.013693 4.964971 5.022206 4.073963 36 H 7.256941 8.307334 9.587932 9.986570 9.138959 37 H 8.385668 9.224088 10.588351 11.209438 10.538989 38 H 10.112596 10.729821 12.116285 12.920105 12.421891 39 H 8.167605 8.247419 9.548221 10.664398 10.610530 40 H 5.885022 6.153876 7.507127 8.502317 8.316317 41 H 2.149345 1.082546 2.147440 3.406384 3.871408 42 H 3.912600 3.407797 2.148997 1.083723 2.163921 43 H 3.413089 3.872368 3.379948 2.163949 1.083934 44 H 2.830608 4.095561 5.053199 5.116270 4.168505 45 H 3.455620 4.440684 5.670984 6.124888 5.453645 46 H 3.358757 3.695883 4.802526 5.526304 5.308575 47 H 4.013419 4.726274 5.654230 5.996843 5.454721 48 H 2.673587 3.171550 3.936763 4.289919 3.932492 31 32 33 34 35 31 C 0.000000 32 H 6.021814 0.000000 33 H 2.929649 4.162273 0.000000 34 H 4.430110 5.222953 5.150900 0.000000 35 H 2.807829 7.082018 4.539921 3.499393 0.000000 36 H 7.774591 9.156336 8.220535 5.276393 5.188654 37 H 9.158440 9.233332 9.286291 5.751556 6.831522 38 H 11.066144 10.126197 11.035231 7.126770 8.952912 39 H 9.446995 8.029764 9.733853 5.018542 8.070981 40 H 7.105637 6.877636 7.689900 2.722345 5.607982 41 H 3.369436 4.948494 4.607663 3.169556 4.500982 42 H 3.388740 7.216479 4.903363 6.929411 6.027941 43 H 2.136603 7.354858 3.811472 6.553333 4.550241 44 H 2.905446 5.167865 2.593978 3.590713 2.500982 45 H 4.138319 4.673850 3.750398 2.463500 3.183507 46 H 4.311973 7.399256 6.327413 2.590753 3.060555 47 H 4.466106 8.587505 6.737896 3.862168 2.512421 48 H 3.137466 7.679666 5.719286 3.688321 2.475186 36 37 38 39 40 36 H 0.000000 37 H 2.233046 0.000000 38 H 4.673025 2.455279 0.000000 39 H 6.325922 4.959146 4.305891 0.000000 40 H 4.797354 4.301013 4.958522 2.472414 0.000000 41 H 8.239692 8.917536 10.220865 7.423432 5.485650 42 H 11.049478 12.292252 13.995099 11.651537 9.530022 43 H 9.628369 11.165382 13.151955 11.562389 9.228146 44 H 5.676207 6.942665 8.913957 8.134879 5.899338 45 H 4.779468 5.585699 7.336953 6.459968 4.363158 46 H 5.858254 6.834030 8.400440 6.350212 4.036229 47 H 5.457807 6.915816 8.804486 7.527973 5.170574 48 H 6.742285 8.084921 9.886579 8.057963 5.686116 41 42 43 44 45 41 H 0.000000 42 H 4.290795 0.000000 43 H 4.954880 2.522243 0.000000 44 H 4.567233 6.120469 4.636239 0.000000 45 H 4.490993 7.181671 6.121691 1.772139 0.000000 46 H 3.511221 6.488834 6.152061 4.708054 4.367687 47 H 4.879034 6.916070 6.049820 4.835284 4.886891 48 H 3.498637 5.191941 4.652654 4.426771 4.770889 46 47 48 46 H 0.000000 47 H 1.773075 0.000000 48 H 1.772214 1.770108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394428 0.0703639 0.0646726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2153846801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000477 -0.000260 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 910 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1278 224. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975465 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015278 -0.000045961 0.000008196 2 9 0.000012787 0.000022130 0.000012108 3 9 0.000000448 0.000005195 0.000002104 4 8 -0.000060785 -0.000051370 0.000104800 5 7 -0.000220767 0.000361038 0.000395473 6 7 0.000050344 -0.000091580 -0.000151380 7 7 0.000006065 -0.000020785 -0.000031335 8 7 0.000014869 0.000035503 0.000008564 9 7 -0.010082580 0.006859099 -0.009583558 10 6 0.000022049 -0.000057640 -0.000077150 11 6 -0.000008670 0.000038247 0.000049803 12 6 0.000002050 -0.000114362 -0.000239809 13 6 0.000060283 0.000085245 0.000002684 14 6 -0.000013498 -0.000101392 -0.000134815 15 6 -0.000037845 0.000024011 -0.000031187 16 6 0.000068044 0.000021572 0.000019621 17 6 -0.000019006 -0.000002899 -0.000003215 18 6 0.000023319 -0.000015978 0.000001383 19 6 0.009822763 -0.006652776 0.009325962 20 6 -0.000036215 0.000038195 -0.000036170 21 6 0.000031995 -0.000031855 0.000075062 22 6 -0.000191635 0.000082854 0.000066832 23 6 0.000326459 -0.000250633 0.000318466 24 6 0.000044275 0.000034938 -0.000217407 25 6 0.000076512 -0.000032988 0.000024025 26 6 0.000055865 -0.000134201 -0.000040036 27 6 -0.000047857 -0.000078761 -0.000029685 28 6 0.000005921 0.000011118 0.000004038 29 6 0.000001108 0.000004677 0.000002221 30 6 -0.000000700 0.000002672 0.000001483 31 6 0.000048949 0.000074379 0.000026550 32 1 -0.000001904 0.000004539 0.000003510 33 1 0.000017958 -0.000044438 -0.000062165 34 1 0.000025695 0.000040880 0.000020276 35 1 0.000006274 0.000049646 0.000085536 36 1 0.000003295 0.000012191 0.000005952 37 1 0.000000025 -0.000023446 0.000003157 38 1 0.000003573 0.000003041 -0.000007424 39 1 -0.000008198 -0.000001380 -0.000000659 40 1 0.000002478 -0.000013144 0.000002451 41 1 0.000002089 0.000004783 0.000000074 42 1 -0.000006364 -0.000006742 -0.000002812 43 1 -0.000000101 0.000002531 0.000001764 44 1 -0.000059626 -0.000085895 0.000063581 45 1 0.000083291 0.000038046 0.000010024 46 1 -0.000009866 -0.000008930 0.000014872 47 1 -0.000010709 0.000010596 -0.000014816 48 1 0.000012825 0.000000032 0.000003052 ------------------------------------------------------------------- Cartesian Forces: Max 0.010082580 RMS 0.001805221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510572 RMS 0.000962928 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316153 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29220 0.00001 0.00000 0.00005 0.00005 3.29225 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23556 R3 2.56933 0.00000 0.00000 0.00001 0.00001 2.56934 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84157 -0.00001 0.00000 -0.00002 -0.00002 1.84156 R7 2.56761 0.00000 0.00000 0.00001 0.00001 2.56762 R8 2.54910 0.00000 0.00000 0.00001 0.00001 2.54911 R9 2.73380 -0.00000 0.00000 -0.00001 -0.00001 2.73379 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56894 0.00000 0.00000 0.00000 0.00000 2.56894 R12 2.50121 -0.00000 0.00000 -0.00001 -0.00001 2.50120 R13 2.47060 -0.00001 0.00000 -0.00004 -0.00004 2.47056 R14 2.60596 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04456 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R18 2.92967 0.00000 0.00000 0.00001 0.00001 2.92968 R19 2.06369 -0.00000 0.00000 -0.00001 -0.00001 2.06369 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95405 0.00001 0.00000 0.00002 0.00002 2.95407 R22 2.87196 -0.00000 0.00000 -0.00001 -0.00001 2.87196 R23 2.88807 -0.00000 0.00000 -0.00001 -0.00001 2.88806 R24 2.83476 0.00000 0.00000 0.00000 0.00000 2.83476 R25 2.06738 0.00000 0.00000 0.00001 0.00001 2.06739 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06562 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05108 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R44 2.63730 -0.00000 0.00000 -0.00000 -0.00000 2.63729 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85578 0.00001 0.00000 0.00002 0.00002 1.85580 A3 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A4 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A5 2.24329 -0.00001 0.00000 -0.00003 -0.00003 2.24326 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77910 0.00000 0.00000 0.00000 0.00000 1.77910 A8 1.95378 -0.00001 0.00000 -0.00004 -0.00004 1.95374 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14693 -0.00000 0.00000 -0.00000 -0.00000 2.14692 A12 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A13 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96355 0.00000 0.00000 0.00002 0.00002 1.96356 A16 1.88233 -0.00001 0.00000 -0.00002 -0.00002 1.88231 A17 1.88035 0.00001 0.00000 0.00004 0.00004 1.88039 A18 1.93232 0.00001 0.00000 0.00003 0.00003 1.93235 A19 1.91071 -0.00001 0.00000 -0.00003 -0.00003 1.91068 A20 1.89253 -0.00001 0.00000 -0.00003 -0.00003 1.89250 A21 1.91482 -0.00000 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3.11584 -0.00002 0.00000 -0.00007 -0.00007 3.11577 D122 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00211 D123 -0.02091 -0.00002 0.00000 -0.00005 -0.00005 -0.02096 D124 -3.13886 0.00000 0.00000 0.00001 0.00001 -3.13885 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031950 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-9.711904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897728 8.119409 6.743068 2 9 0 -1.900149 10.865344 2.930021 3 9 0 2.410031 9.422063 -0.037029 4 8 0 1.156416 8.359909 4.464835 5 7 0 1.100334 11.259057 4.975273 6 7 0 2.324118 11.013850 5.512264 7 7 0 2.379453 12.865987 4.190096 8 7 0 -0.471151 7.313401 6.519138 9 7 0 3.581372 4.005060 12.048496 10 6 0 3.043947 12.007792 5.008625 11 6 0 1.158199 12.355700 4.191919 12 6 0 -0.011611 10.357060 5.182171 13 6 0 0.015513 9.149122 4.210760 14 6 0 -1.285310 8.303858 4.403284 15 6 0 -1.282342 7.076151 3.493115 16 6 0 -1.428361 7.885481 5.836733 17 6 0 -2.150541 7.399153 8.104872 18 6 0 -0.857268 7.033189 7.812994 19 6 0 2.834555 4.514792 11.338078 20 6 0 0.087156 6.390181 8.727514 21 6 0 -0.211421 6.234398 10.090981 22 6 0 0.682420 5.620186 10.949649 23 6 0 1.910402 5.145829 10.459065 24 6 0 2.222065 5.299039 9.099151 25 6 0 1.318162 5.914049 8.249375 26 6 0 0.128372 9.638913 2.776508 27 6 0 1.230794 9.293804 1.992761 28 6 0 1.333987 9.772836 0.695739 29 6 0 0.375663 10.597417 0.126258 30 6 0 -0.725541 10.952837 0.897845 31 6 0 -0.826465 10.473367 2.193706 32 1 0 4.091932 12.118042 5.251967 33 1 0 0.293086 12.742271 3.669688 34 1 0 0.995927 7.912077 5.315340 35 1 0 -2.138245 8.938454 4.145088 36 1 0 -2.699751 7.272047 9.026617 37 1 0 -1.149799 6.606626 10.489637 38 1 0 0.442016 5.507161 12.001265 39 1 0 3.169764 4.933031 8.718745 40 1 0 1.556929 6.027027 7.197503 41 1 0 2.001976 8.654218 2.402776 42 1 0 0.491942 10.952297 -0.891089 43 1 0 -1.503458 11.599895 0.509163 44 1 0 -0.933813 10.929349 5.061288 45 1 0 0.039018 9.997141 6.212371 46 1 0 -0.407906 6.453918 3.697777 47 1 0 -2.180277 6.475151 3.652464 48 1 0 -1.253774 7.375068 2.442091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803608 0.000000 3 F 8.708555 5.428085 0.000000 4 O 4.656637 4.239747 4.792338 0.000000 5 N 5.382099 3.652529 5.496639 2.944274 0.000000 6 N 6.095928 4.953228 5.773718 3.082861 1.358725 7 N 7.542964 4.889310 5.452535 4.677182 2.198834 8 N 2.566724 5.247866 7.465319 2.822112 4.518992 9 N 9.330283 12.659272 13.295709 9.075078 10.431036 10 C 7.309673 5.483600 5.704952 4.143130 2.083110 11 C 6.395707 3.628642 5.296916 4.005101 1.348932 12 C 3.971543 2.982803 5.829119 2.422285 1.446661 13 C 3.994980 2.873234 4.883844 1.410344 2.492618 14 C 2.847543 3.018236 5.884073 2.443145 3.840791 15 C 3.776249 3.880303 5.621284 2.922297 5.036928 16 C 1.742184 4.189409 7.182996 2.964500 4.303188 17 C 1.712182 6.233479 9.548902 5.010877 5.938134 18 C 2.547173 6.294159 8.832035 4.126171 5.453699 19 C 8.183303 11.551725 12.395749 8.052487 9.432811 20 C 3.979672 7.588636 9.560611 4.815971 6.229912 21 C 4.688074 8.693492 10.936627 6.167843 7.289607 22 C 6.062912 9.924504 11.753553 7.055747 8.225854 23 C 6.765273 10.194099 11.344770 6.843215 8.252257 24 C 6.302214 9.275482 10.025191 5.655212 7.333926 25 C 4.990621 7.947853 9.064372 4.509006 6.271866 26 C 5.215340 2.375415 3.628910 2.354395 2.898990 27 C 6.402290 3.626431 2.350979 2.643642 3.574160 28 C 7.563824 4.079857 1.348281 4.029141 4.536283 29 C 7.787027 3.621077 2.355159 4.943609 4.947309 30 C 6.849332 2.348851 3.612350 4.794628 4.478059 31 C 5.525210 1.359634 4.068947 3.681921 3.473756 32 H 8.189493 6.547192 6.170136 4.833259 3.124752 33 H 6.402953 2.979973 5.407865 4.536815 2.134508 34 H 4.152342 4.774808 5.738258 0.974510 3.365832 35 H 2.827923 2.290411 6.197645 3.360319 4.069742 36 H 2.443730 7.121772 10.624600 6.071518 6.837418 37 H 4.402334 8.709047 11.463410 6.685123 7.557540 38 H 6.754729 10.792744 12.810935 8.089889 9.103969 39 H 7.132374 9.716259 9.868748 5.821753 7.636408 40 H 4.942524 7.319296 8.036946 3.615276 5.702712 41 H 6.567439 4.515933 2.590125 2.248038 3.770396 42 H 8.820174 4.508941 2.598095 5.987313 5.905798 43 H 7.274568 2.560758 4.511838 5.763660 5.180931 44 H 3.818522 2.340982 6.280608 3.365536 2.062488 45 H 3.525903 3.909983 6.708757 2.642535 2.061367 46 H 4.271636 4.719843 5.540706 2.582302 5.195782 47 H 3.573535 4.458048 6.585406 3.917369 5.949621 48 H 4.664228 3.583002 4.874392 3.297033 5.200405 6 7 8 9 10 6 N 0.000000 7 N 2.276313 0.000000 8 N 4.745592 6.661951 0.000000 9 N 9.665721 11.904415 7.611956 0.000000 10 C 1.326547 1.359426 6.055978 10.672036 0.000000 11 C 2.214326 1.323578 5.787530 11.718821 2.084249 12 C 2.448666 3.605013 3.355967 10.020172 3.477279 13 C 3.240490 4.404966 2.989200 10.030295 4.240282 14 C 4.647780 5.855678 2.474004 10.030629 5.729575 15 C 5.708677 6.885981 3.141836 10.309310 6.733100 16 C 4.896230 6.481998 1.307364 8.873617 6.138465 17 C 6.309534 8.107564 2.311332 7.741244 7.603223 18 C 5.591086 7.591001 1.379011 6.841825 6.915971 19 C 8.742906 11.001965 6.479359 1.149894 9.810753 20 C 6.059715 8.232792 2.457838 5.378408 7.357330 21 C 7.087790 9.247218 3.740290 4.815297 8.352236 22 C 7.832747 10.053512 4.881304 3.495714 9.037371 23 C 7.686070 9.955944 5.088535 2.572895 8.836219 24 C 6.747980 9.021214 4.238813 3.495816 7.900333 25 C 5.874665 8.119946 2.855441 4.816605 7.114387 26 C 3.767773 4.180861 4.446876 11.385661 4.369727 27 C 4.067040 4.348355 5.225581 11.602321 4.443950 28 C 5.071429 4.782376 6.574140 12.930703 5.149756 29 C 5.742730 5.067185 7.236765 13.995553 5.739896 30 C 5.531456 4.913252 6.701428 13.825995 5.676309 31 C 4.607724 4.470807 5.368518 12.585106 5.025765 32 H 2.100515 2.149320 6.746260 10.595940 1.081501 33 H 3.241546 2.153848 6.178677 12.544166 3.146339 34 H 3.379921 5.265125 1.989939 8.202725 4.589482 35 H 5.107751 5.986413 3.325073 10.932349 6.084542 36 H 7.182689 8.971199 3.354970 7.697887 8.459409 37 H 7.501064 9.556120 4.089616 5.619801 8.763651 38 H 8.716253 10.905060 5.843808 3.480531 9.895719 39 H 6.926254 9.168699 4.874494 3.481063 7.989560 40 H 5.319493 7.516143 2.495605 5.631950 6.540027 41 H 3.916702 4.590860 4.985838 10.823543 4.372941 42 H 6.660599 5.748334 8.311472 15.008049 6.514094 43 H 6.326516 5.498113 7.453823 14.720504 6.410182 44 H 3.290081 3.935387 3.926126 10.823759 4.121697 45 H 2.597216 4.218710 2.748970 9.083704 3.810685 46 H 5.616876 7.009021 2.950049 9.573179 6.669267 47 H 6.659445 7.869115 3.441162 10.478135 7.729282 48 H 5.955502 6.812199 4.151941 11.270253 6.820531 11 12 13 14 15 11 C 0.000000 12 C 2.518654 0.000000 13 C 3.404149 1.550319 0.000000 14 C 4.736332 2.538624 1.563227 0.000000 15 C 5.858175 3.902824 2.548853 1.528294 0.000000 16 C 5.420200 2.923069 2.515025 1.500093 2.483724 17 C 7.129258 4.676153 4.787305 3.907539 4.703871 18 C 6.745622 4.322555 4.267905 3.663870 4.340955 19 C 10.740465 8.951421 8.956711 8.911884 9.222410 20 C 7.570084 5.321216 5.293199 4.923899 5.453899 21 C 8.610757 6.413476 6.566895 6.147015 6.737007 22 C 9.553032 7.495561 7.636149 7.343633 7.847294 23 C 9.582545 7.661374 7.658868 7.540437 7.902165 24 C 8.660786 6.776106 6.602149 6.586485 6.845921 25 C 7.614683 5.560249 5.336009 5.223185 5.543926 26 C 3.231851 2.514467 1.519773 2.535206 3.011875 27 C 3.770514 3.584190 2.533251 3.622347 3.672179 28 C 4.350330 4.720173 3.805623 4.771217 4.684293 29 C 4.498169 5.076417 4.348612 5.129542 5.146263 30 C 4.045667 4.384073 3.844211 4.429282 4.698313 31 C 3.387466 3.099748 2.555593 3.130422 3.665701 32 H 3.128414 4.465982 5.149348 6.647029 7.576084 33 H 1.081935 2.840718 3.644246 4.767495 5.883712 34 H 4.586305 2.647792 1.926548 2.487846 3.034763 35 H 4.748296 2.758724 2.165033 1.094018 2.150770 36 H 8.006348 5.614549 5.838540 4.943732 5.715512 37 H 8.834022 6.597758 6.873611 6.320019 7.013511 38 H 10.411593 8.380174 8.610328 8.278555 8.821777 39 H 8.923820 7.214470 6.931569 7.059274 7.191760 40 H 7.017451 5.027032 4.587381 4.590200 4.783786 41 H 4.196899 3.831349 2.731258 3.864070 3.803403 42 H 5.315112 6.123101 5.432061 6.180877 6.115050 43 H 4.606338 5.060361 4.692056 5.106430 5.423755 44 H 2.677086 1.092055 2.189481 2.729418 4.174659 45 H 3.301150 1.092436 2.173968 2.809599 4.203871 46 H 6.126001 4.194638 2.776069 2.165607 1.092565 47 H 6.783604 4.702375 3.504755 2.169992 1.092191 48 H 5.803982 4.235951 2.808300 2.170236 1.093077 16 17 18 19 20 16 C 0.000000 17 C 2.429508 0.000000 18 C 2.226691 1.375382 0.000000 19 C 7.732968 6.604872 5.691933 0.000000 20 C 3.590170 2.532388 1.463469 4.228514 0.000000 21 C 4.722885 3.010227 2.498882 3.713524 1.404442 22 C 5.977362 4.391258 3.769061 2.450400 2.425925 23 C 6.326055 5.206817 4.268936 1.423001 2.805514 24 C 5.537026 4.951641 3.760820 2.450098 2.426220 25 C 4.153404 3.776018 2.485035 3.714493 1.403814 26 C 3.855246 6.213005 5.755648 10.338304 6.780150 27 C 4.881660 7.237474 6.583730 10.618190 7.422657 28 C 6.133719 8.524762 7.934897 11.964870 8.803770 29 C 6.574088 8.959290 8.562112 12.990358 9.579441 30 C 5.856215 8.160915 7.949861 12.771890 9.098463 31 C 4.509000 6.793073 6.588791 11.512046 7.758721 32 H 6.980699 8.329192 7.543817 9.819936 7.805514 33 H 5.589980 7.361459 7.147302 11.530597 8.122380 34 H 2.479865 4.236135 3.231881 7.155101 3.845122 35 H 2.115266 4.248468 4.327178 9.799828 5.696027 36 H 3.488279 1.080464 2.219161 6.601049 2.938367 37 H 4.833485 2.704938 2.726159 4.579377 2.163789 38 H 6.867034 5.048055 4.643114 2.673735 3.409266 39 H 6.177840 5.896121 4.631203 2.673611 3.409668 40 H 3.770609 4.056030 2.686920 4.589504 2.152452 41 H 4.914288 7.164669 6.330361 9.882695 6.985321 42 H 7.639144 10.026707 9.640583 14.017198 10.653369 43 H 6.495038 8.704007 8.638189 13.648533 9.859638 44 H 3.179784 4.817273 4.770515 9.733716 5.923482 45 H 2.598733 3.889122 3.485733 8.008998 4.397547 46 H 2.768725 4.832466 4.180012 8.523378 5.054444 47 H 2.706555 4.547373 4.401337 9.384041 5.559191 48 H 3.437237 5.733398 5.396360 10.199716 6.501895 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413006 1.404858 0.000000 24 C 2.789350 2.428576 1.403557 0.000000 25 C 2.415317 2.789624 2.413222 1.384702 0.000000 26 C 8.075128 9.124547 9.076625 7.949458 6.726253 27 C 8.776167 9.696495 9.452294 8.212281 7.111652 28 C 10.157726 11.082045 10.819611 9.561427 8.482211 29 C 10.893866 11.916909 11.783129 10.582761 9.423761 30 C 10.346098 11.465526 11.492887 10.388226 9.143910 31 C 8.984102 10.124062 10.207313 9.151632 7.877685 32 H 8.749409 9.290343 8.971326 8.049598 7.427501 33 H 9.156415 10.191835 10.315875 9.412849 8.285465 34 H 5.203753 6.090688 5.911539 4.759056 3.564339 35 H 6.810155 8.078929 8.404870 7.536603 6.159459 36 H 2.898512 4.226793 5.275056 5.303046 4.311831 37 H 1.085373 2.131127 3.391119 3.874622 3.404301 38 H 2.145935 1.084650 2.159884 3.410887 3.874257 39 H 3.874145 3.411157 2.158701 1.084807 2.147356 40 H 3.397393 3.874130 3.396946 2.142111 1.084532 41 H 8.358418 9.164912 8.787546 7.493138 6.492984 42 H 11.973268 12.987331 12.827825 11.608512 10.469702 43 H 11.057538 12.228603 12.341392 11.285752 10.010058 44 H 6.918254 8.091490 8.406822 7.613429 6.355197 45 H 5.409674 6.481782 6.713547 5.930545 4.738906 46 H 6.399989 7.380621 7.266407 6.117625 4.897736 47 H 6.737125 7.885107 8.051743 7.101427 5.803921 48 H 7.803406 8.899831 8.902437 7.791521 6.517206 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408536 1.386502 0.000000 29 C 2.829083 2.431972 1.386589 0.000000 30 C 2.446413 2.788992 2.382206 1.390798 0.000000 31 C 1.395594 2.379928 2.720699 2.394753 1.385400 32 H 5.289970 5.175409 5.819405 6.511210 6.597282 33 H 3.233532 3.947570 4.329596 4.142839 3.452939 34 H 3.190656 3.606087 4.991736 5.875573 5.632400 35 H 2.738833 4.013628 4.964938 5.022240 4.074072 36 H 7.257010 8.307335 9.587937 9.986624 9.139073 37 H 8.385752 9.224155 10.588414 11.209508 10.539071 38 H 10.112659 10.729911 12.116374 12.920174 12.421936 39 H 8.167348 8.247109 9.547901 10.664103 10.610275 40 H 5.884869 6.153660 7.506911 8.502138 8.316186 41 H 2.149347 1.082545 2.147438 3.406384 3.871410 42 H 3.912599 3.407799 2.148998 1.083723 2.163920 43 H 3.413088 3.872371 3.379949 2.163949 1.083934 44 H 2.830844 4.095898 5.053559 5.116583 4.168715 45 H 3.455642 4.440734 5.671022 6.124903 5.453631 46 H 3.358649 3.695587 4.802253 5.526148 5.308557 47 H 4.013296 4.725973 5.653937 5.996669 5.454709 48 H 2.673417 3.171203 3.936439 4.289719 3.932450 31 32 33 34 35 31 C 0.000000 32 H 6.020676 0.000000 33 H 2.929137 4.162272 0.000000 34 H 4.430114 5.222969 5.151012 0.000000 35 H 2.807956 7.081672 4.539427 3.499425 0.000000 36 H 7.774723 9.157435 8.220530 5.276481 5.188596 37 H 9.158531 9.234967 9.286536 5.751668 6.831379 38 H 11.066185 10.128111 11.035586 7.126852 8.952710 39 H 9.446761 8.030773 9.734089 5.018311 8.070731 40 H 7.105524 6.878358 7.690076 2.722255 5.607847 41 H 3.369434 4.948119 4.608422 3.169533 4.500874 42 H 3.388736 7.214987 4.903493 6.929408 6.027979 43 H 2.136603 7.353303 3.810710 6.553340 4.550404 44 H 2.905592 5.167926 2.593938 3.590594 2.500749 45 H 4.138299 4.674047 3.750403 2.463297 3.183544 46 H 4.312005 7.399077 6.327366 2.591039 3.060568 47 H 4.466151 8.587272 6.737552 3.862407 2.512430 48 H 3.137474 7.679048 5.718972 3.688508 2.475209 36 37 38 39 40 36 H 0.000000 37 H 2.232837 0.000000 38 H 4.672692 2.455141 0.000000 39 H 6.325898 4.959395 4.306411 0.000000 40 H 4.797401 4.301216 4.958772 2.472295 0.000000 41 H 8.239654 8.917602 10.220980 7.423101 5.485399 42 H 11.049527 12.292318 13.995170 11.651232 9.529837 43 H 9.628521 11.165467 13.151984 11.562150 9.228039 44 H 5.676111 6.942590 8.913827 8.134628 5.899150 45 H 4.779851 5.586043 7.337140 6.459775 4.363066 46 H 5.858194 6.833966 8.400395 6.350034 4.036198 47 H 5.457694 6.915642 8.804312 7.527834 5.170573 48 H 6.742213 8.084819 9.886485 8.057767 5.686053 41 42 43 44 45 41 H 0.000000 42 H 4.290794 0.000000 43 H 4.954882 2.522244 0.000000 44 H 4.567577 6.120792 4.636374 0.000000 45 H 4.491065 7.181686 6.121653 1.772118 0.000000 46 H 3.510822 6.488669 6.152119 4.707996 4.367763 47 H 4.878657 6.915885 6.049911 4.835115 4.887004 48 H 3.498240 5.191742 4.652711 4.426678 4.770911 46 47 48 46 H 0.000000 47 H 1.773078 0.000000 48 H 1.772218 1.770101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396085 0.0704106 0.0647238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1006211525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000662 0.000207 -0.000274 Rot= 1.000000 0.000002 0.000014 0.000019 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3135 1561. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1355 255. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28900929 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016386 -0.000014225 -0.000069463 2 9 0.000009337 0.000019870 0.000008734 3 9 0.000002839 0.000003998 -0.000000363 4 8 -0.000052425 -0.000044705 0.000092189 5 7 -0.000215490 0.000357279 0.000388440 6 7 0.000048279 -0.000091080 -0.000153113 7 7 0.000009774 -0.000018559 -0.000030398 8 7 0.000002692 0.000041082 0.000032274 9 7 0.030608219 -0.020908640 0.029096342 10 6 0.000021155 -0.000051993 -0.000073612 11 6 -0.000005908 0.000026603 0.000039946 12 6 -0.000001746 -0.000113535 -0.000233669 13 6 0.000047610 0.000069580 0.000002368 14 6 -0.000011107 -0.000097204 -0.000127729 15 6 -0.000036631 0.000031916 -0.000033847 16 6 -0.000003047 0.000054370 -0.000004897 17 6 0.000048220 -0.000032284 -0.000002744 18 6 -0.000077389 0.000022347 -0.000010056 19 6 -0.029764861 0.020357918 -0.028303863 20 6 0.000138862 -0.000072702 0.000116169 21 6 -0.000088839 0.000096257 -0.000228982 22 6 0.000597788 -0.000234082 -0.000199114 23 6 -0.001022717 0.000679729 -0.000986865 24 6 -0.000118525 -0.000083201 0.000663901 25 6 -0.000217423 0.000121908 -0.000069466 26 6 0.000064882 -0.000121277 -0.000031932 27 6 -0.000048534 -0.000076808 -0.000031338 28 6 0.000002147 0.000010838 0.000004601 29 6 0.000002500 0.000004066 0.000001249 30 6 -0.000002270 0.000002587 0.000001623 31 6 0.000049755 0.000074031 0.000026650 32 1 -0.000001810 0.000005228 0.000004100 33 1 0.000015591 -0.000038558 -0.000053429 34 1 0.000012055 0.000030568 0.000033253 35 1 0.000006204 0.000047848 0.000080228 36 1 0.000010157 0.000009054 0.000002023 37 1 -0.000027873 -0.000002763 -0.000021256 38 1 0.000001486 -0.000003532 0.000024263 39 1 0.000021427 -0.000012731 -0.000005883 40 1 -0.000022313 0.000003025 -0.000016589 41 1 0.000002043 0.000004643 0.000001321 42 1 -0.000006083 -0.000006432 -0.000002919 43 1 -0.000000256 0.000002608 0.000001402 44 1 -0.000059648 -0.000086227 0.000061983 45 1 0.000084280 0.000035543 0.000008761 46 1 -0.000009019 -0.000009477 0.000014624 47 1 -0.000011013 0.000010398 -0.000012432 48 1 0.000014010 -0.000003276 -0.000002487 ------------------------------------------------------------------- Cartesian Forces: Max 0.030608219 RMS 0.005481214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122620 RMS 0.002924133 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315261 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 -0.00004 0.00000 -0.00004 -0.00004 3.29221 R2 3.23556 0.00007 0.00000 0.00007 0.00007 3.23563 R3 2.56934 0.00000 0.00000 0.00000 0.00000 2.56934 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84156 0.00001 0.00000 0.00001 0.00001 1.84157 R7 2.56762 0.00000 0.00000 0.00000 0.00000 2.56762 R8 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R9 2.73379 0.00000 0.00000 0.00000 0.00000 2.73380 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56894 -0.00000 0.00000 -0.00000 -0.00000 2.56894 R12 2.50120 0.00000 0.00000 0.00000 0.00000 2.50120 R13 2.47056 0.00004 0.00000 0.00004 0.00004 2.47060 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04456 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06368 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R21 2.95407 -0.00001 0.00000 -0.00001 -0.00001 2.95406 R22 2.87196 0.00000 0.00000 0.00000 0.00000 2.87196 R23 2.88806 -0.00000 0.00000 -0.00000 -0.00000 2.88805 R24 2.83476 0.00000 0.00000 0.00000 0.00000 2.83477 R25 2.06739 0.00000 0.00000 0.00000 0.00000 2.06740 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63729 0.00000 0.00000 0.00000 0.00000 2.63729 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85580 -0.00001 0.00000 -0.00001 -0.00001 1.85579 A3 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A4 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A5 2.24326 -0.00001 0.00000 -0.00001 -0.00001 2.24325 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95374 0.00004 0.00000 0.00004 0.00004 1.95378 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14692 -0.00000 0.00000 -0.00000 -0.00000 2.14692 A12 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96356 0.00001 0.00000 0.00001 0.00001 1.96357 A16 1.88231 -0.00001 0.00000 -0.00001 -0.00001 1.88230 A17 1.88039 0.00001 0.00000 0.00001 0.00001 1.88040 A18 1.93235 0.00001 0.00000 0.00001 0.00001 1.93236 A19 1.91068 -0.00001 0.00000 -0.00002 -0.00002 1.91066 A20 1.89250 -0.00001 0.00000 -0.00001 -0.00001 1.89249 A21 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86532 -0.00000 0.00000 -0.00000 -0.00000 1.86532 A24 1.90665 -0.00001 0.00000 -0.00001 -0.00001 1.90663 A25 1.91933 0.00002 0.00000 0.00002 0.00002 1.91935 A26 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A27 1.93843 0.00001 0.00000 0.00001 0.00001 1.93843 A28 1.92607 -0.00001 0.00000 -0.00002 -0.00002 1.92605 A29 1.88184 -0.00001 0.00000 -0.00001 -0.00001 1.88183 A30 1.92328 0.00001 0.00000 0.00001 0.00001 1.92329 A31 1.90385 0.00000 0.00000 0.00000 0.00000 1.90386 A32 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A33 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A34 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93216 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93158 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89119 -0.00000 0.00000 -0.00000 -0.00000 1.89119 A38 1.88836 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98748 -0.00001 0.00000 -0.00002 -0.00002 1.98746 A40 2.14135 0.00002 0.00000 0.00002 0.00002 2.14137 A41 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10155 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24938 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20322 0.00004 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09710 -0.00002 0.00000 -0.00002 -0.00002 2.09709 A53 2.07480 0.00004 0.00000 0.00004 0.00004 2.07484 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09084 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11066 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10461 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A67 2.13648 0.00001 0.00000 0.00001 0.00001 2.13648 A68 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 A69 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08978 -0.00000 0.00000 -0.00000 -0.00000 2.08978 A71 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10066 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12007 A78 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07889 0.00000 0.00000 0.00000 0.00000 2.07889 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05364 A83 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14137 0.00004 0.00000 0.00004 0.00004 3.14141 D1 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13972 -0.00002 0.00000 -0.00003 -0.00003 3.13969 D3 0.00475 0.00000 0.00000 0.00000 0.00000 0.00475 D4 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.24809 -0.00004 0.00000 -0.00004 -0.00004 1.24805 D6 -0.85400 -0.00002 0.00000 -0.00002 -0.00002 -0.85403 D7 -2.95475 -0.00002 0.00000 -0.00002 -0.00002 -2.95477 D8 0.00672 0.00001 0.00000 0.00001 0.00001 0.00672 D9 3.06787 -0.00012 0.00000 -0.00013 -0.00013 3.06774 D10 -0.00842 -0.00001 0.00000 -0.00001 -0.00001 -0.00842 D11 -3.13041 -0.00008 0.00000 -0.00009 -0.00009 -3.13050 D12 -3.06236 0.00013 0.00000 0.00014 0.00014 -3.06222 D13 0.09882 0.00005 0.00000 0.00006 0.00006 0.09888 D14 -1.43190 0.00013 0.00000 0.00014 0.00014 -1.43176 D15 2.71522 0.00012 0.00000 0.00013 0.00013 2.71535 D16 0.67570 0.00012 0.00000 0.00013 0.00013 0.67583 D17 1.61286 -0.00002 0.00000 -0.00002 -0.00002 1.61283 D18 -0.52321 -0.00003 0.00000 -0.00003 -0.00003 -0.52325 D19 -2.56273 -0.00003 0.00000 -0.00003 -0.00003 -2.56276 D20 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D21 3.12961 -0.00001 0.00000 -0.00001 -0.00001 3.12960 D22 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D23 -3.13420 0.00001 0.00000 0.00001 0.00001 -3.13419 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 3.12685 0.00008 0.00000 0.00009 0.00009 3.12694 D26 -0.00450 0.00001 0.00000 0.00001 0.00001 -0.00449 D27 3.13882 0.00003 0.00000 0.00003 0.00003 3.13885 D28 0.00835 -0.00001 0.00000 -0.00001 -0.00001 0.00835 D29 3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14158 D30 1.12347 0.00010 0.00000 0.00010 0.00010 1.12357 D31 -3.04553 0.00009 0.00000 0.00009 0.00009 -3.04544 D32 -0.92337 0.00009 0.00000 0.00009 0.00009 -0.92328 D33 -3.05214 0.00010 0.00000 0.00011 0.00011 -3.05203 D34 -0.93795 0.00009 0.00000 0.00009 0.00009 -0.93786 D35 1.18421 0.00009 0.00000 0.00009 0.00009 1.18430 D36 -0.96665 0.00009 0.00000 0.00009 0.00009 -0.96656 D37 1.14754 0.00007 0.00000 0.00008 0.00008 1.14762 D38 -3.01348 0.00008 0.00000 0.00008 0.00008 -3.01340 D39 -1.00486 -0.00004 0.00000 -0.00004 -0.00004 -1.00490 D40 1.13338 -0.00003 0.00000 -0.00003 -0.00003 1.13335 D41 -3.08983 -0.00004 0.00000 -0.00004 -0.00004 -3.08988 D42 -3.11184 -0.00003 0.00000 -0.00003 -0.00003 -3.11188 D43 -0.97360 -0.00002 0.00000 -0.00002 -0.00002 -0.97362 D44 1.08637 -0.00003 0.00000 -0.00004 -0.00004 1.08633 D45 1.05614 -0.00005 0.00000 -0.00005 -0.00005 1.05609 D46 -3.08880 -0.00004 0.00000 -0.00004 -0.00004 -3.08884 D47 -1.02883 -0.00005 0.00000 -0.00005 -0.00005 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0.00002 1.26967 D67 0.21051 0.00005 0.00000 0.00005 0.00005 0.21056 D68 -2.93296 0.00003 0.00000 0.00003 0.00003 -2.93293 D69 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00836 D70 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D71 3.11477 0.00001 0.00000 0.00001 0.00001 3.11478 D72 -0.01781 0.00001 0.00000 0.00001 0.00001 -0.01781 D73 3.00727 0.00001 0.00000 0.00001 0.00001 3.00728 D74 -0.13497 0.00000 0.00000 0.00000 0.00000 -0.13497 D75 -0.14378 0.00001 0.00000 0.00001 0.00001 -0.14378 D76 2.99716 0.00000 0.00000 0.00000 0.00000 2.99716 D77 3.13625 0.00000 0.00000 0.00000 0.00000 3.13625 D78 -0.01645 0.00001 0.00000 0.00001 0.00001 -0.01644 D79 -0.00470 0.00001 0.00000 0.00001 0.00001 -0.00469 D80 3.12579 0.00001 0.00000 0.00001 0.00001 3.12580 D81 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D82 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D83 0.00319 -0.00001 0.00000 -0.00001 -0.00001 0.00318 D84 3.13856 -0.00001 0.00000 -0.00001 -0.00001 3.13855 D85 0.00301 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-0.00000 -0.00000 -0.00540 D104 3.13426 -0.00001 0.00000 -0.00001 -0.00001 3.13425 D105 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D106 3.11651 -0.00002 0.00000 -0.00002 -0.00002 3.11649 D107 -3.11164 0.00002 0.00000 0.00002 0.00002 -3.11162 D108 0.00591 0.00001 0.00000 0.00001 0.00001 0.00592 D109 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D110 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D111 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D112 -3.13833 0.00001 0.00000 0.00001 0.00001 -3.13832 D113 -3.13797 0.00001 0.00000 0.00001 0.00001 -3.13796 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 0.00261 0.00001 0.00000 0.00001 0.00001 0.00262 D116 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D117 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D118 3.13441 -0.00001 0.00000 -0.00001 -0.00001 3.13440 D119 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D120 -0.00387 -0.00001 0.00000 -0.00001 -0.00001 -0.00388 D121 3.11577 -0.00002 0.00000 -0.00002 -0.00002 3.11575 D122 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D123 -0.02096 -0.00001 0.00000 -0.00001 -0.00001 -0.02098 D124 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13884 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031569 0.000006 NO RMS Displacement 0.003153 0.000004 NO Predicted change in Energy=-1.744270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898304 8.119895 6.742451 2 9 0 -1.900059 10.865922 2.929431 3 9 0 2.410206 9.421914 -0.037146 4 8 0 1.156031 8.360140 4.464640 5 7 0 1.100004 11.259384 4.974944 6 7 0 2.323802 11.014108 5.511874 7 7 0 2.379193 12.866208 4.189655 8 7 0 -0.471758 7.313778 6.518754 9 7 0 3.598078 3.992977 12.065079 10 6 0 3.043671 12.007990 5.008172 11 6 0 1.157905 12.356000 4.191555 12 6 0 -0.011951 10.357385 5.181794 13 6 0 0.015218 9.149430 4.210407 14 6 0 -1.285683 8.304263 4.402804 15 6 0 -1.282730 7.076558 3.492634 16 6 0 -1.428889 7.885915 5.836248 17 6 0 -2.151237 7.399572 8.104332 18 6 0 -0.857967 7.033548 7.812587 19 6 0 2.834115 4.514529 11.338339 20 6 0 0.086415 6.390451 8.727200 21 6 0 -0.212155 6.234604 10.090558 22 6 0 0.681776 5.620259 10.949256 23 6 0 1.909555 5.145949 10.458866 24 6 0 2.221200 5.299183 9.099231 25 6 0 1.317365 5.914292 8.249245 26 6 0 0.128280 9.639158 2.776149 27 6 0 1.230733 9.293869 1.992522 28 6 0 1.334134 9.772858 0.695500 29 6 0 0.375991 10.597567 0.125900 30 6 0 -0.725239 10.953171 0.897367 31 6 0 -0.826368 10.473745 2.193229 32 1 0 4.091675 12.118180 5.251462 33 1 0 0.292809 12.742571 3.669297 34 1 0 0.995407 7.912364 5.315158 35 1 0 -2.138545 8.938930 4.144530 36 1 0 -2.700530 7.272484 9.026028 37 1 0 -1.150544 6.606832 10.489214 38 1 0 0.441330 5.507191 12.000871 39 1 0 3.168928 4.933134 8.718896 40 1 0 1.556250 6.027264 7.197392 41 1 0 2.001781 8.654184 2.402633 42 1 0 0.492429 10.952406 -0.891443 43 1 0 -1.503016 11.600342 0.508592 44 1 0 -0.934142 10.929680 5.060862 45 1 0 0.038613 9.997469 6.211998 46 1 0 -0.408367 6.454251 3.697386 47 1 0 -2.180734 6.475637 3.651895 48 1 0 -1.254033 7.375467 2.441611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803778 0.000000 3 F 8.708529 5.428087 0.000000 4 O 4.656584 4.239752 4.792327 0.000000 5 N 5.382094 3.652303 5.496724 2.944344 0.000000 6 N 6.095997 4.952976 5.773575 3.082845 1.358725 7 N 7.542959 4.888897 5.452520 4.677220 2.198838 8 N 2.566709 5.247953 7.465238 2.822048 4.519025 9 N 9.357606 12.685698 13.317216 9.099581 10.455192 10 C 7.309725 5.483243 5.704762 4.143118 2.083113 11 C 6.395662 3.628283 5.297078 4.005181 1.348932 12 C 3.971529 2.982734 5.829176 2.422287 1.446663 13 C 3.994972 2.873244 4.883843 1.410343 2.492626 14 C 2.847541 3.018341 5.884038 2.443136 3.840779 15 C 3.776234 3.880409 5.621194 2.922317 5.036933 16 C 1.742163 4.189514 7.182946 2.964458 4.303190 17 C 1.712219 6.233641 9.548838 5.010795 5.938164 18 C 2.547217 6.294303 8.831962 4.126109 5.453765 19 C 8.184222 11.552590 12.396120 8.053100 9.433610 20 C 3.979793 7.588810 9.560520 4.815929 6.230032 21 C 4.688234 8.693668 10.936458 6.167721 7.289696 22 C 6.063197 9.924739 11.753343 7.055643 8.225998 23 C 6.765471 10.194294 11.344637 6.843213 8.252445 24 C 6.302393 9.275764 10.025269 5.655394 7.334222 25 C 4.990689 7.948011 9.064325 4.509039 6.272025 26 C 5.215355 2.375417 3.628913 2.354392 2.898979 27 C 6.402264 3.626431 2.350980 2.643633 3.574238 28 C 7.563824 4.079858 1.348282 4.029133 4.536322 29 C 7.787080 3.621078 2.355159 4.943602 4.947264 30 C 6.849429 2.348851 3.612351 4.794624 4.477937 31 C 5.525301 1.359635 4.068948 3.681921 3.473626 32 H 8.189575 6.546821 6.169811 4.833214 3.124754 33 H 6.402859 2.979578 5.408129 4.536895 2.134508 34 H 4.152255 4.774822 5.738254 0.974517 3.365892 35 H 2.827940 2.290554 6.197647 3.360312 4.069679 36 H 2.443756 7.121941 10.624538 6.071434 6.837449 37 H 4.402528 8.709302 11.463328 6.685048 7.557670 38 H 6.755025 10.793013 12.810753 8.089802 9.104133 39 H 7.132537 9.716507 9.868793 5.821926 7.636691 40 H 4.942584 7.319438 8.036879 3.615303 5.702851 41 H 6.567368 4.515934 2.590124 2.248028 3.770551 42 H 8.820234 4.508942 2.598095 5.987306 5.905750 43 H 7.274706 2.560757 4.511839 5.763658 5.180759 44 H 3.818451 2.340953 6.280741 3.365536 2.062483 45 H 3.525924 3.909975 6.708765 2.642485 2.061379 46 H 4.271602 4.719931 5.540587 2.582332 5.195830 47 H 3.573518 4.458176 6.585310 3.917385 5.949616 48 H 4.664229 3.583098 4.874303 3.297065 5.200392 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.745672 6.661989 0.000000 9 N 9.688372 11.926534 7.638913 0.000000 10 C 1.326548 1.359426 6.056049 10.693350 0.000000 11 C 2.214324 1.323578 5.787543 11.742528 2.084248 12 C 2.448669 3.605011 3.355954 10.045775 3.477279 13 C 3.240433 4.404912 2.989185 10.055932 4.240204 14 C 4.647761 5.855603 2.474021 10.057274 5.729518 15 C 5.708652 6.885896 3.141871 10.335258 6.733025 16 C 4.896275 6.481981 1.307385 8.900769 6.138487 17 C 6.309650 8.107626 2.311292 7.768335 7.603342 18 C 5.591225 7.591097 1.379017 6.869141 6.916112 19 C 8.743720 11.002780 6.480200 1.176353 9.811569 20 C 6.059904 8.232957 2.457910 5.405654 7.357533 21 C 7.087953 9.247373 3.740293 4.841642 8.352427 22 C 7.832942 10.053715 4.881393 3.521068 9.037595 23 C 7.686327 9.956202 5.088675 2.600072 8.836509 24 C 6.748335 9.021572 4.239042 3.521111 7.900716 25 C 5.874882 8.120152 2.855542 4.842901 7.114622 26 C 3.767624 4.180725 4.446856 11.410656 4.369531 27 C 4.066922 4.348328 5.225515 11.625841 4.443798 28 C 5.071252 4.782268 6.574086 12.953756 5.149512 29 C 5.742489 5.066917 7.236748 14.019502 5.739546 30 C 5.531188 4.912878 6.701450 13.851107 5.675918 31 C 4.607491 4.470483 5.368548 12.610690 5.025437 32 H 2.100516 2.149320 6.746349 10.615458 1.081501 33 H 3.241544 2.153847 6.178653 12.568586 3.146337 34 H 3.379962 5.265186 1.989855 8.227814 4.589529 35 H 5.107693 5.986276 3.325092 10.959305 6.084436 36 H 7.182823 8.971279 3.354930 7.724212 8.459553 37 H 7.501272 9.556321 4.089630 5.644909 8.763890 38 H 8.716475 10.905299 5.843894 3.501717 9.895980 39 H 6.926577 9.169044 4.874698 3.502143 7.989916 40 H 5.319654 7.516307 2.495693 5.657010 6.540198 41 H 3.916672 4.590973 4.985733 10.846099 4.372915 42 H 6.660345 5.748050 8.311455 15.031639 6.513720 43 H 6.326218 5.497653 7.453870 14.746035 6.409740 44 H 3.290097 3.935394 3.926066 10.849789 4.121714 45 H 2.597272 4.218750 2.748958 9.109460 3.810744 46 H 5.616887 7.008996 2.950072 9.598321 6.669240 47 H 6.659436 7.869023 3.441215 10.504281 7.729219 48 H 5.955429 6.812065 4.151971 11.295812 6.820394 11 12 13 14 15 11 C 0.000000 12 C 2.518650 0.000000 13 C 3.404142 1.550319 0.000000 14 C 4.736277 2.538608 1.563223 0.000000 15 C 5.858131 3.902816 2.548855 1.528293 0.000000 16 C 5.420165 2.923045 2.515010 1.500095 2.483736 17 C 7.129266 4.676156 4.787294 3.907552 4.703871 18 C 6.745673 4.322581 4.267916 3.663915 4.340998 19 C 10.741269 8.952212 8.957450 8.912714 9.223204 20 C 7.570201 5.321291 5.293246 4.923995 5.453987 21 C 8.610853 6.413529 6.566893 6.147072 6.737033 22 C 9.553189 7.495681 7.636192 7.343759 7.847375 23 C 9.582745 7.661510 7.658956 7.540582 7.902298 24 C 8.661094 6.776332 6.602375 6.586741 6.846204 25 C 7.614846 5.560342 5.336095 5.223306 5.544069 26 C 3.231831 2.514487 1.519774 2.535201 3.011847 27 C 3.770636 3.584241 2.533249 3.622310 3.672098 28 C 4.350411 4.720217 3.805624 4.771196 4.684226 29 C 4.498113 5.076441 4.348615 5.129553 5.146238 30 C 4.045471 4.384069 3.844216 4.429323 4.698334 31 C 3.387261 3.099732 2.555599 3.130470 3.665733 32 H 3.128413 4.465983 5.149251 6.646967 7.575993 33 H 1.081934 2.840711 3.644245 4.767415 5.883642 34 H 4.586370 2.647769 1.926545 2.487840 3.034810 35 H 4.748174 2.758683 2.165027 1.094020 2.150772 36 H 8.006359 5.614553 5.838529 4.943739 5.715504 37 H 8.834160 6.597859 6.873661 6.320120 7.013575 38 H 10.411777 8.380314 8.610390 8.278696 8.821870 39 H 8.924123 7.214678 6.931776 7.059513 7.192033 40 H 7.017594 5.027110 4.587459 4.590319 4.783937 41 H 4.197120 3.831416 2.731254 3.864007 3.803290 42 H 5.315054 6.123125 5.432064 6.180889 6.115024 43 H 4.606054 5.060340 4.692061 5.106492 5.423805 44 H 2.677078 1.092054 2.189486 2.729365 4.174614 45 H 3.301163 1.092436 2.173956 2.809606 4.203880 46 H 6.126015 4.194648 2.776077 2.165605 1.092566 47 H 6.783540 4.702359 3.504755 2.169989 1.092191 48 H 5.803918 4.235943 2.808306 2.170240 1.093079 16 17 18 19 20 16 C 0.000000 17 C 2.429511 0.000000 18 C 2.226745 1.375368 0.000000 19 C 7.733851 6.605756 5.692790 0.000000 20 C 3.590287 2.532464 1.463540 4.229301 0.000000 21 C 4.722967 3.010362 2.498907 3.714213 1.404342 22 C 5.977537 4.391527 3.769203 2.450834 2.425940 23 C 6.326232 5.206983 4.269075 1.423719 2.805582 24 C 5.537273 4.951734 3.760950 2.450500 2.426228 25 C 4.153524 3.776011 2.485050 3.715154 1.403712 26 C 3.855236 6.213009 5.755657 10.338978 6.780181 27 C 4.881614 7.237424 6.583682 10.618720 7.422613 28 C 6.133689 8.524734 7.934862 11.965366 8.803731 29 C 6.574095 8.959321 8.562128 12.990939 9.579459 30 C 5.856256 8.160998 7.949926 12.772588 9.098543 31 C 4.509045 6.793155 6.588864 11.512794 7.758817 32 H 6.980737 8.329351 7.543991 9.820745 7.805751 33 H 5.589904 7.361422 7.147312 11.531397 8.122463 34 H 2.479808 4.236015 3.231789 7.155756 3.845064 35 H 2.115269 4.248508 4.327239 9.800691 5.696143 36 H 3.488275 1.080461 2.219137 6.601924 2.938425 37 H 4.833593 2.705084 2.726173 4.579984 2.163696 38 H 6.867214 5.048319 4.643239 2.673901 3.409258 39 H 6.178066 5.896199 4.631309 2.673726 3.409652 40 H 3.770723 4.056012 2.686916 4.590071 2.152355 41 H 4.914209 7.164564 6.330262 9.883135 6.985217 42 H 7.639153 10.026743 9.640599 14.017750 10.653383 43 H 6.495105 8.704133 8.638289 13.649281 9.859755 44 H 3.179702 4.817229 4.770496 9.734508 5.923527 45 H 2.598733 3.889144 3.485766 8.009796 4.397625 46 H 2.768729 4.832433 4.180025 8.524106 5.054494 47 H 2.706575 4.547386 4.401401 9.384886 5.559311 48 H 3.437251 5.733409 5.396402 10.200476 6.501976 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412980 1.404597 0.000000 24 C 2.789079 2.428067 1.403286 0.000000 25 C 2.415050 2.789353 2.413186 1.384830 0.000000 26 C 8.075113 9.124559 9.076673 7.949658 6.726316 27 C 8.776059 9.696383 9.452249 8.212421 7.111654 28 C 10.157625 11.081929 10.819552 9.561556 8.482209 29 C 10.893840 11.916884 11.783129 10.582926 9.423798 30 C 10.346153 11.465606 11.492964 10.388439 9.143995 31 C 8.984173 10.124170 10.207421 9.151865 7.877787 32 H 8.749644 9.290600 8.971662 8.050014 7.427767 33 H 9.156484 10.191978 10.316044 9.413124 8.285591 34 H 5.203607 6.090580 5.911552 4.759253 3.564381 35 H 6.810257 8.079113 8.405037 7.536856 6.159580 36 H 2.898695 4.227133 5.275231 5.303085 4.311793 37 H 1.085382 2.131282 3.391063 3.874359 3.404064 38 H 2.146036 1.084663 2.159621 3.410385 3.874000 39 H 3.873887 3.410655 2.158427 1.084820 2.147447 40 H 3.397154 3.873866 3.396874 2.142254 1.084538 41 H 8.358233 9.164708 8.787440 7.493236 6.492942 42 H 11.973238 12.987293 12.827809 11.608667 10.469732 43 H 11.057646 12.228744 12.341506 11.285986 10.010166 44 H 6.918298 8.091621 8.406938 7.613613 6.355249 45 H 5.409737 6.481916 6.713684 5.930741 4.738978 46 H 6.399953 7.380622 7.266500 6.117903 4.897870 47 H 6.737194 7.885246 8.051918 7.101728 5.804087 48 H 7.803427 8.899896 8.902551 7.791798 6.517341 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408538 1.386502 0.000000 29 C 2.829086 2.431972 1.386588 0.000000 30 C 2.446415 2.788991 2.382205 1.390799 0.000000 31 C 1.395595 2.379927 2.720699 2.394754 1.385401 32 H 5.289728 5.175173 5.819051 6.510756 6.596821 33 H 3.233567 3.947761 4.329783 4.142900 3.452821 34 H 3.190657 3.606084 4.991734 5.875575 5.632407 35 H 2.738847 4.013620 4.964951 5.022286 4.074147 36 H 7.257017 8.307288 9.587913 9.986663 9.139167 37 H 8.385807 9.224121 10.588398 11.209574 10.539216 38 H 10.112698 10.729825 12.116288 12.920183 12.422053 39 H 8.167524 8.247225 9.547999 10.664233 10.610452 40 H 5.884918 6.153644 7.506891 8.502157 8.316253 41 H 2.149347 1.082545 2.147438 3.406383 3.871409 42 H 3.912602 3.407799 2.148997 1.083723 2.163921 43 H 3.413091 3.872370 3.379948 2.163950 1.083934 44 H 2.830919 4.096006 5.053681 5.116697 4.168799 45 H 3.455646 4.440741 5.671029 6.124911 5.453636 46 H 3.358616 3.695489 4.802164 5.526101 5.308559 47 H 4.013271 4.725892 5.653869 5.996648 5.454741 48 H 2.673388 3.171121 3.936368 4.289688 3.932464 31 32 33 34 35 31 C 0.000000 32 H 6.020308 0.000000 33 H 2.928977 4.162271 0.000000 34 H 4.430122 5.223009 5.151058 0.000000 35 H 2.808031 7.081565 4.539274 3.499408 0.000000 36 H 7.774812 9.157630 8.220492 5.276358 5.188631 37 H 9.158683 9.235252 9.286647 5.751554 6.831532 38 H 11.066326 10.128412 11.035756 7.126754 8.952915 39 H 9.446962 8.031155 9.734363 5.018510 8.070966 40 H 7.105611 6.878538 7.690194 2.722306 5.607965 41 H 3.369433 4.948005 4.608680 3.169524 4.500842 42 H 3.388738 7.214491 4.903559 6.929411 6.028029 43 H 2.136604 7.352791 3.810476 6.553349 4.550501 44 H 2.905652 5.167949 2.593922 3.590546 2.500667 45 H 4.138301 4.674117 3.750404 2.463217 3.183542 46 H 4.312023 7.399029 6.327354 2.591113 3.060570 47 H 4.466193 8.587201 6.737446 3.862448 2.512426 48 H 3.137501 7.678880 5.718893 3.688565 2.475220 36 37 38 39 40 36 H 0.000000 37 H 2.233039 0.000000 38 H 4.673033 2.455277 0.000000 39 H 6.325933 4.959146 4.305891 0.000000 40 H 4.797360 4.301014 4.958522 2.472413 0.000000 41 H 8.239550 8.917488 10.220800 7.423181 5.485336 42 H 11.049572 12.292384 13.995169 11.651347 9.529847 43 H 9.628661 11.165670 13.152166 11.562345 9.228129 44 H 5.676069 6.942683 8.913980 8.134799 5.899194 45 H 4.779876 5.586151 7.337290 6.459946 4.363112 46 H 5.858152 6.833962 8.400404 6.350307 4.036345 47 H 5.457697 6.915738 8.804460 7.528127 5.170749 48 H 6.742218 8.084889 9.886566 8.058033 5.686194 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954881 2.522245 0.000000 44 H 4.567681 6.120911 4.636439 0.000000 45 H 4.491070 7.181694 6.121655 1.772113 0.000000 46 H 3.510684 6.488619 6.152148 4.707969 4.367776 47 H 4.878540 6.915864 6.049980 4.835047 4.887016 48 H 3.498137 5.191711 4.652755 4.426651 4.770917 46 47 48 46 H 0.000000 47 H 1.773080 0.000000 48 H 1.772220 1.770101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394566 0.0703591 0.0646714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2218262404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000486 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2317 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2403 2232. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975567 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015141 -0.000045878 0.000008190 2 9 0.000009168 0.000016228 0.000009685 3 9 0.000000060 0.000004530 0.000001796 4 8 -0.000059672 -0.000050818 0.000102701 5 7 -0.000215035 0.000352903 0.000386523 6 7 0.000050280 -0.000092174 -0.000152050 7 7 0.000005673 -0.000020077 -0.000030122 8 7 0.000014185 0.000033617 0.000007899 9 7 -0.010079165 0.006866260 -0.009582004 10 6 0.000019968 -0.000052876 -0.000070787 11 6 -0.000004579 0.000027333 0.000034345 12 6 0.000000467 -0.000108313 -0.000232436 13 6 0.000056498 0.000074020 0.000002702 14 6 -0.000013053 -0.000089190 -0.000131042 15 6 -0.000038862 0.000022353 -0.000029270 16 6 0.000064302 0.000019065 0.000018654 17 6 -0.000019162 -0.000003203 -0.000003306 18 6 0.000024238 -0.000013820 0.000002063 19 6 0.009817191 -0.006664534 0.009323378 20 6 -0.000036767 0.000037303 -0.000036244 21 6 0.000031706 -0.000032354 0.000074969 22 6 -0.000191626 0.000082804 0.000066832 23 6 0.000328641 -0.000246060 0.000319452 24 6 0.000044284 0.000034883 -0.000217427 25 6 0.000076296 -0.000033226 0.000023984 26 6 0.000062848 -0.000118874 -0.000034362 27 6 -0.000047468 -0.000078105 -0.000029519 28 6 0.000004840 0.000009540 0.000003356 29 6 0.000001001 0.000004513 0.000002173 30 6 -0.000001165 0.000001970 0.000001241 31 6 0.000049074 0.000074822 0.000026950 32 1 -0.000002164 0.000005103 0.000004389 33 1 0.000014656 -0.000036544 -0.000050983 34 1 0.000023848 0.000037832 0.000018388 35 1 0.000005920 0.000046978 0.000081478 36 1 0.000003242 0.000011929 0.000005881 37 1 0.000000693 -0.000022091 0.000003441 38 1 0.000003614 0.000003137 -0.000007411 39 1 -0.000007995 -0.000000954 -0.000000578 40 1 0.000002898 -0.000012398 0.000002630 41 1 0.000002138 0.000004909 0.000000204 42 1 -0.000006125 -0.000006356 -0.000002652 43 1 -0.000000183 0.000002383 0.000001668 44 1 -0.000059466 -0.000085952 0.000061558 45 1 0.000086161 0.000038235 0.000009931 46 1 -0.000009590 -0.000008696 0.000014290 47 1 -0.000009917 0.000009782 -0.000013577 48 1 0.000013245 0.000000062 0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010079165 RMS 0.001805145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510567 RMS 0.000962892 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316056 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29221 0.00001 0.00000 0.00005 0.00005 3.29226 R2 3.23563 -0.00002 0.00000 -0.00007 -0.00007 3.23555 R3 2.56934 0.00000 0.00000 0.00001 0.00001 2.56934 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84157 -0.00001 0.00000 -0.00002 -0.00002 1.84155 R7 2.56762 0.00000 0.00000 0.00001 0.00001 2.56762 R8 2.54911 0.00000 0.00000 0.00001 0.00001 2.54912 R9 2.73380 -0.00000 0.00000 -0.00001 -0.00001 2.73379 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56894 0.00000 0.00000 0.00000 0.00000 2.56895 R12 2.50120 -0.00000 0.00000 -0.00001 -0.00001 2.50119 R13 2.47060 -0.00001 0.00000 -0.00004 -0.00004 2.47056 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04456 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R18 2.92968 0.00000 0.00000 0.00001 0.00001 2.92969 R19 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06368 R20 2.06440 0.00000 0.00000 0.00000 0.00000 2.06441 R21 2.95406 0.00001 0.00000 0.00002 0.00002 2.95408 R22 2.87196 -0.00000 0.00000 -0.00001 -0.00001 2.87195 R23 2.88805 -0.00000 0.00000 -0.00001 -0.00001 2.88805 R24 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R25 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R44 2.63729 -0.00000 0.00000 -0.00000 -0.00000 2.63729 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85579 0.00001 0.00000 0.00002 0.00002 1.85581 A3 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A4 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A5 2.24325 -0.00001 0.00000 -0.00003 -0.00003 2.24322 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95378 -0.00001 0.00000 -0.00004 -0.00004 1.95374 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14692 -0.00000 0.00000 -0.00000 -0.00000 2.14692 A12 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A13 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96357 0.00000 0.00000 0.00001 0.00001 1.96358 A16 1.88230 -0.00001 0.00000 -0.00002 -0.00002 1.88228 A17 1.88040 0.00001 0.00000 0.00004 0.00004 1.88044 A18 1.93236 0.00001 0.00000 0.00003 0.00003 1.93239 A19 1.91066 -0.00001 0.00000 -0.00004 -0.00004 1.91063 A20 1.89249 -0.00001 0.00000 -0.00003 -0.00003 1.89246 A21 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A22 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86532 -0.00000 0.00000 -0.00001 -0.00001 1.86531 A24 1.90663 -0.00001 0.00000 -0.00003 -0.00003 1.90661 A25 1.91935 0.00002 0.00000 0.00007 0.00007 1.91943 A26 1.93080 -0.00001 0.00000 -0.00004 -0.00004 1.93076 A27 1.93843 0.00000 0.00000 0.00001 0.00001 1.93845 A28 1.92605 0.00001 0.00000 0.00002 0.00002 1.92608 A29 1.88183 -0.00001 0.00000 -0.00004 -0.00004 1.88179 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92330 A31 1.90386 0.00001 0.00000 0.00002 0.00002 1.90388 A32 1.88910 -0.00001 0.00000 -0.00002 -0.00002 1.88907 A33 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A34 1.93216 0.00000 0.00000 0.00000 0.00000 1.93217 A35 1.93158 -0.00000 0.00000 -0.00001 -0.00001 1.93158 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89119 0.00000 0.00000 0.00001 0.00001 1.89120 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98746 0.00000 0.00000 0.00001 0.00001 1.98747 A40 2.14137 -0.00001 0.00000 -0.00004 -0.00004 2.14133 A41 2.15436 0.00001 0.00000 0.00003 0.00003 2.15438 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93209 A43 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A44 2.24938 0.00001 0.00000 0.00002 0.00002 2.24940 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08852 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20326 -0.00001 0.00000 -0.00003 -0.00003 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07071 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09709 0.00001 0.00000 0.00002 0.00002 2.09711 A53 2.07484 -0.00001 0.00000 -0.00004 -0.00004 2.07480 A54 2.09217 -0.00004 0.00000 -0.00012 -0.00012 2.09205 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09636 A58 2.09754 -0.00001 0.00000 -0.00002 -0.00002 2.09752 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11066 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08065 0.00000 0.00000 0.00002 0.00002 2.08067 A65 2.09185 -0.00001 0.00000 -0.00004 -0.00004 2.09181 A66 2.10460 0.00000 0.00000 0.00001 0.00001 2.10461 A67 2.13648 -0.00000 0.00000 -0.00001 -0.00001 2.13647 A68 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 A69 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A70 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A71 2.10066 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 -0.00000 0.00000 -0.00000 -0.00000 2.12007 A78 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A79 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07889 -0.00000 0.00000 -0.00001 -0.00001 2.07888 A82 2.05364 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15041 0.00000 0.00000 0.00001 0.00001 2.15042 A84 3.14155 -0.00001 0.00000 -0.00003 -0.00003 3.14151 A85 3.14141 0.00002 0.00000 0.00008 0.00008 3.14149 D1 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13969 -0.00002 0.00000 -0.00007 -0.00007 3.13962 D3 0.00475 -0.00000 0.00000 -0.00001 -0.00001 0.00474 D4 -3.12019 -0.00000 0.00000 -0.00002 -0.00002 -3.12020 D5 1.24805 -0.00004 0.00000 -0.00013 -0.00013 1.24792 D6 -0.85403 -0.00003 0.00000 -0.00010 -0.00010 -0.85413 D7 -2.95477 -0.00001 0.00000 -0.00005 -0.00005 -2.95481 D8 0.00672 0.00001 0.00000 0.00002 0.00002 0.00674 D9 3.06774 -0.00012 0.00000 -0.00039 -0.00039 3.06735 D10 -0.00842 -0.00001 0.00000 -0.00002 -0.00002 -0.00845 D11 -3.13050 -0.00008 0.00000 -0.00026 -0.00026 -3.13076 D12 -3.06222 0.00013 0.00000 0.00042 0.00042 -3.06181 D13 0.09888 0.00006 0.00000 0.00018 0.00018 0.09906 D14 -1.43176 0.00013 0.00000 0.00041 0.00041 -1.43135 D15 2.71535 0.00012 0.00000 0.00038 0.00038 2.71573 D16 0.67583 0.00013 0.00000 0.00040 0.00040 0.67624 D17 1.61283 -0.00002 0.00000 -0.00007 -0.00007 1.61276 D18 -0.52325 -0.00003 0.00000 -0.00010 -0.00010 -0.52335 D19 -2.56276 -0.00003 0.00000 -0.00008 -0.00008 -2.56284 D20 -0.00317 -0.00000 0.00000 -0.00001 -0.00001 -0.00318 D21 3.12960 -0.00001 0.00000 -0.00003 -0.00003 3.12957 D22 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D23 -3.13419 0.00001 0.00000 0.00002 0.00002 -3.13417 D24 0.00592 0.00000 0.00000 0.00002 0.00002 0.00594 D25 3.12694 0.00008 0.00000 0.00026 0.00026 3.12721 D26 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D27 3.13885 0.00003 0.00000 0.00008 0.00008 3.13893 D28 0.00835 -0.00001 0.00000 -0.00002 -0.00002 0.00833 D29 3.14158 -0.00001 0.00000 -0.00002 -0.00002 3.14156 D30 1.12357 0.00009 0.00000 0.00030 0.00030 1.12387 D31 -3.04544 0.00009 0.00000 0.00029 0.00029 -3.04514 D32 -0.92328 0.00008 0.00000 0.00027 0.00027 -0.92301 D33 -3.05203 0.00009 0.00000 0.00031 0.00031 -3.05173 D34 -0.93786 0.00009 0.00000 0.00030 0.00030 -0.93756 D35 1.18430 0.00008 0.00000 0.00027 0.00027 1.18458 D36 -0.96656 0.00008 0.00000 0.00027 0.00027 -0.96629 D37 1.14762 0.00008 0.00000 0.00026 0.00026 1.14788 D38 -3.01340 0.00007 0.00000 0.00024 0.00024 -3.01317 D39 -1.00490 -0.00003 0.00000 -0.00011 -0.00011 -1.00501 D40 1.13335 -0.00002 0.00000 -0.00008 -0.00008 1.13328 D41 -3.08988 -0.00004 0.00000 -0.00012 -0.00012 -3.08999 D42 -3.11188 -0.00003 0.00000 -0.00009 -0.00009 -3.11197 D43 -0.97362 -0.00002 0.00000 -0.00006 -0.00006 -0.97369 D44 1.08633 -0.00003 0.00000 -0.00010 -0.00010 1.08623 D45 1.05609 -0.00004 0.00000 -0.00014 -0.00014 1.05595 D46 -3.08884 -0.00003 0.00000 -0.00011 -0.00011 -3.08895 D47 -1.02888 -0.00005 0.00000 -0.00015 -0.00015 -1.02903 D48 -0.01142 0.00006 0.00000 0.00020 0.00020 -0.01122 D49 -3.12089 0.00008 0.00000 0.00027 0.00027 -3.12063 D50 2.06602 0.00007 0.00000 0.00023 0.00023 2.06625 D51 -1.04345 0.00009 0.00000 0.00030 0.00030 -1.04316 D52 -2.10949 0.00007 0.00000 0.00022 0.00022 -2.10928 D53 1.06421 0.00009 0.00000 0.00029 0.00029 1.06450 D54 1.01743 0.00002 0.00000 0.00006 0.00006 1.01749 D55 3.11392 0.00002 0.00000 0.00006 0.00006 3.11398 D56 -1.07558 0.00002 0.00000 0.00005 0.00005 -1.07553 D57 -1.12242 0.00001 0.00000 0.00002 0.00002 -1.12240 D58 0.97406 0.00001 0.00000 0.00002 0.00002 0.97408 D59 3.06775 0.00000 0.00000 0.00002 0.00002 3.06776 D60 3.08919 0.00001 0.00000 0.00003 0.00003 3.08923 D61 -1.09751 0.00001 0.00000 0.00004 0.00004 -1.09747 D62 0.99618 0.00001 0.00000 0.00003 0.00003 0.99621 D63 2.26605 0.00003 0.00000 0.00010 0.00010 2.26615 D64 -0.87744 0.00001 0.00000 0.00002 0.00002 -0.87742 D65 -1.87002 0.00004 0.00000 0.00014 0.00014 -1.86988 D66 1.26967 0.00002 0.00000 0.00006 0.00006 1.26973 D67 0.21056 0.00005 0.00000 0.00015 0.00015 0.21071 D68 -2.93293 0.00002 0.00000 0.00007 0.00007 -2.93286 D69 -0.00836 0.00000 0.00000 0.00001 0.00001 -0.00835 D70 -3.14094 0.00001 0.00000 0.00002 0.00002 -3.14093 D71 3.11478 0.00001 0.00000 0.00002 0.00002 3.11480 D72 -0.01781 0.00001 0.00000 0.00003 0.00003 -0.01778 D73 3.00728 0.00001 0.00000 0.00004 0.00004 3.00732 D74 -0.13497 0.00001 0.00000 0.00002 0.00002 -0.13495 D75 -0.14378 0.00001 0.00000 0.00004 0.00004 -0.14374 D76 2.99716 0.00001 0.00000 0.00002 0.00002 2.99718 D77 3.13625 0.00000 0.00000 0.00001 0.00001 3.13626 D78 -0.01644 0.00001 0.00000 0.00002 0.00002 -0.01642 D79 -0.00469 0.00001 0.00000 0.00002 0.00002 -0.00467 D80 3.12580 0.00001 0.00000 0.00004 0.00004 3.12584 D81 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D82 -0.00240 -0.00000 0.00000 -0.00001 -0.00001 -0.00241 D83 0.00318 -0.00001 0.00000 -0.00002 -0.00002 0.00317 D84 3.13855 -0.00001 0.00000 -0.00003 -0.00003 3.13852 D85 0.00301 -0.00000 0.00000 -0.00001 -0.00001 0.00300 D86 3.13942 -0.00000 0.00000 -0.00001 -0.00001 3.13941 D87 -3.12762 -0.00001 0.00000 -0.00003 -0.00003 -3.12765 D88 0.00879 -0.00001 0.00000 -0.00002 -0.00002 0.00876 D89 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D90 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D92 -3.13620 -0.00000 0.00000 -0.00001 -0.00001 -3.13621 D93 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D94 0.00203 0.00000 0.00000 0.00001 0.00001 0.00204 D95 -0.00172 0.00000 0.00000 0.00001 0.00001 -0.00171 D96 -3.14129 0.00000 0.00000 0.00002 0.00002 -3.14127 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13535 0.00000 0.00000 0.00001 0.00001 -3.13534 D99 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00421 D101 -3.11657 0.00002 0.00000 0.00006 0.00006 -3.11651 D102 0.02308 0.00001 0.00000 0.00003 0.00003 0.02311 D103 -0.00540 -0.00000 0.00000 -0.00001 -0.00001 -0.00541 D104 3.13425 -0.00001 0.00000 -0.00004 -0.00004 3.13421 D105 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D106 3.11649 -0.00002 0.00000 -0.00005 -0.00005 3.11644 D107 -3.11162 0.00002 0.00000 0.00006 0.00006 -3.11155 D108 0.00592 0.00001 0.00000 0.00002 0.00002 0.00594 D109 -3.14129 -0.00000 0.00000 -0.00002 -0.00002 -3.14130 D110 0.00131 -0.00000 0.00000 -0.00001 -0.00001 0.00130 D111 0.00226 0.00000 0.00000 0.00001 0.00001 0.00228 D112 -3.13832 0.00001 0.00000 0.00002 0.00002 -3.13830 D113 -3.13796 0.00001 0.00000 0.00002 0.00002 -3.13794 D114 0.00035 0.00000 0.00000 0.00001 0.00001 0.00037 D115 0.00262 0.00001 0.00000 0.00002 0.00002 0.00264 D116 3.14093 0.00000 0.00000 0.00001 0.00001 3.14094 D117 -0.00222 -0.00000 0.00000 -0.00001 -0.00001 -0.00223 D118 3.13440 -0.00001 0.00000 -0.00003 -0.00003 3.13437 D119 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D120 -0.00388 -0.00001 0.00000 -0.00002 -0.00002 -0.00389 D121 3.11575 -0.00002 0.00000 -0.00005 -0.00005 3.11569 D122 -0.00212 -0.00000 0.00000 -0.00001 -0.00001 -0.00212 D123 -0.02098 -0.00001 0.00000 -0.00004 -0.00004 -0.02102 D124 -3.13884 0.00000 0.00000 0.00001 0.00001 -3.13883 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031912 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-9.698222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897713 8.119294 6.743138 2 9 0 -1.899543 10.866011 2.930267 3 9 0 2.410045 9.421320 -0.036950 4 8 0 1.156531 8.360059 4.465140 5 7 0 1.100052 11.259517 4.975206 6 7 0 2.324192 11.014340 5.511408 7 7 0 2.378660 12.866408 4.189104 8 7 0 -0.471066 7.313469 6.519307 9 7 0 3.581191 4.004593 12.048537 10 6 0 3.043687 12.008261 5.007252 11 6 0 1.157416 12.356109 4.191737 12 6 0 -0.011588 10.357205 5.182354 13 6 0 0.015638 9.149251 4.210959 14 6 0 -1.285198 8.303988 4.403452 15 6 0 -1.282296 7.076342 3.493210 16 6 0 -1.428260 7.885553 5.836887 17 6 0 -2.150583 7.398941 8.104922 18 6 0 -0.857268 7.033082 7.813101 19 6 0 2.834440 4.514460 11.338146 20 6 0 0.087122 6.390012 8.727612 21 6 0 -0.211568 6.233992 10.091027 22 6 0 0.682248 5.619732 10.949685 23 6 0 1.910312 5.145546 10.459142 24 6 0 2.222078 5.298970 9.099276 25 6 0 1.318202 5.914034 8.249510 26 6 0 0.128547 9.638888 2.776661 27 6 0 1.230837 9.293436 1.992880 28 6 0 1.334121 9.772408 0.695842 29 6 0 0.376012 10.597246 0.126373 30 6 0 -0.725050 10.953022 0.897999 31 6 0 -0.826056 10.473619 2.193878 32 1 0 4.091822 12.118547 5.249931 33 1 0 0.292035 12.742471 3.669798 34 1 0 0.996052 7.912355 5.315713 35 1 0 -2.138107 8.938660 4.145323 36 1 0 -2.699851 7.271720 9.026617 37 1 0 -1.150027 6.606053 10.489649 38 1 0 0.441757 5.506528 12.001262 39 1 0 3.169832 4.933077 8.718895 40 1 0 1.557044 6.027163 7.197671 41 1 0 2.001865 8.653660 2.402887 42 1 0 0.492352 10.952060 -0.890990 43 1 0 -1.502780 11.600321 0.509342 44 1 0 -0.933959 10.929263 5.061705 45 1 0 0.039332 9.997266 6.212534 46 1 0 -0.407905 6.454040 3.697859 47 1 0 -2.180278 6.475396 3.652498 48 1 0 -1.253689 7.375322 2.442207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804038 0.000000 3 F 8.708454 5.428081 0.000000 4 O 4.656623 4.239720 4.792326 0.000000 5 N 5.382259 3.651602 5.496978 2.944523 0.000000 6 N 6.096453 4.952194 5.773159 3.082745 1.358728 7 N 7.543096 4.887666 5.452445 4.677283 2.198839 8 N 2.566724 5.248077 7.465142 2.822061 4.519287 9 N 9.330285 12.659398 13.295545 9.075074 10.431778 10 C 7.310102 5.482164 5.704187 4.143021 2.083113 11 C 6.395648 3.627216 5.297534 4.005392 1.348936 12 C 3.971651 2.982475 5.829350 2.422290 1.446659 13 C 3.995042 2.873214 4.883845 1.410344 2.492639 14 C 2.847533 3.018553 5.883913 2.443152 3.840765 15 C 3.776157 3.880656 5.620883 2.922406 5.036948 16 C 1.742188 4.189711 7.182836 2.964455 4.303312 17 C 1.712181 6.233831 9.548792 5.010865 5.938501 18 C 2.547173 6.294422 8.831892 4.126148 5.454127 19 C 8.183306 11.551850 12.395572 8.052467 9.433499 20 C 3.979672 7.588848 9.560458 4.815952 6.230462 21 C 4.688080 8.693753 10.936537 6.167857 7.290259 22 C 6.062918 9.924725 11.753447 7.055754 8.226551 23 C 6.765276 10.194247 11.344599 6.843197 8.252922 24 C 6.302212 9.275580 10.024955 5.655164 7.334509 25 C 4.990618 7.947975 9.064138 4.508950 6.272388 26 C 5.215396 2.375411 3.628909 2.354382 2.898941 27 C 6.402226 3.626427 2.350978 2.643631 3.574472 28 C 7.563795 4.079854 1.348281 4.029128 4.536435 29 C 7.787112 3.621078 2.355158 4.943593 4.947123 30 C 6.849535 2.348855 3.612349 4.794611 4.477561 31 C 5.525430 1.359638 4.068941 3.681904 3.473228 32 H 8.190073 6.545697 6.168835 4.833018 3.124755 33 H 6.402631 2.978427 5.408882 4.537120 2.134510 34 H 4.152322 4.774820 5.738236 0.974508 3.366044 35 H 2.827898 2.290842 6.197585 3.360313 4.069492 36 H 2.443728 7.122142 10.624503 6.071510 6.837815 37 H 4.402345 8.709378 11.463382 6.685167 7.558218 38 H 6.754737 10.792993 12.810867 8.089912 9.104707 39 H 7.132370 9.716300 9.868456 5.821686 7.636953 40 H 4.942516 7.319370 8.036644 3.615182 5.703132 41 H 6.567282 4.515929 2.590119 2.248039 3.771019 42 H 8.820262 4.508944 2.598095 5.987297 5.905598 43 H 7.274861 2.560764 4.511838 5.763642 5.180234 44 H 3.818308 2.340808 6.281126 3.365539 2.062463 45 H 3.526266 3.909889 6.708804 2.642341 2.061403 46 H 4.271527 4.720135 5.540252 2.582458 5.195976 47 H 3.573398 4.458468 6.584950 3.917478 5.949617 48 H 4.664153 3.583329 4.873938 3.297139 5.200304 6 7 8 9 10 6 N 0.000000 7 N 2.276315 0.000000 8 N 4.746132 6.662275 0.000000 9 N 9.666988 11.905820 7.611953 0.000000 10 C 1.326546 1.359428 6.056473 10.673674 0.000000 11 C 2.214327 1.323575 5.787724 11.719719 2.084246 12 C 2.448667 3.604987 3.356023 10.020389 3.477262 13 C 3.240238 4.404725 2.989222 10.030369 4.239941 14 C 4.647717 5.855381 2.474021 10.030646 5.729351 15 C 5.708564 6.885617 3.141909 10.309353 6.732776 16 C 4.896544 6.482032 1.307363 8.873615 6.138674 17 C 6.310391 8.108074 2.311332 7.741249 7.604066 18 C 5.591949 7.591593 1.379011 6.841826 6.916838 19 C 8.744122 11.003253 6.479354 1.149894 9.812291 20 C 6.060764 8.233645 2.457836 5.378409 7.358469 21 C 7.089056 9.248293 3.740293 4.815297 8.353660 22 C 7.834069 10.054730 4.881304 3.495714 9.038927 23 C 7.687269 9.957130 5.088531 2.572895 8.837675 24 C 6.748976 9.022219 4.238805 3.495817 7.901537 25 C 5.875571 8.120774 2.855433 4.816606 7.115415 26 C 3.767170 4.180297 4.446854 11.385680 4.368925 27 C 4.066568 4.348221 5.225446 11.602252 4.443325 28 C 5.070731 4.781922 6.574027 12.930611 5.148778 29 C 5.741775 5.066111 7.236736 13.995508 5.738505 30 C 5.530387 4.911765 6.701489 13.826021 5.674757 31 C 4.606783 4.469515 5.368603 12.585167 5.024451 32 H 2.100514 2.149320 6.746854 10.598021 1.081501 33 H 3.241547 2.153843 6.178680 12.544813 3.146336 34 H 3.380024 5.265310 1.989909 8.202711 4.589597 35 H 5.107519 5.985843 3.325068 10.932345 6.084107 36 H 7.183655 8.971808 3.354971 7.697896 8.460398 37 H 7.502404 9.557225 4.089626 5.619800 8.765144 38 H 8.717669 10.906385 5.843809 3.480530 9.897411 39 H 6.927109 9.169662 4.874484 3.481065 7.990647 40 H 5.320144 7.516767 2.495594 5.631950 6.540762 41 H 3.916581 4.591273 4.985621 10.823431 4.372809 42 H 6.659597 5.747195 8.311439 15.007984 6.512614 43 H 6.325327 5.496290 7.453940 14.720559 6.408430 44 H 3.290140 3.935404 3.925919 10.823745 4.121755 45 H 2.597422 4.218850 2.749069 9.083822 3.810899 46 H 5.616908 7.008904 2.950115 9.573218 6.669136 47 H 6.659415 7.868729 3.441275 10.478209 7.729021 48 H 5.955139 6.811581 4.151997 11.270291 6.819899 11 12 13 14 15 11 C 0.000000 12 C 2.518632 0.000000 13 C 3.404110 1.550323 0.000000 14 C 4.736124 2.538597 1.563234 0.000000 15 C 5.857992 3.902815 2.548872 1.528288 0.000000 16 C 5.420157 2.923087 2.515038 1.500096 2.483737 17 C 7.129473 4.676326 4.787384 3.907541 4.703816 18 C 6.745950 4.322707 4.267970 3.663881 4.340965 19 C 10.741277 8.951610 8.956770 8.911898 9.222461 20 C 7.570601 5.321392 5.293266 4.923913 5.453927 21 C 8.611391 6.413731 6.567005 6.147037 6.737002 22 C 9.553765 7.495810 7.636250 7.343653 7.847304 23 C 9.583290 7.661565 7.658932 7.540452 7.902210 24 C 8.661447 6.776229 6.602173 6.586492 6.845997 25 C 7.615229 5.560356 5.336028 5.223192 5.544000 26 C 3.231764 2.514552 1.519770 2.535169 3.011737 27 C 3.770985 3.584406 2.533253 3.622196 3.671829 28 C 4.350634 4.720351 3.805623 4.771107 4.683980 29 C 4.497930 5.076495 4.348609 5.129529 5.146099 30 C 4.044878 4.384030 3.844205 4.429373 4.698328 31 C 3.386645 3.099661 2.555585 3.130548 3.665775 32 H 3.128411 4.465968 5.148928 6.646784 7.575688 33 H 1.081933 2.840688 3.644239 4.767185 5.883428 34 H 4.586535 2.647718 1.926552 2.487911 3.035013 35 H 4.747798 2.758585 2.165012 1.094026 2.150789 36 H 8.006596 5.614742 5.838627 4.943730 5.715438 37 H 8.834655 6.598073 6.873760 6.320051 7.013475 38 H 10.412378 8.380459 8.610449 8.278579 8.821770 39 H 8.924483 7.214549 6.931562 7.059277 7.191858 40 H 7.017898 5.027063 4.587353 4.590199 4.783896 41 H 4.197762 3.831644 2.731269 3.863848 3.802952 42 H 5.314864 6.123179 5.432059 6.180865 6.114881 43 H 4.605202 5.060240 4.692047 5.106589 5.423879 44 H 2.677047 1.092051 2.189509 2.729238 4.174508 45 H 3.301192 1.092437 2.173935 2.809689 4.203953 46 H 6.126056 4.194698 2.776117 2.165598 1.092566 47 H 6.783345 4.702352 3.504772 2.169988 1.092191 48 H 5.803665 4.235900 2.808292 2.170230 1.093076 16 17 18 19 20 16 C 0.000000 17 C 2.429511 0.000000 18 C 2.226693 1.375382 0.000000 19 C 7.732964 6.604879 5.691934 0.000000 20 C 3.590170 2.532391 1.463470 4.228515 0.000000 21 C 4.722891 3.010232 2.498884 3.713524 1.404442 22 C 5.977366 4.391264 3.769063 2.450399 2.425926 23 C 6.326053 5.206823 4.268937 1.423001 2.805515 24 C 5.537018 4.951645 3.760820 2.450099 2.426220 25 C 4.153395 3.776020 2.485034 3.714493 1.403814 26 C 3.855231 6.213063 5.755674 10.338310 6.780171 27 C 4.881528 7.237414 6.583643 10.618105 7.422572 28 C 6.133621 8.524727 7.934826 11.964765 8.803689 29 C 6.574089 8.959357 8.562128 12.990305 9.579436 30 C 5.856319 8.161088 7.949971 12.771911 9.098545 31 C 4.509129 6.793265 6.588925 11.512100 7.758828 32 H 6.980979 8.330263 7.544885 9.821890 7.806920 33 H 5.589753 7.361387 7.147376 11.531156 8.122635 34 H 2.479845 4.236106 3.231852 7.155073 3.845093 35 H 2.115255 4.248448 4.327166 9.799820 5.696018 36 H 3.488282 1.080464 2.219162 6.601062 2.938372 37 H 4.833501 2.704941 2.726164 4.579376 2.163790 38 H 6.867041 5.048061 4.643116 2.673734 3.409266 39 H 6.177827 5.896123 4.631201 2.673613 3.409668 40 H 3.770595 4.056029 2.686918 4.589505 2.152452 41 H 4.914072 7.164520 6.330192 9.882561 6.985162 42 H 7.639145 10.026773 9.640594 14.017127 10.653356 43 H 6.495212 8.704256 8.638359 13.648586 9.859770 44 H 3.179530 4.817106 4.770355 9.733666 5.923367 45 H 2.598898 3.889492 3.485986 8.009101 4.397748 46 H 2.768717 4.832387 4.180004 8.523424 5.054460 47 H 2.706590 4.547295 4.401361 9.384128 5.559242 48 H 3.437247 5.733351 5.396367 10.199758 6.501917 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413006 1.404858 0.000000 24 C 2.789350 2.428576 1.403557 0.000000 25 C 2.415317 2.789623 2.413222 1.384702 0.000000 26 C 8.075205 9.124611 9.076636 7.949416 6.726209 27 C 8.776145 9.696464 9.452210 8.212136 7.111498 28 C 10.157708 11.082010 10.819513 9.561266 8.482052 29 C 10.893923 11.916943 11.783091 10.582660 9.423670 30 C 10.346239 11.465638 11.492926 10.388205 9.143904 31 C 8.984263 10.124197 10.207382 9.151647 7.877711 32 H 8.751192 9.292308 8.973161 8.051089 7.428757 33 H 9.156751 10.192273 10.316360 9.413289 8.285791 34 H 5.203736 6.090668 5.911511 4.759020 3.564300 35 H 6.810152 8.078925 8.404863 7.536591 6.159447 36 H 2.898516 4.226801 5.275068 5.303057 4.311839 37 H 1.085373 2.131125 3.391119 3.874622 3.404301 38 H 2.145935 1.084650 2.159884 3.410887 3.874256 39 H 3.874145 3.411157 2.158702 1.084807 2.147355 40 H 3.397392 3.874130 3.396946 2.142111 1.084532 41 H 8.358324 9.164817 8.787405 7.492934 6.492761 42 H 11.973319 12.987355 12.827771 11.608394 10.469598 43 H 11.057730 12.228759 12.341468 11.285768 10.010095 44 H 6.918200 8.091450 8.406759 7.613328 6.355065 45 H 5.409981 6.482033 6.713675 5.930569 4.738942 46 H 6.399966 7.380615 7.266445 6.117704 4.897813 47 H 6.737117 7.885123 8.051821 7.101557 5.804051 48 H 7.803403 8.899839 8.902474 7.791583 6.517266 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408536 1.386502 0.000000 29 C 2.829084 2.431974 1.386588 0.000000 30 C 2.446415 2.788993 2.382206 1.390799 0.000000 31 C 1.395592 2.379925 2.720694 2.394750 1.385399 32 H 5.288981 5.174444 5.817990 6.509413 6.595455 33 H 3.233675 3.948322 4.330316 4.143055 3.452458 34 H 3.190652 3.606068 4.991722 5.875571 5.632410 35 H 2.738846 4.013560 4.964919 5.022317 4.074248 36 H 7.257084 8.307292 9.587918 9.986711 9.139269 37 H 8.385882 9.224187 10.588458 11.209635 10.539283 38 H 10.112752 10.729913 12.116376 12.920245 12.422084 39 H 8.167265 8.246922 9.547688 10.663943 10.610196 40 H 5.884767 6.153438 7.506685 8.501985 8.316123 41 H 2.149349 1.082545 2.147436 3.406383 3.871410 42 H 3.912600 3.407800 2.148998 1.083723 2.163920 43 H 3.413090 3.872372 3.379949 2.163950 1.083934 44 H 2.831151 4.096335 5.054035 5.117007 4.169011 45 H 3.455664 4.440782 5.671061 6.124923 5.453625 46 H 3.358518 3.695213 4.801909 5.525957 5.308544 47 H 4.013159 4.725610 5.653592 5.996484 5.454730 48 H 2.673232 3.170793 3.936060 4.289500 3.932426 31 32 33 34 35 31 C 0.000000 32 H 6.019200 0.000000 33 H 2.928508 4.162269 0.000000 34 H 4.430124 5.223042 5.151184 0.000000 35 H 2.808152 7.081233 4.538800 3.499438 0.000000 36 H 7.774933 9.158707 8.220463 5.276450 5.188572 37 H 9.158757 9.236840 9.286847 5.751669 6.831386 38 H 11.066351 10.130264 11.036058 7.126838 8.952709 39 H 9.446723 8.032108 9.734564 5.018274 8.070717 40 H 7.105496 6.879226 7.690350 2.722210 5.607832 41 H 3.369432 4.947628 4.609442 3.169503 4.500742 42 H 3.388734 7.213030 4.903722 6.929407 6.028063 43 H 2.136604 7.351280 3.809771 6.553354 4.550653 44 H 2.905802 5.168008 2.593876 3.590431 2.500447 45 H 4.138285 4.674304 3.750402 2.463018 3.183591 46 H 4.312056 7.398859 6.327328 2.591376 3.060582 47 H 4.466237 8.586978 6.737126 3.862669 2.512434 48 H 3.137512 7.678281 5.718614 3.688737 2.475243 36 37 38 39 40 36 H 0.000000 37 H 2.232830 0.000000 38 H 4.672699 2.455139 0.000000 39 H 6.325909 4.959395 4.306411 0.000000 40 H 4.797407 4.301217 4.958772 2.472294 0.000000 41 H 8.239520 8.917558 10.220919 7.422860 5.485098 42 H 11.049615 12.292442 13.995233 11.651050 9.529670 43 H 9.628797 11.165736 13.152177 11.562102 9.228020 44 H 5.675960 6.942579 8.913815 8.134519 5.898985 45 H 4.780250 5.586467 7.337442 6.459713 4.362987 46 H 5.858095 6.833905 8.400369 6.350145 4.036326 47 H 5.457586 6.915571 8.804296 7.528002 5.170758 48 H 6.742149 8.084791 9.886479 8.057848 5.686140 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954882 2.522246 0.000000 44 H 4.568014 6.121231 4.636581 0.000000 45 H 4.491127 7.181707 6.121625 1.772095 0.000000 46 H 3.510310 6.488465 6.152203 4.707912 4.367845 47 H 4.878184 6.915689 6.050065 4.834885 4.887128 48 H 3.497760 5.191523 4.652809 4.426568 4.770940 46 47 48 46 H 0.000000 47 H 1.773082 0.000000 48 H 1.772223 1.770096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396220 0.0704061 0.0647227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1074642932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000634 0.000202 -0.000271 Rot= 1.000000 0.000002 0.000014 0.000019 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2816 1555. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2791 391. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901026 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016217 -0.000014085 -0.000069440 2 9 0.000006237 0.000014853 0.000006666 3 9 0.000002469 0.000003374 -0.000000649 4 8 -0.000051432 -0.000044259 0.000090180 5 7 -0.000210195 0.000349011 0.000378775 6 7 0.000047974 -0.000091062 -0.000152920 7 7 0.000009637 -0.000017802 -0.000029265 8 7 0.000002127 0.000039569 0.000031703 9 7 0.030607413 -0.020910118 0.029096065 10 6 0.000019537 -0.000047743 -0.000067999 11 6 -0.000002612 0.000017022 0.000026365 12 6 -0.000002661 -0.000108307 -0.000226214 13 6 0.000044344 0.000059347 0.000002301 14 6 -0.000010942 -0.000086104 -0.000124106 15 6 -0.000037370 0.000030330 -0.000031986 16 6 -0.000006540 0.000052064 -0.000005775 17 6 0.000048132 -0.000032462 -0.000002792 18 6 -0.000076642 0.000024120 -0.000009507 19 6 -0.029765840 0.020355590 -0.028304438 20 6 0.000138332 -0.000073580 0.000116097 21 6 -0.000089045 0.000095893 -0.000229040 22 6 0.000597793 -0.000234120 -0.000199125 23 6 -0.001020859 0.000683637 -0.000986029 24 6 -0.000118640 -0.000083491 0.000663824 25 6 -0.000217586 0.000121746 -0.000069485 26 6 0.000071026 -0.000107263 -0.000026746 27 6 -0.000048004 -0.000075915 -0.000031077 28 6 0.000001187 0.000009401 0.000004000 29 6 0.000002375 0.000003916 0.000001194 30 6 -0.000002663 0.000001984 0.000001405 31 6 0.000049488 0.000073832 0.000026751 32 1 -0.000001991 0.000005659 0.000004773 33 1 0.000012563 -0.000031364 -0.000043227 34 1 0.000010341 0.000027756 0.000031519 35 1 0.000005973 0.000045428 0.000076247 36 1 0.000010096 0.000008782 0.000001947 37 1 -0.000027241 -0.000001478 -0.000020988 38 1 0.000001514 -0.000003478 0.000024269 39 1 0.000021608 -0.000012353 -0.000005812 40 1 -0.000021918 0.000003732 -0.000016420 41 1 0.000002090 0.000004760 0.000001449 42 1 -0.000005852 -0.000006050 -0.000002761 43 1 -0.000000328 0.000002481 0.000001321 44 1 -0.000059504 -0.000086299 0.000060026 45 1 0.000086601 0.000035851 0.000008724 46 1 -0.000008753 -0.000009246 0.000014067 47 1 -0.000010321 0.000009684 -0.000011345 48 1 0.000014296 -0.000003246 -0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.030607413 RMS 0.005481187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122582 RMS 0.002924121 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315214 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00004 0.00000 -0.00004 -0.00004 3.29222 R2 3.23555 0.00007 0.00000 0.00007 0.00007 3.23562 R3 2.56934 0.00000 0.00000 0.00000 0.00000 2.56935 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84155 0.00001 0.00000 0.00001 0.00001 1.84157 R7 2.56762 0.00000 0.00000 0.00000 0.00000 2.56763 R8 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R9 2.73379 0.00000 0.00000 0.00000 0.00000 2.73379 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56895 -0.00000 0.00000 -0.00000 -0.00000 2.56894 R12 2.50119 0.00000 0.00000 0.00000 0.00000 2.50120 R13 2.47056 0.00004 0.00000 0.00004 0.00004 2.47060 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04456 -0.00000 0.00000 -0.00000 -0.00000 2.04456 R18 2.92969 -0.00000 0.00000 -0.00000 -0.00000 2.92969 R19 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 R20 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R21 2.95408 -0.00001 0.00000 -0.00001 -0.00001 2.95408 R22 2.87195 0.00000 0.00000 0.00000 0.00000 2.87195 R23 2.88805 -0.00000 0.00000 -0.00000 -0.00000 2.88804 R24 2.83477 0.00000 0.00000 0.00000 0.00000 2.83477 R25 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06561 0.00000 0.00000 0.00000 0.00000 2.06562 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63729 0.00000 0.00000 0.00000 0.00000 2.63729 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85581 -0.00001 0.00000 -0.00001 -0.00001 1.85580 A3 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A4 2.12145 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24322 -0.00001 0.00000 -0.00001 -0.00001 2.24321 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95374 0.00004 0.00000 0.00004 0.00004 1.95378 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02235 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14692 -0.00000 0.00000 -0.00000 -0.00000 2.14692 A12 1.93244 0.00000 0.00000 0.00000 0.00000 1.93245 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96358 0.00001 0.00000 0.00001 0.00001 1.96359 A16 1.88228 -0.00001 0.00000 -0.00001 -0.00001 1.88228 A17 1.88044 0.00001 0.00000 0.00001 0.00001 1.88045 A18 1.93239 0.00001 0.00000 0.00001 0.00001 1.93240 A19 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 A20 1.89246 -0.00001 0.00000 -0.00001 -0.00001 1.89246 A21 1.91482 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86531 -0.00000 0.00000 -0.00000 -0.00000 1.86531 A24 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90659 A25 1.91943 0.00002 0.00000 0.00002 0.00002 1.91945 A26 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A27 1.93845 0.00001 0.00000 0.00001 0.00001 1.93846 A28 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A29 1.88179 -0.00000 0.00000 -0.00000 -0.00000 1.88179 A30 1.92330 0.00001 0.00000 0.00001 0.00001 1.92331 A31 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A32 1.88907 -0.00000 0.00000 -0.00000 -0.00000 1.88907 A33 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A34 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89120 -0.00000 0.00000 -0.00000 -0.00000 1.89120 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98747 -0.00001 0.00000 -0.00002 -0.00002 1.98746 A40 2.14133 0.00002 0.00000 0.00002 0.00002 2.14135 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10154 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24938 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20322 0.00004 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09711 -0.00002 0.00000 -0.00002 -0.00002 2.09709 A53 2.07480 0.00004 0.00000 0.00004 0.00004 2.07484 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09752 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10461 -0.00000 0.00000 -0.00000 -0.00000 2.10461 A67 2.13647 0.00001 0.00000 0.00001 0.00001 2.13648 A68 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 A69 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08978 A71 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13912 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12007 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A81 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05364 A83 2.15042 0.00000 0.00000 0.00000 0.00000 2.15042 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 D1 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13962 -0.00002 0.00000 -0.00002 -0.00002 3.13960 D3 0.00474 0.00000 0.00000 0.00000 0.00000 0.00474 D4 -3.12020 -0.00000 0.00000 -0.00000 -0.00000 -3.12020 D5 1.24792 -0.00004 0.00000 -0.00004 -0.00004 1.24788 D6 -0.85413 -0.00002 0.00000 -0.00002 -0.00002 -0.85415 D7 -2.95481 -0.00001 0.00000 -0.00001 -0.00001 -2.95483 D8 0.00674 0.00001 0.00000 0.00001 0.00001 0.00675 D9 3.06735 -0.00011 0.00000 -0.00012 -0.00012 3.06723 D10 -0.00845 -0.00001 0.00000 -0.00001 -0.00001 -0.00846 D11 -3.13076 -0.00007 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-0.00000 -0.00000 -0.00541 D104 3.13421 -0.00001 0.00000 -0.00001 -0.00001 3.13420 D105 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D106 3.11644 -0.00001 0.00000 -0.00001 -0.00001 3.11642 D107 -3.11155 0.00002 0.00000 0.00002 0.00002 -3.11154 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D111 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D112 -3.13830 0.00001 0.00000 0.00001 0.00001 -3.13830 D113 -3.13794 0.00001 0.00000 0.00001 0.00001 -3.13793 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 0.00264 0.00001 0.00000 0.00001 0.00001 0.00265 D116 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D117 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D118 3.13437 -0.00001 0.00000 -0.00001 -0.00001 3.13436 D119 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D120 -0.00389 -0.00001 0.00000 -0.00001 -0.00001 -0.00390 D121 3.11569 -0.00001 0.00000 -0.00002 -0.00002 3.11568 D122 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D123 -0.02102 -0.00001 0.00000 -0.00001 -0.00001 -0.02103 D124 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031576 0.000006 NO RMS Displacement 0.003152 0.000004 NO Predicted change in Energy=-1.733808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898291 8.119778 6.742518 2 9 0 -1.899460 10.866580 2.929676 3 9 0 2.410219 9.421181 -0.037069 4 8 0 1.156144 8.360283 4.464939 5 7 0 1.099728 11.259835 4.974878 6 7 0 2.323881 11.014587 5.511018 7 7 0 2.378406 12.866625 4.188675 8 7 0 -0.471675 7.313844 6.518920 9 7 0 3.597900 3.992525 12.065123 10 6 0 3.043417 12.008451 5.006807 11 6 0 1.157128 12.356404 4.191379 12 6 0 -0.011925 10.357524 5.181977 13 6 0 0.015342 9.149555 4.210603 14 6 0 -1.285573 8.304391 4.402969 15 6 0 -1.282687 7.076747 3.492726 16 6 0 -1.428791 7.885984 5.836398 17 6 0 -2.151281 7.399360 8.104380 18 6 0 -0.857968 7.033440 7.812690 19 6 0 2.834001 4.514206 11.338409 20 6 0 0.086381 6.390284 8.727296 21 6 0 -0.212303 6.234204 10.090602 22 6 0 0.681605 5.619812 10.949292 23 6 0 1.909465 5.145672 10.458943 24 6 0 2.221214 5.299118 9.099355 25 6 0 1.317405 5.914278 8.249379 26 6 0 0.128455 9.639134 2.776301 27 6 0 1.230776 9.293506 1.992640 28 6 0 1.334266 9.772437 0.695603 29 6 0 0.376337 10.597402 0.126016 30 6 0 -0.724752 10.953357 0.897522 31 6 0 -0.825962 10.473996 2.193401 32 1 0 4.091570 12.118677 5.249435 33 1 0 0.291764 12.742774 3.669422 34 1 0 0.995529 7.912632 5.315523 35 1 0 -2.138408 8.939134 4.144762 36 1 0 -2.700631 7.272158 9.026025 37 1 0 -1.150773 6.606265 10.489224 38 1 0 0.441072 5.506567 12.000869 39 1 0 3.168997 4.933184 8.719047 40 1 0 1.556365 6.027400 7.197559 41 1 0 2.001672 8.653631 2.402741 42 1 0 0.492834 10.952177 -0.891343 43 1 0 -1.502344 11.600767 0.508772 44 1 0 -0.934284 10.929591 5.061282 45 1 0 0.038932 9.997586 6.212160 46 1 0 -0.408369 6.454369 3.697464 47 1 0 -2.180738 6.475880 3.651926 48 1 0 -1.253950 7.375719 2.441722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804201 0.000000 3 F 8.708429 5.428083 0.000000 4 O 4.656571 4.239725 4.792315 0.000000 5 N 5.382255 3.651387 5.497058 2.944592 0.000000 6 N 6.096523 4.951953 5.773012 3.082729 1.358729 7 N 7.543090 4.887269 5.452432 4.677325 2.198842 8 N 2.566709 5.248159 7.465064 2.821997 4.519316 9 N 9.357608 12.685818 13.317054 9.099576 10.455918 10 C 7.310154 5.481821 5.703998 4.143012 2.083115 11 C 6.395603 3.626872 5.297693 4.005474 1.348937 12 C 3.971638 2.982413 5.829405 2.422292 1.446660 13 C 3.995033 2.873223 4.883844 1.410343 2.492647 14 C 2.847531 3.018652 5.883879 2.443143 3.840754 15 C 3.776142 3.880756 5.620798 2.922423 5.036954 16 C 1.742167 4.189810 7.182788 2.964413 4.303312 17 C 1.712219 6.233986 9.548729 5.010784 5.938527 18 C 2.547217 6.294560 8.831822 4.126088 5.454188 19 C 8.184225 11.552709 12.395947 8.053080 9.434285 20 C 3.979794 7.589017 9.560369 4.815909 6.230573 21 C 4.688240 8.693921 10.936369 6.167735 7.290338 22 C 6.063203 9.924953 11.753240 7.055650 8.226683 23 C 6.765474 10.194437 11.344470 6.843194 8.253098 24 C 6.302391 9.275857 10.025038 5.655345 7.334793 25 C 4.990687 7.948128 9.064095 4.508983 6.272536 26 C 5.215411 2.375413 3.628912 2.354379 2.898928 27 C 6.402201 3.626427 2.350979 2.643622 3.574545 28 C 7.563796 4.079855 1.348282 4.029119 4.536470 29 C 7.787163 3.621079 2.355159 4.943587 4.947077 30 C 6.849629 2.348855 3.612350 4.794608 4.477442 31 C 5.525519 1.359639 4.068942 3.681903 3.473102 32 H 8.190156 6.545340 6.168513 4.832979 3.124758 33 H 6.402536 2.978051 5.409151 4.537205 2.134510 34 H 4.152236 4.774833 5.738232 0.974516 3.366105 35 H 2.827915 2.290977 6.197588 3.360306 4.069431 36 H 2.443754 7.122304 10.624442 6.071428 6.837843 37 H 4.402539 8.709626 11.463301 6.685092 7.558339 38 H 6.755032 10.793255 12.810686 8.089825 9.104859 39 H 7.132533 9.716545 9.868507 5.821857 7.637224 40 H 4.942577 7.319508 8.036582 3.615208 5.703262 41 H 6.567214 4.515930 2.590119 2.248028 3.771165 42 H 8.820320 4.508945 2.598095 5.987290 5.905550 43 H 7.274994 2.560763 4.511839 5.763640 5.180069 44 H 3.818236 2.340786 6.281256 3.365539 2.062458 45 H 3.526290 3.909887 6.708809 2.642291 2.061414 46 H 4.271493 4.720217 5.540140 2.582485 5.196022 47 H 3.573380 4.458588 6.584859 3.917492 5.949612 48 H 4.664153 3.583419 4.873855 3.297169 5.200292 6 7 8 9 10 6 N 0.000000 7 N 2.276316 0.000000 8 N 4.746209 6.662311 0.000000 9 N 9.689621 11.927919 7.638911 0.000000 10 C 1.326547 1.359427 6.056541 10.694968 0.000000 11 C 2.214325 1.323576 5.787734 11.743410 2.084245 12 C 2.448671 3.604985 3.356006 10.045982 3.477262 13 C 3.240182 4.404675 2.989206 10.056001 4.239866 14 C 4.647698 5.855309 2.474038 10.057291 5.729296 15 C 5.708539 6.885538 3.141944 10.335306 6.732705 16 C 4.896588 6.482016 1.307384 8.900767 6.138696 17 C 6.310504 8.108132 2.311292 7.768339 7.604180 18 C 5.592082 7.591683 1.379017 6.869142 6.916973 19 C 8.744921 11.004053 6.480195 1.176353 9.813091 20 C 6.060943 8.233800 2.457908 5.405655 7.358662 21 C 7.089209 9.248434 3.740295 4.841642 8.353838 22 C 7.834251 10.054918 4.881392 3.521068 9.039137 23 C 7.687513 9.957373 5.088671 2.600072 8.837950 24 C 6.749318 9.022564 4.239035 3.521111 7.901906 25 C 5.875777 8.120971 2.855534 4.842902 7.115639 26 C 3.767021 4.180165 4.446833 11.410672 4.368732 27 C 4.066447 4.348196 5.225382 11.625773 4.443174 28 C 5.070552 4.781818 6.573974 12.953664 5.148537 29 C 5.741535 5.065851 7.236719 14.019456 5.738161 30 C 5.530123 4.911402 6.701509 13.851130 5.674376 31 C 4.606553 4.469202 5.368631 12.610746 5.024131 32 H 2.100516 2.149319 6.746941 10.617516 1.081501 33 H 3.241545 2.153843 6.178654 12.569216 3.146335 34 H 3.380068 5.265376 1.989824 8.227799 4.589649 35 H 5.107464 5.985710 3.325086 10.959301 6.084006 36 H 7.183785 8.971881 3.354931 7.724222 8.460536 37 H 7.502603 9.557413 4.089640 5.644908 8.765371 38 H 8.717878 10.906608 5.843895 3.501716 9.897656 39 H 6.927418 9.169994 4.874689 3.502145 7.990989 40 H 5.320294 7.516923 2.495683 5.657010 6.540924 41 H 3.916544 4.591384 4.985519 10.845989 4.372780 42 H 6.659344 5.746919 8.311422 15.031573 6.512247 43 H 6.325035 5.495844 7.453983 14.746087 6.407999 44 H 3.290156 3.935411 3.925856 10.849763 4.121772 45 H 2.597476 4.218889 2.749053 9.109565 3.810956 46 H 5.616917 7.008882 2.950139 9.598364 6.669110 47 H 6.659405 7.868641 3.441328 10.504361 7.728961 48 H 5.955066 6.811454 4.152027 11.295853 6.819767 11 12 13 14 15 11 C 0.000000 12 C 2.518629 0.000000 13 C 3.404105 1.550323 0.000000 14 C 4.736072 2.538581 1.563230 0.000000 15 C 5.857951 3.902808 2.548874 1.528287 0.000000 16 C 5.420122 2.923062 2.515023 1.500098 2.483749 17 C 7.129476 4.676325 4.787372 3.907553 4.703816 18 C 6.745995 4.322728 4.267979 3.663927 4.341009 19 C 10.742067 8.952392 8.957506 8.912728 9.223258 20 C 7.570709 5.321461 5.293311 4.924009 5.454017 21 C 8.611476 6.413776 6.567000 6.147094 6.737031 22 C 9.553909 7.495920 7.636290 7.343780 7.847387 23 C 9.583477 7.661691 7.659016 7.540596 7.902346 24 C 8.661744 6.776447 6.602397 6.586750 6.846282 25 C 7.615381 5.560441 5.336112 5.223313 5.544146 26 C 3.231745 2.514571 1.519771 2.535165 3.011712 27 C 3.771104 3.584455 2.533252 3.622161 3.671753 28 C 4.350715 4.720393 3.805623 4.771088 4.683917 29 C 4.497877 5.076517 4.348612 5.129539 5.146077 30 C 4.044689 4.384027 3.844210 4.429413 4.698348 31 C 3.386447 3.099646 2.555590 3.130594 3.665807 32 H 3.128410 4.465969 5.148834 6.646725 7.575600 33 H 1.081932 2.840681 3.644243 4.767109 5.883364 34 H 4.586603 2.647697 1.926550 2.487902 3.035055 35 H 4.747680 2.758546 2.165006 1.094028 2.150790 36 H 8.006602 5.614743 5.838615 4.943738 5.715431 37 H 8.834781 6.598166 6.873808 6.320151 7.013540 38 H 10.412547 8.380589 8.610508 8.278720 8.821865 39 H 8.924774 7.214748 6.931767 7.059516 7.192134 40 H 7.018034 5.027134 4.587429 4.590319 4.784050 41 H 4.197977 3.831706 2.731265 3.863788 3.802846 42 H 5.314810 6.123202 5.432062 6.180877 6.114858 43 H 4.604929 5.060222 4.692053 5.106648 5.423927 44 H 2.677038 1.092050 2.189514 2.729186 4.174465 45 H 3.301204 1.092437 2.173924 2.809697 4.203962 46 H 6.126072 4.194707 2.776125 2.165595 1.092567 47 H 6.783283 4.702337 3.504772 2.169986 1.092191 48 H 5.803605 4.235893 2.808298 2.170235 1.093077 16 17 18 19 20 16 C 0.000000 17 C 2.429514 0.000000 18 C 2.226747 1.375368 0.000000 19 C 7.733848 6.605762 5.692791 0.000000 20 C 3.590286 2.532467 1.463540 4.229302 0.000000 21 C 4.722974 3.010367 2.498909 3.714213 1.404342 22 C 5.977541 4.391533 3.769204 2.450834 2.425940 23 C 6.326230 5.206989 4.269076 1.423719 2.805583 24 C 5.537265 4.951738 3.760950 2.450501 2.426229 25 C 4.153515 3.776013 2.485050 3.715155 1.403712 26 C 3.855222 6.213067 5.755683 10.338982 6.780202 27 C 4.881484 7.237366 6.583596 10.618637 7.422529 28 C 6.133593 8.524700 7.934792 11.965263 8.803651 29 C 6.574096 8.959387 8.562143 12.990887 9.579454 30 C 5.856359 8.161169 7.950034 12.772608 9.098623 31 C 4.509172 6.793344 6.588995 11.512845 7.758921 32 H 6.981017 8.330417 7.545054 9.822681 7.807147 33 H 5.589678 7.361344 7.147380 11.531941 8.122709 34 H 2.479788 4.235987 3.231761 7.155727 3.845035 35 H 2.115257 4.248487 4.327227 9.800683 5.696134 36 H 3.488278 1.080461 2.219138 6.601937 2.938431 37 H 4.833608 2.705088 2.726178 4.579983 2.163697 38 H 6.867220 5.048325 4.643241 2.673901 3.409258 39 H 6.178054 5.896202 4.631308 2.673728 3.409653 40 H 3.770709 4.056012 2.686914 4.590071 2.152355 41 H 4.913995 7.164418 6.330095 9.883004 6.985061 42 H 7.639154 10.026808 9.640609 14.017680 10.653369 43 H 6.495276 8.704378 8.638455 13.649332 9.859884 44 H 3.179448 4.817059 4.770331 9.734447 5.923405 45 H 2.598898 3.889512 3.486012 8.009887 4.397816 46 H 2.768721 4.832355 4.180018 8.524156 5.054512 47 H 2.706609 4.547310 4.401426 9.384977 5.559364 48 H 3.437260 5.733363 5.396411 10.200521 6.502000 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412980 1.404597 0.000000 24 C 2.789079 2.428066 1.403286 0.000000 25 C 2.415050 2.789352 2.413186 1.384830 0.000000 26 C 8.075188 9.124620 9.076683 7.949616 6.726271 27 C 8.776036 9.696352 9.452166 8.212278 7.111502 28 C 10.157607 11.081895 10.819455 9.561397 8.482052 29 C 10.893896 11.916916 11.783090 10.582826 9.423708 30 C 10.346291 11.465715 11.493001 10.388417 9.143988 31 C 8.984331 10.124302 10.207486 9.151877 7.877811 32 H 8.751414 9.292549 8.973480 8.051491 7.429011 33 H 9.156808 10.192403 10.316516 9.413553 8.285910 34 H 5.203592 6.090561 5.911524 4.759217 3.564342 35 H 6.810253 8.079109 8.405029 7.536844 6.159568 36 H 2.898698 4.227141 5.275242 5.303096 4.311802 37 H 1.085382 2.131281 3.391062 3.874359 3.404064 38 H 2.146036 1.084663 2.159620 3.410384 3.873999 39 H 3.873887 3.410655 2.158427 1.084820 2.147446 40 H 3.397154 3.873866 3.396873 2.142253 1.084538 41 H 8.358141 9.164615 8.787301 7.493037 6.492722 42 H 11.973287 12.987316 12.827756 11.608550 10.469629 43 H 11.057833 12.228896 12.341579 11.285999 10.010201 44 H 6.918236 8.091570 8.406864 7.613503 6.355110 45 H 5.410035 6.482156 6.713801 5.930755 4.739003 46 H 6.399933 7.380619 7.266543 6.117986 4.897951 47 H 6.737188 7.885265 8.051999 7.101862 5.804220 48 H 7.803426 8.899906 8.902591 7.791862 6.517403 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408538 1.386503 0.000000 29 C 2.829087 2.431974 1.386588 0.000000 30 C 2.446417 2.788993 2.382205 1.390799 0.000000 31 C 1.395593 2.379923 2.720693 2.394751 1.385400 32 H 5.288743 5.174210 5.817642 6.508968 6.595004 33 H 3.233716 3.948518 4.330509 4.143126 3.452354 34 H 3.190654 3.606065 4.991721 5.875574 5.632416 35 H 2.738860 4.013554 4.964933 5.022361 4.074320 36 H 7.257090 8.307245 9.587895 9.986748 9.139359 37 H 8.385934 9.224152 10.588441 11.209698 10.539424 38 H 10.112788 10.729827 12.116290 12.920252 12.422197 39 H 8.167441 8.247040 9.547789 10.664075 10.610373 40 H 5.884816 6.153425 7.506668 8.502006 8.316190 41 H 2.149349 1.082545 2.147435 3.406382 3.871410 42 H 3.912604 3.407800 2.148997 1.083723 2.163921 43 H 3.413092 3.872371 3.379948 2.163951 1.083935 44 H 2.831224 4.096440 5.054154 5.117121 4.169096 45 H 3.455666 4.440785 5.671066 6.124930 5.453631 46 H 3.358489 3.695121 4.801825 5.525914 5.308546 47 H 4.013137 4.725534 5.653529 5.996467 5.454763 48 H 2.673207 3.170717 3.935995 4.289473 3.932442 31 32 33 34 35 31 C 0.000000 32 H 6.018841 0.000000 33 H 2.928361 4.162268 0.000000 34 H 4.430131 5.223088 5.151234 0.000000 35 H 2.808225 7.081132 4.538652 3.499422 0.000000 36 H 7.775018 9.158896 8.220418 5.276328 5.188606 37 H 9.158904 9.237112 9.286946 5.751556 6.831537 38 H 11.066487 10.130547 11.036213 7.126740 8.952913 39 H 9.446923 8.032475 9.734828 5.018471 8.070952 40 H 7.105582 6.879397 7.690462 2.722259 5.607951 41 H 3.369431 4.947513 4.609702 3.169495 4.500712 42 H 3.388735 7.212543 4.903799 6.929409 6.028111 43 H 2.136604 7.350782 3.809554 6.553362 4.550746 44 H 2.905863 5.168030 2.593858 3.590384 2.500368 45 H 4.138289 4.674371 3.750400 2.462939 3.183593 46 H 4.312075 7.398814 6.327322 2.591443 3.060583 47 H 4.466279 8.586911 6.737027 3.862704 2.512429 48 H 3.137541 7.678118 5.718545 3.688789 2.475253 36 37 38 39 40 36 H 0.000000 37 H 2.233031 0.000000 38 H 4.673040 2.455274 0.000000 39 H 6.325944 4.959146 4.305891 0.000000 40 H 4.797367 4.301016 4.958521 2.472411 0.000000 41 H 8.239418 8.917444 10.220740 7.422944 5.485040 42 H 11.049658 12.292506 13.995230 11.651168 9.529683 43 H 9.628933 11.165933 13.152354 11.562296 9.228108 44 H 5.675913 6.942663 8.913958 8.134682 5.899024 45 H 4.780272 5.586567 7.337582 6.459872 4.363025 46 H 5.858055 6.833904 8.400382 6.350422 4.036477 47 H 5.457590 6.915669 8.804448 7.528299 5.170937 48 H 6.742155 8.084862 9.886562 8.058117 5.686283 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954882 2.522246 0.000000 44 H 4.568114 6.121349 4.636649 0.000000 45 H 4.491128 7.181715 6.121630 1.772090 0.000000 46 H 3.510179 6.488419 6.152231 4.707886 4.367855 47 H 4.878074 6.915671 6.050132 4.834819 4.887141 48 H 3.497664 5.191496 4.652851 4.426543 4.770947 46 47 48 46 H 0.000000 47 H 1.773084 0.000000 48 H 1.772224 1.770095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394700 0.0703548 0.0646703 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2287558457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000494 -0.000263 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1318 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2788 2672. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975662 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014973 -0.000045728 0.000008217 2 9 0.000006225 0.000011468 0.000007715 3 9 -0.000000302 0.000003920 0.000001517 4 8 -0.000058719 -0.000050406 0.000100728 5 7 -0.000209761 0.000344684 0.000376678 6 7 0.000049918 -0.000091998 -0.000151652 7 7 0.000005472 -0.000019368 -0.000029008 8 7 0.000013667 0.000032207 0.000007363 9 7 -0.010076626 0.006871520 -0.009580891 10 6 0.000018346 -0.000048806 -0.000065386 11 6 -0.000001365 0.000018155 0.000021335 12 6 -0.000000266 -0.000103305 -0.000224980 13 6 0.000053371 0.000064085 0.000002614 14 6 -0.000012964 -0.000078414 -0.000127467 15 6 -0.000039522 0.000020790 -0.000027430 16 6 0.000060878 0.000016824 0.000017794 17 6 -0.000019245 -0.000003351 -0.000003343 18 6 0.000024950 -0.000012151 0.000002581 19 6 0.009813093 -0.006673131 0.009321510 20 6 -0.000037281 0.000036451 -0.000036320 21 6 0.000031497 -0.000032718 0.000074911 22 6 -0.000191680 0.000082647 0.000066797 23 6 0.000330277 -0.000242631 0.000320187 24 6 0.000044227 0.000034713 -0.000217478 25 6 0.000076152 -0.000033352 0.000023975 26 6 0.000068744 -0.000105242 -0.000029329 27 6 -0.000046901 -0.000077148 -0.000029232 28 6 0.000003911 0.000008150 0.000002771 29 6 0.000000879 0.000004361 0.000002118 30 6 -0.000001539 0.000001392 0.000001036 31 6 0.000048706 0.000074441 0.000026978 32 1 -0.000002332 0.000005493 0.000005006 33 1 0.000011720 -0.000029558 -0.000041077 34 1 0.000022176 0.000035092 0.000016695 35 1 0.000005725 0.000044625 0.000077528 36 1 0.000003177 0.000011652 0.000005803 37 1 0.000001315 -0.000020831 0.000003703 38 1 0.000003638 0.000003186 -0.000007406 39 1 -0.000007824 -0.000000594 -0.000000509 40 1 0.000003283 -0.000011706 0.000002794 41 1 0.000002183 0.000005024 0.000000330 42 1 -0.000005895 -0.000005976 -0.000002494 43 1 -0.000000253 0.000002263 0.000001591 44 1 -0.000059328 -0.000086025 0.000059624 45 1 0.000088333 0.000038572 0.000009909 46 1 -0.000009328 -0.000008465 0.000013742 47 1 -0.000009252 0.000009097 -0.000012533 48 1 0.000013495 0.000000092 0.000002986 ------------------------------------------------------------------- Cartesian Forces: Max 0.010076626 RMS 0.001805077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510563 RMS 0.000962863 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315986 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29222 0.00001 0.00000 0.00005 0.00005 3.29227 R2 3.23562 -0.00002 0.00000 -0.00007 -0.00007 3.23555 R3 2.56935 0.00000 0.00000 0.00000 0.00000 2.56935 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84157 -0.00001 0.00000 -0.00002 -0.00002 1.84155 R7 2.56763 0.00000 0.00000 0.00001 0.00001 2.56763 R8 2.54912 0.00000 0.00000 0.00001 0.00001 2.54913 R9 2.73379 -0.00000 0.00000 -0.00001 -0.00001 2.73378 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56894 0.00000 0.00000 0.00000 0.00000 2.56895 R12 2.50120 -0.00000 0.00000 -0.00001 -0.00001 2.50119 R13 2.47060 -0.00001 0.00000 -0.00004 -0.00004 2.47056 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04456 -0.00000 0.00000 -0.00000 -0.00000 2.04455 R18 2.92969 0.00000 0.00000 0.00001 0.00001 2.92969 R19 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06367 R20 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R21 2.95408 0.00001 0.00000 0.00002 0.00002 2.95410 R22 2.87195 -0.00000 0.00000 -0.00001 -0.00001 2.87194 R23 2.88804 -0.00000 0.00000 -0.00001 -0.00001 2.88804 R24 2.83477 0.00000 0.00000 0.00000 0.00000 2.83478 R25 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R44 2.63729 -0.00000 0.00000 -0.00000 -0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85580 0.00001 0.00000 0.00002 0.00002 1.85581 A3 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A4 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A5 2.24321 -0.00001 0.00000 -0.00003 -0.00003 2.24318 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95378 -0.00001 0.00000 -0.00004 -0.00004 1.95374 A9 2.02235 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14692 -0.00000 0.00000 -0.00000 -0.00000 2.14692 A12 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A13 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96359 0.00000 0.00000 0.00001 0.00001 1.96361 A16 1.88228 -0.00001 0.00000 -0.00002 -0.00002 1.88226 A17 1.88045 0.00001 0.00000 0.00003 0.00003 1.88049 A18 1.93240 0.00001 0.00000 0.00003 0.00003 1.93243 A19 1.91061 -0.00001 0.00000 -0.00004 -0.00004 1.91058 A20 1.89246 -0.00001 0.00000 -0.00002 -0.00002 1.89243 A21 1.91483 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-0.00391 D121 3.11568 -0.00001 0.00000 -0.00004 -0.00004 3.11564 D122 -0.00213 -0.00000 0.00000 -0.00001 -0.00001 -0.00213 D123 -0.02103 -0.00001 0.00000 -0.00003 -0.00003 -0.02105 D124 -3.13883 0.00000 0.00000 0.00001 0.00001 -3.13882 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031882 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.686247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897706 8.119170 6.743196 2 9 0 -1.898963 10.866642 2.930511 3 9 0 2.410056 9.420616 -0.036878 4 8 0 1.156639 8.360181 4.465421 5 7 0 1.099793 11.259942 4.975143 6 7 0 2.324287 11.014782 5.510554 7 7 0 2.377891 12.866813 4.188158 8 7 0 -0.470989 7.313526 6.519464 9 7 0 3.581029 4.004195 12.048593 10 6 0 3.043447 12.008696 5.005910 11 6 0 1.156658 12.356499 4.191581 12 6 0 -0.011551 10.357326 5.182537 13 6 0 0.015761 9.149364 4.211148 14 6 0 -1.285094 8.304109 4.403608 15 6 0 -1.282261 7.076525 3.493290 16 6 0 -1.428168 7.885613 5.837026 17 6 0 -2.150631 7.398727 8.104961 18 6 0 -0.857274 7.032972 7.813197 19 6 0 2.834329 4.514164 11.338221 20 6 0 0.087086 6.389850 8.727703 21 6 0 -0.211716 6.233606 10.091068 22 6 0 0.682078 5.619306 10.949721 23 6 0 1.910224 5.145289 10.459220 24 6 0 2.222092 5.298917 9.099401 25 6 0 1.318240 5.914024 8.249641 26 6 0 0.128721 9.638867 2.776812 27 6 0 1.230881 9.293086 1.992993 28 6 0 1.334250 9.772007 0.695943 29 6 0 0.376349 10.597100 0.126491 30 6 0 -0.724575 10.953213 0.898159 31 6 0 -0.825658 10.473869 2.194053 32 1 0 4.091731 12.119016 5.247935 33 1 0 0.291006 12.742682 3.669966 34 1 0 0.996165 7.912591 5.316054 35 1 0 -2.137975 8.938857 4.145546 36 1 0 -2.699955 7.271396 9.026608 37 1 0 -1.150254 6.605504 10.489655 38 1 0 0.441502 5.505934 12.001260 39 1 0 3.169902 4.933139 8.719048 40 1 0 1.557156 6.027299 7.197834 41 1 0 2.001760 8.653123 2.402987 42 1 0 0.492746 10.951854 -0.890886 43 1 0 -1.502126 11.600744 0.509528 44 1 0 -0.934087 10.929164 5.062132 45 1 0 0.039666 9.997358 6.212694 46 1 0 -0.407917 6.454150 3.697926 47 1 0 -2.180291 6.475634 3.652519 48 1 0 -1.253613 7.375568 2.442308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804441 0.000000 3 F 8.708358 5.428078 0.000000 4 O 4.656614 4.239693 4.792314 0.000000 5 N 5.382421 3.650718 5.497297 2.944769 0.000000 6 N 6.096981 4.951202 5.772584 3.082631 1.358732 7 N 7.543226 4.886086 5.452361 4.677399 2.198844 8 N 2.566724 5.248269 7.464976 2.822012 4.519567 9 N 9.330287 12.659498 13.295390 9.075063 10.432453 10 C 7.310532 5.480783 5.703425 4.142927 2.083116 11 C 6.395589 3.625850 5.298139 4.005689 1.348940 12 C 3.971761 2.982172 5.829572 2.422295 1.446657 13 C 3.995104 2.873193 4.883846 1.410344 2.492660 14 C 2.847524 3.018845 5.883760 2.443158 3.840741 15 C 3.776063 3.880983 5.620503 2.922506 5.036968 16 C 1.742192 4.189990 7.182684 2.964413 4.303433 17 C 1.712181 6.234156 9.548688 5.010856 5.938855 18 C 2.547172 6.294661 8.831759 4.126128 5.454533 19 C 8.183309 11.551953 12.395409 8.052445 9.434135 20 C 3.979673 7.589038 9.560315 4.815931 6.230977 21 C 4.688085 8.693986 10.936453 6.167870 7.290871 22 C 6.062922 9.924920 11.753350 7.055760 8.227201 23 C 6.765279 10.194373 11.344441 6.843175 8.253538 24 C 6.302211 9.275660 10.024736 5.655112 7.335045 25 C 4.990616 7.948079 9.063920 4.508893 6.272869 26 C 5.215452 2.375406 3.628908 2.354370 2.898884 27 C 6.402167 3.626423 2.350977 2.643620 3.574763 28 C 7.563768 4.079851 1.348280 4.029115 4.536572 29 C 7.787191 3.621080 2.355158 4.943579 4.946934 30 C 6.849727 2.348858 3.612348 4.794595 4.477076 31 C 5.525640 1.359642 4.068935 3.681887 3.472713 32 H 8.190653 6.544257 6.167548 4.832798 3.124758 33 H 6.402303 2.976958 5.409916 4.537443 2.134512 34 H 4.152306 4.774830 5.738215 0.974507 3.366262 35 H 2.827873 2.291242 6.197528 3.360308 4.069252 36 H 2.443726 7.122484 10.624412 6.071507 6.838198 37 H 4.402355 8.709680 11.463357 6.685211 7.558859 38 H 6.754743 10.793214 12.810805 8.089933 9.105398 39 H 7.132367 9.716327 9.868185 5.821614 7.637448 40 H 4.942511 7.319429 8.036361 3.615084 5.703516 41 H 6.567136 4.515926 2.590115 2.248039 3.771610 42 H 8.820344 4.508947 2.598095 5.987282 5.905398 43 H 7.275136 2.560770 4.511838 5.763624 5.179560 44 H 3.818093 2.340663 6.281633 3.365542 2.062438 45 H 3.526638 3.909816 6.708839 2.642146 2.061436 46 H 4.271418 4.720405 5.539824 2.582603 5.196163 47 H 3.573259 4.458856 6.584516 3.917579 5.949613 48 H 4.664078 3.583632 4.873506 3.297236 5.200206 6 7 8 9 10 6 N 0.000000 7 N 2.276317 0.000000 8 N 4.746658 6.662590 0.000000 9 N 9.668179 11.907139 7.611950 0.000000 10 C 1.326545 1.359429 6.056958 10.675224 0.000000 11 C 2.214328 1.323572 5.787905 11.720545 2.084244 12 C 2.448670 3.604962 3.356065 10.020560 3.477246 13 C 3.239990 4.404499 2.989239 10.030426 4.239612 14 C 4.647656 5.855095 2.474039 10.030663 5.729136 15 C 5.708450 6.885273 3.141983 10.309413 6.732465 16 C 4.896857 6.482068 1.307362 8.873613 6.138886 17 C 6.311235 8.108565 2.311332 7.741253 7.604892 18 C 5.592790 7.592160 1.379011 6.841828 6.917681 19 C 8.745278 11.004476 6.479350 1.149894 9.813761 20 C 6.061775 8.234458 2.457834 5.378410 7.359569 21 C 7.090280 9.249316 3.740295 4.815297 8.355034 22 C 7.835340 10.055887 4.881304 3.495714 9.040424 23 C 7.688413 9.958256 5.088527 2.572895 8.839069 24 C 6.749917 9.023172 4.238799 3.495818 7.902685 25 C 5.876432 8.121562 2.855426 4.816606 7.116400 26 C 3.766563 4.179749 4.446831 11.385688 4.368135 27 C 4.066080 4.348092 5.225319 11.602183 4.442702 28 C 5.070024 4.781483 6.573920 12.930520 5.147811 29 C 5.740823 5.065067 7.236707 13.995459 5.737138 30 C 5.529334 4.910321 6.701544 13.826035 5.673241 31 C 4.605857 4.468262 5.368681 12.585210 5.023168 32 H 2.100514 2.149319 6.747439 10.600004 1.081501 33 H 3.241548 2.153839 6.178673 12.545389 3.146334 34 H 3.380137 5.265513 1.989879 8.202692 4.589731 35 H 5.107298 5.985290 3.325061 10.932340 6.083690 36 H 7.184607 8.972391 3.354971 7.697905 8.461365 37 H 7.503707 9.558277 4.089635 5.619798 8.766589 38 H 8.719034 10.907644 5.843811 3.480529 9.899038 39 H 6.927907 9.170574 4.874475 3.481067 7.991677 40 H 5.320752 7.517361 2.495584 5.631951 6.541461 41 H 3.916431 4.591677 4.985417 10.823323 4.372665 42 H 6.658599 5.746088 8.311408 15.007916 6.511160 43 H 6.324163 5.494523 7.454046 14.720598 6.406724 44 H 3.290199 3.935418 3.925699 10.823682 4.121812 45 H 2.597623 4.218983 2.749151 9.083885 3.811104 46 H 5.616932 7.008801 2.950183 9.573276 6.669012 47 H 6.659383 7.868361 3.441387 10.478304 7.728770 48 H 5.954778 6.810990 4.152053 11.270343 6.819286 11 12 13 14 15 11 C 0.000000 12 C 2.518610 0.000000 13 C 3.404077 1.550327 0.000000 14 C 4.735923 2.538571 1.563240 0.000000 15 C 5.857820 3.902808 2.548890 1.528282 0.000000 16 C 5.420114 2.923102 2.515050 1.500099 2.483749 17 C 7.129670 4.676487 4.787459 3.907542 4.703763 18 C 6.746255 4.322840 4.268028 3.663893 4.340979 19 C 10.742032 8.951761 8.956818 8.911913 9.222524 20 C 7.571082 5.321541 5.293324 4.923928 5.453963 21 C 8.611980 6.413954 6.567104 6.147058 6.737006 22 C 9.554446 7.496023 7.636338 7.343673 7.847323 23 C 9.583982 7.661719 7.658983 7.540467 7.902266 24 C 8.662061 6.776318 6.602186 6.586502 6.846083 25 C 7.615736 5.560431 5.336038 5.223200 5.544085 26 C 3.231679 2.514632 1.519768 2.535136 3.011612 27 C 3.771445 3.584612 2.533256 3.622053 3.671501 28 C 4.350934 4.720521 3.805623 4.771003 4.683685 29 C 4.497702 5.076570 4.348607 5.129515 5.145946 30 C 4.044117 4.383992 3.844199 4.429459 4.698343 31 C 3.385852 3.099580 2.555576 3.130667 3.665849 32 H 3.128408 4.465955 5.148523 6.646552 7.575307 33 H 1.081931 2.840657 3.644251 4.766891 5.883172 34 H 4.586776 2.647650 1.926556 2.487968 3.035243 35 H 4.747315 2.758457 2.164993 1.094033 2.150806 36 H 8.006823 5.614922 5.838709 4.943729 5.715368 37 H 8.835243 6.598357 6.873897 6.320080 7.013444 38 H 10.413106 8.380707 8.610557 8.278601 8.821772 39 H 8.925098 7.214594 6.931546 7.059281 7.191968 40 H 7.018314 5.027067 4.587318 4.590201 4.784016 41 H 4.198602 3.831923 2.731281 3.863638 3.802527 42 H 5.314629 6.123255 5.432056 6.180852 6.114722 43 H 4.604108 5.060130 4.692039 5.106736 5.423995 44 H 2.677006 1.092047 2.189537 2.729061 4.174364 45 H 3.301229 1.092439 2.173902 2.809781 4.204035 46 H 6.126117 4.194754 2.776163 2.165588 1.092567 47 H 6.783095 4.702331 3.504788 2.169985 1.092191 48 H 5.803364 4.235854 2.808284 2.170225 1.093074 16 17 18 19 20 16 C 0.000000 17 C 2.429514 0.000000 18 C 2.226694 1.375382 0.000000 19 C 7.732962 6.604885 5.691935 0.000000 20 C 3.590169 2.532394 1.463470 4.228516 0.000000 21 C 4.722897 3.010236 2.498886 3.713525 1.404442 22 C 5.977369 4.391269 3.769064 2.450399 2.425926 23 C 6.326051 5.206829 4.268939 1.423001 2.805516 24 C 5.537011 4.951648 3.760820 2.450099 2.426221 25 C 4.153388 3.776022 2.485033 3.714494 1.403815 26 C 3.855219 6.213119 5.755697 10.338309 6.780188 27 C 4.881405 7.237360 6.583561 10.618024 7.422491 28 C 6.133529 8.524694 7.934759 11.964666 8.803612 29 C 6.574089 8.959419 8.562141 12.990252 9.579429 30 C 5.856417 8.161250 7.950072 12.771925 9.098618 31 C 4.509251 6.793444 6.589048 11.512142 7.758924 32 H 6.981262 8.331315 7.545930 9.823768 7.808285 33 H 5.589528 7.361292 7.147425 11.531658 8.122854 34 H 2.479825 4.236081 3.231824 7.155044 3.845064 35 H 2.115244 4.248427 4.327153 9.799811 5.696007 36 H 3.488285 1.080464 2.219163 6.601074 2.938377 37 H 4.833515 2.704944 2.726169 4.579375 2.163791 38 H 6.867046 5.048066 4.643118 2.673733 3.409266 39 H 6.177816 5.896126 4.631200 2.673614 3.409669 40 H 3.770582 4.056030 2.686917 4.589505 2.152452 41 H 4.913868 7.164381 6.330034 9.882437 6.985014 42 H 7.639145 10.026834 9.640604 14.017058 10.653342 43 H 6.495375 8.704487 8.638515 13.648628 9.859888 44 H 3.179273 4.816925 4.770174 9.733574 5.923223 45 H 2.599064 3.889853 3.486215 8.009156 4.397912 46 H 2.768709 4.832312 4.180001 8.523486 5.054485 47 H 2.706621 4.547221 4.401390 9.384231 5.559303 48 H 3.437256 5.733307 5.396378 10.199812 6.501946 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413007 1.404858 0.000000 24 C 2.789349 2.428575 1.403557 0.000000 25 C 2.415316 2.789623 2.413222 1.384702 0.000000 26 C 8.075274 9.124666 9.076640 7.949372 6.726163 27 C 8.776123 9.696434 9.452129 8.211999 7.111352 28 C 10.157690 11.081978 10.819421 9.561115 8.481901 29 C 10.893975 11.916971 11.783051 10.582562 9.423582 30 C 10.346366 11.465738 11.492956 10.388180 9.143894 31 C 8.984409 10.124316 10.207439 9.151652 7.877730 32 H 8.752922 9.294209 8.974928 8.052521 7.429967 33 H 9.157038 10.192657 10.316793 9.413687 8.286084 34 H 5.203722 6.090649 5.911482 4.758981 3.564258 35 H 6.810146 8.078918 8.404854 7.536580 6.159435 36 H 2.898519 4.226809 5.275079 5.303067 4.311847 37 H 1.085372 2.131124 3.391118 3.874622 3.404302 38 H 2.145935 1.084650 2.159883 3.410886 3.874256 39 H 3.874144 3.411157 2.158702 1.084807 2.147355 40 H 3.397392 3.874129 3.396946 2.142111 1.084532 41 H 8.358237 9.164729 8.787273 7.492743 6.492551 42 H 11.973364 12.987374 12.827718 11.608280 10.469498 43 H 11.057903 12.228899 12.341531 11.285776 10.010124 44 H 6.918112 8.091371 8.406656 7.613192 6.354904 45 H 5.410250 6.482242 6.713758 5.930549 4.738936 46 H 6.399953 7.380623 7.266499 6.117798 4.897904 47 H 6.737119 7.885151 8.051913 7.101701 5.804192 48 H 7.803407 8.899856 8.902522 7.791655 6.517335 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408536 1.386503 0.000000 29 C 2.829086 2.431975 1.386588 0.000000 30 C 2.446417 2.788995 2.382205 1.390799 0.000000 31 C 1.395591 2.379921 2.720688 2.394747 1.385399 32 H 5.288009 5.173489 5.816596 6.507648 6.593668 33 H 3.233841 3.949090 4.331060 4.143310 3.452031 34 H 3.190649 3.606050 4.991709 5.875570 5.632418 35 H 2.738861 4.013497 4.964902 5.022389 4.074414 36 H 7.257153 8.307252 9.587901 9.986792 9.139452 37 H 8.386001 9.224217 10.588499 11.209751 10.539477 38 H 10.112835 10.729914 12.116377 12.920308 12.422216 39 H 8.167181 8.246743 9.547486 10.663790 10.610116 40 H 5.884666 6.153226 7.506472 8.501839 8.316059 41 H 2.149351 1.082544 2.147434 3.406382 3.871411 42 H 3.912602 3.407801 2.148998 1.083723 2.163921 43 H 3.413091 3.872374 3.379949 2.163951 1.083935 44 H 2.831451 4.096762 5.054501 5.117427 4.169310 45 H 3.455681 4.440818 5.671091 6.124941 5.453623 46 H 3.358401 3.694863 4.801586 5.525780 5.308534 47 H 4.013034 4.725268 5.653266 5.996312 5.454753 48 H 2.673063 3.170406 3.935702 4.289295 3.932407 31 32 33 34 35 31 C 0.000000 32 H 6.017759 0.000000 33 H 2.927929 4.162266 0.000000 34 H 4.430133 5.223139 5.151372 0.000000 35 H 2.808338 7.080813 4.538194 3.499450 0.000000 36 H 7.775129 9.159955 8.220366 5.276423 5.188546 37 H 9.158964 9.238661 9.287106 5.751673 6.831387 38 H 11.066499 10.132346 11.036468 7.126825 8.952705 39 H 9.446680 8.033382 9.735001 5.018231 8.070704 40 H 7.105464 6.880058 7.690602 2.722156 5.607819 41 H 3.369430 4.947134 4.610467 3.169474 4.500618 42 H 3.388732 7.211109 4.903992 6.929405 6.028142 43 H 2.136604 7.349309 3.808899 6.553367 4.550886 44 H 2.906017 5.168086 2.593805 3.590273 2.500159 45 H 4.138276 4.674550 3.750392 2.462743 3.183653 46 H 4.312108 7.398653 6.327314 2.591686 3.060594 47 H 4.466323 8.586697 6.736728 3.862909 2.512436 48 H 3.137554 7.677536 5.718296 3.688945 2.475276 36 37 38 39 40 36 H 0.000000 37 H 2.232821 0.000000 38 H 4.672704 2.455136 0.000000 39 H 6.325919 4.959395 4.306411 0.000000 40 H 4.797414 4.301218 4.958771 2.472292 0.000000 41 H 8.239396 8.917518 10.220864 7.422632 5.484814 42 H 11.049696 12.292555 13.995289 11.650877 9.529512 43 H 9.629054 11.165982 13.152349 11.562051 9.227997 44 H 5.675792 6.942533 8.913763 8.134376 5.898796 45 H 4.780638 5.586858 7.337701 6.459605 4.362871 46 H 5.858001 6.833854 8.400357 6.350271 4.036468 47 H 5.457482 6.915509 8.804294 7.528185 5.170954 48 H 6.742089 8.084768 9.886482 8.057941 5.686236 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954883 2.522247 0.000000 44 H 4.568437 6.121666 4.636798 0.000000 45 H 4.491174 7.181726 6.121606 1.772075 0.000000 46 H 3.509827 6.488276 6.152284 4.707830 4.367918 47 H 4.877738 6.915504 6.050210 4.834662 4.887253 48 H 3.497305 5.191317 4.652903 4.426468 4.770971 46 47 48 46 H 0.000000 47 H 1.773085 0.000000 48 H 1.772227 1.770091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396350 0.0704020 0.0647216 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1147040639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000610 0.000198 -0.000268 Rot= 1.000000 0.000002 0.000015 0.000018 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2903 2409. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901117 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016038 -0.000013888 -0.000069395 2 9 0.000003741 0.000010821 0.000004995 3 9 0.000002127 0.000002803 -0.000000909 4 8 -0.000050585 -0.000043936 0.000088293 5 7 -0.000205097 0.000340874 0.000368475 6 7 0.000047447 -0.000090463 -0.000151934 7 7 0.000009370 -0.000017186 -0.000028224 8 7 0.000001736 0.000038432 0.000031265 9 7 0.030606672 -0.020911325 0.029095929 10 6 0.000018025 -0.000044138 -0.000063212 11 6 0.000000238 0.000009029 0.000014993 12 6 -0.000002883 -0.000103935 -0.000218768 13 6 0.000041621 0.000050284 0.000002156 14 6 -0.000011073 -0.000076283 -0.000120685 15 6 -0.000037801 0.000028837 -0.000030204 16 6 -0.000009764 0.000050026 -0.000006583 17 6 0.000048094 -0.000032504 -0.000002789 18 6 -0.000076058 0.000025469 -0.000009088 19 6 -0.029766394 0.020354028 -0.028304926 20 6 0.000137839 -0.000074407 0.000116022 21 6 -0.000089199 0.000095639 -0.000229078 22 6 0.000597761 -0.000234234 -0.000199148 23 6 -0.001019454 0.000686577 -0.000985404 24 6 -0.000118788 -0.000083857 0.000663732 25 6 -0.000217698 0.000121670 -0.000069492 26 6 0.000076201 -0.000094772 -0.000022156 27 6 -0.000047327 -0.000074775 -0.000030715 28 6 0.000000350 0.000008150 0.000003472 29 6 0.000002257 0.000003761 0.000001134 30 6 -0.000002981 0.000001484 0.000001230 31 6 0.000048831 0.000072935 0.000026564 32 1 -0.000002115 0.000005939 0.000005226 33 1 0.000009894 -0.000024994 -0.000034194 34 1 0.000008789 0.000025229 0.000029955 35 1 0.000005871 0.000043292 0.000072388 36 1 0.000010025 0.000008498 0.000001864 37 1 -0.000026654 -0.000000286 -0.000020740 38 1 0.000001529 -0.000003461 0.000024269 39 1 0.000021764 -0.000012031 -0.000005752 40 1 -0.000021558 0.000004385 -0.000016266 41 1 0.000002131 0.000004869 0.000001569 42 1 -0.000005628 -0.000005676 -0.000002606 43 1 -0.000000390 0.000002378 0.000001257 44 1 -0.000059380 -0.000086381 0.000058168 45 1 0.000088349 0.000036273 0.000008743 46 1 -0.000008500 -0.000009019 0.000013545 47 1 -0.000009737 0.000009083 -0.000010424 48 1 0.000014441 -0.000003216 -0.000002552 ------------------------------------------------------------------- Cartesian Forces: Max 0.030606672 RMS 0.005481164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122552 RMS 0.002924111 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315174 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00004 0.00000 -0.00004 -0.00004 3.29223 R2 3.23555 0.00007 0.00000 0.00007 0.00007 3.23562 R3 2.56935 0.00000 0.00000 0.00000 0.00000 2.56935 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84155 0.00001 0.00000 0.00001 0.00001 1.84157 R7 2.56763 0.00000 0.00000 0.00000 0.00000 2.56763 R8 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R9 2.73378 0.00000 0.00000 0.00000 0.00000 2.73379 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56895 -0.00000 0.00000 -0.00000 -0.00000 2.56895 R12 2.50119 0.00000 0.00000 0.00000 0.00000 2.50119 R13 2.47056 0.00004 0.00000 0.00004 0.00004 2.47060 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04455 -0.00000 0.00000 -0.00000 -0.00000 2.04455 R18 2.92969 -0.00000 0.00000 -0.00000 -0.00000 2.92969 R19 2.06367 -0.00000 0.00000 -0.00000 -0.00000 2.06367 R20 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R21 2.95410 -0.00001 0.00000 -0.00001 -0.00001 2.95409 R22 2.87194 0.00000 0.00000 0.00000 0.00000 2.87195 R23 2.88804 -0.00000 0.00000 -0.00000 -0.00000 2.88803 R24 2.83478 0.00000 0.00000 0.00000 0.00000 2.83478 R25 2.06742 0.00000 0.00000 0.00000 0.00000 2.06743 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63728 0.00000 0.00000 0.00000 0.00000 2.63729 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85581 -0.00001 0.00000 -0.00001 -0.00001 1.85580 A3 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24318 -0.00001 0.00000 -0.00001 -0.00001 2.24317 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95374 0.00004 0.00000 0.00004 0.00004 1.95378 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14692 -0.00000 0.00000 -0.00000 -0.00000 2.14692 A12 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96361 0.00001 0.00000 0.00001 0.00001 1.96362 A16 1.88226 -0.00001 0.00000 -0.00001 -0.00001 1.88225 A17 1.88049 0.00001 0.00000 0.00001 0.00001 1.88050 A18 1.93243 0.00001 0.00000 0.00001 0.00001 1.93244 A19 1.91058 -0.00001 0.00000 -0.00002 -0.00002 1.91056 A20 1.89243 -0.00001 0.00000 -0.00001 -0.00001 1.89243 A21 1.91482 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86530 -0.00000 0.00000 -0.00000 -0.00000 1.86529 A24 1.90657 -0.00001 0.00000 -0.00001 -0.00001 1.90656 A25 1.91952 0.00002 0.00000 0.00002 0.00002 1.91954 A26 1.93072 -0.00000 0.00000 -0.00000 -0.00000 1.93072 A27 1.93847 0.00001 0.00000 0.00001 0.00001 1.93848 A28 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92607 A29 1.88176 -0.00000 0.00000 -0.00000 -0.00000 1.88175 A30 1.92331 0.00001 0.00000 0.00001 0.00001 1.92332 A31 1.90390 0.00000 0.00000 0.00000 0.00000 1.90390 A32 1.88905 -0.00000 0.00000 -0.00000 -0.00000 1.88904 A33 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89121 -0.00000 0.00000 -0.00000 -0.00000 1.89120 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98747 -0.00001 0.00000 -0.00002 -0.00002 1.98745 A40 2.14131 0.00002 0.00000 0.00002 0.00002 2.14133 A41 2.15441 -0.00000 0.00000 -0.00000 -0.00000 2.15440 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10154 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24938 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20323 0.00004 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09711 -0.00002 0.00000 -0.00002 -0.00002 2.09709 A53 2.07479 0.00004 0.00000 0.00004 0.00004 2.07484 A54 2.09205 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00002 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10462 -0.00000 0.00000 -0.00000 -0.00000 2.10462 A67 2.13647 0.00001 0.00000 0.00001 0.00001 2.13647 A68 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A71 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A81 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15043 0.00000 0.00000 0.00000 0.00000 2.15043 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14157 0.00002 0.00000 0.00002 0.00002 3.14160 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13953 -0.00002 0.00000 -0.00002 -0.00002 3.13951 D3 0.00474 0.00000 0.00000 0.00000 0.00000 0.00474 D4 -3.12022 -0.00000 0.00000 -0.00000 -0.00000 -3.12022 D5 1.24776 -0.00004 0.00000 -0.00004 -0.00004 1.24772 D6 -0.85424 -0.00002 0.00000 -0.00002 -0.00002 -0.85426 D7 -2.95487 -0.00001 0.00000 -0.00001 -0.00001 -2.95488 D8 0.00677 0.00001 0.00000 0.00001 0.00001 0.00678 D9 3.06687 -0.00011 0.00000 -0.00012 -0.00012 3.06675 D10 -0.00849 -0.00001 0.00000 -0.00001 -0.00001 -0.00850 D11 -3.13107 -0.00007 0.00000 -0.00007 -0.00007 -3.13114 D12 -3.06128 0.00012 0.00000 0.00013 0.00013 -3.06116 D13 0.09932 0.00006 0.00000 0.00007 0.00007 0.09938 D14 -1.43080 0.00013 0.00000 0.00013 0.00013 -1.43067 D15 2.71623 0.00012 0.00000 0.00012 0.00012 2.71635 D16 0.67676 0.00012 0.00000 0.00013 0.00013 0.67689 D17 1.61268 -0.00002 0.00000 -0.00002 -0.00002 1.61267 D18 -0.52347 -0.00003 0.00000 -0.00003 -0.00003 -0.52350 D19 -2.56294 -0.00002 0.00000 -0.00002 -0.00002 -2.56296 D20 -0.00320 -0.00001 0.00000 -0.00001 -0.00001 -0.00321 D21 3.12952 -0.00001 0.00000 -0.00001 -0.00001 3.12951 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13415 0.00001 0.00000 0.00001 0.00001 -3.13415 D24 0.00596 0.00001 0.00000 0.00001 0.00001 0.00597 D25 3.12752 0.00007 0.00000 0.00007 0.00007 3.12759 D26 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00446 D27 3.13903 0.00002 0.00000 0.00002 0.00002 3.13906 D28 0.00831 -0.00000 0.00000 -0.00000 -0.00000 0.00831 D29 3.14154 -0.00000 0.00000 -0.00001 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0.00002 1.26984 D67 0.21091 0.00005 0.00000 0.00005 0.00005 0.21096 D68 -2.93275 0.00003 0.00000 0.00003 0.00003 -2.93272 D69 -0.00833 0.00000 0.00000 0.00000 0.00000 -0.00833 D70 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D71 3.11483 0.00001 0.00000 0.00001 0.00001 3.11484 D72 -0.01775 0.00001 0.00000 0.00001 0.00001 -0.01774 D73 3.00737 0.00001 0.00000 0.00001 0.00001 3.00738 D74 -0.13492 0.00000 0.00000 0.00000 0.00000 -0.13491 D75 -0.14369 0.00001 0.00000 0.00001 0.00001 -0.14368 D76 2.99721 0.00000 0.00000 0.00000 0.00000 2.99721 D77 3.13627 0.00000 0.00000 0.00000 0.00000 3.13627 D78 -0.01639 0.00001 0.00000 0.00001 0.00001 -0.01638 D79 -0.00464 0.00001 0.00000 0.00001 0.00001 -0.00463 D80 3.12589 0.00001 0.00000 0.00001 0.00001 3.12590 D81 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D82 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D83 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D84 3.13849 -0.00001 0.00000 -0.00001 -0.00001 3.13848 D85 0.00298 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-0.00000 -0.00000 -0.00541 D104 3.13417 -0.00001 0.00000 -0.00001 -0.00001 3.13416 D105 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D106 3.11638 -0.00001 0.00000 -0.00001 -0.00001 3.11637 D107 -3.11149 0.00001 0.00000 0.00001 0.00001 -3.11147 D108 0.00595 0.00000 0.00000 0.00000 0.00000 0.00596 D109 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D110 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D111 0.00229 0.00000 0.00000 0.00000 0.00000 0.00230 D112 -3.13828 0.00000 0.00000 0.00001 0.00001 -3.13828 D113 -3.13791 0.00001 0.00000 0.00001 0.00001 -3.13790 D114 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D115 0.00266 0.00000 0.00000 0.00000 0.00000 0.00267 D116 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D117 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D118 3.13434 -0.00001 0.00000 -0.00001 -0.00001 3.13434 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00391 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D121 3.11564 -0.00001 0.00000 -0.00001 -0.00001 3.11563 D122 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D123 -0.02105 -0.00001 0.00000 -0.00001 -0.00001 -0.02106 D124 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031580 0.000006 NO RMS Displacement 0.003152 0.000004 NO Predicted change in Energy=-1.724092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898285 8.119652 6.742573 2 9 0 -1.898885 10.867202 2.929920 3 9 0 2.410229 9.420486 -0.036998 4 8 0 1.156250 8.360399 4.465215 5 7 0 1.099474 11.260253 4.974816 6 7 0 2.323981 11.015019 5.510164 7 7 0 2.377643 12.867027 4.187739 8 7 0 -0.471600 7.313898 6.519074 9 7 0 3.597740 3.992140 12.065183 10 6 0 3.043182 12.008879 5.005471 11 6 0 1.156376 12.356790 4.191229 12 6 0 -0.011885 10.357640 5.182161 13 6 0 0.015464 9.149665 4.210790 14 6 0 -1.285470 8.304510 4.403122 15 6 0 -1.282654 7.076928 3.492804 16 6 0 -1.428701 7.886041 5.836534 17 6 0 -2.151330 7.399145 8.104416 18 6 0 -0.857975 7.033331 7.812784 19 6 0 2.833891 4.513918 11.338485 20 6 0 0.086343 6.390123 8.727386 21 6 0 -0.212451 6.233822 10.090643 22 6 0 0.681435 5.619393 10.949328 23 6 0 1.909378 5.145421 10.459022 24 6 0 2.221228 5.299068 9.099481 25 6 0 1.317443 5.914270 8.249509 26 6 0 0.128629 9.639114 2.776451 27 6 0 1.230820 9.293160 1.992751 28 6 0 1.334394 9.772043 0.695703 29 6 0 0.376671 10.597261 0.126136 30 6 0 -0.724281 10.953550 0.897683 31 6 0 -0.825567 10.474245 2.193576 32 1 0 4.091483 12.119139 5.247448 33 1 0 0.290738 12.742987 3.669602 34 1 0 0.995640 7.912858 5.315857 35 1 0 -2.138277 8.939330 4.144982 36 1 0 -2.700736 7.271834 9.026014 37 1 0 -1.151000 6.605721 10.489229 38 1 0 0.440818 5.505982 12.000868 39 1 0 3.169067 4.933249 8.719202 40 1 0 1.556476 6.027535 7.197721 41 1 0 2.001567 8.653098 2.402839 42 1 0 0.493224 10.951978 -0.891237 43 1 0 -1.501695 11.601189 0.508961 44 1 0 -0.934407 10.929488 5.061711 45 1 0 0.039271 9.997669 6.212320 46 1 0 -0.408384 6.454477 3.697527 47 1 0 -2.180753 6.476116 3.651945 48 1 0 -1.253877 7.375964 2.441821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804597 0.000000 3 F 8.708334 5.428080 0.000000 4 O 4.656563 4.239699 4.792304 0.000000 5 N 5.382417 3.650513 5.497372 2.944838 0.000000 6 N 6.097052 4.950970 5.772434 3.082616 1.358732 7 N 7.543219 4.885703 5.452349 4.677445 2.198847 8 N 2.566709 5.248346 7.464900 2.821949 4.519593 9 N 9.357610 12.685913 13.316903 9.099563 10.456581 10 C 7.310584 5.480453 5.703237 4.142921 2.083118 11 C 6.395543 3.625520 5.298295 4.005772 1.348941 12 C 3.971748 2.982115 5.829624 2.422297 1.446658 13 C 3.995095 2.873203 4.883846 1.410343 2.492668 14 C 2.847522 3.018939 5.883728 2.443149 3.840730 15 C 3.776048 3.881076 5.620423 2.922522 5.036973 16 C 1.742171 4.190084 7.182638 2.964373 4.303433 17 C 1.712218 6.234305 9.548627 5.010777 5.938879 18 C 2.547216 6.294794 8.831690 4.126067 5.454589 19 C 8.184227 11.552808 12.395787 8.053058 9.434910 20 C 3.979794 7.589201 9.560229 4.815889 6.231081 21 C 4.688244 8.694149 10.936288 6.167747 7.290942 22 C 6.063207 9.925143 11.753145 7.055656 8.227323 23 C 6.765476 10.194558 11.344315 6.843172 8.253704 24 C 6.302390 9.275933 10.024822 5.655293 7.335320 25 C 4.990684 7.948228 9.063881 4.508925 6.273010 26 C 5.215467 2.375408 3.628911 2.354367 2.898869 27 C 6.402144 3.626423 2.350979 2.643612 3.574831 28 C 7.563770 4.079852 1.348282 4.029106 4.536603 29 C 7.787241 3.621081 2.355158 4.943572 4.946888 30 C 6.849818 2.348858 3.612349 4.794593 4.476959 31 C 5.525725 1.359643 4.068937 3.681887 3.472590 32 H 8.190736 6.543912 6.167229 4.832764 3.124761 33 H 6.402206 2.976600 5.410189 4.537531 2.134511 34 H 4.152221 4.774842 5.738211 0.974515 3.366324 35 H 2.827890 2.291370 6.197530 3.360301 4.069194 36 H 2.443752 7.122640 10.624352 6.071425 6.838223 37 H 4.402547 8.709920 11.463277 6.685135 7.558971 38 H 6.755038 10.793470 12.810626 8.089845 9.105540 39 H 7.132530 9.716569 9.868240 5.821785 7.637709 40 H 4.942572 7.319565 8.036304 3.615111 5.703638 41 H 6.567070 4.515927 2.590115 2.248028 3.771749 42 H 8.820400 4.508948 2.598095 5.987275 5.905349 43 H 7.275265 2.560769 4.511839 5.763623 5.179400 44 H 3.818022 2.340648 6.281761 3.365543 2.062433 45 H 3.526663 3.909819 6.708842 2.642096 2.061447 46 H 4.271384 4.720482 5.539718 2.582627 5.196208 47 H 3.573240 4.458969 6.584431 3.917591 5.949608 48 H 4.664078 3.583716 4.873427 3.297264 5.200195 6 7 8 9 10 6 N 0.000000 7 N 2.276318 0.000000 8 N 4.746732 6.662623 0.000000 9 N 9.690797 11.929223 7.638909 0.000000 10 C 1.326546 1.359428 6.057024 10.696502 0.000000 11 C 2.214326 1.323573 5.787912 11.744222 2.084243 12 C 2.448673 3.604960 3.356046 10.046142 3.477246 13 C 3.239934 4.404453 2.989222 10.056055 4.239541 14 C 4.647637 5.855027 2.474055 10.057308 5.729084 15 C 5.708425 6.885198 3.142018 10.335369 6.732396 16 C 4.896901 6.482052 1.307383 8.900766 6.138909 17 C 6.311346 8.108618 2.311292 7.768343 7.605003 18 C 5.592919 7.592245 1.379018 6.869143 6.917812 19 C 8.746065 11.005261 6.480192 1.176353 9.814546 20 C 6.061946 8.234605 2.457906 5.405656 7.359753 21 C 7.090424 9.249447 3.740298 4.841642 8.355202 22 C 7.835511 10.056063 4.881392 3.521067 9.040620 23 C 7.688645 9.958487 5.088668 2.600072 8.839332 24 C 6.750248 9.023507 4.239028 3.521112 7.903043 25 C 5.876628 8.121750 2.855528 4.842902 7.116615 26 C 3.766414 4.179619 4.446811 11.410678 4.367945 27 C 4.065955 4.348068 5.225257 11.625704 4.442552 28 C 5.069843 4.781382 6.573868 12.953574 5.147572 29 C 5.740584 5.064815 7.236691 14.019406 5.736799 30 C 5.529074 4.909969 6.701563 13.851142 5.672867 31 C 4.605631 4.467957 5.368707 12.610786 5.022855 32 H 2.100515 2.149318 6.747525 10.619481 1.081501 33 H 3.241546 2.153839 6.178645 12.569779 3.146333 34 H 3.380184 5.265583 1.989794 8.227779 4.589788 35 H 5.107245 5.985162 3.325079 10.959295 6.083592 36 H 7.184734 8.972459 3.354931 7.724230 8.461499 37 H 7.503897 9.558454 4.089649 5.644906 8.766805 38 H 8.719233 10.907853 5.843897 3.501715 9.899270 39 H 6.928204 9.170896 4.874680 3.502147 7.992007 40 H 5.320893 7.517510 2.495674 5.657010 6.541616 41 H 3.916387 4.591785 4.985319 10.845883 4.372633 42 H 6.658347 5.745819 8.311391 15.031505 6.510798 43 H 6.323878 5.494089 7.454087 14.746122 6.406304 44 H 3.290215 3.935424 3.925632 10.849689 4.121828 45 H 2.597676 4.219019 2.749130 9.109615 3.811159 46 H 5.616940 7.008783 2.950208 9.598426 6.668989 47 H 6.659372 7.868277 3.441440 10.504461 7.728712 48 H 5.954706 6.810869 4.152084 11.295908 6.819159 11 12 13 14 15 11 C 0.000000 12 C 2.518607 0.000000 13 C 3.404074 1.550327 0.000000 14 C 4.735872 2.538555 1.563235 0.000000 15 C 5.857782 3.902800 2.548892 1.528281 0.000000 16 C 5.420079 2.923077 2.515035 1.500101 2.483760 17 C 7.129670 4.676483 4.787446 3.907555 4.703764 18 C 6.746295 4.322856 4.268035 3.663939 4.341023 19 C 10.742810 8.952534 8.957551 8.912743 9.223323 20 C 7.571182 5.321603 5.293367 4.924024 5.454054 21 C 8.612056 6.413992 6.567096 6.147115 6.737035 22 C 9.554579 7.496125 7.636375 7.343799 7.847408 23 C 9.584158 7.661837 7.659065 7.540612 7.902404 24 C 8.662349 6.776529 6.602408 6.586759 6.846372 25 C 7.615881 5.560510 5.336120 5.223322 5.544233 26 C 3.231660 2.514650 1.519768 2.535133 3.011590 27 C 3.771561 3.584657 2.533254 3.622020 3.671429 28 C 4.351013 4.720561 3.805623 4.770984 4.683626 29 C 4.497651 5.076592 4.348610 5.129525 5.145926 30 C 4.043934 4.383990 3.844204 4.429497 4.698364 31 C 3.385659 3.099566 2.555582 3.130711 3.665881 32 H 3.128407 4.465956 5.148434 6.646495 7.575224 33 H 1.081930 2.840650 3.644259 4.766818 5.883114 34 H 4.586846 2.647629 1.926553 2.487959 3.035280 35 H 4.747200 2.758421 2.164988 1.094035 2.150807 36 H 8.006825 5.614920 5.838696 4.943737 5.715362 37 H 8.835360 6.598443 6.873942 6.320179 7.013511 38 H 10.413263 8.380829 8.610613 8.278742 8.821870 39 H 8.925380 7.214785 6.931749 7.059521 7.192247 40 H 7.018443 5.027132 4.587393 4.590323 4.784172 41 H 4.198811 3.831982 2.731277 3.863581 3.802426 42 H 5.314577 6.123278 5.432059 6.180863 6.114701 43 H 4.603844 5.060113 4.692045 5.106793 5.424042 44 H 2.676996 1.092047 2.189542 2.729010 4.174322 45 H 3.301239 1.092439 2.173890 2.809791 4.204043 46 H 6.126133 4.194762 2.776170 2.165586 1.092568 47 H 6.783036 4.702316 3.504788 2.169982 1.092192 48 H 5.803308 4.235847 2.808290 2.170230 1.093076 16 17 18 19 20 16 C 0.000000 17 C 2.429516 0.000000 18 C 2.226748 1.375368 0.000000 19 C 7.733846 6.605768 5.692793 0.000000 20 C 3.590286 2.532469 1.463540 4.229303 0.000000 21 C 4.722979 3.010370 2.498911 3.714213 1.404342 22 C 5.977544 4.391537 3.769206 2.450833 2.425940 23 C 6.326228 5.206994 4.269077 1.423719 2.805584 24 C 5.537258 4.951741 3.760950 2.450502 2.426229 25 C 4.153508 3.776015 2.485049 3.715155 1.403712 26 C 3.855211 6.213122 5.755705 10.338980 6.780218 27 C 4.881363 7.237312 6.583516 10.618557 7.422449 28 C 6.133502 8.524667 7.934726 11.965166 8.803576 29 C 6.574096 8.959447 8.562156 12.990834 9.579447 30 C 5.856455 8.161327 7.950133 12.772619 9.098693 31 C 4.509292 6.793520 6.589115 11.512884 7.759014 32 H 6.981302 8.331466 7.546094 9.824543 7.808503 33 H 5.589453 7.361244 7.147424 11.532431 8.122920 34 H 2.479769 4.235964 3.231734 7.155698 3.845006 35 H 2.115246 4.248465 4.327213 9.800674 5.696123 36 H 3.488281 1.080461 2.219139 6.601948 2.938436 37 H 4.833622 2.705090 2.726182 4.579981 2.163698 38 H 6.867226 5.048329 4.643243 2.673900 3.409258 39 H 6.178043 5.896204 4.631307 2.673729 3.409653 40 H 3.770697 4.056013 2.686914 4.590071 2.152355 41 H 4.913795 7.164282 6.329940 9.882882 6.984915 42 H 7.639154 10.026867 9.640618 14.017612 10.653355 43 H 6.495436 8.704605 8.638607 13.649371 9.859999 44 H 3.179190 4.816874 4.770145 9.734347 5.923254 45 H 2.599064 3.889870 3.486236 8.009932 4.397973 46 H 2.768713 4.832280 4.180017 8.524222 5.054540 47 H 2.706640 4.547236 4.401456 9.385083 5.559427 48 H 3.437269 5.733319 5.396423 10.200578 6.502030 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412981 1.404597 0.000000 24 C 2.789078 2.428066 1.403286 0.000000 25 C 2.415049 2.789352 2.413186 1.384830 0.000000 26 C 8.075255 9.124674 9.076687 7.949571 6.726225 27 C 8.776015 9.696322 9.452086 8.212143 7.111358 28 C 10.157590 11.081863 10.819364 9.561248 8.481903 29 C 10.893946 11.916944 11.783051 10.582729 9.423622 30 C 10.346415 11.465812 11.493029 10.388391 9.143977 31 C 8.984473 10.124418 10.207540 9.151881 7.877828 32 H 8.753133 9.294437 8.975234 8.052911 7.430213 33 H 9.157084 10.192774 10.316938 9.413942 8.286195 34 H 5.203578 6.090542 5.911495 4.759178 3.564299 35 H 6.810247 8.079101 8.405020 7.536833 6.159556 36 H 2.898701 4.227148 5.275253 5.303106 4.311809 37 H 1.085382 2.131279 3.391061 3.874359 3.404065 38 H 2.146036 1.084663 2.159620 3.410384 3.873999 39 H 3.873887 3.410655 2.158428 1.084820 2.147446 40 H 3.397153 3.873865 3.396873 2.142253 1.084538 41 H 8.358056 9.164529 8.787172 7.492849 6.492515 42 H 11.973331 12.987335 12.827703 11.608438 10.469530 43 H 11.058002 12.229031 12.341640 11.286006 10.010228 44 H 6.918140 8.091482 8.406754 7.613360 6.354942 45 H 5.410296 6.482355 6.713873 5.930724 4.738989 46 H 6.399922 7.380629 7.266599 6.118082 4.898044 47 H 6.737192 7.885297 8.052095 7.102009 5.804364 48 H 7.803431 8.899924 8.902641 7.791937 6.517474 26 27 28 29 30 26 C 0.000000 27 C 1.395957 0.000000 28 C 2.408538 1.386503 0.000000 29 C 2.829089 2.431975 1.386588 0.000000 30 C 2.446419 2.788994 2.382205 1.390799 0.000000 31 C 1.395592 2.379920 2.720688 2.394748 1.385399 32 H 5.287775 5.173258 5.816252 6.507210 6.593227 33 H 3.233887 3.949289 4.331259 4.143390 3.451939 34 H 3.190650 3.606047 4.991708 5.875572 5.632423 35 H 2.738875 4.013491 4.964916 5.022432 4.074484 36 H 7.257159 8.307207 9.587878 9.986828 9.139539 37 H 8.386052 9.224182 10.588481 11.209811 10.539613 38 H 10.112868 10.729829 12.116291 12.920313 12.422325 39 H 8.167356 8.246864 9.547590 10.663924 10.610293 40 H 5.884716 6.153217 7.506458 8.501862 8.316127 41 H 2.149351 1.082544 2.147434 3.406381 3.871411 42 H 3.912605 3.407801 2.148997 1.083723 2.163922 43 H 3.413094 3.872373 3.379949 2.163952 1.083935 44 H 2.831523 4.096864 5.054619 5.117539 4.169396 45 H 3.455682 4.440820 5.671094 6.124948 5.453630 46 H 3.358374 3.694777 4.801507 5.525740 5.308538 47 H 4.013015 4.725198 5.653208 5.996297 5.454785 48 H 2.673041 3.170335 3.935641 4.289270 3.932424 31 32 33 34 35 31 C 0.000000 32 H 6.017407 0.000000 33 H 2.927794 4.162265 0.000000 34 H 4.430139 5.223191 5.151425 0.000000 35 H 2.808409 7.080715 4.538050 3.499433 0.000000 36 H 7.775211 9.160140 8.220315 5.276303 5.188581 37 H 9.159107 9.238921 9.287192 5.751561 6.831538 38 H 11.066631 10.132614 11.036609 7.126728 8.952907 39 H 9.446879 8.033737 9.735257 5.018427 8.070939 40 H 7.105549 6.880222 7.690709 2.722204 5.607938 41 H 3.369429 4.947018 4.610728 3.169466 4.500589 42 H 3.388733 7.210630 4.904077 6.929407 6.028188 43 H 2.136605 7.348822 3.808697 6.553375 4.550976 44 H 2.906078 5.168108 2.593786 3.590227 2.500084 45 H 4.138280 4.674616 3.750388 2.462667 3.183658 46 H 4.312128 7.398611 6.327314 2.591746 3.060595 47 H 4.466363 8.586634 6.736634 3.862940 2.512432 48 H 3.137583 7.677378 5.718236 3.688992 2.475286 36 37 38 39 40 36 H 0.000000 37 H 2.233022 0.000000 38 H 4.673045 2.455272 0.000000 39 H 6.325954 4.959146 4.305891 0.000000 40 H 4.797373 4.301017 4.958521 2.472410 0.000000 41 H 8.239296 8.917406 10.220687 7.422720 5.484760 42 H 11.049738 12.292616 13.995284 11.650998 9.529527 43 H 9.629185 11.166174 13.152522 11.562244 9.228085 44 H 5.675742 6.942609 8.913897 8.134532 5.898829 45 H 4.780658 5.586950 7.337832 6.459755 4.362900 46 H 5.857962 6.833854 8.400372 6.350551 4.036622 47 H 5.457487 6.915609 8.804448 7.528486 5.171136 48 H 6.742095 8.084839 9.886566 8.058213 5.686382 41 42 43 44 45 41 H 0.000000 42 H 4.290790 0.000000 43 H 4.954883 2.522248 0.000000 44 H 4.568533 6.121783 4.636867 0.000000 45 H 4.491172 7.181733 6.121614 1.772071 0.000000 46 H 3.509704 6.488233 6.152311 4.707804 4.367927 47 H 4.877635 6.915489 6.050276 4.834598 4.887265 48 H 3.497214 5.191292 4.652945 4.426446 4.770978 46 47 48 46 H 0.000000 47 H 1.773087 0.000000 48 H 1.772228 1.770091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394828 0.0703508 0.0646693 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2360819772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000500 -0.000264 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2778 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2068 1015. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975752 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014793 -0.000045528 0.000008266 2 9 0.000003857 0.000007652 0.000006124 3 9 -0.000000637 0.000003363 0.000001262 4 8 -0.000057903 -0.000050111 0.000098873 5 7 -0.000204749 0.000336571 0.000366287 6 7 0.000049353 -0.000091298 -0.000150526 7 7 0.000005237 -0.000018751 -0.000027990 8 7 0.000013305 0.000031158 0.000006945 9 7 -0.010074729 0.006875380 -0.009580107 10 6 0.000016910 -0.000045321 -0.000060758 11 6 0.000001322 0.000010488 0.000010431 12 6 -0.000000363 -0.000099106 -0.000217558 13 6 0.000050755 0.000055285 0.000002457 14 6 -0.000013154 -0.000068875 -0.000124093 15 6 -0.000039889 0.000019319 -0.000025667 16 6 0.000057726 0.000014840 0.000017011 17 6 -0.000019277 -0.000003371 -0.000003333 18 6 0.000025504 -0.000010882 0.000002974 19 6 0.009810070 -0.006679418 0.009320171 20 6 -0.000037759 0.000035649 -0.000036398 21 6 0.000031339 -0.000032981 0.000074873 22 6 -0.000191769 0.000082424 0.000066748 23 6 0.000331513 -0.000240047 0.000320741 24 6 0.000044135 0.000034469 -0.000217545 25 6 0.000076055 -0.000033401 0.000023979 26 6 0.000073720 -0.000093097 -0.000024871 27 6 -0.000046197 -0.000075960 -0.000028848 28 6 0.000003104 0.000006938 0.000002260 29 6 0.000000759 0.000004207 0.000002058 30 6 -0.000001841 0.000000915 0.000000869 31 6 0.000047966 0.000073409 0.000026730 32 1 -0.000002441 0.000005742 0.000005415 33 1 0.000009127 -0.000023376 -0.000032307 34 1 0.000020662 0.000032629 0.000015168 35 1 0.000005652 0.000042544 0.000073704 36 1 0.000003103 0.000011364 0.000005719 37 1 0.000001892 -0.000019662 0.000003946 38 1 0.000003650 0.000003199 -0.000007407 39 1 -0.000007676 -0.000000288 -0.000000452 40 1 0.000003634 -0.000011070 0.000002943 41 1 0.000002222 0.000005130 0.000000448 42 1 -0.000005675 -0.000005605 -0.000002340 43 1 -0.000000313 0.000002165 0.000001531 44 1 -0.000059210 -0.000086109 0.000057792 45 1 0.000089965 0.000039013 0.000009940 46 1 -0.000009078 -0.000008240 0.000013228 47 1 -0.000008692 0.000008519 -0.000011647 48 1 0.000013610 0.000000122 0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010074729 RMS 0.001805016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510560 RMS 0.000962839 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315939 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00001 0.00000 0.00005 0.00005 3.29227 R2 3.23562 -0.00002 0.00000 -0.00007 -0.00007 3.23555 R3 2.56935 0.00000 0.00000 0.00000 0.00000 2.56936 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84157 -0.00000 0.00000 -0.00002 -0.00002 1.84155 R7 2.56763 0.00000 0.00000 0.00001 0.00001 2.56764 R8 2.54913 0.00000 0.00000 0.00001 0.00001 2.54913 R9 2.73379 -0.00000 0.00000 -0.00001 -0.00001 2.73378 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56895 0.00000 0.00000 0.00000 0.00000 2.56895 R12 2.50119 -0.00000 0.00000 -0.00001 -0.00001 2.50118 R13 2.47060 -0.00001 0.00000 -0.00004 -0.00004 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04455 -0.00000 0.00000 -0.00000 -0.00000 2.04455 R18 2.92969 0.00000 0.00000 0.00001 0.00001 2.92970 R19 2.06367 -0.00000 0.00000 -0.00001 -0.00001 2.06366 R20 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R21 2.95409 0.00001 0.00000 0.00002 0.00002 2.95411 R22 2.87195 -0.00000 0.00000 -0.00001 -0.00001 2.87194 R23 2.88803 -0.00000 0.00000 -0.00001 -0.00001 2.88803 R24 2.83478 0.00000 0.00000 0.00000 0.00000 2.83478 R25 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R27 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06561 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63729 -0.00000 0.00000 -0.00000 -0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85580 0.00001 0.00000 0.00002 0.00002 1.85582 A3 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24317 -0.00001 0.00000 -0.00003 -0.00003 2.24314 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77910 A8 1.95378 -0.00001 0.00000 -0.00004 -0.00004 1.95374 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14692 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A12 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A13 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96362 0.00000 0.00000 0.00001 0.00001 1.96363 A16 1.88225 -0.00001 0.00000 -0.00002 -0.00002 1.88223 A17 1.88050 0.00001 0.00000 0.00003 0.00003 1.88053 A18 1.93244 0.00001 0.00000 0.00003 0.00003 1.93246 A19 1.91056 -0.00001 0.00000 -0.00004 -0.00004 1.91053 A20 1.89243 -0.00001 0.00000 -0.00002 -0.00002 1.89241 A21 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A22 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86529 -0.00000 0.00000 -0.00001 -0.00001 1.86529 A24 1.90656 -0.00001 0.00000 -0.00002 -0.00002 1.90653 A25 1.91954 0.00002 0.00000 0.00006 0.00006 1.91960 A26 1.93072 -0.00001 0.00000 -0.00004 -0.00004 1.93068 A27 1.93848 0.00000 0.00000 0.00001 0.00001 1.93849 A28 1.92607 0.00001 0.00000 0.00002 0.00002 1.92609 A29 1.88175 -0.00001 0.00000 -0.00003 -0.00003 1.88172 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A31 1.90390 0.00001 0.00000 0.00002 0.00002 1.90392 A32 1.88904 -0.00001 0.00000 -0.00002 -0.00002 1.88902 A33 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93217 0.00000 0.00000 0.00000 0.00000 1.93217 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93158 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89120 0.00000 0.00000 0.00001 0.00001 1.89121 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98745 0.00000 0.00000 0.00001 0.00001 1.98747 A40 2.14133 -0.00001 0.00000 -0.00004 -0.00004 2.14129 A41 2.15440 0.00001 0.00000 0.00003 0.00003 2.15443 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93209 A43 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A44 2.24938 0.00001 0.00000 0.00002 0.00002 2.24940 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08852 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20323 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07071 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09709 0.00001 0.00000 0.00002 0.00002 2.09711 A53 2.07484 -0.00001 0.00000 -0.00004 -0.00004 2.07479 A54 2.09217 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09636 A58 2.09754 -0.00001 0.00000 -0.00002 -0.00002 2.09753 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08065 0.00001 0.00000 0.00002 0.00002 2.08067 A65 2.09185 -0.00001 0.00000 -0.00004 -0.00004 2.09181 A66 2.10462 0.00000 0.00000 0.00001 0.00001 2.10463 A67 2.13647 -0.00000 0.00000 -0.00001 -0.00001 2.13646 A68 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 A69 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A70 2.08979 0.00000 0.00000 0.00001 0.00001 2.08979 A71 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A79 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A81 2.07887 -0.00000 0.00000 -0.00001 -0.00001 2.07886 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 A83 2.15043 0.00000 0.00000 0.00000 0.00000 2.15043 A84 3.14155 -0.00001 0.00000 -0.00004 -0.00004 3.14151 A85 3.14160 0.00001 0.00000 0.00004 0.00004 3.14163 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 3.13951 -0.00002 0.00000 -0.00006 -0.00006 3.13945 D3 0.00474 -0.00000 0.00000 -0.00001 -0.00001 0.00473 D4 -3.12022 -0.00001 0.00000 -0.00002 -0.00002 -3.12024 D5 1.24772 -0.00003 0.00000 -0.00011 -0.00011 1.24761 D6 -0.85426 -0.00003 0.00000 -0.00008 -0.00008 -0.85434 D7 -2.95488 -0.00001 0.00000 -0.00004 -0.00004 -2.95492 D8 0.00678 0.00001 0.00000 0.00003 0.00003 0.00681 D9 3.06675 -0.00011 0.00000 -0.00035 -0.00035 3.06640 D10 -0.00850 -0.00001 0.00000 -0.00003 -0.00003 -0.00853 D11 -3.13114 -0.00007 0.00000 -0.00021 -0.00021 -3.13135 D12 -3.06116 0.00012 0.00000 0.00038 0.00038 -3.06078 D13 0.09938 0.00006 0.00000 0.00020 0.00020 0.09958 D14 -1.43067 0.00013 0.00000 0.00041 0.00041 -1.43026 D15 2.71635 0.00012 0.00000 0.00037 0.00037 2.71673 D16 0.67689 0.00012 0.00000 0.00039 0.00039 0.67728 D17 1.61267 -0.00001 0.00000 -0.00005 -0.00005 1.61262 D18 -0.52350 -0.00002 0.00000 -0.00008 -0.00008 -0.52358 D19 -2.56296 -0.00002 0.00000 -0.00006 -0.00006 -2.56303 D20 -0.00321 -0.00001 0.00000 -0.00002 -0.00002 -0.00322 D21 3.12951 -0.00001 0.00000 -0.00004 -0.00004 3.12948 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13415 0.00001 0.00000 0.00002 0.00002 -3.13413 D24 0.00597 0.00001 0.00000 0.00002 0.00002 0.00599 D25 3.12759 0.00006 0.00000 0.00021 0.00021 3.12780 D26 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D27 3.13906 0.00002 0.00000 0.00007 0.00007 3.13912 D28 0.00831 -0.00000 0.00000 -0.00001 -0.00001 0.00830 D29 3.14153 -0.00000 0.00000 -0.00001 -0.00001 3.14152 D30 1.12438 0.00009 0.00000 0.00030 0.00030 1.12467 D31 -3.04467 0.00009 0.00000 0.00029 0.00029 -3.04438 D32 -0.92255 0.00008 0.00000 0.00027 0.00027 -0.92228 D33 -3.05122 0.00009 0.00000 0.00030 0.00030 -3.05091 D34 -0.93708 0.00009 0.00000 0.00030 0.00030 -0.93679 D35 1.18504 0.00009 0.00000 0.00028 0.00028 1.18532 D36 -0.96583 0.00008 0.00000 0.00027 0.00027 -0.96556 D37 1.14831 0.00008 0.00000 0.00027 0.00027 1.14857 D38 -3.01276 0.00008 0.00000 0.00025 0.00025 -3.01251 D39 -1.00518 -0.00003 0.00000 -0.00009 -0.00009 -1.00527 D40 1.13315 -0.00002 0.00000 -0.00007 -0.00007 1.13309 D41 -3.09018 -0.00003 0.00000 -0.00010 -0.00010 -3.09028 D42 -3.11211 -0.00002 0.00000 -0.00008 -0.00008 -3.11219 D43 -0.97378 -0.00002 0.00000 -0.00005 -0.00005 -0.97383 D44 1.08607 -0.00003 0.00000 -0.00009 -0.00009 1.08598 D45 1.05573 -0.00004 0.00000 -0.00012 -0.00012 1.05561 D46 -3.08912 -0.00003 0.00000 -0.00009 -0.00009 -3.08921 D47 -1.02927 -0.00004 0.00000 -0.00013 -0.00013 -1.02940 D48 -0.01091 0.00006 0.00000 0.00018 0.00018 -0.01073 D49 -3.12022 0.00007 0.00000 0.00023 0.00023 -3.11999 D50 2.06662 0.00007 0.00000 0.00021 0.00021 2.06683 D51 -1.04269 0.00008 0.00000 0.00026 0.00026 -1.04244 D52 -2.10893 0.00006 0.00000 0.00020 0.00020 -2.10873 D53 1.06494 0.00008 0.00000 0.00025 0.00025 1.06519 D54 1.01757 0.00002 0.00000 0.00005 0.00005 1.01762 D55 3.11405 0.00002 0.00000 0.00005 0.00005 3.11411 D56 -1.07546 0.00002 0.00000 0.00005 0.00005 -1.07541 D57 -1.12235 0.00001 0.00000 0.00002 0.00002 -1.12233 D58 0.97413 0.00001 0.00000 0.00002 0.00002 0.97415 D59 3.06781 0.00000 0.00000 0.00002 0.00002 3.06782 D60 3.08928 0.00001 0.00000 0.00003 0.00003 3.08932 D61 -1.09742 0.00001 0.00000 0.00004 0.00004 -1.09738 D62 0.99625 0.00001 0.00000 0.00003 0.00003 0.99629 D63 2.26633 0.00003 0.00000 0.00011 0.00011 2.26643 D64 -0.87736 0.00001 0.00000 0.00004 0.00004 -0.87732 D65 -1.86966 0.00004 0.00000 0.00014 0.00014 -1.86953 D66 1.26984 0.00002 0.00000 0.00007 0.00007 1.26991 D67 0.21096 0.00005 0.00000 0.00015 0.00015 0.21110 D68 -2.93272 0.00002 0.00000 0.00008 0.00008 -2.93265 D69 -0.00833 0.00000 0.00000 0.00001 0.00001 -0.00832 D70 -3.14091 0.00000 0.00000 0.00001 0.00001 -3.14090 D71 3.11484 0.00001 0.00000 0.00002 0.00002 3.11486 D72 -0.01774 0.00001 0.00000 0.00002 0.00002 -0.01772 D73 3.00738 0.00001 0.00000 0.00004 0.00004 3.00742 D74 -0.13491 0.00001 0.00000 0.00003 0.00003 -0.13489 D75 -0.14368 0.00001 0.00000 0.00004 0.00004 -0.14365 D76 2.99721 0.00001 0.00000 0.00002 0.00002 2.99723 D77 3.13627 0.00000 0.00000 0.00001 0.00001 3.13628 D78 -0.01638 0.00001 0.00000 0.00002 0.00002 -0.01636 D79 -0.00463 0.00001 0.00000 0.00002 0.00002 -0.00461 D80 3.12590 0.00001 0.00000 0.00003 0.00003 3.12593 D81 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D82 -0.00243 -0.00000 0.00000 -0.00001 -0.00001 -0.00244 D83 0.00314 -0.00001 0.00000 -0.00002 -0.00002 0.00312 D84 3.13848 -0.00001 0.00000 -0.00002 -0.00002 3.13846 D85 0.00298 -0.00000 0.00000 -0.00001 -0.00001 0.00297 D86 3.13940 -0.00000 0.00000 -0.00001 -0.00001 3.13940 D87 -3.12769 -0.00001 0.00000 -0.00002 -0.00002 -3.12772 D88 0.00873 -0.00001 0.00000 -0.00002 -0.00002 0.00871 D89 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D90 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D91 0.00366 -0.00000 0.00000 -0.00001 -0.00001 0.00365 D92 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00206 0.00000 0.00000 0.00001 0.00001 0.00207 D95 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00169 D96 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14123 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13532 0.00000 0.00000 0.00001 0.00001 -3.13531 D99 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D100 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D101 -3.11643 0.00001 0.00000 0.00004 0.00004 -3.11639 D102 0.02315 0.00001 0.00000 0.00002 0.00002 0.02317 D103 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D104 3.13416 -0.00001 0.00000 -0.00003 -0.00003 3.13413 D105 -0.00106 -0.00000 0.00000 -0.00001 -0.00001 -0.00107 D106 3.11637 -0.00001 0.00000 -0.00004 -0.00004 3.11633 D107 -3.11147 0.00001 0.00000 0.00004 0.00004 -3.11144 D108 0.00596 0.00000 0.00000 0.00001 0.00001 0.00597 D109 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D110 0.00129 -0.00000 0.00000 -0.00001 -0.00001 0.00128 D111 0.00230 0.00000 0.00000 0.00001 0.00001 0.00231 D112 -3.13828 0.00000 0.00000 0.00002 0.00002 -3.13826 D113 -3.13790 0.00001 0.00000 0.00002 0.00002 -3.13788 D114 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D115 0.00267 0.00000 0.00000 0.00001 0.00001 0.00268 D116 3.14096 0.00000 0.00000 0.00001 0.00001 3.14097 D117 -0.00224 -0.00000 0.00000 -0.00001 -0.00001 -0.00225 D118 3.13434 -0.00001 0.00000 -0.00002 -0.00002 3.13432 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00392 -0.00000 0.00000 -0.00001 -0.00001 -0.00393 D121 3.11563 -0.00001 0.00000 -0.00003 -0.00003 3.11559 D122 -0.00213 -0.00000 0.00000 -0.00001 -0.00001 -0.00214 D123 -0.02106 -0.00001 0.00000 -0.00002 -0.00002 -0.02108 D124 -3.13882 0.00000 0.00000 0.00001 0.00001 -3.13881 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031860 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.674856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897705 8.119039 6.743242 2 9 0 -1.898404 10.867241 2.930754 3 9 0 2.410063 9.419948 -0.036812 4 8 0 1.156741 8.360278 4.465682 5 7 0 1.099555 11.260337 4.975084 6 7 0 2.324400 11.015184 5.509701 7 7 0 2.377143 12.867204 4.187252 8 7 0 -0.470921 7.313573 6.519609 9 7 0 3.580880 4.003855 12.048662 10 6 0 3.043226 12.009104 5.004594 11 6 0 1.155923 12.356871 4.191448 12 6 0 -0.011502 10.357426 5.182722 13 6 0 0.015881 9.149463 4.211329 14 6 0 -1.284994 8.304223 4.403753 15 6 0 -1.282236 7.076701 3.493360 16 6 0 -1.428084 7.885662 5.837154 17 6 0 -2.150684 7.398511 8.104991 18 6 0 -0.857285 7.032861 7.813284 19 6 0 2.834222 4.513899 11.338301 20 6 0 0.087046 6.389694 8.727789 21 6 0 -0.211864 6.233237 10.091105 22 6 0 0.681910 5.618906 10.949757 23 6 0 1.910138 5.145055 10.459301 24 6 0 2.222106 5.298877 9.099527 25 6 0 1.318276 5.914020 8.249768 26 6 0 0.128894 9.638850 2.776960 27 6 0 1.230926 9.292753 1.993101 28 6 0 1.334375 9.771631 0.696041 29 6 0 0.376675 10.596974 0.126613 30 6 0 -0.724114 10.953411 0.898324 31 6 0 -0.825269 10.474116 2.194229 32 1 0 4.091655 12.119456 5.245974 33 1 0 0.289992 12.742901 3.670185 34 1 0 0.996269 7.912789 5.316367 35 1 0 -2.137848 8.939048 4.145758 36 1 0 -2.700062 7.271074 9.026591 37 1 0 -1.150481 6.604976 10.489656 38 1 0 0.441251 5.505374 12.001260 39 1 0 3.169972 4.933214 8.719204 40 1 0 1.557265 6.027432 7.197993 41 1 0 2.001659 8.652604 2.403077 42 1 0 0.493126 10.951676 -0.890776 43 1 0 -1.501494 11.601165 0.509723 44 1 0 -0.934198 10.929051 5.062568 45 1 0 0.040019 9.997419 6.212851 46 1 0 -0.407941 6.454251 3.697979 47 1 0 -2.180314 6.475866 3.652530 48 1 0 -1.253546 7.375807 2.442398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804819 0.000000 3 F 8.708267 5.428075 0.000000 4 O 4.656609 4.239668 4.792304 0.000000 5 N 5.382585 3.649872 5.497596 2.945014 0.000000 6 N 6.097512 4.950245 5.771995 3.082520 1.358735 7 N 7.543353 4.884562 5.452282 4.677530 2.198848 8 N 2.566724 5.248442 7.464820 2.821965 4.519834 9 N 9.330289 12.659577 13.295246 9.075046 10.433074 10 C 7.310962 5.479450 5.702666 4.142847 2.083118 11 C 6.395528 3.624536 5.298733 4.005991 1.348944 12 C 3.971872 2.981891 5.829784 2.422300 1.446655 13 C 3.995165 2.873173 4.883848 1.410344 2.492681 14 C 2.847515 3.019116 5.883614 2.443164 3.840717 15 C 3.775969 3.881286 5.620142 2.922599 5.036987 16 C 1.742196 4.190248 7.182541 2.964375 4.303552 17 C 1.712180 6.234458 9.548590 5.010851 5.939198 18 C 2.547172 6.294879 8.831634 4.126109 5.454920 19 C 8.183312 11.552037 12.395259 8.052420 9.434725 20 C 3.979673 7.589207 9.560182 4.815911 6.231463 21 C 4.688089 8.694196 10.936377 6.167882 7.291449 22 C 6.062926 9.925092 11.753261 7.055764 8.227812 23 C 6.765281 10.194480 11.344295 6.843152 8.254111 24 C 6.302210 9.275723 10.024532 5.655059 7.335541 25 C 4.990614 7.948166 9.063716 4.508834 6.273317 26 C 5.215508 2.375402 3.628907 2.354358 2.898819 27 C 6.402112 3.626419 2.350976 2.643610 3.575034 28 C 7.563743 4.079849 1.348280 4.029103 4.536694 29 C 7.787265 3.621082 2.355157 4.943564 4.946743 30 C 6.849907 2.348862 3.612348 4.794580 4.476599 31 C 5.525839 1.359645 4.068930 3.681871 3.472210 32 H 8.191233 6.542866 6.166273 4.832597 3.124761 33 H 6.401968 2.975557 5.410965 4.537781 2.134513 34 H 4.152294 4.774837 5.738194 0.974506 3.366485 35 H 2.827848 2.291614 6.197472 3.360304 4.069021 36 H 2.443724 7.122802 10.624327 6.071506 6.838568 37 H 4.402362 8.709954 11.463336 6.685254 7.559467 38 H 6.754748 10.793410 12.810749 8.089953 9.106049 39 H 7.132364 9.716341 9.867932 5.821539 7.637903 40 H 4.942507 7.319477 8.036096 3.614985 5.703869 41 H 6.567000 4.515922 2.590111 2.248039 3.772172 42 H 8.820419 4.508950 2.598094 5.987267 5.905196 43 H 7.275395 2.560776 4.511838 5.763608 5.178906 44 H 3.817878 2.340544 6.282130 3.365545 2.062414 45 H 3.527017 3.909762 6.708866 2.641951 2.061467 46 H 4.271308 4.720657 5.539420 2.582738 5.196345 47 H 3.573117 4.459216 6.584104 3.917672 5.949609 48 H 4.664002 3.583915 4.873092 3.297324 5.200111 6 7 8 9 10 6 N 0.000000 7 N 2.276320 0.000000 8 N 4.747173 6.662895 0.000000 9 N 9.669307 11.908388 7.611948 0.000000 10 C 1.326545 1.359430 6.057434 10.676703 0.000000 11 C 2.214329 1.323569 5.788075 11.721310 2.084241 12 C 2.448673 3.604937 3.356095 10.020689 3.477231 13 C 3.239744 4.404286 2.989252 10.030468 4.239296 14 C 4.647597 5.854820 2.474055 10.030680 5.728930 15 C 5.708336 6.884945 3.142057 10.309485 6.732165 16 C 4.897170 6.482106 1.307361 8.873612 6.139100 17 C 6.312070 8.109038 2.311332 7.741258 7.605704 18 C 5.593613 7.592706 1.379011 6.841829 6.918505 19 C 8.746383 11.005641 6.479347 1.149894 9.815174 20 C 6.062755 8.235238 2.457832 5.378411 7.360635 21 C 7.091468 9.250295 3.740297 4.815297 8.356366 22 C 7.836568 10.056993 4.881304 3.495714 9.041870 23 C 7.689510 9.959331 5.088525 2.572895 8.840412 24 C 6.750813 9.024082 4.238793 3.495819 7.903787 25 C 5.877256 8.122316 2.855420 4.816607 7.117349 26 C 3.765955 4.179212 4.446809 11.385686 4.367355 27 C 4.065579 4.347967 5.225200 11.602114 4.442081 28 C 5.069309 4.781056 6.573818 12.930431 5.146852 29 C 5.739875 5.064050 7.236679 13.995406 5.735791 30 C 5.528295 4.908915 6.701595 13.826039 5.671754 31 C 4.604945 4.467041 5.368752 12.585240 5.021911 32 H 2.100514 2.149319 6.748019 10.601907 1.081501 33 H 3.241548 2.153836 6.178657 12.545905 3.146331 34 H 3.380261 5.265733 1.989848 8.202669 4.589884 35 H 5.107086 5.984753 3.325054 10.932332 6.083286 36 H 7.185547 8.972953 3.354972 7.697914 8.462313 37 H 7.504977 9.559284 4.089644 5.619796 8.767991 38 H 8.720355 10.908847 5.843812 3.480529 9.900612 39 H 6.928656 9.171443 4.874467 3.481069 7.992660 40 H 5.321325 7.517928 2.495576 5.631951 6.542131 41 H 3.916255 4.592072 4.985227 10.823221 4.372510 42 H 6.657605 5.745010 8.311377 15.007848 6.509728 43 H 6.323022 5.492804 7.454143 14.720624 6.405057 44 H 3.290259 3.935428 3.925465 10.823575 4.121865 45 H 2.597819 4.219107 2.749217 9.083898 3.811301 46 H 5.616950 7.008712 2.950253 9.573350 6.668897 47 H 6.659349 7.868007 3.441499 10.478418 7.728529 48 H 5.954419 6.810423 4.152111 11.270406 6.818690 11 12 13 14 15 11 C 0.000000 12 C 2.518588 0.000000 13 C 3.404050 1.550332 0.000000 14 C 4.735727 2.538546 1.563245 0.000000 15 C 5.857657 3.902802 2.548907 1.528278 0.000000 16 C 5.420070 2.923115 2.515062 1.500102 2.483759 17 C 7.129853 4.676637 4.787530 3.907543 4.703712 18 C 6.746539 4.322954 4.268079 3.663905 4.340996 19 C 10.742738 8.951878 8.956854 8.911928 9.222597 20 C 7.571531 5.321664 5.293373 4.923942 5.454004 21 C 8.612531 6.414149 6.567192 6.147078 6.737015 22 C 9.555083 7.496205 7.636415 7.343692 7.847350 23 C 9.584629 7.661840 7.659024 7.540483 7.902332 24 C 8.662636 6.776377 6.602190 6.586513 6.846180 25 C 7.616210 5.560480 5.336040 5.223210 5.544178 26 C 3.231595 2.514707 1.519765 2.535107 3.011498 27 C 3.771893 3.584807 2.533259 3.621918 3.671191 28 C 4.351228 4.720683 3.805623 4.770903 4.683406 29 C 4.497482 5.076642 4.348604 5.129500 5.145803 30 C 4.043378 4.383957 3.844193 4.429539 4.698360 31 C 3.385081 3.099503 2.555568 3.130779 3.665922 32 H 3.128404 4.465943 5.148134 6.646330 7.574941 33 H 1.081929 2.840626 3.644279 4.766609 5.882940 34 H 4.587025 2.647586 1.926560 2.488021 3.035454 35 H 4.746844 2.758339 2.164976 1.094040 2.150821 36 H 8.007032 5.615091 5.838788 4.943728 5.715300 37 H 8.835792 6.598613 6.874024 6.320107 7.013419 38 H 10.413786 8.380922 8.610654 8.278623 8.821782 39 H 8.925675 7.214608 6.931521 7.059288 7.192089 40 H 7.018703 5.027046 4.587277 4.590207 4.784145 41 H 4.199421 3.832187 2.731292 3.863439 3.802124 42 H 5.314403 6.123329 5.432054 6.180837 6.114571 43 H 4.603049 5.060028 4.692031 5.106874 5.424106 44 H 2.676962 1.092044 2.189565 2.728886 4.174224 45 H 3.301261 1.092440 2.173869 2.809878 4.204115 46 H 6.126182 4.194806 2.776206 2.165580 1.092568 47 H 6.782855 4.702312 3.504804 2.169982 1.092192 48 H 5.803078 4.235812 2.808277 2.170221 1.093073 16 17 18 19 20 16 C 0.000000 17 C 2.429517 0.000000 18 C 2.226695 1.375381 0.000000 19 C 7.732960 6.604890 5.691937 0.000000 20 C 3.590169 2.532396 1.463470 4.228517 0.000000 21 C 4.722902 3.010239 2.498887 3.713525 1.404442 22 C 5.977371 4.391273 3.769065 2.450399 2.425926 23 C 6.326049 5.206834 4.268940 1.423001 2.805517 24 C 5.537005 4.951652 3.760820 2.450100 2.426221 25 C 4.153381 3.776024 2.485033 3.714494 1.403815 26 C 3.855209 6.213172 5.755718 10.338303 6.780202 27 C 4.881289 7.237309 6.583484 10.617946 7.422414 28 C 6.133442 8.524663 7.934695 11.964573 8.803540 29 C 6.574089 8.959476 8.562153 12.990200 9.579421 30 C 5.856509 8.161400 7.950164 12.771930 9.098682 31 C 4.509365 6.793612 6.589160 11.512172 7.759009 32 H 6.981549 8.332352 7.546955 9.825584 7.809616 33 H 5.589303 7.361175 7.147452 11.532111 8.123040 34 H 2.479807 4.236061 3.231799 7.155014 3.845036 35 H 2.115232 4.248405 4.327139 9.799801 5.695996 36 H 3.488288 1.080464 2.219163 6.601085 2.938382 37 H 4.833528 2.704946 2.726173 4.579373 2.163792 38 H 6.867051 5.048070 4.643120 2.673733 3.409266 39 H 6.177806 5.896129 4.631200 2.673616 3.409669 40 H 3.770572 4.056031 2.686917 4.589505 2.152452 41 H 4.913677 7.164253 6.329886 9.882321 6.984875 42 H 7.639144 10.026890 9.640611 14.016991 10.653327 43 H 6.495527 8.704702 8.638657 13.648659 9.859995 44 H 3.179014 4.816730 4.769974 9.733447 5.923052 45 H 2.599230 3.890205 3.486423 8.009170 4.398045 46 H 2.768700 4.832239 4.180004 8.523562 5.054519 47 H 2.706650 4.547148 4.401423 9.384347 5.559371 48 H 3.437264 5.733265 5.396392 10.199876 6.501980 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413007 1.404858 0.000000 24 C 2.789349 2.428575 1.403557 0.000000 25 C 2.415316 2.789622 2.413222 1.384702 0.000000 26 C 8.075336 9.124713 9.076640 7.949324 6.726115 27 C 8.776102 9.696405 9.452051 8.211868 7.111214 28 C 10.157674 11.081947 10.819333 9.560972 8.481759 29 C 10.894020 11.916995 11.783012 10.582468 9.423498 30 C 10.346481 11.465825 11.492979 10.388152 9.143881 31 C 8.984540 10.124422 10.207485 9.151651 7.877742 32 H 8.754607 9.296056 8.976640 8.053905 7.431141 33 H 9.157281 10.192991 10.317181 9.414048 8.286348 34 H 5.203711 6.090632 5.911453 4.758940 3.564212 35 H 6.810138 8.078909 8.404844 7.536569 6.159423 36 H 2.898521 4.226815 5.275088 5.303076 4.311854 37 H 1.085372 2.131123 3.391117 3.874622 3.404302 38 H 2.145935 1.084650 2.159883 3.410886 3.874255 39 H 3.874144 3.411157 2.158702 1.084806 2.147354 40 H 3.397392 3.874128 3.396945 2.142110 1.084532 41 H 8.358158 9.164649 8.787151 7.492564 6.492353 42 H 11.973404 12.987390 12.827666 11.608172 10.469403 43 H 11.058059 12.229022 12.341584 11.285777 10.010146 44 H 6.917993 8.091257 8.406520 7.613025 6.354717 45 H 5.410487 6.482413 6.713801 5.930489 4.738895 46 H 6.399950 7.380640 7.266564 6.117904 4.898006 47 H 6.737130 7.885190 8.052018 7.101857 5.804344 48 H 7.803416 8.899879 8.902578 7.791737 6.517411 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408535 1.386503 0.000000 29 C 2.829087 2.431977 1.386588 0.000000 30 C 2.446419 2.788997 2.382205 1.390799 0.000000 31 C 1.395589 2.379918 2.720683 2.394744 1.385398 32 H 5.287051 5.172543 5.815218 6.505911 6.591916 33 H 3.234027 3.949872 4.331826 4.143600 3.451652 34 H 3.190645 3.606032 4.991696 5.875567 5.632424 35 H 2.738877 4.013437 4.964884 5.022456 4.074571 36 H 7.257220 8.307216 9.587885 9.986867 9.139622 37 H 8.386112 9.224245 10.588537 11.209857 10.539654 38 H 10.112908 10.729915 12.116378 12.920364 12.422334 39 H 8.167095 8.246572 9.547296 10.663644 10.610036 40 H 5.884567 6.153026 7.506271 8.501701 8.315996 41 H 2.149353 1.082544 2.147432 3.406382 3.871413 42 H 3.912603 3.407803 2.148998 1.083723 2.163921 43 H 3.413093 3.872375 3.379949 2.163952 1.083935 44 H 2.831746 4.097177 5.054959 5.117842 4.169611 45 H 3.455694 4.440846 5.671115 6.124957 5.453625 46 H 3.358295 3.694535 4.801282 5.525616 5.308529 47 H 4.012921 4.724946 5.652958 5.996149 5.454775 48 H 2.672908 3.170040 3.935362 4.289102 3.932392 31 32 33 34 35 31 C 0.000000 32 H 6.016347 0.000000 33 H 2.927395 4.162263 0.000000 34 H 4.430140 5.223257 5.151575 0.000000 35 H 2.808515 7.080407 4.537606 3.499460 0.000000 36 H 7.775313 9.161184 8.220243 5.276402 5.188521 37 H 9.159154 9.240437 9.287317 5.751680 6.831385 38 H 11.066631 10.134368 11.036824 7.126815 8.952697 39 H 9.446631 8.034607 9.735404 5.018183 8.070692 40 H 7.105429 6.880862 7.690834 2.722096 5.607808 41 H 3.369428 4.946636 4.611496 3.169447 4.500500 42 H 3.388729 7.209218 4.904296 6.929402 6.028214 43 H 2.136605 7.347381 3.808084 6.553378 4.551105 44 H 2.906235 5.168162 2.593727 3.590119 2.499885 45 H 4.138271 4.674789 3.750374 2.462475 3.183728 46 H 4.312162 7.398459 6.327322 2.591972 3.060605 47 H 4.466406 8.586429 6.736352 3.863131 2.512438 48 H 3.137598 7.676810 5.718012 3.689135 2.475308 36 37 38 39 40 36 H 0.000000 37 H 2.232812 0.000000 38 H 4.672708 2.455134 0.000000 39 H 6.325929 4.959395 4.306411 0.000000 40 H 4.797421 4.301219 4.958770 2.472291 0.000000 41 H 8.239280 8.917484 10.220814 7.422417 5.484545 42 H 11.049771 12.292659 13.995338 11.650713 9.529363 43 H 9.629293 11.166207 13.152503 11.561996 9.227972 44 H 5.675610 6.942455 8.913674 8.134204 5.898585 45 H 4.781018 5.587219 7.337924 6.459458 4.362722 46 H 5.857911 6.833810 8.400355 6.350411 4.036621 47 H 5.457382 6.915455 8.804303 7.528381 5.171161 48 H 6.742030 8.084749 9.886491 8.058044 5.686340 41 42 43 44 45 41 H 0.000000 42 H 4.290789 0.000000 43 H 4.954884 2.522249 0.000000 44 H 4.568847 6.122097 4.637021 0.000000 45 H 4.491207 7.181743 6.121596 1.772057 0.000000 46 H 3.509373 6.488099 6.152362 4.707748 4.367985 47 H 4.877316 6.915329 6.050348 4.834446 4.887377 48 H 3.496872 5.191122 4.652994 4.426378 4.771004 46 47 48 46 H 0.000000 47 H 1.773088 0.000000 48 H 1.772230 1.770088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396476 0.0703982 0.0647206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1223062127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000590 0.000195 -0.000266 Rot= 1.000000 0.000002 0.000015 0.000018 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3487 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1355 255. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901203 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015847 -0.000013653 -0.000069331 2 9 0.000001744 0.000007614 0.000003655 3 9 0.000001812 0.000002283 -0.000001146 4 8 -0.000049858 -0.000043719 0.000086518 5 7 -0.000200322 0.000332852 0.000357857 6 7 0.000046775 -0.000089485 -0.000150416 7 7 0.000009177 -0.000016607 -0.000027281 8 7 0.000001460 0.000037603 0.000030918 9 7 0.030605987 -0.020912290 0.029095921 10 6 0.000016762 -0.000040998 -0.000059062 11 6 0.000002513 0.000002349 0.000005463 12 6 -0.000002618 -0.000100232 -0.000211426 13 6 0.000039317 0.000042254 0.000001966 14 6 -0.000011433 -0.000067573 -0.000117463 15 6 -0.000037982 0.000027430 -0.000028501 16 6 -0.000012717 0.000048221 -0.000007305 17 6 0.000048103 -0.000032438 -0.000002748 18 6 -0.000075611 0.000026482 -0.000008778 19 6 -0.029766650 0.020352974 -0.028305375 20 6 0.000137384 -0.000075179 0.000115947 21 6 -0.000089311 0.000095459 -0.000229099 22 6 0.000597707 -0.000234388 -0.000199180 23 6 -0.001018386 0.000688803 -0.000984936 24 6 -0.000118959 -0.000084260 0.000663630 25 6 -0.000217774 0.000121646 -0.000069487 26 6 0.000080588 -0.000083648 -0.000018084 27 6 -0.000046540 -0.000073447 -0.000030274 28 6 -0.000000373 0.000007056 0.000003015 29 6 0.000002134 0.000003606 0.000001070 30 6 -0.000003237 0.000001072 0.000001085 31 6 0.000047863 0.000071513 0.000026144 32 1 -0.000002184 0.000006103 0.000005507 33 1 0.000007533 -0.000019364 -0.000026205 34 1 0.000007383 0.000022955 0.000028546 35 1 0.000005870 0.000041394 0.000068666 36 1 0.000009948 0.000008206 0.000001776 37 1 -0.000026110 0.000000818 -0.000020510 38 1 0.000001533 -0.000003471 0.000024264 39 1 0.000021898 -0.000011754 -0.000005701 40 1 -0.000021231 0.000004983 -0.000016126 41 1 0.000002167 0.000004968 0.000001681 42 1 -0.000005415 -0.000005313 -0.000002455 43 1 -0.000000444 0.000002293 0.000001207 44 1 -0.000059275 -0.000086477 0.000056417 45 1 0.000089650 0.000036773 0.000008804 46 1 -0.000008260 -0.000008798 0.000013053 47 1 -0.000009244 0.000008572 -0.000009639 48 1 0.000014473 -0.000003187 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.030605987 RMS 0.005481143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122529 RMS 0.002924102 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315140 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 -0.00004 0.00000 -0.00004 -0.00004 3.29223 R2 3.23555 0.00007 0.00000 0.00007 0.00007 3.23562 R3 2.56936 0.00000 0.00000 0.00000 0.00000 2.56936 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84155 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56764 0.00000 0.00000 0.00000 0.00000 2.56764 R8 2.54913 0.00000 0.00000 0.00000 0.00000 2.54914 R9 2.73378 0.00000 0.00000 0.00000 0.00000 2.73378 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56895 -0.00000 0.00000 -0.00000 -0.00000 2.56895 R12 2.50118 0.00000 0.00000 0.00000 0.00000 2.50119 R13 2.47055 0.00004 0.00000 0.00004 0.00004 2.47059 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04455 -0.00000 0.00000 -0.00000 -0.00000 2.04455 R18 2.92970 -0.00000 0.00000 -0.00000 -0.00000 2.92970 R19 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R20 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R21 2.95411 -0.00001 0.00000 -0.00001 -0.00001 2.95410 R22 2.87194 0.00000 0.00000 0.00000 0.00000 2.87194 R23 2.88803 -0.00000 0.00000 -0.00000 -0.00000 2.88802 R24 2.83478 0.00000 0.00000 0.00000 0.00000 2.83479 R25 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R26 2.06465 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63798 R44 2.63728 0.00000 0.00000 0.00000 0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85582 -0.00001 0.00000 -0.00001 -0.00001 1.85581 A3 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24314 -0.00001 0.00000 -0.00001 -0.00001 2.24313 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77910 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95374 0.00004 0.00000 0.00004 0.00004 1.95379 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A12 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96363 0.00001 0.00000 0.00001 0.00001 1.96364 A16 1.88223 -0.00001 0.00000 -0.00001 -0.00001 1.88222 A17 1.88053 0.00001 0.00000 0.00001 0.00001 1.88054 A18 1.93246 0.00001 0.00000 0.00001 0.00001 1.93247 A19 1.91053 -0.00001 0.00000 -0.00002 -0.00002 1.91051 A20 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89240 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86529 -0.00000 0.00000 -0.00000 -0.00000 1.86528 A24 1.90653 -0.00001 0.00000 -0.00001 -0.00001 1.90652 A25 1.91960 0.00002 0.00000 0.00002 0.00002 1.91962 A26 1.93068 0.00000 0.00000 0.00000 0.00000 1.93069 A27 1.93849 0.00001 0.00000 0.00001 0.00001 1.93849 A28 1.92609 -0.00001 0.00000 -0.00002 -0.00002 1.92607 A29 1.88172 -0.00000 0.00000 -0.00000 -0.00000 1.88172 A30 1.92332 0.00001 0.00000 0.00001 0.00001 1.92334 A31 1.90392 0.00000 0.00000 0.00000 0.00000 1.90392 A32 1.88902 -0.00000 0.00000 -0.00000 -0.00000 1.88902 A33 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92567 A34 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89121 -0.00000 0.00000 -0.00000 -0.00000 1.89121 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98747 -0.00001 0.00000 -0.00002 -0.00002 1.98745 A40 2.14129 0.00002 0.00000 0.00002 0.00002 2.14131 A41 2.15443 -0.00000 0.00000 -0.00000 -0.00000 2.15443 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10154 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24938 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20323 0.00004 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09711 -0.00002 0.00000 -0.00002 -0.00002 2.09709 A53 2.07479 0.00004 0.00000 0.00004 0.00004 2.07483 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09754 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10463 -0.00000 0.00000 -0.00000 -0.00000 2.10463 A67 2.13646 0.00001 0.00000 0.00001 0.00001 2.13646 A68 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09275 A70 2.08979 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A71 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15043 0.00000 0.00000 0.00000 0.00000 2.15043 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14163 0.00002 0.00000 0.00002 0.00002 3.14165 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13945 -0.00002 0.00000 -0.00002 -0.00002 3.13943 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00474 D4 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12025 D5 1.24761 -0.00003 0.00000 -0.00003 -0.00003 1.24758 D6 -0.85434 -0.00002 0.00000 -0.00002 -0.00002 -0.85436 D7 -2.95492 -0.00001 0.00000 -0.00001 -0.00001 -2.95494 D8 0.00681 0.00001 0.00000 0.00001 0.00001 0.00682 D9 3.06640 -0.00010 0.00000 -0.00011 -0.00011 3.06629 D10 -0.00853 -0.00001 0.00000 -0.00001 -0.00001 -0.00854 D11 -3.13135 -0.00006 0.00000 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0.00000 -0.00000 -0.00000 0.00296 D86 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D87 -3.12772 -0.00001 0.00000 -0.00001 -0.00001 -3.12773 D88 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00871 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D92 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D93 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D94 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D95 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D99 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D100 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D101 -3.11639 0.00001 0.00000 0.00001 0.00001 -3.11637 D102 0.02317 0.00000 0.00000 0.00000 0.00000 0.02317 D103 -0.00542 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D104 3.13413 -0.00001 0.00000 -0.00001 -0.00001 3.13412 D105 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D106 3.11633 -0.00001 0.00000 -0.00001 -0.00001 3.11632 D107 -3.11144 0.00001 0.00000 0.00001 0.00001 -3.11143 D108 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D111 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D112 -3.13826 0.00000 0.00000 0.00001 0.00001 -3.13825 D113 -3.13788 0.00001 0.00000 0.00001 0.00001 -3.13788 D114 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D115 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D116 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D117 -0.00225 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D118 3.13432 -0.00000 0.00000 -0.00001 -0.00001 3.13431 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00394 D121 3.11559 -0.00001 0.00000 -0.00001 -0.00001 3.11559 D122 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D123 -0.02108 -0.00000 0.00000 -0.00001 -0.00001 -0.02109 D124 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031583 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.714900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898286 8.119520 6.742617 2 9 0 -1.898331 10.867794 2.930162 3 9 0 2.410236 9.419827 -0.036934 4 8 0 1.156351 8.360490 4.465471 5 7 0 1.099240 11.260641 4.974757 6 7 0 2.324098 11.015412 5.509311 7 7 0 2.376899 12.867416 4.186842 8 7 0 -0.471533 7.313942 6.519216 9 7 0 3.597594 3.991810 12.065255 10 6 0 3.042965 12.009281 5.004161 11 6 0 1.155646 12.357159 4.191101 12 6 0 -0.011833 10.357735 5.182345 13 6 0 0.015584 9.149760 4.210969 14 6 0 -1.285371 8.304623 4.403264 15 6 0 -1.282631 7.077103 3.492870 16 6 0 -1.428619 7.886087 5.836659 17 6 0 -2.151384 7.398929 8.104444 18 6 0 -0.857987 7.033219 7.812869 19 6 0 2.833784 4.513660 11.338567 20 6 0 0.086304 6.389969 8.727470 21 6 0 -0.212599 6.233457 10.090680 22 6 0 0.681267 5.618999 10.949364 23 6 0 1.909292 5.145193 10.459104 24 6 0 2.221241 5.299031 9.099607 25 6 0 1.317478 5.914267 8.249636 26 6 0 0.128802 9.639098 2.776599 27 6 0 1.230865 9.292831 1.992858 28 6 0 1.334518 9.771673 0.695800 29 6 0 0.376995 10.597140 0.126258 30 6 0 -0.723824 10.953749 0.897849 31 6 0 -0.825181 10.474491 2.193754 32 1 0 4.091411 12.119572 5.245494 33 1 0 0.289728 12.743208 3.669833 34 1 0 0.995742 7.913047 5.316163 35 1 0 -2.138150 8.939520 4.145192 36 1 0 -2.700844 7.271513 9.025995 37 1 0 -1.151226 6.605198 10.489228 38 1 0 0.440567 5.505430 12.000868 39 1 0 3.169137 4.933327 8.719358 40 1 0 1.556585 6.027668 7.197880 41 1 0 2.001468 8.652584 2.402927 42 1 0 0.493601 10.951806 -0.891126 43 1 0 -1.501068 11.601610 0.509157 44 1 0 -0.934514 10.929373 5.062149 45 1 0 0.039627 9.997725 6.212477 46 1 0 -0.408410 6.454576 3.697578 47 1 0 -2.180779 6.476348 3.651953 48 1 0 -1.253811 7.376201 2.441908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804969 0.000000 3 F 8.708244 5.428077 0.000000 4 O 4.656559 4.239674 4.792293 0.000000 5 N 5.382582 3.649675 5.497668 2.945082 0.000000 6 N 6.097583 4.950021 5.771841 3.082506 1.358735 7 N 7.543346 4.884191 5.452271 4.677579 2.198851 8 N 2.566708 5.248516 7.464747 2.821903 4.519857 9 N 9.357612 12.685986 13.316762 9.099546 10.457190 10 C 7.311014 5.479130 5.702478 4.142846 2.083121 11 C 6.395481 3.624217 5.298887 4.006076 1.348944 12 C 3.971859 2.981839 5.829834 2.422303 1.446656 13 C 3.995157 2.873183 4.883848 1.410343 2.492689 14 C 2.847513 3.019205 5.883583 2.443154 3.840706 15 C 3.775954 3.881375 5.620065 2.922614 5.036992 16 C 1.742174 4.190337 7.182496 2.964335 4.303552 17 C 1.712217 6.234601 9.548531 5.010772 5.939219 18 C 2.547216 6.295007 8.831568 4.126049 5.454971 19 C 8.184230 11.552888 12.395640 8.053033 9.435490 20 C 3.979795 7.589366 9.560098 4.815869 6.231560 21 C 4.688248 8.694353 10.936214 6.167760 7.291513 22 C 6.063211 9.925310 11.753058 7.055660 8.227925 23 C 6.765479 10.194661 11.344172 6.843149 8.254268 24 C 6.302390 9.275993 10.024622 5.655239 7.335807 25 C 4.990683 7.948312 9.063681 4.508866 6.273450 26 C 5.215523 2.375404 3.628910 2.354355 2.898802 27 C 6.402090 3.626419 2.350978 2.643602 3.575097 28 C 7.563744 4.079849 1.348282 4.029094 4.536723 29 C 7.787314 3.621083 2.355158 4.943558 4.946697 30 C 6.849996 2.348862 3.612349 4.794578 4.476485 31 C 5.525922 1.359646 4.068932 3.681871 3.472089 32 H 8.191316 6.542531 6.165957 4.832567 3.124763 33 H 6.401869 2.975213 5.411242 4.537873 2.134512 34 H 4.152210 4.774849 5.738190 0.974514 3.366549 35 H 2.827865 2.291736 6.197474 3.360297 4.068965 36 H 2.443750 7.122952 10.624268 6.071425 6.838590 37 H 4.402555 8.710188 11.463256 6.685178 7.559573 38 H 6.755043 10.793660 12.810573 8.089865 9.106181 39 H 7.132528 9.716580 9.867992 5.821710 7.638155 40 H 4.942569 7.319609 8.036043 3.615011 5.703985 41 H 6.566936 4.515923 2.590111 2.248028 3.772305 42 H 8.820475 4.508951 2.598094 5.987261 5.905147 43 H 7.275520 2.560775 4.511839 5.763606 5.178749 44 H 3.817806 2.340534 6.282255 3.365546 2.062410 45 H 3.527043 3.909769 6.708866 2.641900 2.061477 46 H 4.271274 4.720730 5.539319 2.582760 5.196389 47 H 3.573099 4.459323 6.584024 3.917683 5.949604 48 H 4.664002 3.583995 4.873018 3.297350 5.200101 6 7 8 9 10 6 N 0.000000 7 N 2.276320 0.000000 8 N 4.747245 6.662927 0.000000 9 N 9.691912 11.930459 7.638907 0.000000 10 C 1.326546 1.359430 6.057499 10.697967 0.000000 11 C 2.214327 1.323570 5.788080 11.744976 2.084240 12 C 2.448676 3.604936 3.356072 10.046263 3.477232 13 C 3.239689 4.404243 2.989233 10.056095 4.239227 14 C 4.647579 5.854754 2.474072 10.057326 5.728880 15 C 5.708310 6.884873 3.142092 10.335444 6.732099 16 C 4.897214 6.482090 1.307382 8.900764 6.139124 17 C 6.312179 8.109088 2.311292 7.768348 7.605811 18 C 5.593738 7.592787 1.379018 6.869145 6.918631 19 C 8.747159 11.006415 6.480189 1.176353 9.815946 20 C 6.062920 8.235378 2.457905 5.405657 7.360812 21 C 7.091604 9.250416 3.740300 4.841642 8.356525 22 C 7.836730 10.057158 4.881393 3.521067 9.042056 23 C 7.689732 9.959551 5.088665 2.600072 8.840663 24 C 6.751134 9.024408 4.239023 3.521113 7.904136 25 C 5.877444 8.122496 2.855522 4.842903 7.117557 26 C 3.765805 4.179086 4.446789 11.410675 4.367167 27 C 4.065450 4.347943 5.225139 11.625636 4.441931 28 C 5.069127 4.780957 6.573769 12.953487 5.146615 29 C 5.739636 5.063803 7.236663 14.019354 5.735457 30 C 5.528038 4.908571 6.701612 13.851143 5.671387 31 C 4.604723 4.466743 5.368777 12.610813 5.021605 32 H 2.100515 2.149318 6.748104 10.621370 1.081501 33 H 3.241546 2.153836 6.178627 12.570284 3.146330 34 H 3.380311 5.265807 1.989763 8.227756 4.589945 35 H 5.107035 5.984628 3.325072 10.959287 6.083191 36 H 7.185672 8.973015 3.354932 7.724239 8.462443 37 H 7.505160 9.559451 4.089657 5.644904 8.768199 38 H 8.720545 10.909043 5.843898 3.501715 9.900832 39 H 6.928943 9.171756 4.874673 3.502150 7.992981 40 H 5.321459 7.518072 2.495666 5.657011 6.542280 41 H 3.916206 4.592179 4.985131 10.845783 4.372476 42 H 6.657354 5.744747 8.311360 15.031437 6.509371 43 H 6.322742 5.492381 7.454183 14.746145 6.404646 44 H 3.290275 3.935432 3.925396 10.849575 4.121881 45 H 2.597871 4.219142 2.749193 9.109618 3.811354 46 H 5.616957 7.008697 2.950278 9.598505 6.668875 47 H 6.659339 7.867927 3.441552 10.504578 7.728474 48 H 5.954347 6.810307 4.152141 11.295974 6.818567 11 12 13 14 15 11 C 0.000000 12 C 2.518585 0.000000 13 C 3.404048 1.550332 0.000000 14 C 4.735676 2.538531 1.563240 0.000000 15 C 5.857620 3.902794 2.548909 1.528277 0.000000 16 C 5.420034 2.923089 2.515047 1.500104 2.483770 17 C 7.129849 4.676631 4.787516 3.907556 4.703714 18 C 6.746574 4.322966 4.268086 3.663950 4.341041 19 C 10.743505 8.952643 8.957585 8.912759 9.223398 20 C 7.571625 5.321721 5.293414 4.924038 5.454097 21 C 8.612598 6.414181 6.567183 6.147134 6.737047 22 C 9.555206 7.496300 7.636451 7.343818 7.847437 23 C 9.584795 7.661951 7.659104 7.540628 7.902472 24 C 8.662915 6.776581 6.602410 6.586771 6.846470 25 C 7.616348 5.560553 5.336120 5.223333 5.544328 26 C 3.231576 2.514724 1.519766 2.535104 3.011479 27 C 3.772007 3.584850 2.533257 3.621886 3.671124 28 C 4.351306 4.720722 3.805624 4.770885 4.683351 29 C 4.497434 5.076664 4.348607 5.129510 5.145784 30 C 4.043201 4.383956 3.844198 4.429575 4.698381 31 C 3.384894 3.099491 2.555573 3.130821 3.665953 32 H 3.128404 4.465945 5.148047 6.646276 7.574861 33 H 1.081928 2.840619 3.644290 4.766539 5.882888 34 H 4.587098 2.647567 1.926557 2.488010 3.035487 35 H 4.746731 2.758305 2.164971 1.094042 2.150822 36 H 8.007029 5.615086 5.838773 4.943735 5.715295 37 H 8.835899 6.598694 6.874066 6.320206 7.013486 38 H 10.413933 8.381037 8.610707 8.278763 8.821881 39 H 8.925948 7.214792 6.931722 7.059529 7.192370 40 H 7.018827 5.027106 4.587350 4.590329 4.784303 41 H 4.199626 3.832243 2.731287 3.863384 3.802029 42 H 5.314353 6.123352 5.432057 6.180849 6.114552 43 H 4.602792 5.060013 4.692037 5.106928 5.424151 44 H 2.676951 1.092043 2.189570 2.728835 4.174183 45 H 3.301271 1.092440 2.173858 2.809887 4.204124 46 H 6.126200 4.194814 2.776213 2.165578 1.092569 47 H 6.782798 4.702297 3.504803 2.169980 1.092192 48 H 5.803025 4.235806 2.808283 2.170226 1.093075 16 17 18 19 20 16 C 0.000000 17 C 2.429519 0.000000 18 C 2.226749 1.375368 0.000000 19 C 7.733844 6.605773 5.692794 0.000000 20 C 3.590286 2.532471 1.463541 4.229304 0.000000 21 C 4.722984 3.010373 2.498913 3.714213 1.404343 22 C 5.977546 4.391541 3.769207 2.450833 2.425941 23 C 6.326227 5.206999 4.269079 1.423719 2.805585 24 C 5.537253 4.951745 3.760951 2.450502 2.426230 25 C 4.153502 3.776018 2.485049 3.715156 1.403712 26 C 3.855201 6.213175 5.755726 10.338973 6.780230 27 C 4.881249 7.237262 6.583440 10.618480 7.422374 28 C 6.133416 8.524637 7.934663 11.965074 8.803504 29 C 6.574095 8.959504 8.562167 12.990782 9.579438 30 C 5.856545 8.161475 7.950223 12.772624 9.098756 31 C 4.509405 6.793685 6.589225 11.512912 7.759097 32 H 6.981590 8.332500 7.547115 9.826346 7.809827 33 H 5.589228 7.361122 7.147445 11.532874 8.123098 34 H 2.479751 4.235945 3.231710 7.155668 3.844979 35 H 2.115234 4.248443 4.327199 9.800664 5.696111 36 H 3.488284 1.080461 2.219140 6.601958 2.938440 37 H 4.833635 2.705092 2.726186 4.579980 2.163699 38 H 6.867231 5.048333 4.643244 2.673899 3.409258 39 H 6.178034 5.896207 4.631306 2.673731 3.409653 40 H 3.770688 4.056014 2.686913 4.590071 2.152356 41 H 4.913606 7.164156 6.329795 9.882769 6.984779 42 H 7.639153 10.026922 9.640625 14.017546 10.653340 43 H 6.495585 8.704816 8.638747 13.649399 9.860102 44 H 3.178929 4.816676 4.769941 9.734212 5.923077 45 H 2.599230 3.890220 3.486440 8.009937 4.398099 46 H 2.768704 4.832208 4.180020 8.524300 5.054575 47 H 2.706668 4.547164 4.401489 9.385202 5.559496 48 H 3.437278 5.733277 5.396438 10.200644 6.502066 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412981 1.404597 0.000000 24 C 2.789078 2.428065 1.403286 0.000000 25 C 2.415049 2.789351 2.413186 1.384830 0.000000 26 C 8.075316 9.124720 9.076685 7.949523 6.726177 27 C 8.775994 9.696294 9.452010 8.212014 7.111222 28 C 10.157573 11.081833 10.819278 9.561107 8.481763 29 C 10.893991 11.916967 11.783011 10.582636 9.423538 30 C 10.346527 11.465897 11.493050 10.388362 9.143963 31 C 8.984601 10.124520 10.207584 9.151879 7.877839 32 H 8.754808 9.296272 8.976933 8.054285 7.431378 33 H 9.157317 10.193097 10.317316 9.414296 8.286453 34 H 5.203567 6.090526 5.911466 4.759136 3.564253 35 H 6.810238 8.079092 8.405009 7.536821 6.159544 36 H 2.898702 4.227154 5.275262 5.303115 4.311817 37 H 1.085382 2.131278 3.391061 3.874359 3.404065 38 H 2.146036 1.084663 2.159620 3.410384 3.873998 39 H 3.873887 3.410655 2.158428 1.084820 2.147445 40 H 3.397153 3.873864 3.396873 2.142252 1.084538 41 H 8.357979 9.164451 8.787052 7.492672 6.492321 42 H 11.973370 12.987350 12.827652 11.608331 10.469437 43 H 11.058155 12.229151 12.341690 11.286005 10.010249 44 H 6.918013 8.091361 8.406610 7.613187 6.354749 45 H 5.410525 6.482518 6.713907 5.930656 4.738940 46 H 6.399921 7.380649 7.266668 6.118191 4.898148 47 H 6.737205 7.885338 8.052202 7.102168 5.804518 48 H 7.803441 8.899949 8.902699 7.792020 6.517552 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408537 1.386503 0.000000 29 C 2.829090 2.431977 1.386588 0.000000 30 C 2.446421 2.788996 2.382204 1.390800 0.000000 31 C 1.395590 2.379917 2.720683 2.394745 1.385398 32 H 5.286820 5.172314 5.814878 6.505479 6.591482 33 H 3.234078 3.950074 4.332029 4.143687 3.451571 34 H 3.190646 3.606029 4.991695 5.875569 5.632430 35 H 2.738892 4.013432 4.964898 5.022498 4.074638 36 H 7.257225 8.307171 9.587862 9.986902 9.139706 37 H 8.386160 9.224210 10.588518 11.209916 10.539787 38 H 10.112940 10.729830 12.116292 12.920368 12.422439 39 H 8.167271 8.246695 9.547403 10.663780 10.610213 40 H 5.884617 6.153019 7.506259 8.501726 8.316064 41 H 2.149353 1.082544 2.147432 3.406381 3.871412 42 H 3.912606 3.407802 2.148997 1.083723 2.163922 43 H 3.413095 3.872375 3.379949 2.163953 1.083935 44 H 2.831817 4.097277 5.055074 5.117953 4.169697 45 H 3.455694 4.440845 5.671116 6.124963 5.453632 46 H 3.358271 3.694454 4.801208 5.525579 5.308533 47 H 4.012904 4.724880 5.652903 5.996137 5.454808 48 H 2.672889 3.169974 3.935305 4.289080 3.932410 31 32 33 34 35 31 C 0.000000 32 H 6.016002 0.000000 33 H 2.927269 4.162262 0.000000 34 H 4.430146 5.223314 5.151632 0.000000 35 H 2.808583 7.080313 4.537466 3.499442 0.000000 36 H 7.775391 9.161364 8.220185 5.276283 5.188556 37 H 9.159292 9.240688 9.287393 5.751569 6.831535 38 H 11.066760 10.134625 11.036953 7.126718 8.952899 39 H 9.446830 8.034951 9.735653 5.018378 8.070928 40 H 7.105514 6.881021 7.690937 2.722142 5.607928 41 H 3.369427 4.946519 4.611757 3.169439 4.500473 42 H 3.388731 7.208746 4.904388 6.929404 6.028259 43 H 2.136606 7.346904 3.807895 6.553385 4.551192 44 H 2.906297 5.168183 2.593706 3.590074 2.499813 45 H 4.138277 4.674852 3.750369 2.462400 3.183737 46 H 4.312181 7.398420 6.327326 2.592026 3.060606 47 H 4.466446 8.586368 6.736264 3.863157 2.512433 48 H 3.137628 7.676657 5.717960 3.689178 2.475318 36 37 38 39 40 36 H 0.000000 37 H 2.233012 0.000000 38 H 4.673048 2.455270 0.000000 39 H 6.325963 4.959146 4.305891 0.000000 40 H 4.797380 4.301018 4.958520 2.472408 0.000000 41 H 8.239182 8.917373 10.220639 7.422508 5.484495 42 H 11.049811 12.292718 13.995332 11.650836 9.529380 43 H 9.629420 11.166393 13.152671 11.562189 9.228059 44 H 5.675556 6.942524 8.913800 8.134353 5.898613 45 H 4.781036 5.587304 7.338047 6.459598 4.362743 46 H 5.857872 6.833811 8.400373 6.350694 4.036777 47 H 5.457388 6.915556 8.804460 7.528685 5.171344 48 H 6.742037 8.084821 9.886578 8.058318 5.686488 41 42 43 44 45 41 H 0.000000 42 H 4.290789 0.000000 43 H 4.954884 2.522250 0.000000 44 H 4.568940 6.122213 4.637091 0.000000 45 H 4.491202 7.181750 6.121605 1.772054 0.000000 46 H 3.509255 6.488059 6.152389 4.707722 4.367993 47 H 4.877218 6.915316 6.050412 4.834383 4.887390 48 H 3.496787 5.191100 4.653035 4.426357 4.771012 46 47 48 46 H 0.000000 47 H 1.773089 0.000000 48 H 1.772231 1.770089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394953 0.0703470 0.0646683 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2437556494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000506 -0.000265 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2275 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2818 1547. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975836 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014603 -0.000045291 0.000008331 2 9 0.000001968 0.000004625 0.000004852 3 9 -0.000000946 0.000002856 0.000001031 4 8 -0.000057203 -0.000049920 0.000097127 5 7 -0.000200031 0.000328603 0.000355629 6 7 0.000048661 -0.000090252 -0.000148921 7 7 0.000005042 -0.000018187 -0.000027066 8 7 0.000013054 0.000030396 0.000006616 9 7 -0.010073300 0.006878209 -0.009579572 10 6 0.000015681 -0.000042288 -0.000056738 11 6 0.000003489 0.000004089 0.000001305 12 6 -0.000000009 -0.000095537 -0.000210256 13 6 0.000048535 0.000047485 0.000002262 14 6 -0.000013560 -0.000060409 -0.000120917 15 6 -0.000040019 0.000017931 -0.000023983 16 6 0.000054835 0.000013085 0.000016308 17 6 -0.000019265 -0.000003286 -0.000003286 18 6 0.000025927 -0.000009934 0.000003264 19 6 0.009807829 -0.006684013 0.009319224 20 6 -0.000038199 0.000034902 -0.000036476 21 6 0.000031220 -0.000033174 0.000074850 22 6 -0.000191877 0.000082167 0.000066690 23 6 0.000332452 -0.000238087 0.000321159 24 6 0.000044023 0.000034187 -0.000217621 25 6 0.000075991 -0.000033403 0.000023992 26 6 0.000077940 -0.000082277 -0.000020917 27 6 -0.000045389 -0.000074597 -0.000028391 28 6 0.000002405 0.000005879 0.000001818 29 6 0.000000636 0.000004051 0.000001993 30 6 -0.000002085 0.000000521 0.000000731 31 6 0.000046937 0.000071886 0.000026266 32 1 -0.000002500 0.000005882 0.000005662 33 1 0.000006836 -0.000017913 -0.000024553 34 1 0.000019290 0.000030413 0.000013793 35 1 0.000005672 0.000040693 0.000070020 36 1 0.000003024 0.000011068 0.000005631 37 1 0.000002425 -0.000018580 0.000004171 38 1 0.000003653 0.000003188 -0.000007412 39 1 -0.000007548 -0.000000023 -0.000000402 40 1 0.000003952 -0.000010486 0.000003079 41 1 0.000002257 0.000005226 0.000000558 42 1 -0.000005464 -0.000005246 -0.000002191 43 1 -0.000000365 0.000002084 0.000001484 44 1 -0.000059111 -0.000086207 0.000056067 45 1 0.000091177 0.000039525 0.000010009 46 1 -0.000008840 -0.000008020 0.000012744 47 1 -0.000008217 0.000008028 -0.000010891 48 1 0.000013620 0.000000150 0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.010073300 RMS 0.001804961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510558 RMS 0.000962819 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315906 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00001 0.00000 0.00005 0.00005 3.29228 R2 3.23562 -0.00002 0.00000 -0.00007 -0.00007 3.23555 R3 2.56936 0.00000 0.00000 0.00000 0.00000 2.56936 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84155 R7 2.56764 0.00000 0.00000 0.00000 0.00000 2.56764 R8 2.54914 0.00000 0.00000 0.00001 0.00001 2.54914 R9 2.73378 -0.00000 0.00000 -0.00001 -0.00001 2.73378 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56895 0.00000 0.00000 0.00000 0.00000 2.56895 R12 2.50119 -0.00000 0.00000 -0.00001 -0.00001 2.50118 R13 2.47059 -0.00001 0.00000 -0.00004 -0.00004 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04455 -0.00000 0.00000 -0.00000 -0.00000 2.04455 R18 2.92970 0.00000 0.00000 0.00001 0.00001 2.92971 R19 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R20 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95410 0.00001 0.00000 0.00002 0.00002 2.95411 R22 2.87194 -0.00000 0.00000 -0.00001 -0.00001 2.87194 R23 2.88802 -0.00000 0.00000 -0.00001 -0.00001 2.88802 R24 2.83479 0.00000 0.00000 0.00000 0.00000 2.83479 R25 2.06744 0.00000 0.00000 0.00001 0.00001 2.06745 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06561 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63728 -0.00000 0.00000 -0.00000 -0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85581 0.00000 0.00000 0.00002 0.00002 1.85582 A3 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A5 2.24313 -0.00001 0.00000 -0.00003 -0.00003 2.24310 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95379 -0.00001 0.00000 -0.00004 -0.00004 1.95375 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A12 1.93245 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96364 0.00000 0.00000 0.00001 0.00001 1.96365 A16 1.88222 -0.00001 0.00000 -0.00002 -0.00002 1.88220 A17 1.88054 0.00001 0.00000 0.00003 0.00003 1.88057 A18 1.93247 0.00001 0.00000 0.00003 0.00003 1.93250 A19 1.91051 -0.00001 0.00000 -0.00004 -0.00004 1.91047 A20 1.89240 -0.00001 0.00000 -0.00002 -0.00002 1.89239 A21 1.91483 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-0.00395 D121 3.11559 -0.00001 0.00000 -0.00002 -0.00002 3.11556 D122 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D123 -0.02109 -0.00000 0.00000 -0.00001 -0.00001 -0.02110 D124 -3.13881 0.00000 0.00000 0.00001 0.00001 -3.13881 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031843 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.663232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897710 8.118903 6.743279 2 9 0 -1.897865 10.867813 2.930996 3 9 0 2.410068 9.419312 -0.036752 4 8 0 1.156838 8.360352 4.465924 5 7 0 1.099334 11.260705 4.975026 6 7 0 2.324529 11.015551 5.508848 7 7 0 2.376411 12.867585 4.186380 8 7 0 -0.470858 7.313611 6.519744 9 7 0 3.580743 4.003561 12.048743 10 6 0 3.043020 12.009488 5.003300 11 6 0 1.155206 12.357230 4.191335 12 6 0 -0.011441 10.357506 5.182907 13 6 0 0.016001 9.149548 4.211502 14 6 0 -1.284899 8.304330 4.403888 15 6 0 -1.282218 7.076870 3.493419 16 6 0 -1.428007 7.885701 5.837271 17 6 0 -2.150741 7.398294 8.105013 18 6 0 -0.857300 7.032748 7.813363 19 6 0 2.834117 4.513661 11.338387 20 6 0 0.087005 6.389544 8.727870 21 6 0 -0.212013 6.232884 10.091140 22 6 0 0.681743 5.618529 10.949793 23 6 0 1.910053 5.144842 10.459384 24 6 0 2.222119 5.298849 9.099653 25 6 0 1.318310 5.914020 8.249894 26 6 0 0.129066 9.638837 2.777106 27 6 0 1.230972 9.292435 1.993204 28 6 0 1.334496 9.771278 0.696136 29 6 0 0.376992 10.596867 0.126738 30 6 0 -0.723666 10.953613 0.898494 31 6 0 -0.824890 10.474359 2.194408 32 1 0 4.091592 12.119871 5.244041 33 1 0 0.288992 12.743127 3.670449 34 1 0 0.996364 7.912953 5.316655 35 1 0 -2.137723 8.939233 4.145960 36 1 0 -2.700172 7.270755 9.026567 37 1 0 -1.150706 6.604469 10.489652 38 1 0 0.441003 5.504844 12.001261 39 1 0 3.170042 4.933299 8.719363 40 1 0 1.557372 6.027564 7.198150 41 1 0 2.001563 8.652102 2.403159 42 1 0 0.493493 10.951523 -0.890661 43 1 0 -1.500881 11.601583 0.509924 44 1 0 -0.934293 10.928927 5.063011 45 1 0 0.040387 9.997455 6.213007 46 1 0 -0.407973 6.454342 3.698022 47 1 0 -2.180346 6.476094 3.652531 48 1 0 -1.253486 7.376040 2.442477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805174 0.000000 3 F 8.708179 5.428072 0.000000 4 O 4.656608 4.239643 4.792294 0.000000 5 N 5.382750 3.649058 5.497879 2.945257 0.000000 6 N 6.098046 4.949319 5.771393 3.082414 1.358738 7 N 7.543478 4.883085 5.452207 4.677676 2.198852 8 N 2.566723 5.248600 7.464674 2.821921 4.520089 9 N 9.330291 12.659637 13.295113 9.075025 10.433647 10 C 7.311392 5.478157 5.701909 4.142783 2.083120 11 C 6.395464 3.623266 5.299317 4.006299 1.348948 12 C 3.971983 2.981629 5.829988 2.422306 1.446653 13 C 3.995227 2.873154 4.883850 1.410344 2.492702 14 C 2.847506 3.019368 5.883473 2.443168 3.840693 15 C 3.775875 3.881570 5.619797 2.922686 5.037006 16 C 1.742199 4.190488 7.182404 2.964340 4.303669 17 C 1.712179 6.234737 9.548499 5.010848 5.939530 18 C 2.547172 6.295078 8.831517 4.126091 5.455290 19 C 8.183314 11.552105 12.395121 8.052394 9.435277 20 C 3.979674 7.589357 9.560058 4.815891 6.231923 21 C 4.688092 8.694384 10.936308 6.167894 7.291998 22 C 6.062929 9.925244 11.753180 7.055768 8.228389 23 C 6.765283 10.194570 11.344161 6.843128 8.254649 24 C 6.302210 9.275773 10.024343 5.655004 7.336002 25 C 4.990613 7.948240 9.063527 4.508774 6.273735 26 C 5.215563 2.375397 3.628906 2.354347 2.898746 27 C 6.402062 3.626415 2.350976 2.643600 3.575287 28 C 7.563719 4.079846 1.348280 4.029091 4.536804 29 C 7.787335 3.621084 2.355157 4.943551 4.946550 30 C 6.850077 2.348866 3.612348 4.794566 4.476131 31 C 5.526028 1.359648 4.068925 3.681855 3.471716 32 H 8.191813 6.541516 6.165007 4.832414 3.124763 33 H 6.401625 2.974212 5.412028 4.538134 2.134514 34 H 4.152286 4.774843 5.738175 0.974505 3.366713 35 H 2.827823 2.291962 6.197416 3.360300 4.068798 36 H 2.443722 7.123096 10.624246 6.071508 6.838927 37 H 4.402368 8.710203 11.463318 6.685296 7.560048 38 H 6.754752 10.793583 12.810700 8.089972 9.106663 39 H 7.132362 9.716343 9.867696 5.821462 7.638322 40 H 4.942505 7.319513 8.035848 3.614883 5.704195 41 H 6.566873 4.515919 2.590107 2.248039 3.772708 42 H 8.820490 4.508954 2.598094 5.987254 5.904992 43 H 7.275638 2.560782 4.511838 5.763592 5.178267 44 H 3.817662 2.340447 6.282616 3.365549 2.062391 45 H 3.527401 3.909724 6.708884 2.641755 2.061496 46 H 4.271199 4.720892 5.539038 2.582864 5.196522 47 H 3.572975 4.459552 6.583711 3.917759 5.949605 48 H 4.663927 3.584181 4.872696 3.297404 5.200018 6 7 8 9 10 6 N 0.000000 7 N 2.276322 0.000000 8 N 4.747680 6.663194 0.000000 9 N 9.670383 11.909579 7.611947 0.000000 10 C 1.326544 1.359431 6.057904 10.678122 0.000000 11 C 2.214330 1.323567 5.788235 11.722025 2.084239 12 C 2.448676 3.604913 3.356113 10.020783 3.477217 13 C 3.239502 4.404085 2.989260 10.030499 4.238991 14 C 4.647540 5.854554 2.474072 10.030697 5.728733 15 C 5.708221 6.884631 3.142132 10.309568 6.731875 16 C 4.897484 6.482145 1.307360 8.873611 6.139317 17 C 6.312896 8.109496 2.311332 7.741262 7.606503 18 C 5.594420 7.593234 1.379011 6.841830 6.919313 19 C 8.747445 11.006759 6.479345 1.149894 9.816537 20 C 6.063709 8.235990 2.457831 5.378412 7.361673 21 C 7.092626 9.251236 3.740300 4.815297 8.357662 22 C 7.837760 10.058055 4.881304 3.495713 9.043272 23 C 7.690567 9.960362 5.088523 2.572895 8.841710 24 C 6.751671 9.024956 4.238789 3.495820 7.904851 25 C 5.878047 8.123041 2.855416 4.816608 7.118268 26 C 3.765344 4.178688 4.446788 11.385678 4.366584 27 C 4.065065 4.347844 5.225087 11.602046 4.441461 28 C 5.068587 4.780639 6.573723 12.930346 5.145901 29 C 5.738929 5.063055 7.236652 13.995353 5.734462 30 C 5.527268 4.907542 6.701640 13.826034 5.670294 31 C 4.604046 4.465849 5.368817 12.585259 5.020679 32 H 2.100514 2.149318 6.748593 10.603746 1.081501 33 H 3.241549 2.153832 6.178632 12.546372 3.146329 34 H 3.380396 5.265969 1.989818 8.202644 4.590054 35 H 5.106883 5.984229 3.325046 10.932323 6.082894 36 H 7.186478 8.973495 3.354972 7.697922 8.463245 37 H 7.506219 9.560252 4.089652 5.619795 8.769358 38 H 8.721639 10.910001 5.843814 3.480528 9.902139 39 H 6.929364 9.172277 4.874461 3.481072 7.993604 40 H 5.321869 7.518475 2.495570 5.631951 6.542777 41 H 3.916057 4.592459 4.985047 10.823125 4.372345 42 H 6.656614 5.743956 8.311346 15.007780 6.508314 43 H 6.321901 5.491128 7.454232 14.720638 6.403424 44 H 3.290318 3.935434 3.925220 10.823432 4.121917 45 H 2.598011 4.219226 2.749269 9.083870 3.811492 46 H 5.616964 7.008636 2.950324 9.573439 6.668789 47 H 6.659316 7.867668 3.441611 10.478546 7.728297 48 H 5.954063 6.809877 4.152169 11.270480 6.818110 11 12 13 14 15 11 C 0.000000 12 C 2.518566 0.000000 13 C 3.404029 1.550337 0.000000 14 C 4.735535 2.538523 1.563249 0.000000 15 C 5.857501 3.902796 2.548923 1.528273 0.000000 16 C 5.420024 2.923127 2.515073 1.500105 2.483768 17 C 7.130021 4.676777 4.787597 3.907545 4.703663 18 C 6.746804 4.323053 4.268126 3.663916 4.341016 19 C 10.743401 8.951964 8.956881 8.911944 9.222678 20 C 7.571954 5.321765 5.293415 4.923956 5.454051 21 C 8.613048 6.414319 6.567272 6.147097 6.737030 22 C 9.555680 7.496358 7.636483 7.343710 7.847383 23 C 9.585237 7.661933 7.659056 7.540498 7.902405 24 C 8.663177 6.776408 6.602187 6.586525 6.846284 25 C 7.616657 5.560505 5.336034 5.223221 5.544278 26 C 3.231512 2.514778 1.519763 2.535079 3.011395 27 C 3.772332 3.584993 2.533262 3.621789 3.670898 28 C 4.351518 4.720839 3.805624 4.770806 4.683142 29 C 4.497270 5.076713 4.348602 5.129485 5.145667 30 C 4.042661 4.383926 3.844188 4.429613 4.698377 31 C 3.384331 3.099432 2.555560 3.130884 3.665993 32 H 3.128401 4.465932 5.147757 6.646117 7.574588 33 H 1.081927 2.840595 3.644321 4.766339 5.882730 34 H 4.587284 2.647527 1.926562 2.488068 3.035649 35 H 4.746382 2.758230 2.164961 1.094046 2.150836 36 H 8.007224 5.615249 5.838862 4.943727 5.715235 37 H 8.836305 6.598845 6.874141 6.320132 7.013398 38 H 10.414424 8.381109 8.610740 8.278643 8.821799 39 H 8.926217 7.214595 6.931489 7.059297 7.192219 40 H 7.019070 5.027005 4.587229 4.590214 4.784281 41 H 4.200222 3.832439 2.731302 3.863250 3.801742 42 H 5.314185 6.123402 5.432051 6.180822 6.114429 43 H 4.602020 5.059934 4.692024 5.107003 5.424212 44 H 2.676915 1.092041 2.189593 2.728713 4.174088 45 H 3.301290 1.092442 2.173837 2.809977 4.204196 46 H 6.126252 4.194855 2.776248 2.165572 1.092569 47 H 6.782623 4.702293 3.504818 2.169979 1.092192 48 H 5.802806 4.235773 2.808269 2.170217 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.429519 0.000000 18 C 2.226696 1.375381 0.000000 19 C 7.732958 6.604895 5.691938 0.000000 20 C 3.590169 2.532397 1.463471 4.228518 0.000000 21 C 4.722907 3.010241 2.498889 3.713525 1.404443 22 C 5.977374 4.391277 3.769067 2.450399 2.425927 23 C 6.326048 5.206838 4.268941 1.423001 2.805518 24 C 5.537000 4.951655 3.760821 2.450100 2.426222 25 C 4.153376 3.776027 2.485033 3.714495 1.403815 26 C 3.855201 6.213223 5.755736 10.338292 6.780211 27 C 4.881180 7.237262 6.583412 10.617872 7.422342 28 C 6.133359 8.524634 7.934635 11.964485 8.803471 29 C 6.574087 8.959529 8.562162 12.990148 9.579412 30 C 5.856594 8.161541 7.950249 12.771930 9.098739 31 C 4.509473 6.793769 6.589263 11.512194 7.759084 32 H 6.981840 8.333377 7.547964 9.827346 7.810918 33 H 5.589078 7.361039 7.147457 11.532522 8.123197 34 H 2.479790 4.236046 3.231777 7.154983 3.845009 35 H 2.115220 4.248383 4.327125 9.799790 5.695983 36 H 3.488291 1.080464 2.219164 6.601094 2.938386 37 H 4.833540 2.704947 2.726176 4.579372 2.163793 38 H 6.867056 5.048073 4.643121 2.673732 3.409267 39 H 6.177798 5.896131 4.631199 2.673618 3.409669 40 H 3.770564 4.056033 2.686917 4.589504 2.152453 41 H 4.913497 7.164133 6.329748 9.882214 6.984746 42 H 7.639142 10.026942 9.640616 14.016926 10.653311 43 H 6.495669 8.704902 8.638788 13.648680 9.860090 44 H 3.178750 4.816522 4.769756 9.733288 5.922858 45 H 2.599397 3.890548 3.486613 8.009148 4.398151 46 H 2.768690 4.832169 4.180010 8.523649 5.054560 47 H 2.706676 4.547078 4.401458 9.384475 5.559445 48 H 3.437272 5.733225 5.396409 10.199948 6.502019 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413007 1.404858 0.000000 24 C 2.789349 2.428574 1.403557 0.000000 25 C 2.415315 2.789622 2.413222 1.384701 0.000000 26 C 8.075391 9.124755 9.076635 7.949275 6.726067 27 C 8.776082 9.696377 9.451978 8.211743 7.111082 28 C 10.157658 11.081917 10.819251 9.560836 8.481625 29 C 10.894061 11.917015 11.782972 10.582377 9.423417 30 C 10.346585 11.465903 11.492995 10.388120 9.143864 31 C 8.984659 10.124515 10.207521 9.151644 7.877747 32 H 8.756255 9.297857 8.978304 8.055248 7.432284 33 H 9.157485 10.193282 10.317529 9.414378 8.286587 34 H 5.203701 6.090617 5.911423 4.758896 3.564165 35 H 6.810128 8.078899 8.404833 7.536557 6.159411 36 H 2.898522 4.226819 5.275097 5.303085 4.311862 37 H 1.085372 2.131121 3.391117 3.874622 3.404303 38 H 2.145935 1.084650 2.159883 3.410885 3.874255 39 H 3.874144 3.411157 2.158703 1.084806 2.147353 40 H 3.397392 3.874128 3.396945 2.142109 1.084532 41 H 8.358085 9.164576 8.787037 7.492396 6.492168 42 H 11.973439 12.987403 12.827615 11.608069 10.469313 43 H 11.058201 12.229131 12.341626 11.285771 10.010162 44 H 6.917845 8.091113 8.406354 7.612831 6.354505 45 H 5.410694 6.482552 6.713808 5.930395 4.738823 46 H 6.399953 7.380668 7.266640 6.118021 4.898116 47 H 6.737148 7.885239 8.052133 7.102024 5.804503 48 H 7.803429 8.899909 8.902641 7.791826 6.517494 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408534 1.386504 0.000000 29 C 2.829088 2.431978 1.386588 0.000000 30 C 2.446420 2.788998 2.382205 1.390799 0.000000 31 C 1.395588 2.379915 2.720678 2.394741 1.385397 32 H 5.286106 5.171604 5.813855 6.504197 6.590194 33 H 3.234232 3.950665 4.332610 4.143919 3.451315 34 H 3.190641 3.606014 4.991683 5.875564 5.632430 35 H 2.738894 4.013380 4.964866 5.022518 4.074718 36 H 7.257283 8.307182 9.587869 9.986937 9.139781 37 H 8.386214 9.224272 10.588573 11.209955 10.539817 38 H 10.112974 10.729916 12.116379 12.920414 12.422439 39 H 8.167009 8.246410 9.547116 10.663504 10.609955 40 H 5.884469 6.152835 7.506080 8.501570 8.315934 41 H 2.149355 1.082544 2.147431 3.406381 3.871414 42 H 3.912604 3.407804 2.148998 1.083723 2.163922 43 H 3.413094 3.872377 3.379949 2.163953 1.083935 44 H 2.832036 4.097583 5.055408 5.118253 4.169913 45 H 3.455704 4.440865 5.671132 6.124971 5.453629 46 H 3.358199 3.694227 4.800998 5.525464 5.308527 47 H 4.012817 4.724641 5.652666 5.995996 5.454798 48 H 2.672766 3.169692 3.935038 4.288920 3.932381 31 32 33 34 35 31 C 0.000000 32 H 6.014962 0.000000 33 H 2.926899 4.162260 0.000000 34 H 4.430146 5.223397 5.151791 0.000000 35 H 2.808683 7.080015 4.537033 3.499469 0.000000 36 H 7.775484 9.162396 8.220095 5.276385 5.188496 37 H 9.159328 9.242175 9.287486 5.751690 6.831380 38 H 11.066749 10.136341 11.037132 7.126806 8.952687 39 H 9.446579 8.035791 9.735779 5.018130 8.070681 40 H 7.105391 6.881644 7.691050 2.722029 5.607798 41 H 3.369426 4.946135 4.612527 3.169421 4.500388 42 H 3.388727 7.207352 4.904630 6.929399 6.028281 43 H 2.136606 7.345491 3.807320 6.553388 4.551311 44 H 2.906455 5.168234 2.593642 3.589968 2.499621 45 H 4.138270 4.675020 3.750349 2.462212 3.183816 46 H 4.312216 7.398276 6.327348 2.592235 3.060615 47 H 4.466488 8.586171 6.735998 3.863335 2.512438 48 H 3.137645 7.676103 5.717760 3.689309 2.475339 36 37 38 39 40 36 H 0.000000 37 H 2.232801 0.000000 38 H 4.672711 2.455132 0.000000 39 H 6.325938 4.959395 4.306411 0.000000 40 H 4.797428 4.301220 4.958770 2.472289 0.000000 41 H 8.239173 8.917454 10.220770 7.422215 5.484291 42 H 11.049840 12.292755 13.995382 11.650558 9.529222 43 H 9.629516 11.166412 13.152641 11.561938 9.227944 44 H 5.675414 6.942349 8.913553 8.134004 5.898353 45 H 4.781389 5.587554 7.338115 6.459275 4.362543 46 H 5.857824 6.833772 8.400363 6.350562 4.036783 47 H 5.457285 6.915408 8.804322 7.528589 5.171375 48 H 6.741975 8.084734 9.886507 8.058156 5.686451 41 42 43 44 45 41 H 0.000000 42 H 4.290788 0.000000 43 H 4.954886 2.522250 0.000000 44 H 4.569244 6.122524 4.637250 0.000000 45 H 4.491228 7.181759 6.121592 1.772042 0.000000 46 H 3.508944 6.487934 6.152439 4.707665 4.368046 47 H 4.876916 6.915163 6.050479 4.834234 4.887502 48 H 3.496459 5.190937 4.653083 4.426295 4.771040 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772233 1.770086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396599 0.0703946 0.0647196 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1302113946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000573 0.000193 -0.000264 Rot= 1.000000 0.000002 0.000015 0.000017 Ang= 0.00 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 910 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 936 665. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901284 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015651 -0.000013390 -0.000069255 2 9 0.000000165 0.000005090 0.000002591 3 9 0.000001522 0.000001810 -0.000001361 4 8 -0.000049235 -0.000043595 0.000084846 5 7 -0.000195796 0.000325030 0.000347124 6 7 0.000046019 -0.000088260 -0.000148565 7 7 0.000008988 -0.000016093 -0.000026422 8 7 0.000001280 0.000037008 0.000030647 9 7 0.030605349 -0.020913040 0.029096026 10 6 0.000015642 -0.000038250 -0.000055429 11 6 0.000004365 -0.000003204 -0.000002486 12 6 -0.000002008 -0.000097052 -0.000204251 13 6 0.000037345 0.000035130 0.000001755 14 6 -0.000011969 -0.000059830 -0.000114437 15 6 -0.000037961 0.000026103 -0.000026876 16 6 -0.000015428 0.000046633 -0.000007955 17 6 0.000048147 -0.000032284 -0.000002675 18 6 -0.000075275 0.000027222 -0.000008555 19 6 -0.029766696 0.020352249 -0.028305818 20 6 0.000136966 -0.000075894 0.000115875 21 6 -0.000089394 0.000095333 -0.000229110 22 6 0.000597644 -0.000234561 -0.000199216 23 6 -0.001017567 0.000690499 -0.000984585 24 6 -0.000119141 -0.000084678 0.000663525 25 6 -0.000217827 0.000121654 -0.000069478 26 6 0.000084313 -0.000073733 -0.000014472 27 6 -0.000045670 -0.000071981 -0.000029772 28 6 -0.000001001 0.000006103 0.000002619 29 6 0.000002009 0.000003447 0.000001002 30 6 -0.000003443 0.000000733 0.000000966 31 6 0.000046666 0.000069697 0.000025551 32 1 -0.000002213 0.000006175 0.000005653 33 1 0.000005452 -0.000014393 -0.000019145 34 1 0.000006109 0.000020908 0.000027276 35 1 0.000005943 0.000039700 0.000065091 36 1 0.000009865 0.000007908 0.000001686 37 1 -0.000025607 0.000001838 -0.000020298 38 1 0.000001531 -0.000003499 0.000024255 39 1 0.000022016 -0.000011514 -0.000005657 40 1 -0.000020934 0.000005530 -0.000015999 41 1 0.000002199 0.000005058 0.000001785 42 1 -0.000005213 -0.000004965 -0.000002311 43 1 -0.000000492 0.000002224 0.000001169 44 1 -0.000059188 -0.000086586 0.000054777 45 1 0.000090607 0.000037323 0.000008895 46 1 -0.000008032 -0.000008582 0.000012593 47 1 -0.000008824 0.000008137 -0.000008966 48 1 0.000014418 -0.000003159 -0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.030605349 RMS 0.005481124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122511 RMS 0.002924095 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315111 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 -0.00004 0.00000 -0.00004 -0.00004 3.29224 R2 3.23555 0.00007 0.00000 0.00007 0.00007 3.23562 R3 2.56936 0.00000 0.00000 0.00000 0.00000 2.56936 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84155 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56764 0.00000 0.00000 0.00000 0.00000 2.56764 R8 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R9 2.73378 0.00000 0.00000 0.00000 0.00000 2.73378 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56895 -0.00000 0.00000 -0.00000 -0.00000 2.56895 R12 2.50118 0.00000 0.00000 0.00000 0.00000 2.50118 R13 2.47055 0.00004 0.00000 0.00004 0.00004 2.47059 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04455 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R18 2.92971 -0.00000 0.00000 -0.00000 -0.00000 2.92971 R19 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95411 -0.00001 0.00000 -0.00001 -0.00001 2.95410 R22 2.87194 0.00000 0.00000 0.00000 0.00000 2.87194 R23 2.88802 -0.00000 0.00000 -0.00000 -0.00000 2.88802 R24 2.83479 0.00000 0.00000 0.00000 0.00000 2.83479 R25 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61432 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63728 0.00000 0.00000 0.00000 0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85582 -0.00001 0.00000 -0.00001 -0.00001 1.85581 A3 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A4 2.12146 0.00000 0.00000 0.00000 0.00000 2.12147 A5 2.24310 -0.00001 0.00000 -0.00001 -0.00001 2.24309 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95375 0.00004 0.00000 0.00004 0.00004 1.95379 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96365 0.00001 0.00000 0.00001 0.00001 1.96366 A16 1.88220 -0.00001 0.00000 -0.00001 -0.00001 1.88220 A17 1.88057 0.00001 0.00000 0.00001 0.00001 1.88058 A18 1.93250 0.00001 0.00000 0.00001 0.00001 1.93251 A19 1.91047 -0.00001 0.00000 -0.00002 -0.00002 1.91046 A20 1.89239 -0.00000 0.00000 -0.00000 -0.00000 1.89238 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86528 -0.00000 0.00000 -0.00000 -0.00000 1.86527 A24 1.90650 -0.00001 0.00000 -0.00001 -0.00001 1.90649 A25 1.91968 0.00002 0.00000 0.00002 0.00002 1.91970 A26 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A27 1.93851 0.00001 0.00000 0.00001 0.00001 1.93851 A28 1.92609 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A29 1.88169 -0.00000 0.00000 -0.00000 -0.00000 1.88169 A30 1.92334 0.00001 0.00000 0.00001 0.00001 1.92335 A31 1.90394 -0.00000 0.00000 -0.00000 -0.00000 1.90394 A32 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A33 1.92567 -0.00000 0.00000 -0.00000 -0.00000 1.92567 A34 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89122 -0.00000 0.00000 -0.00000 -0.00000 1.89121 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98746 -0.00001 0.00000 -0.00002 -0.00002 1.98745 A40 2.14127 0.00002 0.00000 0.00002 0.00002 2.14129 A41 2.15445 -0.00000 0.00000 -0.00000 -0.00000 2.15445 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10154 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20323 0.00004 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09711 -0.00002 0.00000 -0.00002 -0.00002 2.09709 A53 2.07479 0.00004 0.00000 0.00004 0.00004 2.07483 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09636 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08065 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10463 A67 2.13645 0.00001 0.00000 0.00001 0.00001 2.13646 A68 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A81 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A82 2.05365 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14168 0.00002 0.00000 0.00002 0.00002 3.14169 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13937 -0.00002 0.00000 -0.00002 -0.00002 3.13935 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12026 -0.00000 0.00000 -0.00000 -0.00000 -3.12027 D5 1.24747 -0.00003 0.00000 -0.00003 -0.00003 1.24744 D6 -0.85444 -0.00001 0.00000 -0.00002 -0.00002 -0.85446 D7 -2.95497 -0.00001 0.00000 -0.00001 -0.00001 -2.95499 D8 0.00686 0.00001 0.00000 0.00001 0.00001 0.00687 D9 3.06596 -0.00010 0.00000 -0.00011 -0.00011 3.06585 D10 -0.00858 -0.00001 0.00000 -0.00001 -0.00001 -0.00859 D11 -3.13161 -0.00005 0.00000 -0.00006 -0.00006 -3.13166 D12 -3.06030 0.00011 0.00000 0.00011 0.00011 -3.06019 D13 0.09986 0.00007 0.00000 0.00007 0.00007 0.09993 D14 -1.42973 0.00012 0.00000 0.00013 0.00013 -1.42960 D15 2.71722 0.00011 0.00000 0.00012 0.00012 2.71734 D16 0.67779 0.00012 0.00000 0.00012 0.00012 0.67791 D17 1.61257 -0.00001 0.00000 -0.00001 -0.00001 1.61256 D18 -0.52367 -0.00002 0.00000 -0.00002 -0.00002 -0.52369 D19 -2.56310 -0.00002 0.00000 -0.00002 -0.00002 -2.56312 D20 -0.00325 -0.00001 0.00000 -0.00001 -0.00001 -0.00326 D21 3.12943 -0.00001 0.00000 -0.00001 -0.00001 3.12941 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13411 0.00001 0.00000 0.00001 0.00001 -3.13410 D24 0.00602 0.00001 0.00000 0.00001 0.00001 0.00603 D25 3.12804 0.00005 0.00000 0.00005 0.00005 3.12809 D26 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D27 3.13920 0.00002 0.00000 0.00002 0.00002 3.13922 D28 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D29 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D30 1.12507 0.00010 0.00000 0.00010 0.00010 1.12517 D31 -3.04401 0.00008 0.00000 0.00009 0.00009 -3.04392 D32 -0.92192 0.00009 0.00000 0.00009 0.00009 -0.92183 D33 -3.05051 0.00010 0.00000 0.00010 0.00010 -3.05041 D34 -0.93640 0.00009 0.00000 0.00009 0.00009 -0.93631 D35 1.18569 0.00009 0.00000 0.00009 0.00009 1.18578 D36 -0.96519 0.00009 0.00000 0.00009 0.00009 -0.96509 D37 1.14892 0.00008 0.00000 0.00008 0.00008 1.14900 D38 -3.01218 0.00008 0.00000 0.00008 0.00008 -3.01209 D39 -1.00539 -0.00003 0.00000 -0.00003 -0.00003 -1.00542 D40 1.13300 -0.00002 0.00000 -0.00002 -0.00002 1.13298 D41 -3.09041 -0.00003 0.00000 -0.00003 -0.00003 -3.09045 D42 -3.11229 -0.00002 0.00000 -0.00002 -0.00002 -3.11231 D43 -0.97390 -0.00001 0.00000 -0.00001 -0.00001 -0.97391 D44 1.08587 -0.00002 0.00000 -0.00003 -0.00003 1.08585 D45 1.05547 -0.00004 0.00000 -0.00004 -0.00004 1.05543 D46 -3.08933 -0.00003 0.00000 -0.00003 -0.00003 -3.08936 D47 -1.02956 -0.00004 0.00000 -0.00004 -0.00004 -1.02960 D48 -0.01049 0.00005 0.00000 0.00005 0.00005 -0.01044 D49 -3.11970 0.00006 0.00000 0.00007 0.00007 -3.11964 D50 2.06710 0.00006 0.00000 0.00007 0.00007 2.06717 D51 -1.04211 0.00007 0.00000 0.00008 0.00008 -1.04203 D52 -2.10847 0.00006 0.00000 0.00006 0.00006 -2.10841 D53 1.06550 0.00007 0.00000 0.00007 0.00007 1.06558 D54 1.01768 0.00001 0.00000 0.00001 0.00001 1.01769 D55 3.11417 0.00001 0.00000 0.00001 0.00001 3.11417 D56 -1.07535 0.00001 0.00000 0.00001 0.00001 -1.07534 D57 -1.12230 0.00001 0.00000 0.00002 0.00002 -1.12229 D58 0.97418 0.00001 0.00000 0.00001 0.00001 0.97420 D59 3.06785 0.00001 0.00000 0.00001 0.00001 3.06787 D60 3.08936 0.00001 0.00000 0.00001 0.00001 3.08937 D61 -1.09734 0.00001 0.00000 0.00001 0.00001 -1.09733 D62 0.99633 0.00001 0.00000 0.00001 0.00001 0.99634 D63 2.26657 0.00003 0.00000 0.00004 0.00004 2.26661 D64 -0.87726 0.00002 0.00000 0.00002 0.00002 -0.87724 D65 -1.86935 0.00004 0.00000 0.00004 0.00004 -1.86931 D66 1.27000 0.00002 0.00000 0.00002 0.00002 1.27003 D67 0.21129 0.00004 0.00000 0.00005 0.00005 0.21134 D68 -2.93254 0.00003 0.00000 0.00003 0.00003 -2.93251 D69 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00831 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.11489 0.00001 0.00000 0.00001 0.00001 3.11489 D72 -0.01769 0.00001 0.00000 0.00001 0.00001 -0.01768 D73 3.00746 0.00001 0.00000 0.00001 0.00001 3.00747 D74 -0.13486 0.00000 0.00000 0.00000 0.00000 -0.13485 D75 -0.14361 0.00001 0.00000 0.00001 0.00001 -0.14360 D76 2.99726 0.00000 0.00000 0.00000 0.00000 2.99726 D77 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D78 -0.01633 0.00001 0.00000 0.00001 0.00001 -0.01633 D79 -0.00459 0.00000 0.00000 0.00001 0.00001 -0.00458 D80 3.12598 0.00001 0.00000 0.00001 0.00001 3.12599 D81 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13778 D82 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D83 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D84 3.13843 -0.00001 0.00000 -0.00001 -0.00001 3.13842 D85 0.00295 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-0.00000 -0.00000 -0.00542 D104 3.13410 -0.00001 0.00000 -0.00001 -0.00001 3.13409 D105 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D106 3.11629 -0.00001 0.00000 -0.00001 -0.00001 3.11628 D107 -3.11140 0.00001 0.00000 0.00001 0.00001 -3.11139 D108 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D109 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D110 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D111 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13823 D113 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D114 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D115 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D116 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D117 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D118 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D121 3.11556 -0.00001 0.00000 -0.00001 -0.00001 3.11556 D122 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D123 -0.02110 -0.00000 0.00000 -0.00000 -0.00000 -0.02110 D124 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13880 Item Value Threshold Converged? Maximum Force 0.047123 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031586 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.706069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898292 8.119382 6.742651 2 9 0 -1.897796 10.868359 2.930405 3 9 0 2.410240 9.419198 -0.036875 4 8 0 1.156448 8.360559 4.465710 5 7 0 1.099024 11.261003 4.974699 6 7 0 2.324231 11.015772 5.508459 7 7 0 2.376171 12.867794 4.185977 8 7 0 -0.471472 7.313979 6.519349 9 7 0 3.597457 3.991525 12.065338 10 6 0 3.042762 12.009661 5.002871 11 6 0 1.154933 12.357514 4.190992 12 6 0 -0.011769 10.357811 5.182531 13 6 0 0.015704 9.149842 4.211140 14 6 0 -1.285277 8.304728 4.403397 15 6 0 -1.282615 7.077270 3.492927 16 6 0 -1.428543 7.886125 5.836774 17 6 0 -2.151442 7.398712 8.104464 18 6 0 -0.858003 7.033106 7.812947 19 6 0 2.833680 4.513428 11.338655 20 6 0 0.086261 6.389819 8.727550 21 6 0 -0.212747 6.233108 10.090713 22 6 0 0.681101 5.618626 10.949400 23 6 0 1.909207 5.144984 10.459187 24 6 0 2.221255 5.299005 9.099734 25 6 0 1.317511 5.914267 8.249761 26 6 0 0.128974 9.639085 2.776744 27 6 0 1.230911 9.292517 1.992960 28 6 0 1.334638 9.771324 0.695895 29 6 0 0.377309 10.597037 0.126384 30 6 0 -0.723378 10.953952 0.898020 31 6 0 -0.824803 10.474734 2.193933 32 1 0 4.091351 12.119982 5.243567 33 1 0 0.288730 12.743436 3.670106 34 1 0 0.995835 7.913204 5.316446 35 1 0 -2.138026 8.939703 4.145392 36 1 0 -2.700955 7.271195 9.025970 37 1 0 -1.151451 6.604696 10.489224 38 1 0 0.440319 5.504907 12.000869 39 1 0 3.169207 4.933415 8.719517 40 1 0 1.556691 6.027800 7.198036 41 1 0 2.001373 8.652087 2.403007 42 1 0 0.493965 10.951659 -0.891010 43 1 0 -1.500460 11.602028 0.509360 44 1 0 -0.934606 10.929245 5.062593 45 1 0 0.040000 9.997755 6.212632 46 1 0 -0.408445 6.454665 3.697618 47 1 0 -2.180812 6.476574 3.651953 48 1 0 -1.253753 7.376432 2.441985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805319 0.000000 3 F 8.708158 5.428074 0.000000 4 O 4.656559 4.239649 4.792283 0.000000 5 N 5.382747 3.648868 5.497946 2.945325 0.000000 6 N 6.098118 4.949101 5.771237 3.082401 1.358738 7 N 7.543471 4.882724 5.452198 4.677728 2.198856 8 N 2.566708 5.248670 7.464602 2.821859 4.520110 9 N 9.357614 12.686042 13.316632 9.099524 10.457754 10 C 7.311444 5.477846 5.701721 4.142784 2.083123 11 C 6.395417 3.622957 5.299468 4.006385 1.348948 12 C 3.971971 2.981582 5.830036 2.422308 1.446654 13 C 3.995218 2.873164 4.883850 1.410343 2.492710 14 C 2.847504 3.019452 5.883444 2.443158 3.840682 15 C 3.775860 3.881654 5.619725 2.922698 5.037010 16 C 1.742178 4.190573 7.182362 2.964301 4.303669 17 C 1.712216 6.234876 9.548441 5.010771 5.939549 18 C 2.547216 6.295201 8.831452 4.126032 5.455338 19 C 8.184232 11.552952 12.395506 8.053006 9.436033 20 C 3.979795 7.589513 9.559977 4.815849 6.232015 21 C 4.688251 8.694536 10.936146 6.167772 7.292055 22 C 6.063214 9.925457 11.752979 7.055664 8.228495 23 C 6.765481 10.194747 11.344041 6.843124 8.254798 24 C 6.302390 9.276039 10.024437 5.655184 7.336261 25 C 4.990682 7.948382 9.063494 4.508806 6.273862 26 C 5.215578 2.375399 3.628909 2.354344 2.898728 27 C 6.402041 3.626416 2.350977 2.643592 3.575347 28 C 7.563721 4.079847 1.348282 4.029083 4.536830 29 C 7.787383 3.621084 2.355157 4.943545 4.946502 30 C 6.850164 2.348865 3.612349 4.794563 4.476019 31 C 5.526109 1.359649 4.068927 3.681855 3.471597 32 H 8.191896 6.541190 6.164693 4.832389 3.124766 33 H 6.401524 2.973881 5.412308 4.538229 2.134513 34 H 4.152204 4.774855 5.738171 0.974513 3.366778 35 H 2.827841 2.292078 6.197419 3.360293 4.068744 36 H 2.443749 7.123242 10.624189 6.071428 6.838947 37 H 4.402560 8.710431 11.463239 6.685221 7.560147 38 H 6.755047 10.793828 12.810525 8.089884 9.106788 39 H 7.132526 9.716579 9.867761 5.821632 7.638566 40 H 4.942567 7.319643 8.035799 3.614909 5.704305 41 H 6.566811 4.515920 2.590107 2.248028 3.772835 42 H 8.820543 4.508955 2.598094 5.987247 5.904942 43 H 7.275759 2.560781 4.511839 5.763590 5.178114 44 H 3.817589 2.340442 6.282739 3.365549 2.062387 45 H 3.527430 3.909734 6.708883 2.641705 2.061505 46 H 4.271165 4.720962 5.538942 2.582884 5.196564 47 H 3.572956 4.459654 6.583635 3.917768 5.949601 48 H 4.663927 3.584257 4.872626 3.297428 5.200008 6 7 8 9 10 6 N 0.000000 7 N 2.276322 0.000000 8 N 4.747749 6.663224 0.000000 9 N 9.692977 11.931639 7.638905 0.000000 10 C 1.326545 1.359431 6.057968 10.699375 0.000000 11 C 2.214328 1.323568 5.788237 11.745681 2.084238 12 C 2.448680 3.604912 3.356088 10.046350 3.477218 13 C 3.239448 4.404044 2.989241 10.056123 4.238924 14 C 4.647523 5.854489 2.474088 10.057343 5.728684 15 C 5.708196 6.884562 3.142167 10.335529 6.731812 16 C 4.897529 6.482129 1.307381 8.900764 6.139341 17 C 6.313003 8.109542 2.311292 7.768352 7.606608 18 C 5.594542 7.593311 1.379018 6.869146 6.919435 19 C 8.748211 11.007522 6.480187 1.176353 9.817300 20 C 6.063868 8.236123 2.457904 5.405658 7.361844 21 C 7.092756 9.251349 3.740303 4.841642 8.357813 22 C 7.837914 10.058210 4.881393 3.521067 9.043449 23 C 7.690780 9.960573 5.088664 2.600072 8.841952 24 C 6.751984 9.025274 4.239019 3.521114 7.905192 25 C 5.878228 8.123216 2.855517 4.842904 7.118469 26 C 3.765194 4.178564 4.446768 11.410665 4.366398 27 C 4.064934 4.347822 5.225028 11.625569 4.441311 28 C 5.068403 4.780543 6.573674 12.953403 5.145666 29 C 5.738691 5.062814 7.236636 14.019300 5.734132 30 C 5.527014 4.907204 6.701656 13.851137 5.669932 31 C 4.603826 4.465558 5.368840 12.610829 5.020377 32 H 2.100515 2.149317 6.748677 10.623196 1.081502 33 H 3.241547 2.153832 6.178600 12.570741 3.146327 34 H 3.380448 5.266047 1.989733 8.227730 4.590119 35 H 5.106833 5.984106 3.325064 10.959278 6.082802 36 H 7.186601 8.973553 3.354932 7.724246 8.463372 37 H 7.506396 9.560410 4.089666 5.644902 8.769558 38 H 8.721820 10.910186 5.843900 3.501714 9.902349 39 H 6.929643 9.172583 4.874666 3.502152 7.993917 40 H 5.321997 7.518615 2.495660 5.657011 6.542921 41 H 3.916002 4.592564 4.984955 10.845689 4.372309 42 H 6.656364 5.743698 8.311330 15.031370 6.507962 43 H 6.321625 5.490714 7.454270 14.746156 6.403020 44 H 3.290334 3.935438 3.925147 10.849424 4.121932 45 H 2.598063 4.219260 2.749242 9.109581 3.811544 46 H 5.616970 7.008624 2.950349 9.598596 6.668770 47 H 6.659305 7.867590 3.441665 10.504709 7.728244 48 H 5.953991 6.809765 4.152199 11.296050 6.817989 11 12 13 14 15 11 C 0.000000 12 C 2.518562 0.000000 13 C 3.404029 1.550337 0.000000 14 C 4.735485 2.538508 1.563245 0.000000 15 C 5.857467 3.902789 2.548925 1.528272 0.000000 16 C 5.419988 2.923100 2.515058 1.500107 2.483780 17 C 7.130014 4.676768 4.787583 3.907557 4.703665 18 C 6.746836 4.323062 4.268131 3.663961 4.341062 19 C 10.744160 8.952723 8.957611 8.912775 9.223482 20 C 7.572041 5.321817 5.293455 4.924052 5.454145 21 C 8.613107 6.414345 6.567260 6.147153 6.737063 22 C 9.555795 7.496447 7.636517 7.343837 7.847472 23 C 9.585395 7.662037 7.659134 7.540643 7.902547 24 C 8.663449 6.776606 6.602404 6.586783 6.846577 25 C 7.616789 5.560572 5.336113 5.223344 5.544430 26 C 3.231493 2.514793 1.519763 2.535077 3.011378 27 C 3.772443 3.585034 2.533260 3.621759 3.670835 28 C 4.351595 4.720877 3.805624 4.770790 4.683090 29 C 4.497223 5.076734 4.348605 5.129495 5.145651 30 C 4.042487 4.383925 3.844193 4.429649 4.698399 31 C 3.384148 3.099421 2.555566 3.130926 3.666025 32 H 3.128400 4.465934 5.147673 6.646066 7.574510 33 H 1.081926 2.840587 3.644335 4.766272 5.882683 34 H 4.587358 2.647509 1.926559 2.488056 3.035678 35 H 4.746272 2.758198 2.164956 1.094048 2.150836 36 H 8.007217 5.615242 5.838847 4.943734 5.715231 37 H 8.836406 6.598920 6.874181 6.320230 7.013466 38 H 10.414561 8.381217 8.610791 8.278784 8.821900 39 H 8.926483 7.214774 6.931688 7.059538 7.192502 40 H 7.019189 5.027059 4.587301 4.590337 4.784442 41 H 4.200422 3.832491 2.731298 3.863197 3.801651 42 H 5.314137 6.123424 5.432054 6.180833 6.114412 43 H 4.601770 5.059921 4.692030 5.107055 5.424256 44 H 2.676904 1.092040 2.189598 2.728663 4.174048 45 H 3.301298 1.092442 2.173826 2.809987 4.204205 46 H 6.126271 4.194862 2.776254 2.165570 1.092570 47 H 6.782568 4.702279 3.504817 2.169977 1.092192 48 H 5.802755 4.235768 2.808275 2.170222 1.093073 16 17 18 19 20 16 C 0.000000 17 C 2.429521 0.000000 18 C 2.226750 1.375368 0.000000 19 C 7.733843 6.605778 5.692795 0.000000 20 C 3.590286 2.532473 1.463541 4.229305 0.000000 21 C 4.722989 3.010375 2.498914 3.714213 1.404343 22 C 5.977549 4.391545 3.769208 2.450833 2.425941 23 C 6.326226 5.207003 4.269080 1.423719 2.805586 24 C 5.537248 4.951748 3.760951 2.450503 2.426230 25 C 4.153498 3.776020 2.485049 3.715156 1.403713 26 C 3.855193 6.213225 5.755744 10.338961 6.780239 27 C 4.881141 7.237216 6.583369 10.618407 7.422303 28 C 6.133334 8.524608 7.934604 11.964988 8.803437 29 C 6.574093 8.959556 8.562176 12.990731 9.579429 30 C 5.856629 8.161613 7.950306 12.772622 9.098811 31 C 4.509511 6.793840 6.589326 11.512932 7.759170 32 H 6.981882 8.333522 7.548121 9.828097 7.811124 33 H 5.589002 7.360981 7.147446 11.533275 8.123249 34 H 2.479735 4.235930 3.231687 7.155638 3.844952 35 H 2.115222 4.248421 4.327185 9.800653 5.696098 36 H 3.488286 1.080462 2.219140 6.601967 2.938444 37 H 4.833646 2.705092 2.726189 4.579979 2.163701 38 H 6.867235 5.048336 4.643245 2.673899 3.409259 39 H 6.178026 5.896210 4.631306 2.673733 3.409653 40 H 3.770680 4.056016 2.686913 4.590071 2.152356 41 H 4.913429 7.164038 6.329659 9.882663 6.984652 42 H 7.639150 10.026972 9.640630 14.017481 10.653324 43 H 6.495725 8.705012 8.638875 13.649419 9.860195 44 H 3.178665 4.816465 4.769719 9.734046 5.922877 45 H 2.599397 3.890561 3.486625 8.009906 4.398199 46 H 2.768694 4.832138 4.180027 8.524390 5.054617 47 H 2.706693 4.547094 4.401526 9.385333 5.559572 48 H 3.437285 5.733238 5.396454 10.200717 6.502105 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412981 1.404596 0.000000 24 C 2.789078 2.428065 1.403286 0.000000 25 C 2.415048 2.789350 2.413186 1.384830 0.000000 26 C 8.075370 9.124760 9.076679 7.949474 6.726128 27 C 8.775975 9.696267 9.451937 8.211891 7.111092 28 C 10.157558 11.081804 10.819197 9.560974 8.481631 29 C 10.894031 11.916986 11.782972 10.582546 9.423458 30 C 10.346628 11.465971 11.493064 10.388330 9.143946 31 C 8.984717 10.124610 10.207618 9.151870 7.877843 32 H 8.756448 9.298063 8.978588 8.055620 7.432515 33 H 9.157513 10.193380 10.317656 9.414619 8.286686 34 H 5.203559 6.090511 5.911436 4.759092 3.564205 35 H 6.810227 8.079081 8.404998 7.536810 6.159533 36 H 2.898703 4.227158 5.275270 5.303124 4.311824 37 H 1.085382 2.131277 3.391060 3.874359 3.404066 38 H 2.146035 1.084663 2.159620 3.410383 3.873997 39 H 3.873886 3.410655 2.158428 1.084820 2.147445 40 H 3.397153 3.873864 3.396872 2.142251 1.084538 41 H 8.357908 9.164379 8.786940 7.492507 6.492138 42 H 11.973405 12.987362 12.827602 11.608229 10.469347 43 H 11.058292 12.229257 12.341730 11.285999 10.010264 44 H 6.917860 8.091210 8.406437 7.612987 6.354532 45 H 5.410726 6.482650 6.713907 5.930555 4.738861 46 H 6.399926 7.380679 7.266746 6.118310 4.898261 47 H 6.737225 7.885389 8.052319 7.102336 5.804679 48 H 7.803456 8.899980 8.902764 7.792111 6.517636 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408536 1.386504 0.000000 29 C 2.829090 2.431978 1.386587 0.000000 30 C 2.446422 2.788998 2.382204 1.390800 0.000000 31 C 1.395589 2.379914 2.720678 2.394742 1.385398 32 H 5.285878 5.171376 5.813517 6.503771 6.589767 33 H 3.234287 3.950869 4.332817 4.144013 3.451243 34 H 3.190643 3.606012 4.991682 5.875566 5.632435 35 H 2.738909 4.013375 4.964879 5.022559 4.074783 36 H 7.257287 8.307138 9.587847 9.986970 9.139862 37 H 8.386260 9.224237 10.588554 11.210012 10.539946 38 H 10.113004 10.729831 12.116293 12.920417 12.422542 39 H 8.167185 8.246535 9.547226 10.663642 10.610132 40 H 5.884520 6.152831 7.506072 8.501596 8.316002 41 H 2.149355 1.082544 2.147430 3.406381 3.871413 42 H 3.912607 3.407804 2.148997 1.083723 2.163923 43 H 3.413096 3.872376 3.379949 2.163953 1.083935 44 H 2.832105 4.097681 5.055522 5.118363 4.169999 45 H 3.455704 4.440863 5.671133 6.124976 5.453637 46 H 3.358178 3.694151 4.800928 5.525430 5.308532 47 H 4.012802 4.724579 5.652614 5.995986 5.454830 48 H 2.672750 3.169630 3.934985 4.288901 3.932400 31 32 33 34 35 31 C 0.000000 32 H 6.014622 0.000000 33 H 2.926782 4.162259 0.000000 34 H 4.430152 5.223458 5.151851 0.000000 35 H 2.808749 7.079923 4.536896 3.499451 0.000000 36 H 7.775560 9.162572 8.220031 5.276268 5.188530 37 H 9.159463 9.242418 9.287552 5.751580 6.831530 38 H 11.066875 10.136587 11.037250 7.126711 8.952888 39 H 9.446777 8.036127 9.736022 5.018325 8.070916 40 H 7.105476 6.881798 7.691150 2.722074 5.607919 41 H 3.369425 4.946018 4.612789 3.169414 4.500362 42 H 3.388729 7.206886 4.904730 6.929401 6.028324 43 H 2.136607 7.345022 3.807142 6.553395 4.551394 44 H 2.906518 5.168255 2.593619 3.589923 2.499551 45 H 4.138277 4.675082 3.750343 2.462138 3.183827 46 H 4.312236 7.398239 6.327357 2.592285 3.060616 47 H 4.466528 8.586113 6.735914 3.863358 2.512433 48 H 3.137675 7.675954 5.717715 3.689349 2.475349 36 37 38 39 40 36 H 0.000000 37 H 2.233002 0.000000 38 H 4.673051 2.455267 0.000000 39 H 6.325972 4.959146 4.305891 0.000000 40 H 4.797387 4.301019 4.958519 2.472406 0.000000 41 H 8.239077 8.917344 10.220597 7.422309 5.484244 42 H 11.049879 12.292812 13.995376 11.650683 9.529241 43 H 9.629638 11.166594 13.152805 11.562131 9.228032 44 H 5.675357 6.942412 8.913672 8.134148 5.898377 45 H 4.781404 5.587633 7.338230 6.459408 4.362559 46 H 5.857786 6.833775 8.400382 6.350848 4.036942 47 H 5.457292 6.915511 8.804481 7.528895 5.171560 48 H 6.741982 8.084807 9.886594 8.058431 5.686600 41 42 43 44 45 41 H 0.000000 42 H 4.290788 0.000000 43 H 4.954885 2.522251 0.000000 44 H 4.569335 6.122639 4.637322 0.000000 45 H 4.491220 7.181765 6.121602 1.772039 0.000000 46 H 3.508832 6.487897 6.152465 4.707640 4.368053 47 H 4.876823 6.915152 6.050541 4.834172 4.887515 48 H 3.496378 5.190917 4.653124 4.426276 4.771049 46 47 48 46 H 0.000000 47 H 1.773091 0.000000 48 H 1.772234 1.770087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395075 0.0703435 0.0646673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2517238887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000510 -0.000266 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2403 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 857. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2919 912. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975917 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014409 -0.000045030 0.000008409 2 9 0.000000480 0.000002250 0.000003844 3 9 -0.000001229 0.000002394 0.000000821 4 8 -0.000056603 -0.000049817 0.000095482 5 7 -0.000195564 0.000320837 0.000344900 6 7 0.000047894 -0.000088988 -0.000147020 7 7 0.000004861 -0.000017681 -0.000026226 8 7 0.000012893 0.000029855 0.000006360 9 7 -0.010072214 0.006880276 -0.009579225 10 6 0.000014597 -0.000039623 -0.000053209 11 6 0.000005238 -0.000001227 -0.000006301 12 6 0.000000661 -0.000092463 -0.000203133 13 6 0.000046629 0.000040565 0.000002049 14 6 -0.000014129 -0.000052878 -0.000117936 15 6 -0.000039957 0.000016623 -0.000022378 16 6 0.000052182 0.000011543 0.000015678 17 6 -0.000019220 -0.000003120 -0.000003210 18 6 0.000026246 -0.000009245 0.000003473 19 6 0.009806158 -0.006687371 0.009318569 20 6 -0.000038602 0.000034210 -0.000036550 21 6 0.000031129 -0.000033315 0.000074837 22 6 -0.000191992 0.000081897 0.000066628 23 6 0.000333170 -0.000236590 0.000321479 24 6 0.000043901 0.000033888 -0.000217700 25 6 0.000075949 -0.000033378 0.000024010 26 6 0.000081526 -0.000072633 -0.000017409 27 6 -0.000044505 -0.000073105 -0.000027876 28 6 0.000001799 0.000004958 0.000001434 29 6 0.000000510 0.000003892 0.000001925 30 6 -0.000002280 0.000000196 0.000000618 31 6 0.000045695 0.000069996 0.000025640 32 1 -0.000002521 0.000005936 0.000005781 33 1 0.000004817 -0.000013091 -0.000017703 34 1 0.000018047 0.000028418 0.000012553 35 1 0.000005763 0.000039040 0.000066483 36 1 0.000002939 0.000010768 0.000005540 37 1 0.000002919 -0.000017580 0.000004380 38 1 0.000003649 0.000003161 -0.000007420 39 1 -0.000007436 0.000000207 -0.000000360 40 1 0.000004241 -0.000009952 0.000003202 41 1 0.000002287 0.000005314 0.000000660 42 1 -0.000005264 -0.000004901 -0.000002048 43 1 -0.000000411 0.000002018 0.000001449 44 1 -0.000059029 -0.000086317 0.000054453 45 1 0.000092065 0.000040083 0.000010105 46 1 -0.000008616 -0.000007806 0.000012291 47 1 -0.000007813 0.000007607 -0.000010242 48 1 0.000013547 0.000000177 0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.010072214 RMS 0.001804911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510558 RMS 0.000962803 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315884 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29224 0.00001 0.00000 0.00005 0.00005 3.29229 R2 3.23562 -0.00002 0.00000 -0.00007 -0.00007 3.23555 R3 2.56936 0.00000 0.00000 0.00000 0.00000 2.56937 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66516 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84155 R7 2.56764 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.54914 0.00000 0.00000 0.00001 0.00001 2.54915 R9 2.73378 -0.00000 0.00000 -0.00001 -0.00001 2.73377 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56895 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.50118 -0.00000 0.00000 -0.00001 -0.00001 2.50117 R13 2.47059 -0.00001 0.00000 -0.00004 -0.00004 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R18 2.92971 0.00000 0.00000 0.00001 0.00001 2.92972 R19 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95410 0.00001 0.00000 0.00002 0.00002 2.95412 R22 2.87194 -0.00000 0.00000 -0.00001 -0.00001 2.87193 R23 2.88802 -0.00000 0.00000 -0.00001 -0.00001 2.88801 R24 2.83479 0.00000 0.00000 0.00000 0.00000 2.83479 R25 2.06745 0.00000 0.00000 0.00001 0.00001 2.06746 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06561 -0.00000 0.00000 -0.00001 -0.00001 2.06560 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61432 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63728 -0.00000 0.00000 -0.00000 -0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85581 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A4 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A5 2.24309 -0.00001 0.00000 -0.00003 -0.00003 2.24306 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95379 -0.00001 0.00000 -0.00004 -0.00004 1.95375 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96366 0.00000 0.00000 0.00001 0.00001 1.96367 A16 1.88220 -0.00001 0.00000 -0.00002 -0.00002 1.88218 A17 1.88058 0.00001 0.00000 0.00003 0.00003 1.88061 A18 1.93251 0.00001 0.00000 0.00003 0.00003 1.93253 A19 1.91046 -0.00001 0.00000 -0.00004 -0.00004 1.91042 A20 1.89238 -0.00000 0.00000 -0.00001 -0.00001 1.89237 A21 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A22 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86527 -0.00000 0.00000 -0.00001 -0.00001 1.86526 A24 1.90649 -0.00001 0.00000 -0.00002 -0.00002 1.90647 A25 1.91970 0.00002 0.00000 0.00006 0.00006 1.91975 A26 1.93065 -0.00001 0.00000 -0.00003 -0.00003 1.93062 A27 1.93851 0.00000 0.00000 0.00001 0.00001 1.93852 A28 1.92608 0.00001 0.00000 0.00002 0.00002 1.92610 A29 1.88169 -0.00001 0.00000 -0.00003 -0.00003 1.88166 A30 1.92335 -0.00000 0.00000 -0.00000 -0.00000 1.92335 A31 1.90394 0.00001 0.00000 0.00002 0.00002 1.90396 A32 1.88899 -0.00001 0.00000 -0.00002 -0.00002 1.88897 A33 1.92567 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A34 1.93217 0.00000 0.00000 0.00000 0.00000 1.93217 A35 1.93159 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89121 0.00000 0.00000 0.00001 0.00001 1.89122 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98745 0.00000 0.00000 0.00001 0.00001 1.98746 A40 2.14129 -0.00001 0.00000 -0.00004 -0.00004 2.14125 A41 2.15445 0.00001 0.00000 0.00003 0.00003 2.15447 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93209 A43 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24940 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07071 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09709 0.00001 0.00000 0.00002 0.00002 2.09711 A53 2.07483 -0.00001 0.00000 -0.00004 -0.00004 2.07479 A54 2.09217 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 0.00000 -0.00002 -0.00002 2.09753 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08065 0.00001 0.00000 0.00002 0.00002 2.08067 A65 2.09185 -0.00001 0.00000 -0.00004 -0.00004 2.09181 A66 2.10463 0.00000 0.00000 0.00001 0.00001 2.10464 A67 2.13646 -0.00000 0.00000 -0.00001 -0.00001 2.13645 A68 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 A69 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A70 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A79 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A81 2.07885 -0.00000 0.00000 -0.00001 -0.00001 2.07885 A82 2.05365 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A84 3.14155 -0.00001 0.00000 -0.00004 -0.00004 3.14151 A85 3.14169 0.00000 0.00000 0.00002 0.00002 3.14171 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 3.13935 -0.00002 0.00000 -0.00005 -0.00005 3.13930 D3 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D4 -3.12027 -0.00001 0.00000 -0.00002 -0.00002 -3.12028 D5 1.24744 -0.00003 0.00000 -0.00010 -0.00010 1.24735 D6 -0.85446 -0.00002 0.00000 -0.00007 -0.00007 -0.85453 D7 -2.95499 -0.00001 0.00000 -0.00003 -0.00003 -2.95502 D8 0.00687 0.00001 0.00000 0.00003 0.00003 0.00690 D9 3.06585 -0.00010 0.00000 -0.00032 -0.00032 3.06553 D10 -0.00859 -0.00001 0.00000 -0.00004 -0.00004 -0.00863 D11 -3.13166 -0.00005 0.00000 -0.00017 -0.00017 -3.13183 D12 -3.06019 0.00011 0.00000 0.00035 0.00035 -3.05984 D13 0.09993 0.00007 0.00000 0.00021 0.00021 0.10014 D14 -1.42960 0.00012 0.00000 0.00040 0.00040 -1.42920 D15 2.71734 0.00011 0.00000 0.00037 0.00037 2.71771 D16 0.67791 0.00012 0.00000 0.00038 0.00038 0.67829 D17 1.61256 -0.00001 0.00000 -0.00003 -0.00003 1.61253 D18 -0.52369 -0.00002 0.00000 -0.00006 -0.00006 -0.52375 D19 -2.56312 -0.00001 0.00000 -0.00005 -0.00005 -2.56316 D20 -0.00326 -0.00001 0.00000 -0.00002 -0.00002 -0.00328 D21 3.12941 -0.00001 0.00000 -0.00004 -0.00004 3.12938 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13410 0.00001 0.00000 0.00002 0.00002 -3.13408 D24 0.00603 0.00001 0.00000 0.00002 0.00002 0.00605 D25 3.12809 0.00005 0.00000 0.00016 0.00016 3.12826 D26 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D27 3.13922 0.00002 0.00000 0.00005 0.00005 3.13928 D28 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 1.12517 0.00009 0.00000 0.00029 0.00029 1.12547 D31 -3.04392 0.00009 0.00000 0.00029 0.00029 -3.04363 D32 -0.92183 0.00008 0.00000 0.00027 0.00027 -0.92155 D33 -3.05041 0.00009 0.00000 0.00030 0.00030 -3.05011 D34 -0.93631 0.00009 0.00000 0.00029 0.00029 -0.93602 D35 1.18578 0.00009 0.00000 0.00028 0.00028 1.18606 D36 -0.96509 0.00009 0.00000 0.00028 0.00028 -0.96482 D37 1.14900 0.00008 0.00000 0.00027 0.00027 1.14927 D38 -3.01209 0.00008 0.00000 0.00025 0.00025 -3.01184 D39 -1.00542 -0.00002 0.00000 -0.00008 -0.00008 -1.00549 D40 1.13298 -0.00002 0.00000 -0.00005 -0.00005 1.13293 D41 -3.09045 -0.00003 0.00000 -0.00009 -0.00009 -3.09053 D42 -3.11231 -0.00002 0.00000 -0.00006 -0.00006 -3.11237 D43 -0.97391 -0.00001 0.00000 -0.00004 -0.00004 -0.97395 D44 1.08585 -0.00002 0.00000 -0.00008 -0.00008 1.08577 D45 1.05543 -0.00003 0.00000 -0.00010 -0.00010 1.05533 D46 -3.08936 -0.00002 0.00000 -0.00008 -0.00008 -3.08944 D47 -1.02960 -0.00003 0.00000 -0.00011 -0.00011 -1.02971 D48 -0.01044 0.00005 0.00000 0.00017 0.00017 -0.01027 D49 -3.11964 0.00006 0.00000 0.00020 0.00020 -3.11943 D50 2.06717 0.00006 0.00000 0.00019 0.00019 2.06736 D51 -1.04203 0.00007 0.00000 0.00023 0.00023 -1.04180 D52 -2.10841 0.00006 0.00000 0.00019 0.00019 -2.10822 D53 1.06558 0.00007 0.00000 0.00022 0.00022 1.06580 D54 1.01769 0.00001 0.00000 0.00005 0.00005 1.01774 D55 3.11417 0.00001 0.00000 0.00005 0.00005 3.11422 D56 -1.07534 0.00001 0.00000 0.00005 0.00005 -1.07529 D57 -1.12229 0.00000 0.00000 0.00001 0.00001 -1.12227 D58 0.97420 0.00000 0.00000 0.00001 0.00001 0.97421 D59 3.06787 0.00000 0.00000 0.00001 0.00001 3.06788 D60 3.08937 0.00001 0.00000 0.00003 0.00003 3.08941 D61 -1.09733 0.00001 0.00000 0.00003 0.00003 -1.09730 D62 0.99634 0.00001 0.00000 0.00003 0.00003 0.99637 D63 2.26661 0.00003 0.00000 0.00011 0.00011 2.26671 D64 -0.87724 0.00001 0.00000 0.00005 0.00005 -0.87719 D65 -1.86931 0.00004 0.00000 0.00013 0.00013 -1.86918 D66 1.27003 0.00002 0.00000 0.00008 0.00008 1.27010 D67 0.21134 0.00004 0.00000 0.00014 0.00014 0.21148 D68 -2.93251 0.00003 0.00000 0.00008 0.00008 -2.93243 D69 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D70 -3.14089 0.00000 0.00000 0.00001 0.00001 -3.14088 D71 3.11489 0.00001 0.00000 0.00002 0.00002 3.11491 D72 -0.01768 0.00001 0.00000 0.00002 0.00002 -0.01766 D73 3.00747 0.00001 0.00000 0.00003 0.00003 3.00750 D74 -0.13485 0.00001 0.00000 0.00003 0.00003 -0.13483 D75 -0.14360 0.00001 0.00000 0.00003 0.00003 -0.14356 D76 2.99726 0.00001 0.00000 0.00002 0.00002 2.99729 D77 3.13629 0.00000 0.00000 0.00001 0.00001 3.13630 D78 -0.01633 0.00001 0.00000 0.00002 0.00002 -0.01631 D79 -0.00458 0.00001 0.00000 0.00002 0.00002 -0.00456 D80 3.12599 0.00001 0.00000 0.00003 0.00003 3.12601 D81 -3.13778 -0.00000 0.00000 -0.00001 -0.00001 -3.13779 D82 -0.00246 -0.00000 0.00000 -0.00001 -0.00001 -0.00247 D83 0.00310 -0.00000 0.00000 -0.00001 -0.00001 0.00308 D84 3.13842 -0.00001 0.00000 -0.00002 -0.00002 3.13840 D85 0.00295 -0.00000 0.00000 -0.00001 -0.00001 0.00294 D86 3.13939 -0.00000 0.00000 -0.00001 -0.00001 3.13939 D87 -3.12775 -0.00001 0.00000 -0.00002 -0.00002 -3.12778 D88 0.00869 -0.00000 0.00000 -0.00002 -0.00002 0.00867 D89 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D92 -3.13625 -0.00000 0.00000 -0.00001 -0.00001 -3.13626 D93 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D94 0.00208 0.00000 0.00000 0.00001 0.00001 0.00209 D95 -0.00168 0.00000 0.00000 0.00001 0.00001 -0.00167 D96 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13530 0.00000 0.00000 0.00001 0.00001 -3.13529 D99 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.11633 0.00001 0.00000 0.00003 0.00003 -3.11629 D102 0.02319 0.00000 0.00000 0.00001 0.00001 0.02320 D103 -0.00542 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D104 3.13409 -0.00001 0.00000 -0.00002 -0.00002 3.13407 D105 -0.00109 -0.00000 0.00000 -0.00001 -0.00001 -0.00111 D106 3.11628 -0.00001 0.00000 -0.00003 -0.00003 3.11625 D107 -3.11139 0.00001 0.00000 0.00002 0.00002 -3.11138 D108 0.00598 0.00000 0.00000 0.00001 0.00001 0.00599 D109 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D110 0.00127 -0.00000 0.00000 -0.00001 -0.00001 0.00126 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13823 0.00000 0.00000 0.00001 0.00001 -3.13822 D113 -3.13786 0.00000 0.00000 0.00001 0.00001 -3.13784 D114 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D115 0.00270 0.00000 0.00000 0.00001 0.00001 0.00271 D116 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D117 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D118 3.13429 -0.00000 0.00000 -0.00001 -0.00001 3.13428 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00395 -0.00000 0.00000 -0.00001 -0.00001 -0.00396 D121 3.11556 -0.00000 0.00000 -0.00002 -0.00002 3.11554 D122 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D123 -0.02110 -0.00000 0.00000 -0.00001 -0.00001 -0.02111 D124 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031831 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.650822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897719 8.118762 6.743307 2 9 0 -1.897342 10.868360 2.931238 3 9 0 2.410070 9.418705 -0.036697 4 8 0 1.156932 8.360406 4.466150 5 7 0 1.099129 11.261049 4.974970 6 7 0 2.324672 11.015889 5.507996 7 7 0 2.375694 12.867957 4.185538 8 7 0 -0.470802 7.313642 6.519870 9 7 0 3.580613 4.003306 12.048833 10 6 0 3.042827 12.009853 5.002024 11 6 0 1.154505 12.357576 4.191239 12 6 0 -0.011369 10.357569 5.183093 13 6 0 0.016121 9.149621 4.211668 14 6 0 -1.284808 8.304431 4.404015 15 6 0 -1.282208 7.077033 3.493469 16 6 0 -1.427936 7.885733 5.837379 17 6 0 -2.150802 7.398078 8.105028 18 6 0 -0.857318 7.032635 7.813436 19 6 0 2.834015 4.513447 11.338478 20 6 0 0.086961 6.389398 8.727947 21 6 0 -0.212161 6.232546 10.091172 22 6 0 0.681577 5.618171 10.949830 23 6 0 1.909969 5.144647 10.459469 24 6 0 2.222132 5.298829 9.099780 25 6 0 1.318341 5.914023 8.250017 26 6 0 0.129237 9.638826 2.777250 27 6 0 1.231018 9.292131 1.993303 28 6 0 1.334614 9.770944 0.696230 29 6 0 0.377300 10.596777 0.126866 30 6 0 -0.723230 10.953819 0.898668 31 6 0 -0.824518 10.474600 2.194589 32 1 0 4.091541 12.120266 5.242132 33 1 0 0.288003 12.743360 3.670753 34 1 0 0.996453 7.913086 5.316921 35 1 0 -2.137601 8.939412 4.146154 36 1 0 -2.700285 7.270440 9.026537 37 1 0 -1.150930 6.603980 10.489646 38 1 0 0.440757 5.504342 12.001264 39 1 0 3.170112 4.933393 8.719524 40 1 0 1.557476 6.027694 7.198303 41 1 0 2.001472 8.651617 2.403233 42 1 0 0.493848 10.951392 -0.890543 43 1 0 -1.500286 11.601999 0.510132 44 1 0 -0.934374 10.928791 5.063459 45 1 0 0.040771 9.997468 6.213161 46 1 0 -0.408014 6.454425 3.698055 47 1 0 -2.180386 6.476316 3.652525 48 1 0 -1.253432 7.376266 2.442548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805508 0.000000 3 F 8.708096 5.428070 0.000000 4 O 4.656611 4.239620 4.792284 0.000000 5 N 5.382916 3.648272 5.498145 2.945500 0.000000 6 N 6.098582 4.948419 5.770780 3.082312 1.358740 7 N 7.543601 4.881648 5.452136 4.677834 2.198856 8 N 2.566723 5.248744 7.464535 2.821878 4.520335 9 N 9.330293 12.659680 13.294990 9.075000 10.434181 10 C 7.311822 5.476900 5.701152 4.142731 2.083122 11 C 6.395398 3.622035 5.299891 4.006613 1.348951 12 C 3.972095 2.981384 5.830184 2.422312 1.446651 13 C 3.995288 2.873135 4.883852 1.410344 2.492723 14 C 2.847497 3.019603 5.883338 2.443172 3.840669 15 C 3.775781 3.881836 5.619468 2.922766 5.037023 16 C 1.742202 4.190711 7.182274 2.964309 4.303785 17 C 1.712178 6.234998 9.548412 5.010849 5.939854 18 C 2.547171 6.295259 8.831407 4.126076 5.455645 19 C 8.183316 11.552158 12.394995 8.052366 9.435794 20 C 3.979674 7.589492 9.559944 4.815872 6.232360 21 C 4.688094 8.694553 10.936244 6.167907 7.292521 22 C 6.062932 9.925377 11.753107 7.055772 8.228935 23 C 6.765285 10.194644 11.344038 6.843102 8.255155 24 C 6.302210 9.275810 10.024167 5.654948 7.336434 25 C 4.990612 7.948301 9.063349 4.508713 6.274128 26 C 5.215618 2.375393 3.628905 2.354336 2.898667 27 C 6.402015 3.626412 2.350975 2.643591 3.575524 28 C 7.563696 4.079844 1.348280 4.029080 4.536902 29 C 7.787400 3.621085 2.355156 4.943538 4.946353 30 C 6.850238 2.348869 3.612347 4.794552 4.475670 31 C 5.526207 1.359651 4.068920 3.681840 3.471230 32 H 8.192394 6.540201 6.163750 4.832248 3.124766 33 H 6.401275 2.972918 5.413103 4.538500 2.134515 34 H 4.152282 4.774848 5.738155 0.974505 3.366947 35 H 2.827800 2.292288 6.197360 3.360297 4.068582 36 H 2.443721 7.123371 10.624170 6.071514 6.839277 37 H 4.402373 8.710430 11.463302 6.685339 7.560603 38 H 6.754755 10.793737 12.810657 8.089990 9.107247 39 H 7.132361 9.716335 9.867476 5.821383 7.638710 40 H 4.942504 7.319539 8.035615 3.614781 5.704498 41 H 6.566753 4.515916 2.590104 2.248039 3.773220 42 H 8.820554 4.508957 2.598093 5.987240 5.904785 43 H 7.275866 2.560788 4.511838 5.763577 5.177643 44 H 3.817443 2.340369 6.283094 3.365552 2.062368 45 H 3.527791 3.909700 6.708896 2.641559 2.061524 46 H 4.271090 4.721115 5.538676 2.582981 5.196694 47 H 3.572832 4.459867 6.583335 3.917840 5.949601 48 H 4.663851 3.584433 4.872316 3.297477 5.199927 6 7 8 9 10 6 N 0.000000 7 N 2.276324 0.000000 8 N 4.748178 6.663486 0.000000 9 N 9.671415 11.910721 7.611946 0.000000 10 C 1.326544 1.359433 6.058369 10.679491 0.000000 11 C 2.214331 1.323564 5.788386 11.722696 2.084236 12 C 2.448680 3.604890 3.356120 10.020847 3.477203 13 C 3.239264 4.403894 2.989265 10.030519 4.238695 14 C 4.647486 5.854295 2.474088 10.030715 5.728542 15 C 5.708107 6.884330 3.142207 10.309659 6.731595 16 C 4.897799 6.482185 1.307359 8.873610 6.139536 17 C 6.313715 8.109940 2.311332 7.741265 7.607291 18 C 5.595215 7.593746 1.379012 6.841831 6.920106 19 C 8.748469 11.007836 6.479344 1.149894 9.817860 20 C 6.064640 8.236716 2.457830 5.378413 7.362687 21 C 7.093758 9.252145 3.740302 4.815297 8.358927 22 C 7.838921 10.059078 4.881305 3.495713 9.044639 23 C 7.691590 9.961357 5.088522 2.572895 8.842971 24 C 6.752496 9.025799 4.238785 3.495821 7.905883 25 C 5.878811 8.123742 2.855412 4.816608 7.119161 26 C 3.764732 4.178172 4.446766 11.385663 4.365821 27 C 4.064540 4.347724 5.224980 11.601980 4.440841 28 C 5.067859 4.780231 6.573632 12.930265 5.144956 29 C 5.737985 5.062080 7.236626 13.995298 5.733148 30 C 5.526252 4.906197 6.701681 13.826022 5.668855 31 C 4.603157 4.464682 5.368876 12.585267 5.019467 32 H 2.100514 2.149317 6.749165 10.605530 1.081502 33 H 3.241549 2.153829 6.178599 12.546795 3.146326 34 H 3.380542 5.266220 1.989788 8.202616 4.590240 35 H 5.106687 5.983715 3.325038 10.932312 6.082512 36 H 7.187400 8.974019 3.354973 7.697929 8.464164 37 H 7.507436 9.561185 4.089660 5.619793 8.770693 38 H 8.722891 10.911112 5.843816 3.480527 9.903626 39 H 6.930039 9.173081 4.874455 3.481074 7.994516 40 H 5.322388 7.519004 2.495565 5.631951 6.543404 41 H 3.915839 4.592840 4.984879 10.823035 4.372172 42 H 6.655627 5.742922 8.311317 15.007713 6.506917 43 H 6.320797 5.489488 7.454314 14.720642 6.401821 44 H 3.290377 3.935436 3.924963 10.823257 4.121965 45 H 2.598201 4.219339 2.749309 9.083806 3.811678 46 H 5.616976 7.008570 2.950396 9.573538 6.668690 47 H 6.659282 7.867339 3.441723 10.478687 7.728074 48 H 5.953709 6.809349 4.152227 11.270562 6.817542 11 12 13 14 15 11 C 0.000000 12 C 2.518544 0.000000 13 C 3.404013 1.550342 0.000000 14 C 4.735346 2.538501 1.563253 0.000000 15 C 5.857353 3.902791 2.548939 1.528269 0.000000 16 C 5.419977 2.923136 2.515084 1.500108 2.483777 17 C 7.130176 4.676907 4.787662 3.907546 4.703616 18 C 6.747054 4.323138 4.268168 3.663927 4.341039 19 C 10.744028 8.952024 8.956900 8.911960 9.222767 20 C 7.572352 5.321845 5.293451 4.923970 5.454101 21 C 8.613534 6.414466 6.567344 6.147115 6.737050 22 C 9.556243 7.496487 7.636543 7.343728 7.847423 23 C 9.585812 7.662000 7.659079 7.540514 7.902485 24 C 8.663689 6.776416 6.602175 6.586537 6.846395 25 C 7.617079 5.560509 5.336022 5.223233 5.544384 26 C 3.231430 2.514844 1.519761 2.535054 3.011300 27 C 3.772762 3.585170 2.533264 3.621666 3.670621 28 C 4.351803 4.720990 3.805624 4.770714 4.682890 29 C 4.497064 5.076782 4.348600 5.129470 5.145540 30 C 4.041961 4.383898 3.844183 4.429683 4.698396 31 C 3.383599 3.099365 2.555553 3.130985 3.666065 32 H 3.128398 4.465922 5.147392 6.645914 7.574246 33 H 1.081925 2.840563 3.644375 4.766078 5.882538 34 H 4.587551 2.647472 1.926565 2.488111 3.035828 35 H 4.745928 2.758129 2.164947 1.094052 2.150849 36 H 8.007400 5.615398 5.838934 4.943726 5.715173 37 H 8.836788 6.599056 6.874249 6.320155 7.013380 38 H 10.415024 8.381270 8.610817 8.278663 8.821822 39 H 8.926731 7.214558 6.931450 7.059307 7.192356 40 H 7.019417 5.026944 4.587177 4.590223 4.784424 41 H 4.201006 3.832679 2.731312 3.863069 3.801379 42 H 5.313974 6.123473 5.432049 6.180806 6.114294 43 H 4.601017 5.059846 4.692017 5.107124 5.424314 44 H 2.676866 1.092037 2.189620 2.728541 4.173955 45 H 3.301315 1.092443 2.173805 2.810079 4.204277 46 H 6.126327 4.194901 2.776287 2.165564 1.092570 47 H 6.782398 4.702276 3.504831 2.169977 1.092192 48 H 5.802545 4.235738 2.808262 2.170214 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.429521 0.000000 18 C 2.226697 1.375381 0.000000 19 C 7.732958 6.604899 5.691939 0.000000 20 C 3.590169 2.532399 1.463471 4.228519 0.000000 21 C 4.722911 3.010243 2.498890 3.713524 1.404443 22 C 5.977377 4.391279 3.769068 2.450398 2.425927 23 C 6.326048 5.206842 4.268943 1.423001 2.805519 24 C 5.536996 4.951659 3.760821 2.450101 2.426222 25 C 4.153372 3.776029 2.485033 3.714495 1.403815 26 C 3.855193 6.213272 5.755753 10.338277 6.780218 27 C 4.881077 7.237218 6.583344 10.617802 7.422274 28 C 6.133280 8.524606 7.934578 11.964403 8.803407 29 C 6.574085 8.959578 8.562170 12.990097 9.579401 30 C 5.856674 8.161672 7.950326 12.771924 9.098789 31 C 4.509575 6.793917 6.589358 11.512207 7.759151 32 H 6.982136 8.334392 7.548961 9.829065 7.812197 33 H 5.588851 7.360883 7.147445 11.532895 8.123328 34 H 2.479775 4.236034 3.231756 7.154952 3.844984 35 H 2.115209 4.248361 4.327110 9.799779 5.695970 36 H 3.488293 1.080464 2.219165 6.601103 2.938389 37 H 4.833550 2.704947 2.726179 4.579370 2.163794 38 H 6.867060 5.048076 4.643122 2.673732 3.409267 39 H 6.177792 5.896134 4.631199 2.673619 3.409669 40 H 3.770558 4.056036 2.686917 4.589504 2.152453 41 H 4.913326 7.164021 6.329619 9.882114 6.984625 42 H 7.639139 10.026989 9.640620 14.016864 10.653295 43 H 6.495801 8.705088 8.638909 13.648693 9.860175 44 H 3.178483 4.816302 4.769522 9.733101 5.922642 45 H 2.599565 3.890884 3.486786 8.009093 4.398233 46 H 2.768681 4.832101 4.180020 8.523745 5.054606 47 H 2.706700 4.547010 4.401497 9.384612 5.559525 48 H 3.437279 5.733186 5.396427 10.200026 6.502061 21 22 23 24 25 21 C 0.000000 22 C 1.383300 0.000000 23 C 2.413007 1.404858 0.000000 24 C 2.789348 2.428573 1.403557 0.000000 25 C 2.415315 2.789621 2.413222 1.384701 0.000000 26 C 8.075441 9.124790 9.076626 7.949224 6.726017 27 C 8.776064 9.696351 9.451908 8.211625 7.110957 28 C 10.157643 11.081890 10.819173 9.560709 8.481498 29 C 10.894098 11.917032 11.782932 10.582289 9.423340 30 C 10.346678 11.465970 11.493004 10.388085 9.143845 31 C 8.984766 10.124597 10.207549 9.151631 7.877748 32 H 8.757871 9.299619 8.979930 8.056559 7.433402 33 H 9.157655 10.193536 10.317843 9.414682 8.286803 34 H 5.203694 6.090603 5.911394 4.758850 3.564116 35 H 6.810116 8.078887 8.404821 7.536546 6.159400 36 H 2.898522 4.226823 5.275105 5.303093 4.311868 37 H 1.085372 2.131120 3.391116 3.874621 3.404303 38 H 2.145934 1.084650 2.159883 3.410885 3.874254 39 H 3.874143 3.411157 2.158703 1.084806 2.147353 40 H 3.397392 3.874127 3.396944 2.142108 1.084532 41 H 8.358019 9.164509 8.786931 7.492237 6.491993 42 H 11.973471 12.987413 12.827566 11.607971 10.469227 43 H 11.058328 12.229228 12.341659 11.285761 10.010173 44 H 6.917673 8.090942 8.406161 7.612614 6.354272 45 H 5.410876 6.482662 6.713785 5.930271 4.738723 46 H 6.399964 7.380702 7.266725 6.118146 4.898234 47 H 6.737173 7.885296 8.052256 7.102199 5.804670 48 H 7.803447 8.899944 8.902711 7.791921 6.517581 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408534 1.386504 0.000000 29 C 2.829088 2.431980 1.386588 0.000000 30 C 2.446422 2.789000 2.382204 1.390799 0.000000 31 C 1.395586 2.379911 2.720673 2.394738 1.385396 32 H 5.285172 5.170670 5.812503 6.502504 6.588498 33 H 3.234453 3.951468 4.333410 4.144265 3.451015 34 H 3.190637 3.605998 4.991670 5.875561 5.632435 35 H 2.738911 4.013324 4.964846 5.022575 4.074855 36 H 7.257344 8.307151 9.587855 9.987001 9.139929 37 H 8.386308 9.224298 10.588607 11.210046 10.539966 38 H 10.113033 10.729918 12.116380 12.920458 12.422532 39 H 8.166923 8.246255 9.546947 10.663371 10.609874 40 H 5.884373 6.152653 7.505900 8.501444 8.315872 41 H 2.149357 1.082543 2.147429 3.406381 3.871415 42 H 3.912604 3.407805 2.148998 1.083723 2.163922 43 H 3.413096 3.872379 3.379950 2.163954 1.083935 44 H 2.832319 4.097980 5.055850 5.118660 4.170216 45 H 3.455711 4.440878 5.671145 6.124983 5.453636 46 H 3.358114 3.693938 4.800729 5.525322 5.308529 47 H 4.012722 4.724353 5.652387 5.995851 5.454821 48 H 2.672635 3.169361 3.934729 4.288748 3.932374 31 32 33 34 35 31 C 0.000000 32 H 6.013599 0.000000 33 H 2.926437 4.162257 0.000000 34 H 4.430151 5.223555 5.152020 0.000000 35 H 2.808842 7.079634 4.536472 3.499476 0.000000 36 H 7.775645 9.163593 8.219923 5.276373 5.188471 37 H 9.159488 9.243881 9.287617 5.751704 6.831373 38 H 11.066854 10.138271 11.037397 7.126801 8.952675 39 H 9.446524 8.036941 9.736130 5.018075 8.070670 40 H 7.105351 6.882407 7.691251 2.721957 5.607790 41 H 3.369424 4.945631 4.613561 3.169396 4.500280 42 H 3.388725 7.205509 4.904991 6.929395 6.028341 43 H 2.136607 7.343634 3.806600 6.553396 4.551504 44 H 2.906678 5.168304 2.593549 3.589820 2.499366 45 H 4.138273 4.675245 3.750318 2.461955 3.183914 46 H 4.312272 7.398103 6.327392 2.592479 3.060625 47 H 4.466568 8.585924 6.735660 3.863525 2.512437 48 H 3.137694 7.675412 5.717535 3.689468 2.475369 36 37 38 39 40 36 H 0.000000 37 H 2.232791 0.000000 38 H 4.672712 2.455129 0.000000 39 H 6.325947 4.959395 4.306411 0.000000 40 H 4.797435 4.301222 4.958769 2.472287 0.000000 41 H 8.239073 8.917429 10.220732 7.422023 5.484049 42 H 11.049904 12.292843 13.995422 11.650411 9.529089 43 H 9.629723 11.166599 13.152763 11.561879 9.227915 44 H 5.675205 6.942218 8.913404 8.133782 5.898104 45 H 4.781752 5.587865 7.338276 6.459062 4.362340 46 H 5.857740 6.833740 8.400378 6.350722 4.036953 47 H 5.457191 6.915367 8.804349 7.528805 5.171597 48 H 6.741921 8.084721 9.886527 8.058274 5.686568 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954887 2.522252 0.000000 44 H 4.569630 6.122946 4.637484 0.000000 45 H 4.491238 7.181773 6.121594 1.772028 0.000000 46 H 3.508538 6.487780 6.152514 4.707583 4.368103 47 H 4.876536 6.915005 6.050603 4.834027 4.887628 48 H 3.496064 5.190762 4.653170 4.426218 4.771078 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772236 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396719 0.0703912 0.0647187 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1383769918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000559 0.000191 -0.000263 Rot= 1.000000 0.000003 0.000015 0.000017 Ang= 0.00 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1278 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901362 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015453 -0.000013108 -0.000069169 2 9 -0.000001066 0.000003133 0.000001758 3 9 0.000001257 0.000001382 -0.000001556 4 8 -0.000048701 -0.000043551 0.000083269 5 7 -0.000191515 0.000317430 0.000336435 6 7 0.000045219 -0.000086893 -0.000146522 7 7 0.000008823 -0.000015626 -0.000025640 8 7 0.000001171 0.000036595 0.000030436 9 7 0.030604751 -0.020913600 0.029096232 10 6 0.000014659 -0.000035815 -0.000052217 11 6 0.000005834 -0.000007798 -0.000009089 12 6 -0.000001166 -0.000094284 -0.000197287 13 6 0.000035637 0.000028804 0.000001538 14 6 -0.000012635 -0.000052928 -0.000111602 15 6 -0.000037779 0.000024852 -0.000025329 16 6 -0.000017914 0.000045241 -0.000008534 17 6 0.000048219 -0.000032063 -0.000002578 18 6 -0.000075027 0.000027744 -0.000008401 19 6 -0.029766597 0.020351728 -0.028306273 20 6 0.000136585 -0.000076553 0.000115806 21 6 -0.000089454 0.000095243 -0.000229114 22 6 0.000597580 -0.000234736 -0.000199251 23 6 -0.001016934 0.000691800 -0.000984321 24 6 -0.000119324 -0.000085094 0.000663421 25 6 -0.000217864 0.000121679 -0.000069466 26 6 0.000087486 -0.000064893 -0.000011264 27 6 -0.000044742 -0.000070415 -0.000029225 28 6 -0.000001544 0.000005275 0.000002276 29 6 0.000001882 0.000003285 0.000000930 30 6 -0.000003608 0.000000453 0.000000867 31 6 0.000045302 0.000067597 0.000024830 32 1 -0.000002210 0.000006177 0.000005695 33 1 0.000003618 -0.000010011 -0.000012917 34 1 0.000004955 0.000019064 0.000026131 35 1 0.000006073 0.000038181 0.000061666 36 1 0.000009779 0.000007608 0.000001593 37 1 -0.000025142 0.000002780 -0.000020102 38 1 0.000001524 -0.000003540 0.000024244 39 1 0.000022120 -0.000011302 -0.000005619 40 1 -0.000020665 0.000006028 -0.000015885 41 1 0.000002227 0.000005139 0.000001881 42 1 -0.000005022 -0.000004632 -0.000002173 43 1 -0.000000534 0.000002167 0.000001141 44 1 -0.000059118 -0.000086708 0.000053246 45 1 0.000091299 0.000037905 0.000009007 46 1 -0.000007817 -0.000008373 0.000012161 47 1 -0.000008465 0.000007762 -0.000008384 48 1 0.000014295 -0.000003132 -0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.030604751 RMS 0.005481107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122496 RMS 0.002924090 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315085 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 -0.00004 0.00000 -0.00004 -0.00004 3.29225 R2 3.23555 0.00007 0.00000 0.00007 0.00007 3.23562 R3 2.56937 0.00000 0.00000 0.00000 0.00000 2.56937 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66516 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84155 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R9 2.73377 0.00000 0.00000 0.00000 0.00000 2.73378 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56896 -0.00000 0.00000 -0.00000 -0.00000 2.56895 R12 2.50117 0.00000 0.00000 0.00000 0.00000 2.50118 R13 2.47055 0.00004 0.00000 0.00004 0.00004 2.47059 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R18 2.92972 0.00000 0.00000 0.00000 0.00000 2.92972 R19 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95412 -0.00001 0.00000 -0.00001 -0.00001 2.95411 R22 2.87193 0.00000 0.00000 0.00000 0.00000 2.87193 R23 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 R24 2.83479 0.00000 0.00000 0.00000 0.00000 2.83480 R25 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06560 0.00000 0.00000 0.00000 0.00000 2.06561 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63728 0.00000 0.00000 0.00000 0.00000 2.63728 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A4 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A5 2.24306 -0.00001 0.00000 -0.00001 -0.00001 2.24306 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95375 0.00004 0.00000 0.00004 0.00004 1.95379 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02236 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96367 0.00001 0.00000 0.00001 0.00001 1.96368 A16 1.88218 -0.00001 0.00000 -0.00001 -0.00001 1.88217 A17 1.88061 0.00001 0.00000 0.00001 0.00001 1.88062 A18 1.93253 0.00001 0.00000 0.00001 0.00001 1.93254 A19 1.91042 -0.00001 0.00000 -0.00001 -0.00001 1.91041 A20 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89236 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92665 A23 1.86526 -0.00000 0.00000 -0.00000 -0.00000 1.86526 A24 1.90647 -0.00001 0.00000 -0.00001 -0.00001 1.90646 A25 1.91975 0.00001 0.00000 0.00002 0.00002 1.91977 A26 1.93062 0.00000 0.00000 0.00000 0.00000 1.93062 A27 1.93852 0.00001 0.00000 0.00001 0.00001 1.93853 A28 1.92610 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A29 1.88166 -0.00000 0.00000 -0.00000 -0.00000 1.88166 A30 1.92335 0.00001 0.00000 0.00001 0.00001 1.92336 A31 1.90396 -0.00000 0.00000 -0.00000 -0.00000 1.90396 A32 1.88897 -0.00000 0.00000 -0.00000 -0.00000 1.88897 A33 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A34 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93158 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89368 A37 1.89122 -0.00000 0.00000 -0.00000 -0.00000 1.89122 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98746 -0.00001 0.00000 -0.00002 -0.00002 1.98744 A40 2.14125 0.00002 0.00000 0.00002 0.00002 2.14127 A41 2.15447 -0.00000 0.00000 -0.00000 -0.00000 2.15447 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10154 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09711 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07479 0.00004 0.00000 0.00004 0.00004 2.07483 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09217 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09185 A66 2.10464 -0.00000 0.00000 -0.00000 -0.00000 2.10464 A67 2.13645 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 A81 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05365 A83 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14171 0.00001 0.00000 0.00001 0.00001 3.14172 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13930 -0.00002 0.00000 -0.00002 -0.00002 3.13928 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12028 -0.00000 0.00000 -0.00000 -0.00000 -3.12029 D5 1.24735 -0.00003 0.00000 -0.00003 -0.00003 1.24732 D6 -0.85453 -0.00001 0.00000 -0.00001 -0.00001 -0.85454 D7 -2.95502 -0.00001 0.00000 -0.00001 -0.00001 -2.95503 D8 0.00690 0.00001 0.00000 0.00001 0.00001 0.00691 D9 3.06553 -0.00010 0.00000 -0.00010 -0.00010 3.06543 D10 -0.00863 -0.00001 0.00000 -0.00001 -0.00001 -0.00864 D11 -3.13183 -0.00005 0.00000 -0.00005 -0.00005 -3.13188 D12 -3.05984 0.00010 0.00000 0.00011 0.00011 -3.05973 D13 0.10014 0.00007 0.00000 0.00007 0.00007 0.10021 D14 -1.42920 0.00012 0.00000 0.00013 0.00013 -1.42907 D15 2.71771 0.00011 0.00000 0.00012 0.00012 2.71783 D16 0.67829 0.00012 0.00000 0.00012 0.00012 0.67842 D17 1.61253 -0.00001 0.00000 -0.00001 -0.00001 1.61252 D18 -0.52375 -0.00002 0.00000 -0.00002 -0.00002 -0.52377 D19 -2.56316 -0.00001 0.00000 -0.00001 -0.00001 -2.56318 D20 -0.00328 -0.00001 0.00000 -0.00001 -0.00001 -0.00328 D21 3.12938 -0.00001 0.00000 -0.00001 -0.00001 3.12936 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13408 0.00001 0.00000 0.00001 0.00001 -3.13408 D24 0.00605 0.00001 0.00000 0.00001 0.00001 0.00606 D25 3.12826 0.00005 0.00000 0.00005 0.00005 3.12830 D26 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D27 3.13928 0.00002 0.00000 0.00002 0.00002 3.13929 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 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0.00002 1.27013 D67 0.21148 0.00004 0.00000 0.00005 0.00005 0.21153 D68 -2.93243 0.00003 0.00000 0.00003 0.00003 -2.93240 D69 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D70 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D71 3.11491 0.00001 0.00000 0.00001 0.00001 3.11492 D72 -0.01766 0.00001 0.00000 0.00001 0.00001 -0.01765 D73 3.00750 0.00001 0.00000 0.00001 0.00001 3.00751 D74 -0.13483 0.00000 0.00000 0.00000 0.00000 -0.13482 D75 -0.14356 0.00001 0.00000 0.00001 0.00001 -0.14356 D76 2.99729 0.00000 0.00000 0.00000 0.00000 2.99729 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.01631 0.00001 0.00000 0.00001 0.00001 -0.01630 D79 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D80 3.12601 0.00001 0.00000 0.00001 0.00001 3.12602 D81 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D82 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D83 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D84 3.13840 -0.00001 0.00000 -0.00001 -0.00001 3.13840 D85 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D86 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D87 -3.12778 -0.00001 0.00000 -0.00001 -0.00001 -3.12778 D88 0.00867 -0.00000 0.00000 -0.00000 -0.00000 0.00867 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D91 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D96 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D99 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.11629 0.00001 0.00000 0.00001 0.00001 -3.11628 D102 0.02320 0.00000 0.00000 0.00000 0.00000 0.02320 D103 -0.00542 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D104 3.13407 -0.00001 0.00000 -0.00001 -0.00001 3.13406 D105 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D106 3.11625 -0.00001 0.00000 -0.00001 -0.00001 3.11625 D107 -3.11138 0.00000 0.00000 0.00000 0.00000 -3.11137 D108 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D109 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D110 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13821 D113 -3.13784 0.00000 0.00000 0.00000 0.00000 -3.13784 D114 0.00043 0.00000 0.00000 0.00000 0.00000 0.00044 D115 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D116 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D117 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D118 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D119 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D120 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D121 3.11554 -0.00000 0.00000 -0.00000 -0.00000 3.11554 D122 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D123 -0.02111 -0.00000 0.00000 -0.00000 -0.00000 -0.02111 D124 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031587 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.697477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898302 8.119241 6.742678 2 9 0 -1.897277 10.868901 2.930647 3 9 0 2.410241 9.418598 -0.036821 4 8 0 1.156541 8.360609 4.465932 5 7 0 1.098823 11.261342 4.974643 6 7 0 2.324378 11.016103 5.507606 7 7 0 2.375456 12.868164 4.185141 8 7 0 -0.471417 7.314008 6.519474 9 7 0 3.597328 3.991278 12.065431 10 6 0 3.042572 12.010022 5.001599 11 6 0 1.154235 12.357858 4.190900 12 6 0 -0.011694 10.357870 5.182717 13 6 0 0.015824 9.149912 4.211305 14 6 0 -1.285187 8.304827 4.403523 15 6 0 -1.282606 7.077431 3.492975 16 6 0 -1.428473 7.886155 5.836880 17 6 0 -2.151503 7.398496 8.104478 18 6 0 -0.858022 7.032993 7.813018 19 6 0 2.833578 4.513219 11.338747 20 6 0 0.086217 6.389675 8.727626 21 6 0 -0.212896 6.232773 10.090745 22 6 0 0.680935 5.618273 10.949437 23 6 0 1.909123 5.144792 10.459273 24 6 0 2.221267 5.298988 9.099861 25 6 0 1.317543 5.914271 8.249884 26 6 0 0.129145 9.639075 2.776888 27 6 0 1.230958 9.292215 1.993058 28 6 0 1.334756 9.770995 0.695988 29 6 0 0.377615 10.596951 0.126512 30 6 0 -0.722945 10.954159 0.898195 31 6 0 -0.824433 10.474974 2.194115 32 1 0 4.091303 12.120373 5.241663 33 1 0 0.287743 12.743670 3.670419 34 1 0 0.995922 7.913331 5.316706 35 1 0 -2.137904 8.939881 4.145583 36 1 0 -2.701068 7.270881 9.025939 37 1 0 -1.151675 6.604211 10.489217 38 1 0 0.440074 5.504411 12.000872 39 1 0 3.169276 4.933510 8.719679 40 1 0 1.556795 6.027929 7.198189 41 1 0 2.001283 8.651605 2.403079 42 1 0 0.494318 10.951533 -0.890890 43 1 0 -1.499870 11.602443 0.509570 44 1 0 -0.934684 10.929107 5.063043 45 1 0 0.040386 9.997763 6.212786 46 1 0 -0.408487 6.454746 3.697649 47 1 0 -2.180854 6.476795 3.651945 48 1 0 -1.253699 7.376657 2.442054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805649 0.000000 3 F 8.708075 5.428072 0.000000 4 O 4.656563 4.239626 4.792274 0.000000 5 N 5.382913 3.648088 5.498209 2.945568 0.000000 6 N 6.098655 4.948207 5.770621 3.082300 1.358741 7 N 7.543592 4.881297 5.452127 4.677889 2.198860 8 N 2.566708 5.248811 7.464466 2.821817 4.520353 9 N 9.357616 12.686081 13.316512 9.099499 10.458280 10 C 7.311874 5.476596 5.700965 4.142736 2.083125 11 C 6.395350 3.621734 5.300040 4.006700 1.348952 12 C 3.972083 2.981341 5.830230 2.422314 1.446653 13 C 3.995280 2.873145 4.883852 1.410344 2.492731 14 C 2.847495 3.019684 5.883309 2.443162 3.840659 15 C 3.775766 3.881917 5.619399 2.922777 5.037028 16 C 1.742181 4.190793 7.182234 2.964271 4.303784 17 C 1.712215 6.235132 9.548355 5.010772 5.939871 18 C 2.547215 6.295379 8.831344 4.126017 5.455690 19 C 8.184234 11.553001 12.395383 8.052978 9.436544 20 C 3.979795 7.589643 9.559864 4.815830 6.232447 21 C 4.688253 8.694701 10.936084 6.167785 7.292572 22 C 6.063217 9.925586 11.752908 7.055668 8.229035 23 C 6.765483 10.194818 11.343920 6.843098 8.255297 24 C 6.302390 9.276074 10.024264 5.655128 7.336687 25 C 4.990682 7.948440 9.063320 4.508745 6.274249 26 C 5.215632 2.375395 3.628908 2.354333 2.898647 27 C 6.401995 3.626412 2.350977 2.643583 3.575580 28 C 7.563697 4.079845 1.348282 4.029072 4.536925 29 C 7.787447 3.621086 2.355157 4.943532 4.946305 30 C 6.850322 2.348869 3.612348 4.794550 4.475559 31 C 5.526286 1.359652 4.068922 3.681841 3.471113 32 H 8.192477 6.539883 6.163437 4.832227 3.124768 33 H 6.401172 2.972598 5.413385 4.538598 2.134514 34 H 4.152201 4.774859 5.738152 0.974512 3.367013 35 H 2.827818 2.292399 6.197363 3.360290 4.068529 36 H 2.443747 7.123511 10.624114 6.071435 6.839294 37 H 4.402565 8.710653 11.463224 6.685264 7.560697 38 H 6.755050 10.793978 12.810484 8.089902 9.107365 39 H 7.132525 9.716569 9.867545 5.821553 7.638948 40 H 4.942566 7.319668 8.035569 3.614807 5.704604 41 H 6.566693 4.515917 2.590104 2.248028 3.773342 42 H 8.820607 4.508958 2.598093 5.987234 5.904735 43 H 7.275984 2.560787 4.511839 5.763576 5.177493 44 H 3.817370 2.340368 6.283214 3.365552 2.062364 45 H 3.527821 3.909713 6.708893 2.641510 2.061533 46 H 4.271056 4.721181 5.538584 2.583000 5.196736 47 H 3.572813 4.459964 6.583263 3.917848 5.949597 48 H 4.663852 3.584506 4.872249 3.297499 5.199918 6 7 8 9 10 6 N 0.000000 7 N 2.276324 0.000000 8 N 4.748247 6.663515 0.000000 9 N 9.694000 11.932772 7.638905 0.000000 10 C 1.326545 1.359432 6.058432 10.700735 0.000000 11 C 2.214329 1.323565 5.788386 11.746344 2.084235 12 C 2.448684 3.604888 3.356092 10.046407 3.477204 13 C 3.239210 4.403856 2.989245 10.056141 4.238631 14 C 4.647469 5.854232 2.474104 10.057360 5.728495 15 C 5.708082 6.884265 3.142243 10.335622 6.731534 16 C 4.897844 6.482170 1.307380 8.900763 6.139561 17 C 6.313821 8.109984 2.311292 7.768355 7.607394 18 C 5.595334 7.593820 1.379018 6.869147 6.920226 19 C 8.749228 11.008590 6.480186 1.176353 9.818614 20 C 6.064794 8.236845 2.457903 5.405659 7.362854 21 C 7.093882 9.252250 3.740305 4.841641 8.359072 22 C 7.839068 10.059225 4.881394 3.521066 9.044808 23 C 7.691796 9.961559 5.088663 2.600072 8.843206 24 C 6.752802 9.026111 4.239016 3.521115 7.906217 25 C 5.878987 8.123912 2.855514 4.842905 7.119358 26 C 3.764581 4.178051 4.446747 11.410650 4.365637 27 C 4.064407 4.347702 5.224923 11.625504 4.440691 28 C 5.067673 4.780137 6.573585 12.953323 5.144722 29 C 5.737747 5.061843 7.236610 14.019246 5.732821 30 C 5.526000 4.905865 6.701696 13.851123 5.668499 31 C 4.602940 4.464397 5.368897 12.610835 5.019170 32 H 2.100515 2.149317 6.749248 10.624971 1.081502 33 H 3.241547 2.153829 6.178565 12.571155 3.146325 34 H 3.380596 5.266301 1.989703 8.227703 4.590310 35 H 5.106639 5.983594 3.325056 10.959268 6.082422 36 H 7.187521 8.974073 3.354933 7.724254 8.464287 37 H 7.507608 9.561335 4.089673 5.644900 8.770886 38 H 8.723065 10.911288 5.843902 3.501713 9.903827 39 H 6.930310 9.173381 4.874661 3.502154 7.994822 40 H 5.322512 7.519141 2.495655 5.657011 6.543544 41 H 3.915780 4.592943 4.984788 10.845600 4.372134 42 H 6.655377 5.742670 8.311301 15.031303 6.506568 43 H 6.320524 5.489082 7.454350 14.746158 6.401423 44 H 3.290393 3.935439 3.924888 10.849242 4.121980 45 H 2.598252 4.219372 2.749279 9.109508 3.811729 46 H 5.616981 7.008561 2.950421 9.598698 6.668672 47 H 6.659272 7.867265 3.441776 10.504853 7.728023 48 H 5.953638 6.809242 4.152257 11.296134 6.817425 11 12 13 14 15 11 C 0.000000 12 C 2.518540 0.000000 13 C 3.404014 1.550342 0.000000 14 C 4.735298 2.538486 1.563248 0.000000 15 C 5.857320 3.902784 2.548940 1.528269 0.000000 16 C 5.419941 2.923109 2.515068 1.500110 2.483788 17 C 7.130167 4.676897 4.787647 3.907558 4.703618 18 C 6.747082 4.323143 4.268172 3.663972 4.341085 19 C 10.744779 8.952778 8.957628 8.912791 9.223572 20 C 7.572434 5.321893 5.293489 4.924066 5.454196 21 C 8.613587 6.414487 6.567330 6.147171 6.737083 22 C 9.556351 7.496571 7.636574 7.343854 7.847513 23 C 9.585962 7.662099 7.659156 7.540660 7.902628 24 C 8.663954 6.776609 6.602392 6.586796 6.846689 25 C 7.617206 5.560571 5.336100 5.223356 5.544537 26 C 3.231411 2.514859 1.519761 2.535053 3.011285 27 C 3.772871 3.585210 2.533263 3.621638 3.670562 28 C 4.351879 4.721026 3.805624 4.770698 4.682841 29 C 4.497019 5.076803 4.348603 5.129480 5.145525 30 C 4.041791 4.383898 3.844188 4.429717 4.698417 31 C 3.383420 3.099355 2.555558 3.131025 3.666096 32 H 3.128397 4.465924 5.147311 6.645864 7.574171 33 H 1.081924 2.840555 3.644392 4.766013 5.882495 34 H 4.587627 2.647455 1.926561 2.488098 3.035855 35 H 4.745820 2.758099 2.164943 1.094053 2.150849 36 H 8.007390 5.615389 5.838918 4.943733 5.715168 37 H 8.836881 6.599125 6.874287 6.320253 7.013450 38 H 10.415154 8.381372 8.610867 8.278803 8.821923 39 H 8.926991 7.214731 6.931648 7.059548 7.192641 40 H 7.019532 5.026994 4.587248 4.590347 4.784585 41 H 4.201203 3.832728 2.731308 3.863019 3.801292 42 H 5.313928 6.123495 5.432052 6.180817 6.114278 43 H 4.600773 5.059835 4.692023 5.107174 5.424357 44 H 2.676854 1.092037 2.189625 2.728491 4.173915 45 H 3.301323 1.092443 2.173794 2.810091 4.204286 46 H 6.126347 4.194908 2.776293 2.165563 1.092571 47 H 6.782344 4.702261 3.504830 2.169975 1.092192 48 H 5.802497 4.235734 2.808269 2.170219 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.429524 0.000000 18 C 2.226751 1.375368 0.000000 19 C 7.733842 6.605782 5.692797 0.000000 20 C 3.590286 2.532474 1.463541 4.229306 0.000000 21 C 4.722993 3.010376 2.498915 3.714213 1.404343 22 C 5.977552 4.391547 3.769210 2.450833 2.425941 23 C 6.326225 5.207007 4.269081 1.423719 2.805587 24 C 5.537245 4.951751 3.760952 2.450504 2.426231 25 C 4.153494 3.776022 2.485049 3.715157 1.403713 26 C 3.855185 6.213274 5.755760 10.338945 6.780246 27 C 4.881039 7.237173 6.583302 10.618338 7.422236 28 C 6.133255 8.524581 7.934547 11.964907 8.803373 29 C 6.574091 8.959604 8.562183 12.990680 9.579418 30 C 5.856708 8.161742 7.950382 12.772614 9.098860 31 C 4.509611 6.793985 6.589419 11.512944 7.759235 32 H 6.982178 8.334535 7.549114 9.829807 7.812398 33 H 5.588775 7.360822 7.147429 11.533640 8.123375 34 H 2.479720 4.235919 3.231668 7.155607 3.844927 35 H 2.115211 4.248400 4.327170 9.800642 5.696085 36 H 3.488289 1.080462 2.219141 6.601976 2.938447 37 H 4.833656 2.705092 2.726193 4.579977 2.163702 38 H 6.867239 5.048338 4.643246 2.673898 3.409259 39 H 6.178020 5.896212 4.631305 2.673734 3.409653 40 H 3.770675 4.056019 2.686914 4.590070 2.152357 41 H 4.913261 7.163929 6.329532 9.882566 6.984533 42 H 7.639147 10.027018 9.640633 14.017420 10.653308 43 H 6.495855 8.705196 8.638993 13.649430 9.860278 44 H 3.178397 4.816243 4.769481 9.733852 5.922656 45 H 2.599565 3.890896 3.486795 8.009845 4.398275 46 H 2.768685 4.832071 4.180038 8.524488 5.054665 47 H 2.706717 4.547026 4.401565 9.385472 5.559653 48 H 3.437292 5.733199 5.396473 10.200797 6.502148 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412981 1.404596 0.000000 24 C 2.789077 2.428064 1.403286 0.000000 25 C 2.415048 2.789350 2.413186 1.384830 0.000000 26 C 8.075419 9.124794 9.076670 7.949423 6.726078 27 C 8.775958 9.696241 9.451869 8.211774 7.110968 28 C 10.157544 11.081777 10.819121 9.560849 8.481506 29 C 10.894067 11.917002 11.782933 10.582460 9.423381 30 C 10.346719 11.466037 11.493073 10.388295 9.143926 31 C 8.984822 10.124690 10.207645 9.151855 7.877843 32 H 8.758057 9.299817 8.980205 8.056924 7.433629 33 H 9.157675 10.193625 10.317963 9.414917 8.286898 34 H 5.203552 6.090497 5.911407 4.759046 3.564156 35 H 6.810216 8.079069 8.404987 7.536799 6.159522 36 H 2.898703 4.227162 5.275278 5.303132 4.311830 37 H 1.085381 2.131275 3.391059 3.874359 3.404066 38 H 2.146035 1.084663 2.159620 3.410383 3.873997 39 H 3.873886 3.410654 2.158429 1.084820 2.147444 40 H 3.397153 3.873863 3.396872 2.142250 1.084538 41 H 8.357843 9.164314 8.786836 7.492351 6.491966 42 H 11.973436 12.987372 12.827553 11.608132 10.469262 43 H 11.058416 12.229351 12.341761 11.285987 10.010273 44 H 6.917682 8.091033 8.406238 7.612764 6.354294 45 H 5.410902 6.482753 6.713877 5.930424 4.738755 46 H 6.399938 7.380715 7.266833 6.118438 4.898380 47 H 6.737251 7.885448 8.052444 7.102513 5.804847 48 H 7.803474 8.900016 8.902835 7.792207 6.517725 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408536 1.386504 0.000000 29 C 2.829091 2.431979 1.386587 0.000000 30 C 2.446424 2.788999 2.382204 1.390800 0.000000 31 C 1.395587 2.379911 2.720673 2.394740 1.385397 32 H 5.284946 5.170444 5.812168 6.502082 6.588076 33 H 3.234511 3.951675 4.333621 4.144365 3.450951 34 H 3.190638 3.605995 4.991669 5.875563 5.632440 35 H 2.738925 4.013320 4.964859 5.022614 4.074918 36 H 7.257347 8.307107 9.587832 9.987033 9.140007 37 H 8.386353 9.224263 10.588588 11.210101 10.540093 38 H 10.113061 10.729832 12.116295 12.920460 12.422633 39 H 8.167099 8.246382 9.547059 10.663510 10.610052 40 H 5.884425 6.152651 7.505894 8.501472 8.315941 41 H 2.149356 1.082543 2.147429 3.406380 3.871414 42 H 3.912607 3.407805 2.148997 1.083723 2.163923 43 H 3.413098 3.872378 3.379949 2.163954 1.083935 44 H 2.832387 4.098076 5.055961 5.118769 4.170301 45 H 3.455710 4.440874 5.671144 6.124988 5.453645 46 H 3.358095 3.693865 4.800663 5.525291 5.308535 47 H 4.012709 4.724294 5.652339 5.995842 5.454853 48 H 2.672622 3.169303 3.934679 4.288731 3.932394 31 32 33 34 35 31 C 0.000000 32 H 6.013265 0.000000 33 H 2.926328 4.162256 0.000000 34 H 4.430157 5.223622 5.152083 0.000000 35 H 2.808905 7.079545 4.536338 3.499458 0.000000 36 H 7.775719 9.163767 8.219855 5.276257 5.188505 37 H 9.159619 9.244116 9.287674 5.751594 6.831522 38 H 11.066977 10.138508 11.037506 7.126706 8.952876 39 H 9.446720 8.037271 9.736368 5.018268 8.070906 40 H 7.105435 6.882558 7.691348 2.722001 5.607911 41 H 3.369424 4.945513 4.613824 3.169389 4.500256 42 H 3.388727 7.205047 4.905097 6.929397 6.028383 43 H 2.136608 7.343172 3.806432 6.553403 4.551584 44 H 2.906741 5.168324 2.593525 3.589776 2.499298 45 H 4.138280 4.675306 3.750310 2.461882 3.183927 46 H 4.312292 7.398069 6.327405 2.592524 3.060625 47 H 4.466607 8.585868 6.735580 3.863544 2.512432 48 H 3.137724 7.675266 5.717496 3.689504 2.475378 36 37 38 39 40 36 H 0.000000 37 H 2.232991 0.000000 38 H 4.673052 2.455265 0.000000 39 H 6.325981 4.959146 4.305891 0.000000 40 H 4.797395 4.301021 4.958519 2.472404 0.000000 41 H 8.238979 8.917320 10.220560 7.422120 5.484006 42 H 11.049941 12.292898 13.995414 11.650538 9.529110 43 H 9.629842 11.166778 13.152924 11.562071 9.228002 44 H 5.675146 6.942275 8.913516 8.133920 5.898123 45 H 4.781766 5.587939 7.338386 6.459188 4.362349 46 H 5.857703 6.833745 8.400399 6.351010 4.037113 47 H 5.457198 6.915471 8.804509 7.529113 5.171783 48 H 6.741929 8.084795 9.886616 8.058551 5.686718 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954886 2.522253 0.000000 44 H 4.569719 6.123061 4.637556 0.000000 45 H 4.491228 7.181779 6.121606 1.772026 0.000000 46 H 3.508432 6.487746 6.152540 4.707557 4.368108 47 H 4.876447 6.914996 6.050663 4.833965 4.887641 48 H 3.495987 5.190744 4.653210 4.426201 4.771087 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772236 1.770085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395195 0.0703401 0.0646663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2599436858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000514 -0.000266 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1278 224. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28975994 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014214 -0.000044751 0.000008496 2 9 -0.000000676 0.000000416 0.000003057 3 9 -0.000001488 0.000001977 0.000000631 4 8 -0.000056090 -0.000049793 0.000093929 5 7 -0.000191334 0.000313303 0.000334242 6 7 0.000047091 -0.000087599 -0.000144954 7 7 0.000004700 -0.000017221 -0.000025459 8 7 0.000012798 0.000029484 0.000006159 9 7 -0.010071379 0.006881778 -0.009579021 10 6 0.000013641 -0.000037259 -0.000050082 11 6 0.000006624 -0.000005617 -0.000012609 12 6 0.000001542 -0.000089778 -0.000196228 13 6 0.000044975 0.000034417 0.000001833 14 6 -0.000014820 -0.000046161 -0.000115144 15 6 -0.000039742 0.000015389 -0.000020850 16 6 0.000049749 0.000010192 0.000015115 17 6 -0.000019147 -0.000002889 -0.000003111 18 6 0.000026479 -0.000008762 0.000003616 19 6 0.009804902 -0.006689819 0.009318132 20 6 -0.000038970 0.000033574 -0.000036622 21 6 0.000031058 -0.000033421 0.000074831 22 6 -0.000192108 0.000081627 0.000066565 23 6 0.000333724 -0.000235437 0.000321724 24 6 0.000043778 0.000033588 -0.000217779 25 6 0.000075921 -0.000033338 0.000024029 26 6 0.000084582 -0.000064033 -0.000014293 27 6 -0.000043567 -0.000071523 -0.000027321 28 6 0.000001275 0.000004156 0.000001101 29 6 0.000000382 0.000003730 0.000001853 30 6 -0.000002436 -0.000000071 0.000000524 31 6 0.000044299 0.000067844 0.000024895 32 1 -0.000002511 0.000005923 0.000005803 33 1 0.000003037 -0.000008842 -0.000011661 34 1 0.000016921 0.000026621 0.000011434 35 1 0.000005905 0.000037555 0.000063098 36 1 0.000002851 0.000010466 0.000005447 37 1 0.000003375 -0.000016656 0.000004572 38 1 0.000003642 0.000003122 -0.000007431 39 1 -0.000007336 0.000000410 -0.000000324 40 1 0.000004502 -0.000009466 0.000003314 41 1 0.000002313 0.000005392 0.000000753 42 1 -0.000005076 -0.000004572 -0.000001912 43 1 -0.000000452 0.000001963 0.000001422 44 1 -0.000058964 -0.000086440 0.000052948 45 1 0.000092704 0.000040669 0.000010221 46 1 -0.000008403 -0.000007598 0.000011866 47 1 -0.000007466 0.000007245 -0.000009679 48 1 0.000013411 0.000000204 0.000002869 ------------------------------------------------------------------- Cartesian Forces: Max 0.010071379 RMS 0.001804865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510558 RMS 0.000962788 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315871 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00001 0.00000 0.00005 0.00005 3.29229 R2 3.23562 -0.00002 0.00000 -0.00007 -0.00007 3.23555 R3 2.56937 0.00000 0.00000 0.00000 0.00000 2.56937 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84155 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.54915 0.00000 0.00000 0.00001 0.00001 2.54916 R9 2.73378 -0.00000 0.00000 -0.00001 -0.00001 2.73377 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56895 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.50118 -0.00000 0.00000 -0.00001 -0.00001 2.50117 R13 2.47059 -0.00001 0.00000 -0.00004 -0.00004 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R18 2.92972 0.00000 0.00000 0.00001 0.00001 2.92973 R19 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95411 0.00000 0.00000 0.00002 0.00002 2.95413 R22 2.87193 -0.00000 0.00000 -0.00000 -0.00000 2.87193 R23 2.88801 -0.00000 0.00000 -0.00001 -0.00001 2.88800 R24 2.83480 0.00000 0.00000 0.00000 0.00000 2.83480 R25 2.06746 0.00000 0.00000 0.00001 0.00001 2.06747 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06561 -0.00000 0.00000 -0.00001 -0.00001 2.06560 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63728 -0.00000 0.00000 -0.00000 -0.00000 2.63727 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A4 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A5 2.24306 -0.00001 0.00000 -0.00003 -0.00003 2.24303 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95379 -0.00001 0.00000 -0.00004 -0.00004 1.95375 A9 2.02236 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93246 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21351 A15 1.96368 0.00000 0.00000 0.00001 0.00001 1.96369 A16 1.88217 -0.00001 0.00000 -0.00002 -0.00002 1.88215 A17 1.88062 0.00001 0.00000 0.00003 0.00003 1.88064 A18 1.93254 0.00001 0.00000 0.00003 0.00003 1.93257 A19 1.91041 -0.00001 0.00000 -0.00003 -0.00003 1.91037 A20 1.89236 -0.00000 0.00000 -0.00001 -0.00001 1.89235 A21 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A22 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86526 -0.00000 0.00000 -0.00001 -0.00001 1.86525 A24 1.90646 -0.00001 0.00000 -0.00002 -0.00002 1.90644 A25 1.91977 0.00002 0.00000 0.00005 0.00005 1.91982 A26 1.93062 -0.00001 0.00000 -0.00003 -0.00003 1.93059 A27 1.93853 0.00000 0.00000 0.00001 0.00001 1.93854 A28 1.92608 0.00001 0.00000 0.00002 0.00002 1.92610 A29 1.88166 -0.00001 0.00000 -0.00002 -0.00002 1.88164 A30 1.92336 -0.00000 0.00000 -0.00000 -0.00000 1.92336 A31 1.90396 0.00001 0.00000 0.00002 0.00002 1.90397 A32 1.88897 -0.00001 0.00000 -0.00002 -0.00002 1.88894 A33 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A34 1.93217 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00000 -0.00000 1.93159 A36 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A37 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98744 0.00000 0.00000 0.00001 0.00001 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-0.00397 D121 3.11554 -0.00000 0.00000 -0.00001 -0.00001 3.11553 D122 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D123 -0.02111 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D124 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031821 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.637232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897731 8.118618 6.743328 2 9 0 -1.896834 10.868886 2.931481 3 9 0 2.410071 9.418125 -0.036647 4 8 0 1.157023 8.360443 4.466362 5 7 0 1.098939 11.261373 4.974914 6 7 0 2.324829 11.016201 5.507143 7 7 0 2.374987 12.868321 4.184722 8 7 0 -0.470750 7.313667 6.519989 9 7 0 3.580489 4.003083 12.048932 10 6 0 3.042645 12.010202 5.000764 11 6 0 1.153817 12.357910 4.191158 12 6 0 -0.011287 10.357616 5.183280 13 6 0 0.016241 9.149683 4.211829 14 6 0 -1.284719 8.304526 4.404135 15 6 0 -1.282202 7.077189 3.493512 16 6 0 -1.427869 7.885758 5.837480 17 6 0 -2.150865 7.397861 8.105037 18 6 0 -0.857340 7.032521 7.813503 19 6 0 2.833914 4.513253 11.338574 20 6 0 0.086915 6.389257 8.728020 21 6 0 -0.212310 6.232220 10.091202 22 6 0 0.681412 5.617831 10.949867 23 6 0 1.909885 5.144466 10.459556 24 6 0 2.222143 5.298818 9.099909 25 6 0 1.318371 5.914028 8.250138 26 6 0 0.129409 9.638817 2.777393 27 6 0 1.231066 9.291838 1.993399 28 6 0 1.334730 9.770628 0.696321 29 6 0 0.377600 10.596701 0.126996 30 6 0 -0.722804 10.954029 0.898846 31 6 0 -0.824153 10.474837 2.194772 32 1 0 4.091500 12.120645 5.240243 33 1 0 0.287022 12.743598 3.671092 34 1 0 0.996535 7.913193 5.317166 35 1 0 -2.137480 8.939586 4.146338 36 1 0 -2.700399 7.270129 9.026503 37 1 0 -1.151153 6.603508 10.489636 38 1 0 0.440513 5.503864 12.001268 39 1 0 3.170181 4.933494 8.719687 40 1 0 1.557578 6.027822 7.198454 41 1 0 2.001386 8.651145 2.403300 42 1 0 0.494193 10.951281 -0.890420 43 1 0 -1.499708 11.602414 0.510346 44 1 0 -0.934443 10.928645 5.063913 45 1 0 0.041167 9.997461 6.213315 46 1 0 -0.408061 6.454500 3.698080 47 1 0 -2.180432 6.476534 3.652512 48 1 0 -1.253382 7.376486 2.442611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805824 0.000000 3 F 8.708016 5.428068 0.000000 4 O 4.656618 4.239598 4.792275 0.000000 5 N 5.383082 3.647509 5.498397 2.945742 0.000000 6 N 6.099121 4.947542 5.770158 3.082215 1.358743 7 N 7.543720 4.880247 5.452068 4.678005 2.198860 8 N 2.566723 5.248875 7.464405 2.821838 4.520571 9 N 9.330295 12.659709 13.294877 9.074973 10.434682 10 C 7.312252 5.475672 5.700397 4.142692 2.083124 11 C 6.395328 3.620836 5.300457 4.006931 1.348955 12 C 3.972207 2.981155 5.830373 2.422317 1.446649 13 C 3.995349 2.873117 4.883854 1.410345 2.492743 14 C 2.847489 3.019824 5.883207 2.443175 3.840646 15 C 3.775687 3.882089 5.619153 2.922841 5.037041 16 C 1.742205 4.190919 7.182151 2.964281 4.303900 17 C 1.712177 6.235240 9.548330 5.010853 5.940170 18 C 2.547171 6.295425 8.831304 4.126062 5.455988 19 C 8.183318 11.552197 12.394880 8.052337 9.436282 20 C 3.979674 7.589612 9.559837 4.815853 6.232778 21 C 4.688096 8.694705 10.936187 6.167920 7.293021 22 C 6.062934 9.925494 11.753041 7.055775 8.229456 23 C 6.765287 10.194705 11.343924 6.843076 8.255633 24 C 6.302211 9.275836 10.024003 5.654890 7.336840 25 C 4.990612 7.948350 9.063184 4.508652 6.274499 26 C 5.215671 2.375389 3.628904 2.354326 2.898582 27 C 6.401972 3.626408 2.350975 2.643582 3.575746 28 C 7.563673 4.079842 1.348280 4.029070 4.536989 29 C 7.787461 3.621087 2.355156 4.943526 4.946153 30 C 6.850390 2.348873 3.612347 4.794539 4.475214 31 C 5.526378 1.359654 4.068916 3.681826 3.470751 32 H 8.192975 6.538917 6.162498 4.832098 3.124767 33 H 6.400917 2.971667 5.414188 4.538878 2.134515 34 H 4.152283 4.774851 5.738137 0.974504 3.367185 35 H 2.827778 2.292594 6.197304 3.360294 4.068371 36 H 2.443719 7.123627 10.624099 6.071522 6.839618 37 H 4.402377 8.710637 11.463290 6.685383 7.561137 38 H 6.754758 10.793873 12.810620 8.090009 9.107803 39 H 7.132360 9.716318 9.867272 5.821302 7.639071 40 H 4.942504 7.319557 8.035395 3.614677 5.704782 41 H 6.566641 4.515913 2.590101 2.248039 3.773711 42 H 8.820614 4.508961 2.598092 5.987228 5.904576 43 H 7.276081 2.560794 4.511839 5.763562 5.177030 44 H 3.817222 2.340307 6.283562 3.365555 2.062346 45 H 3.528186 3.909688 6.708901 2.641365 2.061550 46 H 4.270981 4.721326 5.538332 2.583092 5.196863 47 H 3.572688 4.460164 6.582975 3.917916 5.949597 48 H 4.663776 3.584673 4.871950 3.297543 5.199838 6 7 8 9 10 6 N 0.000000 7 N 2.276326 0.000000 8 N 4.748671 6.663774 0.000000 9 N 9.672410 11.911821 7.611945 0.000000 10 C 1.326543 1.359434 6.058831 10.680819 0.000000 11 C 2.214332 1.323562 5.788529 11.723331 2.084234 12 C 2.448685 3.604866 3.356118 10.020884 3.477190 13 C 3.239029 4.403713 2.989267 10.030531 4.238409 14 C 4.647435 5.854044 2.474103 10.030732 5.728358 15 C 5.707994 6.884041 3.142283 10.309758 6.731324 16 C 4.898116 6.482227 1.307358 8.873610 6.139758 17 C 6.314529 8.110372 2.311332 7.741269 7.608071 18 C 5.595999 7.594245 1.379012 6.841833 6.920888 19 C 8.749462 11.008877 6.479343 1.149894 9.819147 20 C 6.065552 8.237422 2.457830 5.378414 7.363682 21 C 7.094867 9.253024 3.740305 4.815297 8.360165 22 C 7.840055 10.060069 4.881306 3.495712 9.045974 23 C 7.692584 9.962319 5.088521 2.572895 8.844201 24 C 6.753294 9.026616 4.238782 3.495822 7.906888 25 C 5.879554 8.124422 2.855408 4.816609 7.120034 26 C 3.764119 4.177666 4.446745 11.385644 4.365065 27 C 4.064006 4.347607 5.224879 11.601917 4.440222 28 C 5.067125 4.779830 6.573547 12.930188 5.144015 29 C 5.737043 5.061122 7.236600 13.995244 5.731847 30 C 5.525245 4.904876 6.701718 13.826004 5.667437 31 C 4.602278 4.463538 5.368929 12.585267 5.018273 32 H 2.100514 2.149317 6.749734 10.607270 1.081502 33 H 3.241549 2.153827 6.178559 12.547180 3.146324 34 H 3.380698 5.266485 1.989758 8.202587 4.590442 35 H 5.106498 5.983210 3.325029 10.932301 6.082140 36 H 7.188315 8.974528 3.354973 7.697936 8.465071 37 H 7.508632 9.562087 4.089667 5.619791 8.772001 38 H 8.724114 10.912187 5.843818 3.480526 9.905079 39 H 6.930684 9.173861 4.874450 3.481076 7.995402 40 H 5.322888 7.519519 2.495561 5.631951 6.544015 41 H 3.915603 4.593214 4.984720 10.822951 4.371990 42 H 6.654642 5.741907 8.311288 15.007648 6.505534 43 H 6.319707 5.487879 7.454389 14.720638 6.400243 44 H 3.290436 3.935435 3.924695 10.823054 4.122012 45 H 2.598388 4.219448 2.749338 9.083710 3.811859 46 H 5.616985 7.008515 2.950469 9.573647 6.668597 47 H 6.659250 7.867022 3.441835 10.478837 7.727858 48 H 5.953358 6.808837 4.152285 11.270650 6.816987 11 12 13 14 15 11 C 0.000000 12 C 2.518522 0.000000 13 C 3.404002 1.550347 0.000000 14 C 4.735161 2.538479 1.563256 0.000000 15 C 5.857211 3.902786 2.548954 1.528266 0.000000 16 C 5.419929 2.923143 2.515094 1.500111 2.483785 17 C 7.130320 4.677030 4.787724 3.907547 4.703570 18 C 6.747289 4.323209 4.268205 3.663938 4.341063 19 C 10.744623 8.952061 8.956911 8.911977 9.222862 20 C 7.572729 5.321908 5.293480 4.923984 5.454155 21 C 8.613995 6.414593 6.567408 6.147133 6.737073 22 C 9.556776 7.496594 7.636595 7.343746 7.847467 23 C 9.586357 7.662045 7.659096 7.540530 7.902570 24 C 8.664175 6.776402 6.602158 6.586551 6.846512 25 C 7.617481 5.560493 5.336005 5.223246 5.544495 26 C 3.231349 2.514907 1.519759 2.535031 3.011214 27 C 3.773184 3.585340 2.533267 3.621549 3.670358 28 C 4.352085 4.721134 3.805624 4.770624 4.682651 29 C 4.496864 5.076850 4.348598 5.129454 5.145419 30 C 4.041276 4.383873 3.844178 4.429748 4.698415 31 C 3.382882 3.099302 2.555546 3.131080 3.666135 32 H 3.128395 4.465913 5.147037 6.645719 7.573915 33 H 1.081923 2.840530 3.644440 4.765825 5.882363 34 H 4.587826 2.647421 1.926566 2.488150 3.035995 35 H 4.745481 2.758035 2.164935 1.094057 2.150861 36 H 8.007563 5.615538 5.839002 4.943724 5.715112 37 H 8.837243 6.599246 6.874350 6.320176 7.013366 38 H 10.415593 8.381408 8.610887 8.278681 8.821849 39 H 8.927220 7.214500 6.931405 7.059318 7.192499 40 H 7.019749 5.026866 4.587120 4.590234 4.784571 41 H 4.201775 3.832907 2.731322 3.862897 3.801033 42 H 5.313770 6.123543 5.432047 6.180789 6.114166 43 H 4.600038 5.059765 4.692010 5.107238 5.424412 44 H 2.676814 1.092034 2.189646 2.728370 4.173824 45 H 3.301337 1.092444 2.173774 2.810184 4.204357 46 H 6.126406 4.194945 2.776325 2.165557 1.092571 47 H 6.782179 4.702259 3.504844 2.169975 1.092192 48 H 5.802294 4.235705 2.808256 2.170211 1.093070 16 17 18 19 20 16 C 0.000000 17 C 2.429523 0.000000 18 C 2.226699 1.375381 0.000000 19 C 7.732957 6.604903 5.691941 0.000000 20 C 3.590169 2.532400 1.463471 4.228520 0.000000 21 C 4.722915 3.010244 2.498891 3.713524 1.404443 22 C 5.977379 4.391282 3.769069 2.450398 2.425928 23 C 6.326048 5.206846 4.268944 1.423001 2.805520 24 C 5.536993 4.951662 3.760822 2.450102 2.426223 25 C 4.153369 3.776031 2.485034 3.714496 1.403815 26 C 3.855186 6.213318 5.755768 10.338258 6.780223 27 C 4.880979 7.237177 6.583280 10.617735 7.422209 28 C 6.133204 8.524580 7.934524 11.964325 8.803346 29 C 6.574082 8.959624 8.562176 12.990046 9.579390 30 C 5.856749 8.161794 7.950397 12.771913 9.098833 31 C 4.509670 6.794055 6.589445 11.512213 7.759211 32 H 6.982435 8.335397 7.549946 9.830746 7.813456 33 H 5.588622 7.360711 7.147415 11.533235 8.123437 34 H 2.479761 4.236026 3.231738 7.154921 3.844960 35 H 2.115197 4.248340 4.327095 9.799767 5.695957 36 H 3.488295 1.080464 2.219165 6.601110 2.938392 37 H 4.833560 2.704946 2.726182 4.579369 2.163795 38 H 6.867063 5.048077 4.643123 2.673731 3.409267 39 H 6.177786 5.896137 4.631199 2.673621 3.409669 40 H 3.770553 4.056038 2.686918 4.589504 2.152453 41 H 4.913166 7.163917 6.329498 9.882023 6.984513 42 H 7.639135 10.027032 9.640622 14.016804 10.653278 43 H 6.495925 8.705262 8.639019 13.648699 9.860251 44 H 3.178212 4.816072 4.769273 9.732889 5.922406 45 H 2.599733 3.891213 3.486945 8.009011 4.398293 46 H 2.768671 4.832036 4.180032 8.523849 5.054657 47 H 2.706722 4.546944 4.401538 9.384758 5.559610 48 H 3.437286 5.733149 5.396447 10.200110 6.502106 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413007 1.404857 0.000000 24 C 2.789348 2.428573 1.403557 0.000000 25 C 2.415314 2.789620 2.413223 1.384701 0.000000 26 C 8.075486 9.124821 9.076614 7.949172 6.725967 27 C 8.776048 9.696327 9.451842 8.211512 7.110838 28 C 10.157629 11.081865 10.819100 9.560589 8.481378 29 C 10.894131 11.917046 11.782893 10.582205 9.423265 30 C 10.346762 11.466030 11.493009 10.388049 9.143823 31 C 8.984863 10.124669 10.207570 9.151613 7.877744 32 H 8.759459 9.301348 8.981522 8.057843 7.434501 33 H 9.157794 10.193756 10.318127 9.414961 8.287000 34 H 5.203690 6.090591 5.911364 4.758803 3.564065 35 H 6.810104 8.078874 8.404809 7.536535 6.159389 36 H 2.898521 4.226826 5.275112 5.303101 4.311875 37 H 1.085372 2.131118 3.391115 3.874621 3.404304 38 H 2.145934 1.084650 2.159883 3.410885 3.874254 39 H 3.874143 3.411156 2.158703 1.084806 2.147352 40 H 3.397391 3.874126 3.396944 2.142107 1.084531 41 H 8.357959 9.164449 8.786833 7.492089 6.491828 42 H 11.973500 12.987422 12.827519 11.607877 10.469145 43 H 11.058443 12.229313 12.341685 11.285746 10.010178 44 H 6.917478 8.090746 8.405943 7.612374 6.354020 45 H 5.411035 6.482746 6.713735 5.930120 4.738599 46 H 6.399979 7.380744 7.266817 6.118279 4.898358 47 H 6.737204 7.885360 8.052388 7.102381 5.804843 48 H 7.803468 8.899982 8.902785 7.792021 6.517673 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.408533 1.386504 0.000000 29 C 2.829089 2.431981 1.386588 0.000000 30 C 2.446423 2.789002 2.382204 1.390800 0.000000 31 C 1.395585 2.379909 2.720669 2.394736 1.385395 32 H 5.284247 5.169742 5.811161 6.500828 6.586824 33 H 3.234688 3.952281 4.334225 4.144634 3.450748 34 H 3.190633 3.605981 4.991658 5.875557 5.632439 35 H 2.738927 4.013270 4.964825 5.022626 4.074984 36 H 7.257402 8.307123 9.587840 9.987061 9.140066 37 H 8.386397 9.224324 10.588639 11.210130 10.540104 38 H 10.113086 10.729919 12.116382 12.920499 12.422616 39 H 8.166836 8.246107 9.546786 10.663243 10.609793 40 H 5.884279 6.152480 7.505730 8.501325 8.315811 41 H 2.149358 1.082543 2.147428 3.406381 3.871416 42 H 3.912605 3.407806 2.148998 1.083723 2.163923 43 H 3.413097 3.872380 3.379950 2.163955 1.083935 44 H 2.832598 4.098369 5.056284 5.119062 4.170519 45 H 3.455716 4.440884 5.671152 6.124994 5.453646 46 H 3.358038 3.693666 4.800477 5.525191 5.308534 47 H 4.012634 4.724078 5.652121 5.995713 5.454843 48 H 2.672514 3.169045 3.934433 4.288585 3.932370 31 32 33 34 35 31 C 0.000000 32 H 6.012257 0.000000 33 H 2.926006 4.162254 0.000000 34 H 4.430156 5.223732 5.152261 0.000000 35 H 2.808992 7.079263 4.535921 3.499482 0.000000 36 H 7.775796 9.164778 8.219731 5.276366 5.188446 37 H 9.159634 9.245558 9.287713 5.751720 6.831364 38 H 11.066947 10.140165 11.037624 7.126797 8.952662 39 H 9.446465 8.038065 9.736459 5.018016 8.070660 40 H 7.105309 6.883156 7.691440 2.721881 5.607783 41 H 3.369422 4.945124 4.614598 3.169371 4.500177 42 H 3.388723 7.203684 4.905376 6.929391 6.028396 43 H 2.136607 7.341805 3.805919 6.553404 4.551686 44 H 2.906902 5.168371 2.593451 3.589675 2.499119 45 H 4.138279 4.675465 3.750281 2.461704 3.184022 46 H 4.312329 7.397940 6.327451 2.592705 3.060633 47 H 4.466646 8.585686 6.735338 3.863701 2.512436 48 H 3.137745 7.674735 5.717334 3.689613 2.475398 36 37 38 39 40 36 H 0.000000 37 H 2.232780 0.000000 38 H 4.672713 2.455127 0.000000 39 H 6.325955 4.959395 4.306411 0.000000 40 H 4.797443 4.301223 4.958768 2.472284 0.000000 41 H 8.238981 8.917408 10.220699 7.421843 5.483821 42 H 11.049962 12.292924 13.995458 11.650271 9.528962 43 H 9.629916 11.166771 13.152872 11.561817 9.227884 44 H 5.674985 6.942063 8.913228 8.133538 5.897838 45 H 4.782108 5.588155 7.338412 6.458822 4.362113 46 H 5.857658 6.833713 8.400400 6.350890 4.037129 47 H 5.457100 6.915331 8.804383 7.529029 5.171824 48 H 6.741869 8.084711 9.886552 8.058399 5.686689 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954888 2.522253 0.000000 44 H 4.570006 6.123365 4.637722 0.000000 45 H 4.491239 7.181786 6.121602 1.772016 0.000000 46 H 3.508154 6.487637 6.152589 4.707499 4.368156 47 H 4.876173 6.914854 6.050722 4.833822 4.887754 48 H 3.495685 5.190595 4.653256 4.426147 4.771118 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772237 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396838 0.0703880 0.0647177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1467643243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000547 0.000189 -0.000262 Rot= 1.000000 0.000003 0.000015 0.000017 Ang= 0.00 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1318 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2975 2787. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901437 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015255 -0.000012814 -0.000069076 2 9 -0.000002007 0.000001645 0.000001117 3 9 0.000001014 0.000000994 -0.000001733 4 8 -0.000048246 -0.000043577 0.000081779 5 7 -0.000187455 0.000310080 0.000325900 6 7 0.000044403 -0.000085454 -0.000144391 7 7 0.000008671 -0.000015201 -0.000024924 8 7 0.000001115 0.000036319 0.000030270 9 7 0.030604186 -0.020913993 0.029096529 10 6 0.000013781 -0.000033641 -0.000049354 11 6 0.000006985 -0.000011568 -0.000014536 12 6 -0.000000174 -0.000091841 -0.000190562 13 6 0.000034143 0.000023180 0.000001327 14 6 -0.000013396 -0.000046761 -0.000108952 15 6 -0.000037469 0.000023672 -0.000023858 16 6 -0.000020195 0.000044028 -0.000009050 17 6 0.000048313 -0.000031789 -0.000002462 18 6 -0.000074852 0.000028093 -0.000008302 19 6 -0.029766395 0.020351326 -0.028306755 20 6 0.000136239 -0.000077156 0.000115742 21 6 -0.000089500 0.000095180 -0.000229114 22 6 0.000597519 -0.000234904 -0.000199284 23 6 -0.001016439 0.000692805 -0.000984123 24 6 -0.000119505 -0.000085498 0.000663319 25 6 -0.000217890 0.000121710 -0.000069455 26 6 0.000090193 -0.000057007 -0.000008414 27 6 -0.000043774 -0.000068785 -0.000028647 28 6 -0.000002014 0.000004556 0.000001979 29 6 0.000001753 0.000003120 0.000000855 30 6 -0.000003740 0.000000223 0.000000786 31 6 0.000043822 0.000065300 0.000024016 32 1 -0.000002184 0.000006124 0.000005657 33 1 0.000002005 -0.000006156 -0.000007430 34 1 0.000003909 0.000017404 0.000025097 35 1 0.000006242 0.000036811 0.000058394 36 1 0.000009691 0.000007309 0.000001500 37 1 -0.000024713 0.000003649 -0.000019921 38 1 0.000001513 -0.000003588 0.000024232 39 1 0.000022214 -0.000011114 -0.000005587 40 1 -0.000020423 0.000006482 -0.000015782 41 1 0.000002250 0.000005210 0.000001968 42 1 -0.000004841 -0.000004315 -0.000002041 43 1 -0.000000571 0.000002119 0.000001119 44 1 -0.000059062 -0.000086840 0.000051823 45 1 0.000091788 0.000038504 0.000009134 46 1 -0.000007613 -0.000008171 0.000011755 47 1 -0.000008155 0.000007438 -0.000007878 48 1 0.000014120 -0.000003106 -0.000002667 ------------------------------------------------------------------- Cartesian Forces: Max 0.030604186 RMS 0.005481092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122485 RMS 0.002924085 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315063 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 -0.00004 0.00000 -0.00004 -0.00004 3.29225 R2 3.23555 0.00007 0.00000 0.00007 0.00007 3.23562 R3 2.56937 0.00000 0.00000 0.00000 0.00000 2.56938 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84155 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56765 R8 2.54916 0.00000 0.00000 0.00000 0.00000 2.54916 R9 2.73377 0.00000 0.00000 0.00000 0.00000 2.73377 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56896 -0.00000 0.00000 -0.00000 -0.00000 2.56896 R12 2.50117 0.00000 0.00000 0.00000 0.00000 2.50117 R13 2.47055 0.00004 0.00000 0.00004 0.00004 2.47059 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R18 2.92973 0.00000 0.00000 0.00000 0.00000 2.92973 R19 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87193 0.00000 0.00000 0.00000 0.00000 2.87193 R23 2.88800 -0.00000 0.00000 -0.00000 -0.00000 2.88800 R24 2.83480 0.00000 0.00000 0.00000 0.00000 2.83480 R25 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R28 2.06560 0.00000 0.00000 0.00000 0.00000 2.06561 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63727 0.00000 0.00000 0.00000 0.00000 2.63727 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A4 2.12147 0.00000 0.00000 0.00000 0.00000 2.12148 A5 2.24303 -0.00001 0.00000 -0.00001 -0.00001 2.24302 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95375 0.00004 0.00000 0.00004 0.00004 1.95379 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93246 0.00000 0.00000 0.00000 0.00000 1.93247 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21351 -0.00000 0.00000 -0.00000 -0.00000 2.21351 A15 1.96369 0.00001 0.00000 0.00001 0.00001 1.96370 A16 1.88215 -0.00001 0.00000 -0.00001 -0.00001 1.88215 A17 1.88064 0.00001 0.00000 0.00001 0.00001 1.88065 A18 1.93257 0.00001 0.00000 0.00001 0.00001 1.93257 A19 1.91037 -0.00001 0.00000 -0.00001 -0.00001 1.91036 A20 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86525 -0.00000 0.00000 -0.00000 -0.00000 1.86525 A24 1.90644 -0.00001 0.00000 -0.00001 -0.00001 1.90642 A25 1.91982 0.00001 0.00000 0.00001 0.00001 1.91983 A26 1.93059 0.00000 0.00000 0.00000 0.00000 1.93060 A27 1.93854 0.00001 0.00000 0.00001 0.00001 1.93855 A28 1.92610 -0.00001 0.00000 -0.00002 -0.00002 1.92609 A29 1.88164 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A30 1.92336 0.00001 0.00000 0.00001 0.00001 1.92337 A31 1.90397 -0.00000 0.00000 -0.00000 -0.00000 1.90397 A32 1.88894 -0.00000 0.00000 -0.00000 -0.00000 1.88894 A33 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92565 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A37 1.89122 -0.00000 0.00000 -0.00000 -0.00000 1.89122 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98746 -0.00001 0.00000 -0.00002 -0.00002 1.98744 A40 2.14123 0.00002 0.00000 0.00002 0.00002 2.14125 A41 2.15449 -0.00000 0.00000 -0.00000 -0.00000 2.15449 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10155 -0.00001 0.00000 -0.00001 -0.00001 2.10154 A44 2.24940 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07071 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09711 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07479 0.00004 0.00000 0.00004 0.00004 2.07483 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13913 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08258 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14173 0.00001 0.00000 0.00001 0.00001 3.14174 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13923 -0.00002 0.00000 -0.00002 -0.00002 3.13922 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12031 -0.00000 0.00000 -0.00000 -0.00000 -3.12031 D5 1.24723 -0.00003 0.00000 -0.00003 -0.00003 1.24720 D6 -0.85461 -0.00001 0.00000 -0.00001 -0.00001 -0.85462 D7 -2.95506 -0.00001 0.00000 -0.00001 -0.00001 -2.95507 D8 0.00695 0.00001 0.00000 0.00001 0.00001 0.00696 D9 3.06512 -0.00009 0.00000 -0.00010 -0.00010 3.06502 D10 -0.00868 -0.00001 0.00000 -0.00001 -0.00001 -0.00869 D11 -3.13203 -0.00004 0.00000 -0.00005 -0.00005 -3.13208 D12 -3.05940 0.00010 0.00000 0.00011 0.00011 -3.05929 D13 0.10043 0.00007 0.00000 0.00007 0.00007 0.10051 D14 -1.42868 0.00012 0.00000 0.00013 0.00013 -1.42855 D15 2.71819 0.00011 0.00000 0.00012 0.00012 2.71831 D16 0.67879 0.00011 0.00000 0.00012 0.00012 0.67891 D17 1.61250 -0.00000 0.00000 -0.00000 -0.00000 1.61250 D18 -0.52382 -0.00001 0.00000 -0.00001 -0.00001 -0.52383 D19 -2.56321 -0.00001 0.00000 -0.00001 -0.00001 -2.56323 D20 -0.00331 -0.00001 0.00000 -0.00001 -0.00001 -0.00331 D21 3.12932 -0.00001 0.00000 -0.00001 -0.00001 3.12931 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13406 0.00001 0.00000 0.00001 0.00001 -3.13406 D24 0.00608 0.00001 0.00000 0.00001 0.00001 0.00609 D25 3.12845 0.00004 0.00000 0.00004 0.00004 3.12849 D26 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D27 3.13934 0.00002 0.00000 0.00002 0.00002 3.13936 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 1.12586 0.00010 0.00000 0.00010 0.00010 1.12597 D31 -3.04325 0.00008 0.00000 0.00009 0.00009 -3.04316 D32 -0.92119 0.00009 0.00000 0.00009 0.00009 -0.92109 D33 -3.04970 0.00010 0.00000 0.00010 0.00010 -3.04960 D34 -0.93563 0.00008 0.00000 0.00009 0.00009 -0.93554 D35 1.18643 0.00009 0.00000 0.00010 0.00010 1.18653 D36 -0.96445 0.00009 0.00000 0.00009 0.00009 -0.96436 D37 1.14962 0.00008 0.00000 0.00008 0.00008 1.14970 D38 -3.01150 0.00008 0.00000 0.00009 0.00009 -3.01141 D39 -1.00559 -0.00003 0.00000 -0.00003 -0.00003 -1.00562 D40 1.13286 -0.00002 0.00000 -0.00002 -0.00002 1.13284 D41 -3.09065 -0.00003 0.00000 -0.00003 -0.00003 -3.09067 D42 -3.11245 -0.00002 0.00000 -0.00002 -0.00002 -3.11247 D43 -0.97401 -0.00001 0.00000 -0.00001 -0.00001 -0.97402 D44 1.08568 -0.00002 0.00000 -0.00002 -0.00002 1.08566 D45 1.05520 -0.00003 0.00000 -0.00003 -0.00003 1.05517 D46 -3.08954 -0.00002 0.00000 -0.00002 -0.00002 -3.08956 D47 -1.02985 -0.00003 0.00000 -0.00003 -0.00003 -1.02989 D48 -0.01005 0.00005 0.00000 0.00005 0.00005 -0.01000 D49 -3.11918 0.00006 0.00000 0.00006 0.00006 -3.11912 D50 2.06761 0.00006 0.00000 0.00006 0.00006 2.06767 D51 -1.04151 0.00007 0.00000 0.00007 0.00007 -1.04145 D52 -2.10798 0.00006 0.00000 0.00006 0.00006 -2.10793 D53 1.06607 0.00006 0.00000 0.00007 0.00007 1.06614 D54 1.01779 0.00001 0.00000 0.00001 0.00001 1.01780 D55 3.11427 0.00001 0.00000 0.00001 0.00001 3.11428 D56 -1.07524 0.00001 0.00000 0.00001 0.00001 -1.07523 D57 -1.12224 0.00001 0.00000 0.00002 0.00002 -1.12223 D58 0.97424 0.00001 0.00000 0.00001 0.00001 0.97425 D59 3.06791 0.00001 0.00000 0.00001 0.00001 3.06792 D60 3.08945 0.00001 0.00000 0.00001 0.00001 3.08946 D61 -1.09726 0.00001 0.00000 0.00001 0.00001 -1.09725 D62 0.99642 0.00001 0.00000 0.00001 0.00001 0.99642 D63 2.26685 0.00003 0.00000 0.00004 0.00004 2.26689 D64 -0.87712 0.00002 0.00000 0.00002 0.00002 -0.87710 D65 -1.86900 0.00004 0.00000 0.00004 0.00004 -1.86896 D66 1.27020 0.00002 0.00000 0.00003 0.00003 1.27023 D67 0.21166 0.00004 0.00000 0.00005 0.00005 0.21171 D68 -2.93231 0.00003 0.00000 0.00003 0.00003 -2.93228 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D71 3.11494 0.00001 0.00000 0.00001 0.00001 3.11495 D72 -0.01763 0.00001 0.00000 0.00001 0.00001 -0.01763 D73 3.00755 0.00001 0.00000 0.00001 0.00001 3.00755 D74 -0.13480 0.00000 0.00000 0.00000 0.00000 -0.13480 D75 -0.14352 0.00001 0.00000 0.00001 0.00001 -0.14352 D76 2.99732 0.00000 0.00000 0.00000 0.00000 2.99732 D77 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D78 -0.01628 0.00000 0.00000 0.00001 0.00001 -0.01628 D79 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D80 3.12605 0.00001 0.00000 0.00001 0.00001 3.12606 D81 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D82 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D83 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D84 3.13838 -0.00001 0.00000 -0.00001 -0.00001 3.13838 D85 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D86 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D87 -3.12780 -0.00001 0.00000 -0.00001 -0.00001 -3.12781 D88 0.00865 -0.00000 0.00000 -0.00000 -0.00000 0.00865 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D95 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.11626 0.00001 0.00000 0.00001 0.00001 -3.11625 D102 0.02321 0.00000 0.00000 0.00000 0.00000 0.02321 D103 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D104 3.13404 -0.00001 0.00000 -0.00001 -0.00001 3.13404 D105 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D106 3.11622 -0.00001 0.00000 -0.00001 -0.00001 3.11622 D107 -3.11136 0.00000 0.00000 0.00000 0.00000 -3.11136 D108 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D109 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D110 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D111 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D112 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D113 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13783 D114 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D115 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D116 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D117 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D119 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D120 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D121 3.11553 -0.00000 0.00000 -0.00000 -0.00000 3.11552 D122 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D123 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D124 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031588 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.689034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898315 8.119096 6.742697 2 9 0 -1.896772 10.869422 2.930890 3 9 0 2.410241 9.418023 -0.036772 4 8 0 1.156631 8.360641 4.466140 5 7 0 1.098636 11.261661 4.974588 6 7 0 2.324537 11.016410 5.506753 7 7 0 2.374752 12.868528 4.184331 8 7 0 -0.471365 7.314032 6.519591 9 7 0 3.597205 3.991061 12.065532 10 6 0 3.042393 12.010367 5.000343 11 6 0 1.153551 12.358190 4.190822 12 6 0 -0.011609 10.357913 5.182904 13 6 0 0.015944 9.149972 4.211464 14 6 0 -1.285099 8.304921 4.403641 15 6 0 -1.282602 7.077586 3.493017 16 6 0 -1.428407 7.886178 5.836979 17 6 0 -2.151567 7.398280 8.104486 18 6 0 -0.858044 7.032878 7.813084 19 6 0 2.833477 4.513030 11.338844 20 6 0 0.086171 6.389534 8.727699 21 6 0 -0.213044 6.232450 10.090774 22 6 0 0.680770 5.617938 10.949474 23 6 0 1.909039 5.144615 10.459361 24 6 0 2.221278 5.298978 9.099990 25 6 0 1.317572 5.914277 8.250005 26 6 0 0.129316 9.639067 2.777030 27 6 0 1.231006 9.291926 1.993153 28 6 0 1.334870 9.770683 0.696080 29 6 0 0.377913 10.596878 0.126642 30 6 0 -0.722521 10.954369 0.898374 31 6 0 -0.824070 10.475211 2.194298 32 1 0 4.091265 12.120748 5.239779 33 1 0 0.286765 12.743910 3.670766 34 1 0 0.996004 7.913430 5.316947 35 1 0 -2.137784 8.940053 4.145766 36 1 0 -2.701182 7.270571 9.025904 37 1 0 -1.151898 6.603743 10.489207 38 1 0 0.439831 5.503938 12.000877 39 1 0 3.169345 4.933613 8.719843 40 1 0 1.556896 6.028057 7.198339 41 1 0 2.001198 8.651137 2.403145 42 1 0 0.494660 10.951426 -0.890767 43 1 0 -1.499295 11.602857 0.509786 44 1 0 -0.934750 10.928958 5.063498 45 1 0 0.040787 9.997751 6.212939 46 1 0 -0.408536 6.454819 3.697672 47 1 0 -2.180901 6.477012 3.651930 48 1 0 -1.253650 7.376875 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805960 0.000000 3 F 8.707995 5.428070 0.000000 4 O 4.656571 4.239604 4.792265 0.000000 5 N 5.383079 3.647330 5.498457 2.945810 0.000000 6 N 6.099194 4.947335 5.769996 3.082205 1.358743 7 N 7.543711 4.879903 5.452059 4.678063 2.198863 8 N 2.566708 5.248939 7.464337 2.821777 4.520588 9 N 9.357618 12.686107 13.316402 9.099472 10.458774 10 C 7.312305 5.475375 5.700209 4.142700 2.083126 11 C 6.395280 3.620543 5.300604 4.007020 1.348956 12 C 3.972194 2.981115 5.830418 2.422320 1.446651 13 C 3.995341 2.873128 4.883853 1.410344 2.492751 14 C 2.847487 3.019902 5.883180 2.443165 3.840635 15 C 3.775672 3.882166 5.619087 2.922851 5.037045 16 C 1.742184 4.190998 7.182111 2.964243 4.303899 17 C 1.712214 6.235370 9.548275 5.010777 5.940185 18 C 2.547215 6.295541 8.831243 4.126004 5.456029 19 C 8.184236 11.553037 12.395270 8.052949 9.437025 20 C 3.979796 7.589760 9.559760 4.815811 6.232860 21 C 4.688255 8.694849 10.936028 6.167798 7.293067 22 C 6.063218 9.925699 11.752843 7.055671 8.229550 23 C 6.765484 10.194875 11.343810 6.843072 8.255770 24 C 6.302391 9.276097 10.024104 5.655070 7.337087 25 C 4.990682 7.948487 9.063158 4.508684 6.274615 26 C 5.215685 2.375391 3.628907 2.354323 2.898560 27 C 6.401952 3.626409 2.350977 2.643575 3.575798 28 C 7.563675 4.079843 1.348282 4.029062 4.537009 29 C 7.787506 3.621088 2.355156 4.943520 4.946105 30 C 6.850471 2.348873 3.612348 4.794537 4.475104 31 C 5.526455 1.359655 4.068917 3.681827 3.470636 32 H 8.193059 6.538606 6.162187 4.832080 3.124770 33 H 6.400812 2.971356 5.414473 4.538979 2.134514 34 H 4.152202 4.774862 5.738134 0.974511 3.367252 35 H 2.827796 2.292700 6.197307 3.360287 4.068319 36 H 2.443745 7.123763 10.624044 6.071444 6.839633 37 H 4.402568 8.710856 11.463213 6.685308 7.561225 38 H 6.755052 10.794109 12.810448 8.089921 9.107916 39 H 7.132525 9.716550 9.867344 5.821471 7.639304 40 H 4.942566 7.319683 8.035354 3.614703 5.704883 41 H 6.566583 4.515914 2.590101 2.248028 3.773827 42 H 8.820666 4.508962 2.598092 5.987221 5.904525 43 H 7.276196 2.560793 4.511839 5.763562 5.176883 44 H 3.817149 2.340309 6.283681 3.365555 2.062342 45 H 3.528216 3.909704 6.708896 2.641315 2.061559 46 H 4.270948 4.721390 5.538245 2.583109 5.196904 47 H 3.572669 4.460257 6.582907 3.917923 5.949592 48 H 4.663777 3.584744 4.871886 3.297564 5.199829 6 7 8 9 10 6 N 0.000000 7 N 2.276327 0.000000 8 N 4.748738 6.663801 0.000000 9 N 9.694987 11.933865 7.638904 0.000000 10 C 1.326544 1.359433 6.058893 10.702055 0.000000 11 C 2.214330 1.323563 5.788528 11.746972 2.084233 12 C 2.448689 3.604865 3.356088 10.046438 3.477191 13 C 3.238976 4.403677 2.989247 10.056150 4.238347 14 C 4.647418 5.853982 2.474119 10.057377 5.728312 15 C 5.707970 6.883978 3.142318 10.335722 6.731265 16 C 4.898162 6.482212 1.307379 8.900763 6.139783 17 C 6.314633 8.110413 2.311291 7.768359 7.608172 18 C 5.596115 7.594315 1.379018 6.869149 6.921005 19 C 8.750214 11.009624 6.480185 1.176353 9.819894 20 C 6.065703 8.237545 2.457902 5.405660 7.363844 21 C 7.094987 9.253123 3.740307 4.841641 8.360305 22 C 7.840197 10.060208 4.881395 3.521066 9.046136 23 C 7.692784 9.962515 5.088662 2.600072 8.844429 24 C 6.753594 9.026923 4.239013 3.521116 7.907217 25 C 5.879725 8.124588 2.855510 4.842905 7.120226 26 C 3.763968 4.177547 4.446725 11.410630 4.364882 27 C 4.063871 4.347585 5.224823 11.625441 4.440072 28 C 5.066938 4.779738 6.573500 12.953248 5.143783 29 C 5.736806 5.060888 7.236584 14.019192 5.731523 30 C 5.524995 4.904550 6.701732 13.851104 5.667085 31 C 4.602063 4.463257 5.368949 12.610834 5.017980 32 H 2.100515 2.149316 6.749818 10.626703 1.081502 33 H 3.241546 2.153827 6.178523 12.571534 3.146322 34 H 3.380755 5.266569 1.989674 8.227674 4.590516 35 H 5.106452 5.983091 3.325047 10.959256 6.082052 36 H 7.188434 8.974579 3.354933 7.724260 8.465191 37 H 7.508800 9.562230 4.089680 5.644898 8.772189 38 H 8.724282 10.912355 5.843904 3.501712 9.905273 39 H 6.930950 9.174155 4.874656 3.502157 7.995702 40 H 5.323007 7.519653 2.495651 5.657011 6.544152 41 H 3.915540 4.593316 4.984632 10.845518 4.371951 42 H 6.654393 5.741659 8.311272 15.031239 6.505188 43 H 6.319438 5.487481 7.454423 14.746152 6.399851 44 H 3.290452 3.935437 3.924618 10.849032 4.122026 45 H 2.598438 4.219479 2.749306 9.109406 3.811909 46 H 5.616990 7.008508 2.950495 9.598809 6.668581 47 H 6.659240 7.866950 3.441888 10.505006 7.727809 48 H 5.953288 6.808734 4.152315 11.296223 6.816873 11 12 13 14 15 11 C 0.000000 12 C 2.518518 0.000000 13 C 3.404004 1.550347 0.000000 14 C 4.735113 2.538465 1.563251 0.000000 15 C 5.857179 3.902779 2.548955 1.528265 0.000000 16 C 5.419892 2.923115 2.515079 1.500113 2.483796 17 C 7.130307 4.677018 4.787708 3.907559 4.703573 18 C 6.747314 4.323212 4.268208 3.663983 4.341109 19 C 10.745367 8.952809 8.957637 8.912808 9.223668 20 C 7.572807 5.321952 5.293517 4.924080 5.454251 21 C 8.614042 6.414610 6.567393 6.147188 6.737107 22 C 9.556877 7.496672 7.636625 7.343872 7.847558 23 C 9.586501 7.662138 7.659171 7.540676 7.902714 24 C 8.664436 6.776590 6.602373 6.586810 6.846807 25 C 7.617603 5.560551 5.336081 5.223369 5.544648 26 C 3.231330 2.514921 1.519759 2.535030 3.011201 27 C 3.773291 3.585378 2.533265 3.621521 3.670302 28 C 4.352160 4.721169 3.805625 4.770609 4.682605 29 C 4.496820 5.076870 4.348601 5.129463 5.145406 30 C 4.041110 4.383874 3.844183 4.429781 4.698436 31 C 3.382707 3.099293 2.555551 3.131118 3.666166 32 H 3.128394 4.465915 5.146959 6.645671 7.573843 33 H 1.081923 2.840522 3.644460 4.765762 5.882324 34 H 4.587904 2.647404 1.926563 2.488136 3.036017 35 H 4.745374 2.758006 2.164931 1.094059 2.150861 36 H 8.007550 5.615527 5.838985 4.943732 5.715108 37 H 8.837330 6.599311 6.874386 6.320274 7.013436 38 H 10.415715 8.381505 8.610934 8.278821 8.821951 39 H 8.927475 7.214669 6.931601 7.059560 7.192785 40 H 7.019860 5.026913 4.587190 4.590358 4.784734 41 H 4.201969 3.832955 2.731317 3.862848 3.800950 42 H 5.313725 6.123565 5.432050 6.180800 6.114152 43 H 4.599799 5.059755 4.692016 5.107286 5.424454 44 H 2.676802 1.092034 2.189651 2.728319 4.173785 45 H 3.301344 1.092445 2.173763 2.810196 4.204366 46 H 6.126427 4.194951 2.776331 2.165556 1.092572 47 H 6.782126 4.702245 3.504843 2.169973 1.092193 48 H 5.802249 4.235702 2.808262 2.170216 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226752 1.375368 0.000000 19 C 7.733842 6.605786 5.692798 0.000000 20 C 3.590286 2.532476 1.463542 4.229307 0.000000 21 C 4.722997 3.010377 2.498916 3.714213 1.404343 22 C 5.977554 4.391550 3.769211 2.450832 2.425942 23 C 6.326225 5.207011 4.269083 1.423719 2.805588 24 C 5.537242 4.951754 3.760952 2.450504 2.426231 25 C 4.153491 3.776025 2.485050 3.715157 1.403713 26 C 3.855179 6.213320 5.755774 10.338926 6.780249 27 C 4.880943 7.237133 6.583238 10.618272 7.422172 28 C 6.133181 8.524555 7.934494 11.964831 8.803314 29 C 6.574088 8.959648 8.562188 12.990630 9.579407 30 C 5.856781 8.161862 7.950451 12.772603 9.098902 31 C 4.509705 6.794121 6.589504 11.512948 7.759293 32 H 6.982478 8.335539 7.550098 9.831480 7.813653 33 H 5.588546 7.360645 7.147396 11.533974 8.123478 34 H 2.479706 4.235913 3.231650 7.155576 3.844904 35 H 2.115199 4.248379 4.327155 9.800630 5.696072 36 H 3.488291 1.080462 2.219141 6.601983 2.938450 37 H 4.833666 2.705092 2.726195 4.579976 2.163703 38 H 6.867242 5.048340 4.643247 2.673898 3.409259 39 H 6.178015 5.896215 4.631305 2.673736 3.409653 40 H 3.770670 4.056022 2.686915 4.590070 2.152357 41 H 4.913102 7.163826 6.329413 9.882476 6.984423 42 H 7.639142 10.027061 9.640635 14.017360 10.653291 43 H 6.495977 8.705366 8.639101 13.649434 9.860352 44 H 3.178125 4.816009 4.769229 9.733634 5.922417 45 H 2.599733 3.891223 3.486951 8.009756 4.398330 46 H 2.768675 4.832006 4.180051 8.524594 5.054717 47 H 2.706739 4.546961 4.401607 9.385620 5.559739 48 H 3.437299 5.733162 5.396493 10.200882 6.502194 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412981 1.404596 0.000000 24 C 2.789077 2.428064 1.403286 0.000000 25 C 2.415047 2.789349 2.413186 1.384830 0.000000 26 C 8.075463 9.124824 9.076657 7.949370 6.726028 27 C 8.775942 9.696218 9.451803 8.211662 7.110851 28 C 10.157530 11.081753 10.819049 9.560731 8.481388 29 C 10.894099 11.917016 11.782894 10.582377 9.423308 30 C 10.346802 11.466095 11.493076 10.388258 9.143903 31 C 8.984916 10.124760 10.207664 9.151836 7.877838 32 H 8.759640 9.301540 8.981791 8.058202 7.434723 33 H 9.157807 10.193837 10.318240 9.415191 8.287091 34 H 5.203549 6.090486 5.911378 4.758999 3.564105 35 H 6.810203 8.079056 8.404975 7.536789 6.159511 36 H 2.898702 4.227164 5.275284 5.303139 4.311837 37 H 1.085381 2.131274 3.391059 3.874358 3.404066 38 H 2.146035 1.084663 2.159620 3.410382 3.873996 39 H 3.873886 3.410654 2.158429 1.084820 2.147444 40 H 3.397153 3.873862 3.396871 2.142250 1.084538 41 H 8.357785 9.164255 8.786740 7.492205 6.491804 42 H 11.973464 12.987380 12.827506 11.608040 10.469181 43 H 11.058529 12.229433 12.341785 11.285972 10.010278 44 H 6.917482 8.090832 8.406015 7.612520 6.354038 45 H 5.411056 6.482832 6.713821 5.930267 4.738626 46 H 6.399955 7.380758 7.266926 6.118572 4.898506 47 H 6.737283 7.885513 8.052577 7.102696 5.805021 48 H 7.803496 8.900056 8.902910 7.792308 6.517818 26 27 28 29 30 26 C 0.000000 27 C 1.395956 0.000000 28 C 2.408535 1.386505 0.000000 29 C 2.829092 2.431981 1.386587 0.000000 30 C 2.446425 2.789001 2.382204 1.390800 0.000000 31 C 1.395586 2.379908 2.720669 2.394737 1.385396 32 H 5.284024 5.169516 5.810828 6.500409 6.586408 33 H 3.234750 3.952490 4.334439 4.144740 3.450691 34 H 3.190634 3.605979 4.991657 5.875559 5.632444 35 H 2.738941 4.013266 4.964837 5.022664 4.075045 36 H 7.257404 8.307080 9.587818 9.987092 9.140143 37 H 8.386440 9.224288 10.588620 11.210183 10.540227 38 H 10.113113 10.729834 12.116297 12.920500 12.422714 39 H 8.167012 8.246236 9.546901 10.663384 10.609971 40 H 5.884331 6.152480 7.505726 8.501355 8.315880 41 H 2.149358 1.082543 2.147428 3.406380 3.871416 42 H 3.912608 3.407806 2.148997 1.083723 2.163924 43 H 3.413099 3.872380 3.379949 2.163955 1.083935 44 H 2.832665 4.098462 5.056394 5.119170 4.170604 45 H 3.455714 4.440879 5.671151 6.124999 5.453655 46 H 3.358020 3.693597 4.800414 5.525162 5.308541 47 H 4.012623 4.724023 5.652076 5.995705 5.454876 48 H 2.672503 3.168991 3.934386 4.288570 3.932391 31 32 33 34 35 31 C 0.000000 32 H 6.011927 0.000000 33 H 2.925903 4.162253 0.000000 34 H 4.430161 5.223803 5.152326 0.000000 35 H 2.809053 7.079176 4.535790 3.499464 0.000000 36 H 7.775867 9.164950 8.219658 5.276250 5.188481 37 H 9.159763 9.245788 9.287763 5.751611 6.831512 38 H 11.067068 10.140394 11.037725 7.126703 8.952863 39 H 9.446661 8.038389 9.736693 5.018209 8.070896 40 H 7.105393 6.883304 7.691534 2.721924 5.607904 41 H 3.369422 4.945005 4.614861 3.169365 4.500153 42 H 3.388725 7.203227 4.905487 6.929393 6.028436 43 H 2.136608 7.341349 3.805760 6.553410 4.551763 44 H 2.906965 5.168390 2.593424 3.589631 2.499053 45 H 4.138287 4.675525 3.750272 2.461632 3.184038 46 H 4.312349 7.397909 6.327467 2.592746 3.060633 47 H 4.466685 8.585633 6.735261 3.863717 2.512430 48 H 3.137775 7.674592 5.717300 3.689647 2.475407 36 37 38 39 40 36 H 0.000000 37 H 2.232979 0.000000 38 H 4.673052 2.455263 0.000000 39 H 6.325989 4.959145 4.305891 0.000000 40 H 4.797402 4.301022 4.958518 2.472402 0.000000 41 H 8.238889 8.917300 10.220528 7.421942 5.483780 42 H 11.049999 12.292978 13.995450 11.650401 9.528985 43 H 9.630032 11.166946 13.153030 11.562009 9.227971 44 H 5.674922 6.942115 8.913335 8.133672 5.897854 45 H 4.782121 5.588225 7.338516 6.458943 4.362118 46 H 5.857622 6.833718 8.400423 6.351180 4.037291 47 H 5.457108 6.915437 8.804545 7.529339 5.172012 48 H 6.741878 8.084786 9.886642 8.058677 5.686840 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954887 2.522254 0.000000 44 H 4.570092 6.123478 4.637795 0.000000 45 H 4.491227 7.181792 6.121615 1.772014 0.000000 46 H 3.508053 6.487605 6.152615 4.707473 4.368160 47 H 4.876088 6.914847 6.050781 4.833761 4.887767 48 H 3.495612 5.190579 4.653296 4.426131 4.771128 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772238 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395313 0.0703370 0.0646654 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2683779110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000518 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2903 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2903 2409. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976069 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014019 -0.000044460 0.000008589 2 9 -0.000001553 -0.000000969 0.000002455 3 9 -0.000001725 0.000001599 0.000000458 4 8 -0.000055653 -0.000049836 0.000092463 5 7 -0.000187324 0.000306021 0.000323759 6 7 0.000046278 -0.000086153 -0.000142818 7 7 0.000004553 -0.000016802 -0.000024756 8 7 0.000012754 0.000029241 0.000006002 9 7 -0.010070727 0.006882860 -0.009578926 10 6 0.000012787 -0.000035145 -0.000047290 11 6 0.000007701 -0.000009213 -0.000017803 12 6 0.000002555 -0.000087401 -0.000189566 13 6 0.000043524 0.000028950 0.000001627 14 6 -0.000015598 -0.000040156 -0.000112536 15 6 -0.000039407 0.000014226 -0.000019397 16 6 0.000047515 0.000009018 0.000014616 17 6 -0.000019054 -0.000002609 -0.000002994 18 6 0.000026645 -0.000008444 0.000003707 19 6 0.009803948 -0.006691599 0.009317859 20 6 -0.000039303 0.000032992 -0.000036689 21 6 0.000031002 -0.000033501 0.000074829 22 6 -0.000192220 0.000081366 0.000066504 23 6 0.000334156 -0.000234541 0.000321914 24 6 0.000043657 0.000033295 -0.000217856 25 6 0.000075902 -0.000033294 0.000024048 26 6 0.000087189 -0.000056361 -0.000011525 27 6 -0.000042595 -0.000069882 -0.000026736 28 6 0.000000821 0.000003461 0.000000814 29 6 0.000000253 0.000003563 0.000001778 30 6 -0.000002562 -0.000000292 0.000000447 31 6 0.000042798 0.000065514 0.000024065 32 1 -0.000002480 0.000005859 0.000005749 33 1 0.000001473 -0.000005106 -0.000006341 34 1 0.000015901 0.000025002 0.000010424 35 1 0.000006084 0.000036213 0.000059865 36 1 0.000002762 0.000010165 0.000005354 37 1 0.000003797 -0.000015804 0.000004750 38 1 0.000003631 0.000003076 -0.000007443 39 1 -0.000007248 0.000000590 -0.000000293 40 1 0.000004738 -0.000009023 0.000003415 41 1 0.000002334 0.000005461 0.000000838 42 1 -0.000004898 -0.000004260 -0.000001782 43 1 -0.000000489 0.000001918 0.000001402 44 1 -0.000058913 -0.000086573 0.000051549 45 1 0.000093154 0.000041269 0.000010351 46 1 -0.000008202 -0.000007397 0.000011467 47 1 -0.000007166 0.000006932 -0.000009189 48 1 0.000013226 0.000000229 0.000002843 ------------------------------------------------------------------- Cartesian Forces: Max 0.010070727 RMS 0.001804823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510558 RMS 0.000962776 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315863 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00001 0.00000 0.00005 0.00005 3.29230 R2 3.23562 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56938 0.00000 0.00000 0.00000 0.00000 2.56938 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56765 0.00000 0.00000 0.00000 0.00000 2.56766 R8 2.54916 0.00000 0.00000 0.00001 0.00001 2.54916 R9 2.73377 -0.00000 0.00000 -0.00001 -0.00001 2.73377 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.50117 -0.00000 0.00000 -0.00001 -0.00001 2.50117 R13 2.47059 -0.00001 0.00000 -0.00004 -0.00004 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60595 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R18 2.92973 0.00000 0.00000 0.00001 0.00001 2.92974 R19 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87193 -0.00000 0.00000 -0.00000 -0.00000 2.87192 R23 2.88800 -0.00000 0.00000 -0.00001 -0.00001 2.88800 R24 2.83480 0.00000 0.00000 0.00000 0.00000 2.83481 R25 2.06747 0.00000 0.00000 0.00001 0.00001 2.06748 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63727 -0.00000 0.00000 -0.00000 -0.00000 2.63727 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A4 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A5 2.24302 -0.00001 0.00000 -0.00003 -0.00003 2.24299 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95379 -0.00001 0.00000 -0.00004 -0.00004 1.95375 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21351 0.00000 0.00000 0.00000 0.00000 2.21352 A15 1.96370 0.00000 0.00000 0.00001 0.00001 1.96372 A16 1.88215 -0.00001 0.00000 -0.00002 -0.00002 1.88213 A17 1.88065 0.00001 0.00000 0.00003 0.00003 1.88068 A18 1.93257 0.00001 0.00000 0.00002 0.00002 1.93260 A19 1.91036 -0.00001 0.00000 -0.00003 -0.00003 1.91033 A20 1.89235 -0.00000 0.00000 -0.00001 -0.00001 1.89234 A21 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86525 -0.00000 0.00000 -0.00001 -0.00001 1.86524 A24 1.90642 -0.00001 0.00000 -0.00002 -0.00002 1.90641 A25 1.91983 0.00002 0.00000 0.00005 0.00005 1.91988 A26 1.93060 -0.00001 0.00000 -0.00003 -0.00003 1.93057 A27 1.93855 0.00000 0.00000 0.00001 0.00001 1.93856 A28 1.92609 0.00001 0.00000 0.00002 0.00002 1.92611 A29 1.88163 -0.00001 0.00000 -0.00002 -0.00002 1.88161 A30 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A31 1.90397 0.00000 0.00000 0.00002 0.00002 1.90399 A32 1.88894 -0.00001 0.00000 -0.00002 -0.00002 1.88892 A33 1.92565 -0.00000 0.00000 -0.00000 -0.00000 1.92565 A34 1.93217 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00000 -0.00000 1.93159 A36 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A37 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98744 0.00000 0.00000 0.00001 0.00001 1.98745 A40 2.14125 -0.00001 0.00000 -0.00004 -0.00004 2.14122 A41 2.15449 0.00001 0.00000 0.00002 0.00002 2.15451 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93209 A43 2.10154 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07071 0.00004 0.00000 0.00013 0.00013 2.07084 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09710 0.00001 0.00000 0.00002 0.00002 2.09712 A53 2.07483 -0.00001 0.00000 -0.00004 -0.00004 2.07478 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 0.00000 -0.00002 -0.00002 2.09753 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08066 0.00001 0.00000 0.00002 0.00002 2.08067 A65 2.09184 -0.00001 0.00000 -0.00004 -0.00004 2.09181 A66 2.10465 0.00000 0.00000 0.00001 0.00001 2.10466 A67 2.13645 -0.00000 0.00000 -0.00001 -0.00001 2.13644 A68 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A69 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A70 2.08980 0.00000 0.00000 0.00000 0.00000 2.08981 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13913 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A79 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07884 -0.00000 0.00000 -0.00001 -0.00001 2.07883 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A84 3.14155 -0.00001 0.00000 -0.00004 -0.00004 3.14151 A85 3.14174 0.00000 0.00000 0.00000 0.00000 3.14175 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 3.13922 -0.00001 0.00000 -0.00004 -0.00004 3.13917 D3 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D4 -3.12031 -0.00001 0.00000 -0.00002 -0.00002 -3.12033 D5 1.24720 -0.00003 0.00000 -0.00008 -0.00008 1.24712 D6 -0.85462 -0.00002 0.00000 -0.00006 -0.00006 -0.85469 D7 -2.95507 -0.00001 0.00000 -0.00003 -0.00003 -2.95510 D8 0.00696 0.00001 0.00000 0.00004 0.00004 0.00700 D9 3.06502 -0.00009 0.00000 -0.00030 -0.00030 3.06472 D10 -0.00869 -0.00001 0.00000 -0.00004 -0.00004 -0.00873 D11 -3.13208 -0.00004 0.00000 -0.00014 -0.00014 -3.13222 D12 -3.05929 0.00010 0.00000 0.00032 0.00032 -3.05897 D13 0.10051 0.00007 0.00000 0.00022 0.00022 0.10073 D14 -1.42855 0.00012 0.00000 0.00039 0.00039 -1.42817 D15 2.71831 0.00011 0.00000 0.00036 0.00036 2.71867 D16 0.67891 0.00011 0.00000 0.00037 0.00037 0.67928 D17 1.61250 -0.00000 0.00000 -0.00001 -0.00001 1.61248 D18 -0.52383 -0.00001 0.00000 -0.00004 -0.00004 -0.52387 D19 -2.56323 -0.00001 0.00000 -0.00003 -0.00003 -2.56325 D20 -0.00331 -0.00001 0.00000 -0.00002 -0.00002 -0.00334 D21 3.12931 -0.00001 0.00000 -0.00004 -0.00004 3.12927 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13406 0.00001 0.00000 0.00002 0.00002 -3.13404 D24 0.00609 0.00001 0.00000 0.00002 0.00002 0.00611 D25 3.12849 0.00004 0.00000 0.00013 0.00013 3.12861 D26 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D27 3.13936 0.00001 0.00000 0.00005 0.00005 3.13941 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 1.12597 0.00009 0.00000 0.00029 0.00029 1.12626 D31 -3.04316 0.00009 0.00000 0.00029 0.00029 -3.04287 D32 -0.92109 0.00009 0.00000 0.00027 0.00027 -0.92082 D33 -3.04960 0.00009 0.00000 0.00030 0.00030 -3.04930 D34 -0.93554 0.00009 0.00000 0.00029 0.00029 -0.93525 D35 1.18653 0.00009 0.00000 0.00028 0.00028 1.18680 D36 -0.96436 0.00009 0.00000 0.00028 0.00028 -0.96408 D37 1.14970 0.00008 0.00000 0.00027 0.00027 1.14997 D38 -3.01141 0.00008 0.00000 0.00026 0.00026 -3.01116 D39 -1.00562 -0.00002 0.00000 -0.00006 -0.00006 -1.00568 D40 1.13284 -0.00001 0.00000 -0.00004 -0.00004 1.13279 D41 -3.09067 -0.00002 0.00000 -0.00007 -0.00007 -3.09075 D42 -3.11247 -0.00002 0.00000 -0.00005 -0.00005 -3.11253 D43 -0.97402 -0.00001 0.00000 -0.00003 -0.00003 -0.97405 D44 1.08566 -0.00002 0.00000 -0.00006 -0.00006 1.08559 D45 1.05517 -0.00003 0.00000 -0.00009 -0.00009 1.05508 D46 -3.08956 -0.00002 0.00000 -0.00007 -0.00007 -3.08963 D47 -1.02989 -0.00003 0.00000 -0.00010 -0.00010 -1.02998 D48 -0.01000 0.00005 0.00000 0.00016 0.00016 -0.00984 D49 -3.11912 0.00006 0.00000 0.00018 0.00018 -3.11894 D50 2.06767 0.00006 0.00000 0.00018 0.00018 2.06785 D51 -1.04145 0.00006 0.00000 0.00020 0.00020 -1.04124 D52 -2.10793 0.00005 0.00000 0.00017 0.00017 -2.10775 D53 1.06614 0.00006 0.00000 0.00019 0.00019 1.06633 D54 1.01780 0.00001 0.00000 0.00004 0.00004 1.01785 D55 3.11428 0.00001 0.00000 0.00004 0.00004 3.11432 D56 -1.07523 0.00001 0.00000 0.00005 0.00005 -1.07519 D57 -1.12223 0.00000 0.00000 0.00001 0.00001 -1.12221 D58 0.97425 0.00000 0.00000 0.00001 0.00001 0.97426 D59 3.06792 0.00000 0.00000 0.00001 0.00001 3.06794 D60 3.08946 0.00001 0.00000 0.00003 0.00003 3.08949 D61 -1.09725 0.00001 0.00000 0.00003 0.00003 -1.09722 D62 0.99642 0.00001 0.00000 0.00003 0.00003 0.99646 D63 2.26689 0.00003 0.00000 0.00011 0.00011 2.26700 D64 -0.87710 0.00002 0.00000 0.00006 0.00006 -0.87705 D65 -1.86896 0.00004 0.00000 0.00013 0.00013 -1.86883 D66 1.27023 0.00003 0.00000 0.00008 0.00008 1.27031 D67 0.21171 0.00004 0.00000 0.00014 0.00014 0.21184 D68 -2.93228 0.00003 0.00000 0.00008 0.00008 -2.93220 D69 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00830 D70 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D71 3.11495 0.00001 0.00000 0.00002 0.00002 3.11496 D72 -0.01763 0.00001 0.00000 0.00002 0.00002 -0.01761 D73 3.00755 0.00001 0.00000 0.00003 0.00003 3.00758 D74 -0.13480 0.00001 0.00000 0.00003 0.00003 -0.13477 D75 -0.14352 0.00001 0.00000 0.00003 0.00003 -0.14349 D76 2.99732 0.00001 0.00000 0.00003 0.00003 2.99735 D77 3.13631 0.00000 0.00000 0.00001 0.00001 3.13632 D78 -0.01628 0.00001 0.00000 0.00002 0.00002 -0.01626 D79 -0.00454 0.00000 0.00000 0.00002 0.00002 -0.00452 D80 3.12606 0.00001 0.00000 0.00002 0.00002 3.12608 D81 -3.13779 -0.00000 0.00000 -0.00001 -0.00001 -3.13780 D82 -0.00248 -0.00000 0.00000 -0.00001 -0.00001 -0.00249 D83 0.00306 -0.00000 0.00000 -0.00001 -0.00001 0.00305 D84 3.13838 -0.00000 0.00000 -0.00002 -0.00002 3.13836 D85 0.00293 -0.00000 0.00000 -0.00001 -0.00001 0.00292 D86 3.13938 -0.00000 0.00000 -0.00001 -0.00001 3.13938 D87 -3.12781 -0.00001 0.00000 -0.00002 -0.00002 -3.12782 D88 0.00865 -0.00000 0.00000 -0.00001 -0.00001 0.00863 D89 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D90 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00363 -0.00000 0.00000 -0.00001 -0.00001 0.00362 D92 -3.13627 -0.00000 0.00000 -0.00001 -0.00001 -3.13627 D93 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D94 0.00211 0.00000 0.00000 0.00001 0.00001 0.00211 D95 -0.00166 0.00000 0.00000 0.00001 0.00001 -0.00166 D96 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14118 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00423 D101 -3.11625 0.00001 0.00000 0.00002 0.00002 -3.11623 D102 0.02321 0.00000 0.00000 0.00000 0.00000 0.02321 D103 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D104 3.13404 -0.00001 0.00000 -0.00002 -0.00002 3.13402 D105 -0.00113 -0.00000 0.00000 -0.00002 -0.00002 -0.00115 D106 3.11622 -0.00001 0.00000 -0.00002 -0.00002 3.11620 D107 -3.11136 0.00000 0.00000 0.00001 0.00001 -3.11135 D108 0.00599 0.00000 0.00000 0.00000 0.00000 0.00600 D109 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D110 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D111 0.00235 0.00000 0.00000 0.00001 0.00001 0.00237 D112 -3.13820 0.00000 0.00000 0.00001 0.00001 -3.13818 D113 -3.13783 0.00000 0.00000 0.00001 0.00001 -3.13782 D114 0.00045 0.00000 0.00000 0.00001 0.00001 0.00046 D115 0.00272 0.00000 0.00000 0.00001 0.00001 0.00273 D116 3.14100 0.00000 0.00000 0.00001 0.00001 3.14101 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13427 -0.00000 0.00000 -0.00001 -0.00001 3.13426 D119 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D120 -0.00398 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D121 3.11552 -0.00000 0.00000 -0.00001 -0.00001 3.11552 D122 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D124 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031815 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.622215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897747 8.118471 6.743342 2 9 0 -1.896338 10.869393 2.931725 3 9 0 2.410070 9.417568 -0.036600 4 8 0 1.157112 8.360462 4.466559 5 7 0 1.098762 11.261678 4.974859 6 7 0 2.324997 11.016492 5.506290 7 7 0 2.374291 12.868680 4.183928 8 7 0 -0.470702 7.313686 6.520101 9 7 0 3.580369 4.002887 12.049038 10 6 0 3.042473 12.010537 4.999518 11 6 0 1.153141 12.358236 4.191091 12 6 0 -0.011195 10.357649 5.183467 13 6 0 0.016361 9.149735 4.211984 14 6 0 -1.284633 8.304615 4.404249 15 6 0 -1.282201 7.077340 3.493548 16 6 0 -1.427807 7.885777 5.837573 17 6 0 -2.150931 7.397646 8.105041 18 6 0 -0.857364 7.032406 7.813565 19 6 0 2.833814 4.513077 11.338674 20 6 0 0.086867 6.389119 8.728091 21 6 0 -0.212458 6.231906 10.091230 22 6 0 0.681248 5.617507 10.949904 23 6 0 1.909801 5.144299 10.459645 24 6 0 2.222154 5.298813 9.100038 25 6 0 1.318399 5.914036 8.250258 26 6 0 0.129580 9.638811 2.777534 27 6 0 1.231115 9.291557 1.993491 28 6 0 1.334842 9.770328 0.696411 29 6 0 0.377893 10.596638 0.127128 30 6 0 -0.722387 10.954240 0.899027 31 6 0 -0.823795 10.475071 2.194956 32 1 0 4.091468 12.121010 5.238372 33 1 0 0.286049 12.743842 3.671463 34 1 0 0.996614 7.913274 5.317394 35 1 0 -2.137360 8.939755 4.146515 36 1 0 -2.700515 7.269822 9.026465 37 1 0 -1.151375 6.603051 10.489625 38 1 0 0.440272 5.503407 12.001273 39 1 0 3.170248 4.933600 8.719852 40 1 0 1.557677 6.027948 7.198603 41 1 0 2.001304 8.650687 2.403361 42 1 0 0.494528 10.951187 -0.890294 43 1 0 -1.499144 11.602825 0.510566 44 1 0 -0.934500 10.928489 5.064372 45 1 0 0.041577 9.997436 6.213467 46 1 0 -0.408114 6.454567 3.698098 47 1 0 -2.180483 6.476747 3.652493 48 1 0 -1.253335 7.376700 2.442668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806123 0.000000 3 F 8.707938 5.428066 0.000000 4 O 4.656628 4.239577 4.792267 0.000000 5 N 5.383248 3.646767 5.498635 2.945984 0.000000 6 N 6.099662 4.946685 5.769526 3.082124 1.358745 7 N 7.543836 4.878877 5.452002 4.678187 2.198864 8 N 2.566723 5.248994 7.464282 2.821800 4.520799 9 N 9.330297 12.659725 13.294775 9.074945 10.435154 10 C 7.312682 5.474471 5.699641 4.142666 2.083126 11 C 6.395255 3.619666 5.301016 4.007255 1.348959 12 C 3.972318 2.980938 5.830556 2.422324 1.446647 13 C 3.995411 2.873100 4.883856 1.410345 2.492763 14 C 2.847481 3.020032 5.883080 2.443178 3.840623 15 C 3.775593 3.882329 5.618851 2.922910 5.037057 16 C 1.742208 4.191114 7.182032 2.964255 4.304013 17 C 1.712177 6.235467 9.548253 5.010860 5.940478 18 C 2.547171 6.295578 8.831207 4.126051 5.456319 19 C 8.183320 11.552224 12.394775 8.052308 9.436745 20 C 3.979675 7.589718 9.559738 4.815835 6.233178 21 C 4.688097 8.694841 10.936135 6.167933 7.293501 22 C 6.062936 9.925596 11.752981 7.055778 8.229954 23 C 6.765289 10.194753 11.343821 6.843050 8.256088 24 C 6.302212 9.275851 10.023852 5.654832 7.337224 25 C 4.990613 7.948389 9.063030 4.508591 6.274851 26 C 5.215724 2.375384 3.628903 2.354316 2.898490 27 C 6.401931 3.626405 2.350975 2.643574 3.575954 28 C 7.563651 4.079840 1.348280 4.029060 4.537066 29 C 7.787517 3.621089 2.355155 4.943514 4.945950 30 C 6.850533 2.348876 3.612347 4.794527 4.474763 31 C 5.526541 1.359657 4.068911 3.681813 3.470278 32 H 8.193557 6.537660 6.161252 4.831962 3.124769 33 H 6.400551 2.970452 5.415283 4.539267 2.134515 34 H 4.152286 4.774854 5.738119 0.974503 3.367428 35 H 2.827756 2.292882 6.197247 3.360291 4.068164 36 H 2.443718 7.123866 10.624031 6.071534 6.839951 37 H 4.402380 8.710826 11.463281 6.685426 7.561651 38 H 6.754759 10.793992 12.810588 8.090027 9.108336 39 H 7.132360 9.716293 9.867081 5.821219 7.639410 40 H 4.942505 7.319567 8.035190 3.614573 5.705048 41 H 6.566536 4.515910 2.590098 2.248038 3.774182 42 H 8.820670 4.508964 2.598092 5.987216 5.904365 43 H 7.276284 2.560800 4.511839 5.763549 5.176428 44 H 3.816999 2.340259 6.284023 3.365558 2.062324 45 H 3.528584 3.909687 6.708900 2.641171 2.061576 46 H 4.270873 4.721528 5.538006 2.583196 5.197028 47 H 3.572544 4.460446 6.582629 3.917988 5.949593 48 H 4.663702 3.584904 4.871596 3.297602 5.199750 6 7 8 9 10 6 N 0.000000 7 N 2.276329 0.000000 8 N 4.749159 6.664056 0.000000 9 N 9.673374 11.912887 7.611945 0.000000 10 C 1.326543 1.359435 6.059289 10.682113 0.000000 11 C 2.214333 1.323560 5.788665 11.723934 2.084232 12 C 2.448690 3.604844 3.356106 10.020898 3.477178 13 C 3.238797 4.403541 2.989266 10.030534 4.238131 14 C 4.647386 5.853798 2.474118 10.030749 5.728180 15 C 5.707883 6.883762 3.142358 10.309862 6.731062 16 C 4.898434 6.482269 1.307357 8.873610 6.139982 17 C 6.315337 8.110793 2.311331 7.741272 7.608842 18 C 5.596773 7.594731 1.379012 6.841834 6.921660 19 C 8.750428 11.009888 6.479342 1.149894 9.820405 20 C 6.066449 8.238108 2.457829 5.378415 7.364659 21 C 7.095958 9.253878 3.740307 4.815296 8.361381 22 C 7.841166 10.061030 4.881307 3.495712 9.047282 23 C 7.693554 9.963255 5.088520 2.572895 8.845404 24 C 6.754069 9.027412 4.238780 3.495823 7.907871 25 C 5.880277 8.125086 2.855406 4.816610 7.120890 26 C 3.763505 4.177168 4.446724 11.385621 4.364315 27 C 4.063464 4.347491 5.224783 11.601856 4.439602 28 C 5.066386 4.779437 6.573465 12.930116 5.143079 29 C 5.736103 5.060179 7.236574 13.995191 5.730557 30 C 5.524246 4.903577 6.701750 13.825982 5.666036 31 C 4.601408 4.462413 5.368977 12.585260 5.017096 32 H 2.100514 2.149316 6.750302 10.608973 1.081502 33 H 3.241548 2.153824 6.178512 12.547534 3.146321 34 H 3.380864 5.266763 1.989730 8.202558 4.590659 35 H 5.106315 5.982712 3.325021 10.932290 6.081775 36 H 7.189223 8.975022 3.354974 7.697942 8.465967 37 H 7.509810 9.562962 4.089674 5.619789 8.773286 38 H 8.725314 10.913229 5.843820 3.480525 9.906502 39 H 6.931306 9.174619 4.874446 3.481079 7.996265 40 H 5.323371 7.520023 2.495558 5.631951 6.544614 41 H 3.915351 4.593583 4.984570 10.822873 4.371802 42 H 6.653659 5.740908 8.311260 15.007585 6.504163 43 H 6.318631 5.486299 7.454457 14.720627 6.398687 44 H 3.290494 3.935431 3.924418 10.822826 4.122056 45 H 2.598573 4.219553 2.749358 9.083587 3.812037 46 H 5.616993 7.008470 2.950543 9.573763 6.668512 47 H 6.659218 7.866714 3.441946 10.478996 7.727650 48 H 5.953010 6.808341 4.152342 11.270743 6.816443 11 12 13 14 15 11 C 0.000000 12 C 2.518499 0.000000 13 C 3.403995 1.550353 0.000000 14 C 4.734978 2.538459 1.563259 0.000000 15 C 5.857075 3.902782 2.548968 1.528262 0.000000 16 C 5.419879 2.923148 2.515104 1.500114 2.483792 17 C 7.130452 4.677144 4.787783 3.907548 4.703525 18 C 6.747511 4.323269 4.268239 3.663948 4.341089 19 C 10.745190 8.952076 8.956916 8.911993 9.222962 20 C 7.573088 5.321955 5.293505 4.923998 5.454212 21 C 8.614431 6.414702 6.567467 6.147149 6.737100 22 C 9.557283 7.496680 7.636640 7.343762 7.847514 23 C 9.586876 7.662069 7.659106 7.540546 7.902660 24 C 8.664640 6.776370 6.602135 6.586565 6.846633 25 C 7.617864 5.560460 5.335982 5.223259 5.544609 26 C 3.231268 2.514967 1.519757 2.535010 3.011135 27 C 3.773599 3.585504 2.533270 3.621436 3.670108 28 C 4.352363 4.721274 3.805625 4.770537 4.682422 29 C 4.496669 5.076916 4.348596 5.129437 5.145305 30 C 4.040606 4.383850 3.844174 4.429809 4.698435 31 C 3.382180 3.099243 2.555539 3.131170 3.666205 32 H 3.128392 4.465904 5.146692 6.645531 7.573595 33 H 1.081921 2.840498 3.644516 4.765579 5.882202 34 H 4.588109 2.647373 1.926567 2.488186 3.036148 35 H 4.745039 2.757947 2.164923 1.094062 2.150872 36 H 8.007713 5.615670 5.839068 4.943723 5.715052 37 H 8.837674 6.599418 6.874444 6.320196 7.013355 38 H 10.416132 8.381525 8.610949 8.278699 8.821880 39 H 8.927688 7.214423 6.931354 7.059330 7.192647 40 H 7.020066 5.026773 4.587059 4.590246 4.784722 41 H 4.202532 3.833126 2.731330 3.862732 3.800702 42 H 5.313571 6.123612 5.432045 6.180772 6.114044 43 H 4.599078 5.059690 4.692004 5.107344 5.424506 44 H 2.676760 1.092032 2.189672 2.728198 4.173695 45 H 3.301357 1.092446 2.173744 2.810292 4.204439 46 H 6.126489 4.194986 2.776362 2.165551 1.092572 47 H 6.781965 4.702243 3.504856 2.169973 1.092192 48 H 5.802053 4.235676 2.808249 2.170208 1.093069 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226700 1.375381 0.000000 19 C 7.732957 6.604907 5.691942 0.000000 20 C 3.590169 2.532402 1.463471 4.228521 0.000000 21 C 4.722919 3.010244 2.498892 3.713524 1.404443 22 C 5.977381 4.391284 3.769070 2.450398 2.425928 23 C 6.326048 5.206849 4.268945 1.423001 2.805521 24 C 5.536991 4.951665 3.760822 2.450102 2.426223 25 C 4.153367 3.776034 2.485034 3.714496 1.403815 26 C 3.855180 6.213363 5.755780 10.338237 6.780225 27 C 4.880886 7.237139 6.583219 10.617672 7.422149 28 C 6.133132 8.524554 7.934473 11.964253 8.803289 29 C 6.574078 8.959665 8.562180 12.989998 9.579378 30 C 5.856818 8.161908 7.950461 12.771898 9.098872 31 C 4.509760 6.794184 6.589525 11.512213 7.759263 32 H 6.982738 8.336396 7.550923 9.832396 7.814700 33 H 5.588392 7.360523 7.147370 11.533547 8.123525 34 H 2.479749 4.236022 3.231722 7.154890 3.844937 35 H 2.115186 4.248319 4.327080 9.799755 5.695943 36 H 3.488297 1.080464 2.219166 6.601117 2.938395 37 H 4.833569 2.704945 2.726185 4.579368 2.163796 38 H 6.867067 5.048078 4.643124 2.673731 3.409267 39 H 6.177782 5.896139 4.631199 2.673623 3.409669 40 H 3.770550 4.056042 2.686920 4.589504 2.152454 41 H 4.913013 7.163820 6.329385 9.881938 6.984409 42 H 7.639130 10.027071 9.640623 14.016746 10.653262 43 H 6.496040 8.705424 8.639121 13.648699 9.860318 44 H 3.177937 4.815830 4.769011 9.732654 5.922153 45 H 2.599901 3.891536 3.487092 8.008903 4.398333 46 H 2.768661 4.831972 4.180047 8.523959 5.054712 47 H 2.706743 4.546879 4.401581 9.384911 5.559699 48 H 3.437292 5.733113 5.396468 10.200198 6.502153 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413007 1.404857 0.000000 24 C 2.789348 2.428572 1.403557 0.000000 25 C 2.415314 2.789620 2.413223 1.384701 0.000000 26 C 8.075527 9.124848 9.076600 7.949119 6.725916 27 C 8.776033 9.696305 9.451780 8.211405 7.110725 28 C 10.157617 11.081842 10.819032 9.560476 8.481265 29 C 10.894161 11.917058 11.782855 10.582125 9.423193 30 C 10.346838 11.466082 11.493009 10.388010 9.143799 31 C 8.984950 10.124732 10.207584 9.151590 7.877736 32 H 8.761025 9.303050 8.983088 8.059104 7.435583 33 H 9.157905 10.193946 10.318384 9.415220 8.287180 34 H 5.203688 6.090581 5.911335 4.758755 3.564013 35 H 6.810090 8.078860 8.404797 7.536525 6.159379 36 H 2.898520 4.226828 5.275118 5.303108 4.311881 37 H 1.085372 2.131117 3.391115 3.874621 3.404304 38 H 2.145934 1.084650 2.159883 3.410884 3.874253 39 H 3.874143 3.411156 2.158704 1.084806 2.147352 40 H 3.397391 3.874125 3.396943 2.142106 1.084531 41 H 8.357905 9.164394 8.786743 7.491950 6.491673 42 H 11.973526 12.987429 12.827473 11.607788 10.469066 43 H 11.058547 12.229388 12.341704 11.285728 10.010180 44 H 6.917263 8.090528 8.405705 7.612115 6.353751 45 H 5.411173 6.482807 6.713660 5.929946 4.738454 46 H 6.399999 7.380790 7.266915 6.118417 4.898488 47 H 6.737240 7.885430 8.052525 7.102569 5.805020 48 H 7.803491 8.900024 8.902863 7.792125 6.517768 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.408532 1.386505 0.000000 29 C 2.829090 2.431982 1.386588 0.000000 30 C 2.446424 2.789003 2.382204 1.390800 0.000000 31 C 1.395583 2.379906 2.720664 2.394733 1.385395 32 H 5.283332 5.168817 5.809828 6.499167 6.585170 33 H 3.234936 3.953101 4.335053 4.145025 3.450510 34 H 3.190629 3.605966 4.991646 5.875553 5.632442 35 H 2.738942 4.013216 4.964802 5.022672 4.075105 36 H 7.257457 8.307096 9.587827 9.987117 9.140195 37 H 8.386479 9.224349 10.588671 11.210207 10.540230 38 H 10.113133 10.729922 12.116385 12.920535 12.422690 39 H 8.166750 8.245966 9.546635 10.663121 10.609713 40 H 5.884186 6.152315 7.505569 8.501211 8.315751 41 H 2.149359 1.082543 2.147427 3.406381 3.871418 42 H 3.912606 3.407807 2.148998 1.083723 2.163923 43 H 3.413098 3.872382 3.379950 2.163955 1.083935 44 H 2.832872 4.098749 5.056711 5.119461 4.170822 45 H 3.455718 4.440885 5.671156 6.125004 5.453658 46 H 3.357969 3.693409 4.800239 5.525069 5.308543 47 H 4.012554 4.723817 5.651867 5.995581 5.454866 48 H 2.672402 3.168743 3.934149 4.288431 3.932370 31 32 33 34 35 31 C 0.000000 32 H 6.010932 0.000000 33 H 2.925602 4.162251 0.000000 34 H 4.430159 5.223926 5.152511 0.000000 35 H 2.809134 7.078901 4.535379 3.499487 0.000000 36 H 7.775938 9.165953 8.219520 5.276362 5.188423 37 H 9.159769 9.247212 9.287779 5.751740 6.831353 38 H 11.067031 10.142028 11.037818 7.126796 8.952648 39 H 9.446404 8.039167 9.736771 5.017954 8.070650 40 H 7.105266 6.883895 7.691618 2.721800 5.607777 41 H 3.369421 4.944614 4.615636 3.169348 4.500076 42 H 3.388721 7.201876 4.905782 6.929386 6.028444 43 H 2.136608 7.340000 3.805273 6.553410 4.551856 44 H 2.907128 5.168436 2.593346 3.589532 2.498879 45 H 4.138289 4.675681 3.750239 2.461457 3.184140 46 H 4.312387 7.397787 6.327523 2.592914 3.060641 47 H 4.466723 8.585457 6.735029 3.863864 2.512434 48 H 3.137798 7.674071 5.717154 3.689747 2.475426 36 37 38 39 40 36 H 0.000000 37 H 2.232768 0.000000 38 H 4.672713 2.455125 0.000000 39 H 6.325962 4.959394 4.306412 0.000000 40 H 4.797450 4.301224 4.958768 2.472282 0.000000 41 H 8.238895 8.917391 10.220671 7.421672 5.483604 42 H 11.050016 12.292999 13.995491 11.650139 9.528842 43 H 9.630096 11.166929 13.152969 11.561754 9.227852 44 H 5.674754 6.941888 8.913030 8.133276 5.897558 45 H 4.782458 5.588426 7.338526 6.458559 4.361867 46 H 5.857579 6.833690 8.400427 6.351065 4.037311 47 H 5.457011 6.915300 8.804423 7.529259 5.172056 48 H 6.741819 8.084704 9.886580 8.058527 5.686813 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954889 2.522254 0.000000 44 H 4.570372 6.123780 4.637963 0.000000 45 H 4.491232 7.181798 6.121615 1.772005 0.000000 46 H 3.507789 6.487503 6.152663 4.707415 4.368205 47 H 4.875827 6.914710 6.050835 4.833619 4.887881 48 H 3.495321 5.190436 4.653341 4.426081 4.771161 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772239 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396955 0.0703850 0.0647168 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1553402352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000537 0.000188 -0.000262 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2314 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1107 591. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901510 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015059 -0.000012512 -0.000068979 2 9 -0.000002707 0.000000545 0.000000636 3 9 0.000000793 0.000000644 -0.000001892 4 8 -0.000047860 -0.000043664 0.000080372 5 7 -0.000183603 0.000302992 0.000315595 6 7 0.000043594 -0.000083995 -0.000142243 7 7 0.000008534 -0.000014813 -0.000024265 8 7 0.000001099 0.000036144 0.000030139 9 7 0.030603646 -0.020914241 0.029096905 10 6 0.000012994 -0.000031687 -0.000046784 11 6 0.000007861 -0.000014630 -0.000018991 12 6 0.000000902 -0.000089657 -0.000184091 13 6 0.000032824 0.000018173 0.000001132 14 6 -0.000014224 -0.000041237 -0.000106480 15 6 -0.000037059 0.000022560 -0.000022461 16 6 -0.000022290 0.000042979 -0.000009506 17 6 0.000048423 -0.000031476 -0.000002332 18 6 -0.000074733 0.000028303 -0.000008247 19 6 -0.029766122 0.020350986 -0.028307270 20 6 0.000135925 -0.000077705 0.000115683 21 6 -0.000089533 0.000095136 -0.000229110 22 6 0.000597463 -0.000235060 -0.000199313 23 6 -0.001016048 0.000693588 -0.000983975 24 6 -0.000119679 -0.000085885 0.000663221 25 6 -0.000217912 0.000121740 -0.000069446 26 6 0.000092506 -0.000049970 -0.000005881 27 6 -0.000042783 -0.000067115 -0.000028047 28 6 -0.000002421 0.000003933 0.000001723 29 6 0.000001623 0.000002951 0.000000779 30 6 -0.000003846 0.000000032 0.000000718 31 6 0.000042269 0.000062877 0.000023141 32 1 -0.000002139 0.000006031 0.000005558 33 1 0.000000588 -0.000002772 -0.000002605 34 1 0.000002962 0.000015907 0.000024164 35 1 0.000006438 0.000035568 0.000055274 36 1 0.000009601 0.000007011 0.000001407 37 1 -0.000024316 0.000004450 -0.000019753 38 1 0.000001501 -0.000003642 0.000024218 39 1 0.000022298 -0.000010946 -0.000005558 40 1 -0.000020203 0.000006895 -0.000015689 41 1 0.000002269 0.000005274 0.000002047 42 1 -0.000004673 -0.000004016 -0.000001917 43 1 -0.000000605 0.000002080 0.000001103 44 1 -0.000059020 -0.000086984 0.000050503 45 1 0.000092124 0.000039110 0.000009270 46 1 -0.000007421 -0.000007975 0.000011375 47 1 -0.000007886 0.000007155 -0.000007433 48 1 0.000013906 -0.000003082 -0.000002692 ------------------------------------------------------------------- Cartesian Forces: Max 0.030603646 RMS 0.005481079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122475 RMS 0.002924080 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315041 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00004 0.00000 -0.00004 -0.00004 3.29226 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56938 0.00000 0.00000 0.00000 0.00000 2.56938 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66516 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56766 0.00000 0.00000 0.00000 0.00000 2.56766 R8 2.54916 0.00000 0.00000 0.00000 0.00000 2.54916 R9 2.73377 0.00000 0.00000 0.00000 0.00000 2.73377 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50680 R11 2.56896 -0.00000 0.00000 -0.00000 -0.00000 2.56896 R12 2.50117 0.00000 0.00000 0.00000 0.00000 2.50117 R13 2.47055 0.00004 0.00000 0.00004 0.00004 2.47059 R14 2.60595 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92974 0.00000 0.00000 0.00000 0.00000 2.92974 R19 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87192 0.00000 0.00000 0.00000 0.00000 2.87193 R23 2.88800 -0.00000 0.00000 -0.00000 -0.00000 2.88800 R24 2.83481 0.00000 0.00000 0.00000 0.00000 2.83481 R25 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63727 0.00000 0.00000 0.00000 0.00000 2.63727 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A4 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A5 2.24299 -0.00001 0.00000 -0.00001 -0.00001 2.24298 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95375 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21352 -0.00000 0.00000 -0.00000 -0.00000 2.21352 A15 1.96372 0.00001 0.00000 0.00001 0.00001 1.96372 A16 1.88213 -0.00001 0.00000 -0.00001 -0.00001 1.88212 A17 1.88068 0.00001 0.00000 0.00001 0.00001 1.88069 A18 1.93260 0.00001 0.00000 0.00001 0.00001 1.93261 A19 1.91033 -0.00001 0.00000 -0.00001 -0.00001 1.91031 A20 1.89234 -0.00000 0.00000 -0.00000 -0.00000 1.89233 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86524 -0.00000 0.00000 -0.00000 -0.00000 1.86524 A24 1.90641 -0.00001 0.00000 -0.00001 -0.00001 1.90639 A25 1.91988 0.00001 0.00000 0.00001 0.00001 1.91990 A26 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A27 1.93856 0.00001 0.00000 0.00001 0.00001 1.93856 A28 1.92611 -0.00001 0.00000 -0.00002 -0.00002 1.92610 A29 1.88161 -0.00000 0.00000 -0.00000 -0.00000 1.88161 A30 1.92337 0.00001 0.00000 0.00001 0.00001 1.92338 A31 1.90399 -0.00000 0.00000 -0.00000 -0.00000 1.90398 A32 1.88892 -0.00000 0.00000 -0.00000 -0.00000 1.88892 A33 1.92565 -0.00000 0.00000 -0.00000 -0.00000 1.92565 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A37 1.89122 -0.00000 0.00000 -0.00000 -0.00000 1.89122 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98745 -0.00001 0.00000 -0.00002 -0.00002 1.98744 A40 2.14122 0.00002 0.00000 0.00002 0.00002 2.14124 A41 2.15451 -0.00000 0.00000 -0.00000 -0.00000 2.15451 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07084 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07478 0.00004 0.00000 0.00004 0.00004 2.07483 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09181 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10466 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08981 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13917 -0.00001 0.00000 -0.00002 -0.00002 3.13916 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12033 D5 1.24712 -0.00003 0.00000 -0.00003 -0.00003 1.24709 D6 -0.85469 -0.00001 0.00000 -0.00001 -0.00001 -0.85470 D7 -2.95510 -0.00001 0.00000 -0.00001 -0.00001 -2.95511 D8 0.00700 0.00001 0.00000 0.00001 0.00001 0.00701 D9 3.06472 -0.00009 0.00000 -0.00010 -0.00010 3.06463 D10 -0.00873 -0.00001 0.00000 -0.00001 -0.00001 -0.00875 D11 -3.13222 -0.00004 0.00000 -0.00004 -0.00004 -3.13226 D12 -3.05897 0.00010 0.00000 0.00010 0.00010 -3.05887 D13 0.10073 0.00007 0.00000 0.00007 0.00007 0.10081 D14 -1.42817 0.00012 0.00000 0.00013 0.00013 -1.42804 D15 2.71867 0.00011 0.00000 0.00012 0.00012 2.71879 D16 0.67928 0.00011 0.00000 0.00012 0.00012 0.67940 D17 1.61248 -0.00000 0.00000 -0.00000 -0.00000 1.61248 D18 -0.52387 -0.00001 0.00000 -0.00001 -0.00001 -0.52388 D19 -2.56325 -0.00001 0.00000 -0.00001 -0.00001 -2.56326 D20 -0.00334 -0.00001 0.00000 -0.00001 -0.00001 -0.00334 D21 3.12927 -0.00001 0.00000 -0.00001 -0.00001 3.12926 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13404 0.00001 0.00000 0.00001 0.00001 -3.13404 D24 0.00611 0.00001 0.00000 0.00001 0.00001 0.00612 D25 3.12861 0.00004 0.00000 0.00004 0.00004 3.12865 D26 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D27 3.13941 0.00001 0.00000 0.00002 0.00002 3.13942 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 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0.00003 1.27034 D67 0.21184 0.00004 0.00000 0.00004 0.00004 0.21189 D68 -2.93220 0.00003 0.00000 0.00003 0.00003 -2.93217 D69 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.11496 0.00001 0.00000 0.00001 0.00001 3.11497 D72 -0.01761 0.00001 0.00000 0.00001 0.00001 -0.01760 D73 3.00758 0.00001 0.00000 0.00001 0.00001 3.00759 D74 -0.13477 0.00000 0.00000 0.00000 0.00000 -0.13477 D75 -0.14349 0.00001 0.00000 0.00001 0.00001 -0.14348 D76 2.99735 0.00000 0.00000 0.00000 0.00000 2.99735 D77 3.13632 0.00000 0.00000 0.00000 0.00000 3.13632 D78 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D79 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D80 3.12608 0.00001 0.00000 0.00001 0.00001 3.12609 D81 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D82 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D83 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D84 3.13836 -0.00000 0.00000 -0.00001 -0.00001 3.13835 D85 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D86 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D87 -3.12782 -0.00001 0.00000 -0.00001 -0.00001 -3.12783 D88 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D95 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D96 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14117 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00423 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11623 0.00001 0.00000 0.00001 0.00001 -3.11622 D102 0.02321 0.00000 0.00000 0.00000 0.00000 0.02321 D103 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D104 3.13402 -0.00001 0.00000 -0.00001 -0.00001 3.13401 D105 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D106 3.11620 -0.00000 0.00000 -0.00001 -0.00001 3.11619 D107 -3.11135 0.00000 0.00000 0.00000 0.00000 -3.11135 D108 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D109 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D112 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D113 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D114 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D115 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13426 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D119 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D120 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D121 3.11552 -0.00000 0.00000 -0.00000 -0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D124 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031588 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.680673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898331 8.118949 6.742710 2 9 0 -1.896279 10.869925 2.931134 3 9 0 2.410240 9.417472 -0.036727 4 8 0 1.156720 8.360657 4.466334 5 7 0 1.098461 11.261961 4.974532 6 7 0 2.324708 11.016695 5.505900 7 7 0 2.374057 12.868886 4.183542 8 7 0 -0.471318 7.314050 6.519702 9 7 0 3.597085 3.990870 12.065640 10 6 0 3.042223 12.010700 4.999099 11 6 0 1.152877 12.358513 4.190758 12 6 0 -0.011515 10.357943 5.183091 13 6 0 0.016064 9.150022 4.211619 14 6 0 -1.285013 8.305009 4.403753 15 6 0 -1.282602 7.077735 3.493052 16 6 0 -1.428345 7.886196 5.837071 17 6 0 -2.151633 7.398065 8.104489 18 6 0 -0.858068 7.032764 7.813145 19 6 0 2.833377 4.512858 11.338945 20 6 0 0.086123 6.389398 8.727769 21 6 0 -0.213193 6.232138 10.090802 22 6 0 0.680606 5.617617 10.949512 23 6 0 1.908955 5.144451 10.459450 24 6 0 2.221289 5.298975 9.100119 25 6 0 1.317599 5.914286 8.250124 26 6 0 0.129487 9.639060 2.777171 27 6 0 1.231055 9.291647 1.993244 28 6 0 1.334982 9.770387 0.696169 29 6 0 0.378204 10.596819 0.126775 30 6 0 -0.722107 10.954581 0.898557 31 6 0 -0.823713 10.475444 2.194482 32 1 0 4.091234 12.121111 5.237911 33 1 0 0.285793 12.744154 3.671144 34 1 0 0.996081 7.913506 5.317171 35 1 0 -2.137664 8.940221 4.145941 36 1 0 -2.701298 7.270264 9.025865 37 1 0 -1.152119 6.603290 10.489195 38 1 0 0.439590 5.503486 12.000883 39 1 0 3.169412 4.933720 8.720008 40 1 0 1.556995 6.028182 7.198488 41 1 0 2.001117 8.650682 2.403204 42 1 0 0.494992 10.951336 -0.890640 43 1 0 -1.498734 11.603268 0.510007 44 1 0 -0.934804 10.928800 5.063958 45 1 0 0.041199 9.997721 6.213091 46 1 0 -0.408590 6.454885 3.697689 47 1 0 -2.180953 6.477224 3.651910 48 1 0 -1.253605 7.377088 2.442171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806255 0.000000 3 F 8.707919 5.428068 0.000000 4 O 4.656581 4.239583 4.792257 0.000000 5 N 5.383245 3.646593 5.498692 2.946052 0.000000 6 N 6.099736 4.946483 5.769363 3.082115 1.358745 7 N 7.543827 4.878539 5.451994 4.678248 2.198867 8 N 2.566708 5.249055 7.464216 2.821740 4.520814 9 N 9.357620 12.686120 13.316302 9.099443 10.459240 10 C 7.312734 5.474180 5.699454 4.142676 2.083128 11 C 6.395206 3.619379 5.301161 4.007345 1.348959 12 C 3.972305 2.980901 5.830599 2.422326 1.446649 13 C 3.995402 2.873111 4.883855 1.410344 2.492771 14 C 2.847479 3.020107 5.883054 2.443168 3.840612 15 C 3.775578 3.882403 5.618788 2.922919 5.037062 16 C 1.742187 4.191189 7.181994 2.964219 4.304011 17 C 1.712214 6.235593 9.548198 5.010784 5.940492 18 C 2.547215 6.295690 8.831147 4.125993 5.456358 19 C 8.184238 11.553062 12.395168 8.052920 9.437483 20 C 3.979796 7.589863 9.559662 4.815794 6.233257 21 C 4.688256 8.694981 10.935977 6.167811 7.293543 22 C 6.063220 9.925797 11.752786 7.055675 8.230043 23 C 6.765486 10.194921 11.343709 6.843046 8.256219 24 C 6.302392 9.276111 10.023955 5.655013 7.337467 25 C 4.990682 7.948524 9.063006 4.508623 6.274963 26 C 5.215738 2.375386 3.628906 2.354314 2.898467 27 C 6.401912 3.626406 2.350976 2.643566 3.576003 28 C 7.563653 4.079841 1.348282 4.029052 4.537084 29 C 7.787562 3.621090 2.355156 4.943509 4.945901 30 C 6.850612 2.348876 3.612348 4.794525 4.474654 31 C 5.526616 1.359658 4.068913 3.681813 3.470164 32 H 8.193640 6.537354 6.160942 4.831947 3.124771 33 H 6.400444 2.970150 5.415570 4.539371 2.134514 34 H 4.152206 4.774864 5.738116 0.974511 3.367496 35 H 2.827775 2.292985 6.197250 3.360284 4.068113 36 H 2.443744 7.123998 10.623977 6.071456 6.839964 37 H 4.402571 8.711041 11.463204 6.685352 7.561735 38 H 6.755053 10.794225 12.810417 8.089939 9.108444 39 H 7.132525 9.716523 9.867157 5.821389 7.639638 40 H 4.942568 7.319692 8.035151 3.614599 5.705145 41 H 6.566479 4.515911 2.590099 2.248027 3.774294 42 H 8.820720 4.508965 2.598092 5.987210 5.904313 43 H 7.276396 2.560799 4.511840 5.763548 5.176283 44 H 3.816924 2.340264 6.284140 3.365558 2.062319 45 H 3.528615 3.909706 6.708895 2.641122 2.061585 46 H 4.270840 4.721590 5.537923 2.583211 5.197068 47 H 3.572525 4.460536 6.582564 3.917993 5.949588 48 H 4.663702 3.584973 4.871536 3.297622 5.199741 6 7 8 9 10 6 N 0.000000 7 N 2.276329 0.000000 8 N 4.749226 6.664083 0.000000 9 N 9.695945 11.934924 7.638904 0.000000 10 C 1.326544 1.359434 6.059350 10.703342 0.000000 11 C 2.214331 1.323561 5.788662 11.747569 2.084231 12 C 2.448694 3.604842 3.356074 10.046447 3.477179 13 C 3.238745 4.403506 2.989245 10.056153 4.238070 14 C 4.647370 5.853738 2.474134 10.057394 5.728136 15 C 5.707858 6.883702 3.142393 10.335828 6.731005 16 C 4.898480 6.482254 1.307378 8.900763 6.140009 17 C 6.315440 8.110831 2.311291 7.768362 7.608941 18 C 5.596888 7.594799 1.379019 6.869150 6.921775 19 C 8.751175 11.010629 6.480184 1.176353 9.821145 20 C 6.066596 8.238228 2.457902 5.405661 7.364818 21 C 7.096073 9.253972 3.740310 4.841641 8.361516 22 C 7.841303 10.061164 4.881396 3.521065 9.047439 23 C 7.693748 9.963445 5.088662 2.600072 8.845626 24 C 6.754364 9.027714 4.239011 3.521117 7.908195 25 C 5.880444 8.125248 2.855508 4.842906 7.121078 26 C 3.763354 4.177050 4.446704 11.410606 4.364134 27 C 4.063326 4.347470 5.224729 11.625381 4.439453 28 C 5.066197 4.779346 6.573420 12.953177 5.142848 29 C 5.735866 5.059949 7.236558 14.019139 5.730236 30 C 5.523998 4.903257 6.701764 13.851081 5.665687 31 C 4.601195 4.462136 5.368996 12.610825 5.016806 32 H 2.100515 2.149315 6.750386 10.628400 1.081502 33 H 3.241546 2.153824 6.178474 12.571882 3.146320 34 H 3.380924 5.266851 1.989646 8.227644 4.590736 35 H 5.106271 5.982595 3.325039 10.959245 6.081689 36 H 7.189342 8.975070 3.354933 7.724266 8.466085 37 H 7.509974 9.563099 4.089687 5.644896 8.773468 38 H 8.725477 10.913390 5.843906 3.501711 9.906690 39 H 6.931566 9.174910 4.874652 3.502159 7.996561 40 H 5.323486 7.520154 2.495649 5.657011 6.544748 41 H 3.915284 4.593684 4.984484 10.845442 4.371761 42 H 6.653410 5.740663 8.311244 15.031177 6.503819 43 H 6.318364 5.485906 7.454490 14.746140 6.398300 44 H 3.290510 3.935432 3.924338 10.848799 4.122069 45 H 2.598623 4.219583 2.749323 9.109277 3.812086 46 H 5.616998 7.008465 2.950568 9.598927 6.668497 47 H 6.659209 7.866644 3.441999 10.505167 7.727602 48 H 5.952941 6.808241 4.152373 11.296318 6.816332 11 12 13 14 15 11 C 0.000000 12 C 2.518495 0.000000 13 C 3.403997 1.550353 0.000000 14 C 4.734931 2.538444 1.563254 0.000000 15 C 5.857044 3.902775 2.548969 1.528262 0.000000 16 C 5.419841 2.923120 2.515088 1.500116 2.483802 17 C 7.130437 4.677131 4.787767 3.907561 4.703529 18 C 6.747533 4.323269 4.268241 3.663993 4.341135 19 C 10.745928 8.952819 8.957640 8.912824 9.223769 20 C 7.573162 5.321994 5.293540 4.924094 5.454309 21 C 8.614473 6.414715 6.567450 6.147204 6.737134 22 C 9.557378 7.496755 7.636668 7.343888 7.847606 23 C 9.587015 7.662158 7.659180 7.540692 7.902805 24 C 8.664896 6.776554 6.602349 6.586824 6.846929 25 C 7.617983 5.560515 5.336057 5.223382 5.544763 26 C 3.231251 2.514980 1.519757 2.535008 3.011123 27 C 3.773705 3.585539 2.533268 3.621409 3.670055 28 C 4.352438 4.721308 3.805625 4.770522 4.682379 29 C 4.496626 5.076936 4.348599 5.129447 5.145293 30 C 4.040443 4.383852 3.844179 4.429842 4.698457 31 C 3.382008 3.099234 2.555545 3.131207 3.666236 32 H 3.128391 4.465906 5.146616 6.645485 7.573525 33 H 1.081921 2.840490 3.644538 4.765517 5.882166 34 H 4.588189 2.647357 1.926564 2.488171 3.036168 35 H 4.744933 2.757920 2.164919 1.094064 2.150872 36 H 8.007697 5.615657 5.839051 4.943731 5.715049 37 H 8.837755 6.599480 6.874479 6.320294 7.013426 38 H 10.416248 8.381618 8.610995 8.278838 8.821983 39 H 8.927938 7.214588 6.931550 7.059572 7.192934 40 H 7.020175 5.026816 4.587128 4.590370 4.784886 41 H 4.202722 3.833171 2.731325 3.862685 3.800624 42 H 5.313527 6.123633 5.432049 6.180782 6.114032 43 H 4.598844 5.059681 4.692011 5.107391 5.424548 44 H 2.676746 1.092031 2.189677 2.728148 4.173656 45 H 3.301363 1.092446 2.173734 2.810305 4.204448 46 H 6.126510 4.194991 2.776368 2.165549 1.092573 47 H 6.781913 4.702229 3.504855 2.169972 1.092193 48 H 5.802010 4.235673 2.808255 2.170214 1.093070 16 17 18 19 20 16 C 0.000000 17 C 2.429527 0.000000 18 C 2.226754 1.375367 0.000000 19 C 7.733842 6.605789 5.692799 0.000000 20 C 3.590286 2.532477 1.463542 4.229308 0.000000 21 C 4.723000 3.010378 2.498917 3.714213 1.404343 22 C 5.977556 4.391551 3.769211 2.450832 2.425942 23 C 6.326226 5.207014 4.269084 1.423719 2.805589 24 C 5.537240 4.951757 3.760953 2.450505 2.426232 25 C 4.153489 3.776027 2.485050 3.715158 1.403713 26 C 3.855173 6.213364 5.755787 10.338904 6.780251 27 C 4.880851 7.237096 6.583178 10.618210 7.422112 28 C 6.133109 8.524530 7.934444 11.964760 8.803257 29 C 6.574084 8.959689 8.562193 12.990582 9.579395 30 C 5.856849 8.161974 7.950514 12.772587 9.098940 31 C 4.509793 6.794249 6.589582 11.512947 7.759344 32 H 6.982783 8.336536 7.551073 9.833124 7.814893 33 H 5.588315 7.360453 7.147347 11.534279 8.123562 34 H 2.479695 4.235910 3.231635 7.155545 3.844881 35 H 2.115188 4.248358 4.327140 9.800617 5.696058 36 H 3.488293 1.080462 2.219142 6.601989 2.938452 37 H 4.833674 2.705091 2.726198 4.579974 2.163704 38 H 6.867246 5.048341 4.643248 2.673897 3.409259 39 H 6.178011 5.896218 4.631305 2.673738 3.409653 40 H 3.770667 4.056025 2.686917 4.590070 2.152357 41 H 4.912952 7.163731 6.329302 9.882394 6.984320 42 H 7.639137 10.027099 9.640636 14.017304 10.653275 43 H 6.496091 8.705526 8.639201 13.649433 9.860418 44 H 3.177849 4.815765 4.768964 9.733394 5.922160 45 H 2.599902 3.891544 3.487095 8.009642 4.398366 46 H 2.768665 4.831943 4.180066 8.524706 5.054773 47 H 2.706760 4.546896 4.401650 9.385774 5.559829 48 H 3.437305 5.733126 5.396514 10.200971 6.502241 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412981 1.404596 0.000000 24 C 2.789077 2.428063 1.403286 0.000000 25 C 2.415047 2.789349 2.413186 1.384830 0.000000 26 C 8.075503 9.124850 9.076642 7.949317 6.725977 27 C 8.775927 9.696196 9.451742 8.211557 7.110739 28 C 10.157519 11.081730 10.818983 9.560619 8.481277 29 C 10.894128 11.917027 11.782856 10.582297 9.423237 30 C 10.346876 11.466146 11.493076 10.388219 9.143879 31 C 8.985001 10.124821 10.207676 9.151813 7.877829 32 H 8.761201 9.303236 8.983351 8.059459 7.435802 33 H 9.157912 10.194020 10.318491 9.415446 8.287267 34 H 5.203547 6.090476 5.911349 4.758950 3.564053 35 H 6.810189 8.079042 8.404963 7.536778 6.159501 36 H 2.898701 4.227166 5.275290 5.303146 4.311842 37 H 1.085381 2.131273 3.391058 3.874358 3.404067 38 H 2.146035 1.084663 2.159620 3.410382 3.873996 39 H 3.873885 3.410654 2.158429 1.084820 2.147443 40 H 3.397153 3.873861 3.396870 2.142248 1.084538 41 H 8.357732 9.164203 8.786652 7.492068 6.491651 42 H 11.973489 12.987387 12.827461 11.607953 10.469104 43 H 11.058630 12.229506 12.341803 11.285952 10.010278 44 H 6.917262 8.090609 8.405772 7.612256 6.353765 45 H 5.411190 6.482888 6.713741 5.930088 4.738476 46 H 6.399976 7.380806 7.267025 6.118712 4.898637 47 H 6.737320 7.885584 8.052716 7.102886 5.805200 48 H 7.803520 8.900098 8.902989 7.792413 6.517914 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.408534 1.386505 0.000000 29 C 2.829092 2.431982 1.386587 0.000000 30 C 2.446426 2.789003 2.382204 1.390801 0.000000 31 C 1.395584 2.379905 2.720664 2.394734 1.385395 32 H 5.283110 5.168593 5.809497 6.498752 6.584758 33 H 3.235000 3.953312 4.335270 4.145135 3.450460 34 H 3.190630 3.605964 4.991645 5.875555 5.632447 35 H 2.738956 4.013212 4.964813 5.022709 4.075163 36 H 7.257459 8.307054 9.587805 9.987147 9.140269 37 H 8.386520 9.224314 10.588651 11.210259 10.540351 38 H 10.113159 10.729837 12.116300 12.920536 12.422786 39 H 8.166926 8.246097 9.546752 10.663264 10.609892 40 H 5.884239 6.152317 7.505567 8.501242 8.315820 41 H 2.149359 1.082543 2.147427 3.406380 3.871417 42 H 3.912608 3.407807 2.148997 1.083723 2.163924 43 H 3.413100 3.872381 3.379949 2.163956 1.083935 44 H 2.832937 4.098841 5.056820 5.119568 4.170908 45 H 3.455717 4.440879 5.671154 6.125009 5.453668 46 H 3.357954 3.693344 4.800179 5.525042 5.308551 47 H 4.012544 4.723765 5.651825 5.995575 5.454898 48 H 2.672394 3.168692 3.934106 4.288418 3.932391 31 32 33 34 35 31 C 0.000000 32 H 6.010606 0.000000 33 H 2.925505 4.162250 0.000000 34 H 4.430165 5.224001 5.152579 0.000000 35 H 2.809193 7.078816 4.535249 3.499469 0.000000 36 H 7.776007 9.166122 8.219442 5.276247 5.188458 37 H 9.159895 9.247437 9.287821 5.751631 6.831502 38 H 11.067149 10.142251 11.037911 7.126702 8.952848 39 H 9.446600 8.039486 9.737001 5.018147 8.070886 40 H 7.105349 6.884040 7.691710 2.721843 5.607898 41 H 3.369420 4.944495 4.615899 3.169342 4.500053 42 H 3.388723 7.201422 4.905898 6.929388 6.028484 43 H 2.136609 7.339550 3.805121 6.553417 4.551930 44 H 2.907191 5.168455 2.593318 3.589488 2.498814 45 H 4.138298 4.675740 3.750229 2.461387 3.184158 46 H 4.312407 7.397758 6.327542 2.592952 3.060641 47 H 4.466761 8.585406 6.734955 3.863877 2.512428 48 H 3.137829 7.673931 5.717126 3.689777 2.475435 36 37 38 39 40 36 H 0.000000 37 H 2.232968 0.000000 38 H 4.673052 2.455261 0.000000 39 H 6.325996 4.959145 4.305892 0.000000 40 H 4.797409 4.301023 4.958517 2.472399 0.000000 41 H 8.238804 8.917284 10.220501 7.421774 5.483566 42 H 11.050051 12.293052 13.995482 11.650270 9.528867 43 H 9.630209 11.167100 13.153124 11.561946 9.227939 44 H 5.674689 6.941935 8.913132 8.133405 5.897570 45 H 4.782469 5.588492 7.338624 6.458674 4.361868 46 H 5.857543 6.833696 8.400451 6.351356 4.037473 47 H 5.457019 6.915407 8.804587 7.529571 5.172245 48 H 6.741828 8.084779 9.886670 8.058806 5.686965 41 42 43 44 45 41 H 0.000000 42 H 4.290785 0.000000 43 H 4.954889 2.522255 0.000000 44 H 4.570456 6.123893 4.638038 0.000000 45 H 4.491217 7.181804 6.121629 1.772003 0.000000 46 H 3.507693 6.487473 6.152689 4.707388 4.368209 47 H 4.875746 6.914704 6.050893 4.833559 4.887894 48 H 3.495251 5.190422 4.653380 4.426066 4.771171 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772240 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395430 0.0703340 0.0646645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2769938370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000521 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2271 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2438 1402. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976141 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013827 -0.000044163 0.000008685 2 9 -0.000002201 -0.000001984 0.000002005 3 9 -0.000001940 0.000001259 0.000000303 4 8 -0.000055283 -0.000049938 0.000091077 5 7 -0.000183517 0.000299002 0.000313520 6 7 0.000045475 -0.000084696 -0.000140679 7 7 0.000004419 -0.000016418 -0.000024108 8 7 0.000012747 0.000029093 0.000005877 9 7 -0.010070209 0.006883629 -0.009578917 10 6 0.000012020 -0.000033242 -0.000044780 11 6 0.000008515 -0.000012127 -0.000022040 12 6 0.000003642 -0.000085271 -0.000183160 13 6 0.000042241 0.000024081 0.000001437 14 6 -0.000016437 -0.000034772 -0.000110104 15 6 -0.000038978 0.000013129 -0.000018018 16 6 0.000045464 0.000008004 0.000014174 17 6 -0.000018946 -0.000002292 -0.000002864 18 6 0.000026756 -0.000008257 0.000003757 19 6 0.009803213 -0.006692887 0.009317711 20 6 -0.000039605 0.000032462 -0.000036751 21 6 0.000030957 -0.000033563 0.000074830 22 6 -0.000192325 0.000081119 0.000066445 23 6 0.000334495 -0.000233838 0.000322063 24 6 0.000043542 0.000033017 -0.000217929 25 6 0.000075887 -0.000033251 0.000024066 26 6 0.000089419 -0.000049514 -0.000009064 27 6 -0.000041602 -0.000068208 -0.000026133 28 6 0.000000428 0.000002859 0.000000566 29 6 0.000000123 0.000003394 0.000001702 30 6 -0.000002663 -0.000000474 0.000000384 31 6 0.000041232 0.000063072 0.000023180 32 1 -0.000002432 0.000005758 0.000005639 33 1 0.000000099 -0.000001828 -0.000001666 34 1 0.000014977 0.000023544 0.000009512 35 1 0.000006287 0.000034996 0.000056782 36 1 0.000002671 0.000009866 0.000005261 37 1 0.000004186 -0.000015017 0.000004915 38 1 0.000003619 0.000003026 -0.000007456 39 1 -0.000007167 0.000000750 -0.000000265 40 1 0.000004951 -0.000008621 0.000003506 41 1 0.000002352 0.000005523 0.000000915 42 1 -0.000004732 -0.000003965 -0.000001659 43 1 -0.000000522 0.000001880 0.000001387 44 1 -0.000058876 -0.000086717 0.000050251 45 1 0.000093459 0.000041874 0.000010489 46 1 -0.000008012 -0.000007204 0.000011093 47 1 -0.000006906 0.000006658 -0.000008759 48 1 0.000013006 0.000000254 0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010070209 RMS 0.001804785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510560 RMS 0.000962766 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315860 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 0.00001 0.00000 0.00005 0.00005 3.29230 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56938 0.00000 0.00000 0.00000 0.00000 2.56938 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66516 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56766 0.00000 0.00000 0.00000 0.00000 2.56766 R8 2.54916 0.00000 0.00000 0.00001 0.00001 2.54917 R9 2.73377 -0.00000 0.00000 -0.00001 -0.00001 2.73376 R10 2.50680 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.50117 -0.00000 0.00000 -0.00001 -0.00001 2.50116 R13 2.47059 -0.00001 0.00000 -0.00004 -0.00004 2.47055 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92974 0.00000 0.00000 0.00001 0.00001 2.92975 R19 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R20 2.06442 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87193 -0.00000 0.00000 -0.00000 -0.00000 2.87192 R23 2.88800 -0.00000 0.00000 -0.00000 -0.00000 2.88799 R24 2.83481 0.00000 0.00000 0.00000 0.00000 2.83481 R25 2.06748 0.00000 0.00000 0.00001 0.00001 2.06749 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R28 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05106 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63727 -0.00000 0.00000 -0.00000 -0.00000 2.63727 R45 2.62011 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61802 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A4 2.12148 0.00000 0.00000 0.00000 0.00000 2.12149 A5 2.24298 -0.00001 0.00000 -0.00003 -0.00003 2.24295 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.21352 0.00000 0.00000 0.00000 0.00000 2.21352 A15 1.96372 0.00000 0.00000 0.00001 0.00001 1.96374 A16 1.88212 -0.00001 0.00000 -0.00002 -0.00002 1.88210 A17 1.88069 0.00001 0.00000 0.00003 0.00003 1.88072 A18 1.93261 0.00001 0.00000 0.00002 0.00002 1.93263 A19 1.91031 -0.00001 0.00000 -0.00003 -0.00003 1.91028 A20 1.89233 -0.00000 0.00000 -0.00001 -0.00001 1.89232 A21 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86524 -0.00000 0.00000 -0.00001 -0.00001 1.86524 A24 1.90639 -0.00001 0.00000 -0.00002 -0.00002 1.90638 A25 1.91990 0.00001 0.00000 0.00005 0.00005 1.91995 A26 1.93057 -0.00001 0.00000 -0.00003 -0.00003 1.93055 A27 1.93856 0.00000 0.00000 0.00001 0.00001 1.93857 A28 1.92610 0.00001 0.00000 0.00002 0.00002 1.92612 A29 1.88161 -0.00001 0.00000 -0.00002 -0.00002 1.88159 A30 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A31 1.90398 0.00000 0.00000 0.00001 0.00001 1.90400 A32 1.88892 -0.00001 0.00000 -0.00002 -0.00002 1.88890 A33 1.92565 -0.00000 0.00000 -0.00000 -0.00000 1.92564 A34 1.93217 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89368 A37 1.89122 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98744 0.00000 0.00000 0.00001 0.00001 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3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02112 0.00000 0.00000 0.00000 0.00000 -0.02112 D124 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031810 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.605640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897765 8.118323 6.743351 2 9 0 -1.895854 10.869883 2.931969 3 9 0 2.410067 9.417033 -0.036558 4 8 0 1.157200 8.360467 4.466745 5 7 0 1.098596 11.261965 4.974803 6 7 0 2.325176 11.016763 5.505436 7 7 0 2.373602 12.869035 4.183155 8 7 0 -0.470657 7.313700 6.520208 9 7 0 3.580252 4.002713 12.049151 10 6 0 3.042309 12.010862 4.998283 11 6 0 1.152475 12.358553 4.191035 12 6 0 -0.011094 10.357669 5.183655 13 6 0 0.016482 9.149778 4.212135 14 6 0 -1.284548 8.304700 4.404356 15 6 0 -1.282204 7.077485 3.493580 16 6 0 -1.427748 7.885791 5.837660 17 6 0 -2.150998 7.397432 8.105041 18 6 0 -0.857390 7.032292 7.813623 19 6 0 2.833714 4.512917 11.338778 20 6 0 0.086818 6.388986 8.728159 21 6 0 -0.212607 6.231602 10.091257 22 6 0 0.681084 5.617198 10.949942 23 6 0 1.909717 5.144143 10.459736 24 6 0 2.222163 5.298814 9.100168 25 6 0 1.318425 5.914046 8.250377 26 6 0 0.129750 9.638805 2.777674 27 6 0 1.231166 9.291286 1.993580 28 6 0 1.334953 9.770042 0.696500 29 6 0 0.378179 10.596587 0.127261 30 6 0 -0.721980 10.954455 0.899212 31 6 0 -0.823443 10.475303 2.195142 32 1 0 4.091443 12.121364 5.236515 33 1 0 0.285082 12.744089 3.671862 34 1 0 0.996688 7.913333 5.317605 35 1 0 -2.137241 8.939919 4.146684 36 1 0 -2.700632 7.269519 9.026423 37 1 0 -1.151596 6.602609 10.489611 38 1 0 0.440031 5.502970 12.001280 39 1 0 3.170315 4.933711 8.720019 40 1 0 1.557775 6.028072 7.198751 41 1 0 2.001227 8.650242 2.403417 42 1 0 0.494853 10.951109 -0.890165 43 1 0 -1.498593 11.603235 0.510791 44 1 0 -0.934546 10.928323 5.064835 45 1 0 0.041998 9.997394 6.213618 46 1 0 -0.408172 6.454628 3.698111 47 1 0 -2.180539 6.476957 3.652470 48 1 0 -1.253292 7.376908 2.442719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806406 0.000000 3 F 8.707864 5.428064 0.000000 4 O 4.656641 4.239557 4.792259 0.000000 5 N 5.383415 3.646042 5.498861 2.946226 0.000000 6 N 6.100205 4.945846 5.768886 3.082038 1.358747 7 N 7.543950 4.877532 5.451938 4.678380 2.198868 8 N 2.566723 5.249103 7.464165 2.821763 4.521021 9 N 9.330298 12.659730 13.294681 9.074915 10.435601 10 C 7.313112 5.473293 5.698886 4.142650 2.083127 11 C 6.395179 3.618521 5.301568 4.007584 1.348962 12 C 3.972429 2.980733 5.830732 2.422330 1.446646 13 C 3.995472 2.873084 4.883858 1.410346 2.492783 14 C 2.847473 3.020229 5.882957 2.443181 3.840599 15 C 3.775499 3.882558 5.618561 2.922975 5.037073 16 C 1.742211 4.191297 7.181919 2.964233 4.304125 17 C 1.712176 6.235679 9.548180 5.010869 5.940780 18 C 2.547171 6.295717 8.831116 4.126041 5.456640 19 C 8.183322 11.552241 12.394680 8.052278 9.437185 20 C 3.979675 7.589812 9.559646 4.815818 6.233563 21 C 4.688098 8.694962 10.936088 6.167947 7.293964 22 C 6.062937 9.925684 11.752928 7.055782 8.230432 23 C 6.765291 10.194790 11.343726 6.843023 8.256522 24 C 6.302213 9.275858 10.023711 5.654774 7.337589 25 C 4.990614 7.948419 9.062886 4.508530 6.275186 26 C 5.215775 2.375380 3.628902 2.354307 2.898394 27 C 6.401893 3.626402 2.350974 2.643566 3.576149 28 C 7.563629 4.079839 1.348280 4.029051 4.537133 29 C 7.787570 3.621091 2.355155 4.943503 4.945745 30 C 6.850668 2.348880 3.612346 4.794516 4.474316 31 C 5.526696 1.359659 4.068907 3.681800 3.469811 32 H 8.194139 6.536425 6.160011 4.831840 3.124771 33 H 6.400177 2.969270 5.416386 4.539666 2.134514 34 H 4.152293 4.774855 5.738102 0.974503 3.367675 35 H 2.827737 2.293155 6.197190 3.360289 4.067962 36 H 2.443716 7.124090 10.623967 6.071548 6.840277 37 H 4.402381 8.710999 11.463274 6.685471 7.562148 38 H 6.754760 10.794097 12.810561 8.090046 9.108849 39 H 7.132361 9.716261 9.866904 5.821136 7.639730 40 H 4.942507 7.319571 8.034996 3.614469 5.705299 41 H 6.566437 4.515907 2.590096 2.248038 3.774635 42 H 8.820720 4.508968 2.598091 5.987204 5.904150 43 H 7.276476 2.560806 4.511839 5.763536 5.175834 44 H 3.816772 2.340223 6.284476 3.365560 2.062301 45 H 3.528985 3.909696 6.708895 2.640979 2.061602 46 H 4.270766 4.721721 5.537695 2.583294 5.197190 47 H 3.572400 4.460714 6.582297 3.918055 5.949588 48 H 4.663627 3.585126 4.871255 3.297657 5.199663 6 7 8 9 10 6 N 0.000000 7 N 2.276331 0.000000 8 N 4.749644 6.664335 0.000000 9 N 9.674312 11.913923 7.611945 0.000000 10 C 1.326543 1.359436 6.059745 10.683378 0.000000 11 C 2.214334 1.323558 5.788794 11.724510 2.084229 12 C 2.448695 3.604821 3.356086 10.020891 3.477166 13 C 3.238569 4.403376 2.989262 10.030531 4.237860 14 C 4.647340 5.853558 2.474132 10.030766 5.728008 15 C 5.707773 6.883493 3.142433 10.309971 6.730806 16 C 4.898755 6.482312 1.307357 8.873611 6.140209 17 C 6.316141 8.111204 2.311331 7.741275 7.609607 18 C 5.597541 7.595207 1.379012 6.841835 6.922423 19 C 8.751372 11.010874 6.479342 1.149894 9.821637 20 C 6.067332 8.238779 2.457829 5.378416 7.365622 21 C 7.097032 9.254710 3.740310 4.815296 8.362577 22 C 7.842257 10.061967 4.881309 3.495711 9.048568 23 C 7.694502 9.964166 5.088520 2.572895 8.846584 24 C 6.754824 9.028189 4.238778 3.495824 7.908835 25 C 5.880984 8.125735 2.855404 4.816611 7.121731 26 C 3.762891 4.176677 4.446703 11.385596 4.363572 27 C 4.062913 4.347377 5.224692 11.601798 4.438984 28 C 5.065642 4.779049 6.573388 12.930048 5.142147 29 C 5.735165 5.059250 7.236549 13.995139 5.729277 30 C 5.523255 4.902298 6.701780 13.825956 5.664650 31 C 4.600546 4.461305 5.369021 12.585247 5.015933 32 H 2.100514 2.149316 6.750870 10.610646 1.081502 33 H 3.241548 2.153822 6.178457 12.547859 3.146319 34 H 3.381041 5.267053 1.989702 8.202528 4.590890 35 H 5.106138 5.982222 3.325012 10.932278 6.081418 36 H 7.190127 8.975504 3.354974 7.697948 8.466854 37 H 7.510972 9.563812 4.089681 5.619787 8.774550 38 H 8.726493 10.914243 5.843822 3.480524 9.907900 39 H 6.931907 9.175361 4.874443 3.481081 7.997110 40 H 5.323839 7.520517 2.495555 5.631951 6.545203 41 H 3.915085 4.593947 4.984428 10.822801 4.371608 42 H 6.652677 5.739923 8.311233 15.007525 6.502802 43 H 6.317566 5.484742 7.454519 14.720610 6.397151 44 H 3.290552 3.935424 3.924131 10.822576 4.122098 45 H 2.598757 4.219653 2.749368 9.083440 3.812212 46 H 5.617000 7.008434 2.950617 9.573885 6.668433 47 H 6.659188 7.866415 3.442057 10.479162 7.727448 48 H 5.952665 6.807859 4.152400 11.270841 6.815910 11 12 13 14 15 11 C 0.000000 12 C 2.518477 0.000000 13 C 3.403992 1.550358 0.000000 14 C 4.734798 2.538439 1.563261 0.000000 15 C 5.856943 3.902778 2.548982 1.528259 0.000000 16 C 5.419827 2.923151 2.515114 1.500117 2.483798 17 C 7.130575 4.677252 4.787839 3.907549 4.703482 18 C 6.747722 4.323318 4.268269 3.663958 4.341115 19 C 10.745734 8.952072 8.956915 8.912009 9.223065 20 C 7.573431 5.321987 5.293524 4.924011 5.454271 21 C 8.614847 6.414794 6.567519 6.147165 6.737129 22 C 9.557767 7.496749 7.636680 7.343778 7.847566 23 C 9.587374 7.662075 7.659111 7.540562 7.902753 24 C 8.665087 6.776321 6.602107 6.586579 6.846758 25 C 7.618232 5.560413 5.335955 5.223272 5.544726 26 C 3.231189 2.515024 1.519755 2.534989 3.011063 27 C 3.774007 3.585660 2.533272 3.621327 3.669870 28 C 4.352639 4.721410 3.805625 4.770452 4.682204 29 C 4.496478 5.076981 4.348594 5.129420 5.145197 30 C 4.039947 4.383830 3.844170 4.429867 4.698456 31 C 3.381490 3.099187 2.555533 3.131255 3.666274 32 H 3.128389 4.465896 5.146356 6.645351 7.573283 33 H 1.081920 2.840465 3.644600 4.765339 5.882055 34 H 4.588399 2.647327 1.926568 2.488218 3.036290 35 H 4.744602 2.757865 2.164912 1.094067 2.150882 36 H 8.007851 5.615794 5.839131 4.943723 5.714995 37 H 8.838082 6.599575 6.874532 6.320215 7.013346 38 H 10.416647 8.381625 8.611004 8.278715 8.821914 39 H 8.928138 7.214329 6.931299 7.059343 7.192799 40 H 7.020371 5.026666 4.586994 4.590259 4.784876 41 H 4.203276 3.833336 2.731338 3.862573 3.800386 42 H 5.313376 6.123679 5.432044 6.180753 6.113928 43 H 4.598137 5.059619 4.691998 5.107445 5.424598 44 H 2.676703 1.092029 2.189697 2.728027 4.173567 45 H 3.301374 1.092447 2.173715 2.810403 4.204520 46 H 6.126575 4.195025 2.776398 2.165545 1.092573 47 H 6.781755 4.702227 3.504868 2.169972 1.092193 48 H 5.801820 4.235649 2.808243 2.170206 1.093068 16 17 18 19 20 16 C 0.000000 17 C 2.429527 0.000000 18 C 2.226701 1.375381 0.000000 19 C 7.732957 6.604910 5.691943 0.000000 20 C 3.590170 2.532403 1.463472 4.228522 0.000000 21 C 4.722922 3.010244 2.498893 3.713524 1.404443 22 C 5.977383 4.391285 3.769071 2.450397 2.425928 23 C 6.326048 5.206852 4.268946 1.423001 2.805522 24 C 5.536989 4.951668 3.760823 2.450103 2.426224 25 C 4.153365 3.776036 2.485035 3.714497 1.403815 26 C 3.855175 6.213405 5.755792 10.338213 6.780225 27 C 4.880798 7.237104 6.583162 10.617613 7.422091 28 C 6.133062 8.524530 7.934424 11.964186 8.803235 29 C 6.574074 8.959704 8.562184 12.989950 9.579366 30 C 5.856883 8.162014 7.950521 12.771880 9.098905 31 C 4.509844 6.794306 6.589598 11.512207 7.759309 32 H 6.983045 8.337388 7.551893 9.834020 7.815930 33 H 5.588160 7.360319 7.147311 11.533834 8.123595 34 H 2.479739 4.236022 3.231709 7.154860 3.844916 35 H 2.115175 4.248299 4.327066 9.799742 5.695930 36 H 3.488299 1.080464 2.219166 6.601123 2.938397 37 H 4.833576 2.704944 2.726187 4.579366 2.163797 38 H 6.867070 5.048079 4.643124 2.673730 3.409268 39 H 6.177778 5.896142 4.631199 2.673624 3.409669 40 H 3.770548 4.056045 2.686921 4.589503 2.152455 41 H 4.912869 7.163730 6.329280 9.881861 6.984311 42 H 7.639124 10.027108 9.640623 14.016692 10.653245 43 H 6.496149 8.705576 8.639214 13.648692 9.860379 44 H 3.177658 4.815579 4.768737 9.732399 5.921885 45 H 2.600070 3.891853 3.487226 8.008773 4.398357 46 H 2.768651 4.831910 4.180063 8.524075 5.054771 47 H 2.706763 4.546816 4.401626 9.385069 5.559790 48 H 3.437298 5.733078 5.396490 10.200290 6.502203 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413008 1.404857 0.000000 24 C 2.789347 2.428572 1.403557 0.000000 25 C 2.415313 2.789619 2.413223 1.384701 0.000000 26 C 8.075564 9.124871 9.076582 7.949066 6.725865 27 C 8.776020 9.696285 9.451721 8.211303 7.110617 28 C 10.157606 11.081821 10.818969 9.560369 8.481158 29 C 10.894188 11.917068 11.782818 10.582048 9.423124 30 C 10.346907 11.466128 11.493005 10.387970 9.143774 31 C 8.985029 10.124787 10.207592 9.151564 7.877724 32 H 8.762571 9.304729 8.984630 8.060348 7.436652 33 H 9.157991 10.194109 10.318617 9.415461 8.287345 34 H 5.203688 6.090572 5.911307 4.758706 3.563961 35 H 6.810076 8.078846 8.404785 7.536514 6.159369 36 H 2.898518 4.226830 5.275123 5.303115 4.311886 37 H 1.085372 2.131116 3.391114 3.874620 3.404304 38 H 2.145934 1.084650 2.159883 3.410884 3.874252 39 H 3.874142 3.411156 2.158704 1.084806 2.147351 40 H 3.397391 3.874125 3.396942 2.142105 1.084531 41 H 8.357856 9.164346 8.786659 7.491819 6.491528 42 H 11.973549 12.987434 12.827430 11.607704 10.468992 43 H 11.058640 12.229453 12.341716 11.285705 10.010178 44 H 6.917030 8.090291 8.405447 7.611839 6.353466 45 H 5.411294 6.482849 6.713564 5.929751 4.738289 46 H 6.400023 7.380842 7.267018 6.118561 4.898621 47 H 6.737279 7.885504 8.052668 7.102761 5.805201 48 H 7.803517 8.900069 8.902944 7.792232 6.517866 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.408531 1.386505 0.000000 29 C 2.829090 2.431984 1.386588 0.000000 30 C 2.446425 2.789005 2.382204 1.390800 0.000000 31 C 1.395582 2.379903 2.720660 2.394731 1.385394 32 H 5.282424 5.167897 5.808502 6.497519 6.583534 33 H 3.235195 3.953929 4.335892 4.145434 3.450297 34 H 3.190625 3.605950 4.991634 5.875549 5.632445 35 H 2.738956 4.013163 4.964777 5.022713 4.075217 36 H 7.257509 8.307072 9.587814 9.987168 9.140316 37 H 8.386555 9.224374 10.588701 11.210279 10.540346 38 H 10.113176 10.729926 12.116388 12.920569 12.422757 39 H 8.166665 8.245832 9.546492 10.663005 10.609634 40 H 5.884095 6.152158 7.505416 8.501103 8.315691 41 H 2.149361 1.082542 2.147427 3.406381 3.871419 42 H 3.912606 3.407808 2.148998 1.083723 2.163923 43 H 3.413099 3.872383 3.379950 2.163956 1.083935 44 H 2.833141 4.099122 5.057133 5.119856 4.171125 45 H 3.455720 4.440882 5.671156 6.125013 5.453672 46 H 3.357909 3.693167 4.800014 5.524957 5.308555 47 H 4.012479 4.723568 5.651624 5.995455 5.454889 48 H 2.672299 3.168454 3.933877 4.288284 3.932372 31 32 33 34 35 31 C 0.000000 32 H 6.009623 0.000000 33 H 2.925221 4.162249 0.000000 34 H 4.430162 5.224137 5.152772 0.000000 35 H 2.809268 7.078546 4.534844 3.499492 0.000000 36 H 7.776071 9.167119 8.219290 5.276362 5.188400 37 H 9.159894 9.248845 9.287816 5.751762 6.831342 38 H 11.067105 10.143865 11.037981 7.126797 8.952633 39 H 9.446341 8.040251 9.737067 5.017890 8.070640 40 H 7.105221 6.884625 7.691787 2.721716 5.607772 41 H 3.369419 4.944101 4.616676 3.169326 4.499979 42 H 3.388719 7.200081 4.906208 6.929382 6.028487 43 H 2.136609 7.338217 3.804657 6.553416 4.552015 44 H 2.907354 5.168499 2.593235 3.589390 2.498645 45 H 4.138301 4.675894 3.750193 2.461216 3.184266 46 H 4.312446 7.397643 6.327607 2.593109 3.060649 47 H 4.466798 8.585236 6.734731 3.864016 2.512431 48 H 3.137852 7.673418 5.716994 3.689868 2.475453 36 37 38 39 40 36 H 0.000000 37 H 2.232756 0.000000 38 H 4.672712 2.455123 0.000000 39 H 6.325970 4.959394 4.306412 0.000000 40 H 4.797457 4.301225 4.958767 2.472280 0.000000 41 H 8.238815 8.917378 10.220648 7.421511 5.483398 42 H 11.050066 12.293070 13.995521 11.650014 9.528729 43 H 9.630264 11.167073 13.153055 11.561690 9.227819 44 H 5.674512 6.941694 8.912811 8.132996 5.897264 45 H 4.782802 5.588681 7.338618 6.458274 4.361604 46 H 5.857501 6.833670 8.400459 6.351245 4.037496 47 H 5.456924 6.915274 8.804469 7.529495 5.172291 48 H 6.741771 8.084698 9.886611 8.058660 5.686940 41 42 43 44 45 41 H 0.000000 42 H 4.290785 0.000000 43 H 4.954891 2.522256 0.000000 44 H 4.570729 6.124192 4.638208 0.000000 45 H 4.491217 7.181809 6.121632 1.771996 0.000000 46 H 3.507443 6.487379 6.152738 4.707330 4.368251 47 H 4.875496 6.914571 6.050944 4.833419 4.888009 48 H 3.494970 5.190284 4.653425 4.426019 4.771205 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772240 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397071 0.0703821 0.0647159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1640757087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000528 0.000187 -0.000262 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3051 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1278 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901580 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014867 -0.000012206 -0.000068878 2 9 -0.000003208 -0.000000235 0.000000287 3 9 0.000000593 0.000000330 -0.000002036 4 8 -0.000047536 -0.000043805 0.000079043 5 7 -0.000179945 0.000296171 0.000305571 6 7 0.000042804 -0.000082553 -0.000140128 7 7 0.000008408 -0.000014455 -0.000023655 8 7 0.000001111 0.000036044 0.000030034 9 7 0.030603127 -0.020914364 0.029097354 10 6 0.000012284 -0.000029921 -0.000044464 11 6 0.000008503 -0.000017083 -0.000022591 12 6 0.000002017 -0.000087682 -0.000177882 13 6 0.000031651 0.000013710 0.000000958 14 6 -0.000015095 -0.000036276 -0.000104178 15 6 -0.000036571 0.000021511 -0.000021136 16 6 -0.000024215 0.000042078 -0.000009908 17 6 0.000048545 -0.000031135 -0.000002193 18 6 -0.000074660 0.000028406 -0.000008226 19 6 -0.029765799 0.020350671 -0.028307823 20 6 0.000135642 -0.000078203 0.000115628 21 6 -0.000089557 0.000095104 -0.000229105 22 6 0.000597416 -0.000235201 -0.000199339 23 6 -0.001015736 0.000694203 -0.000983864 24 6 -0.000119846 -0.000086251 0.000663128 25 6 -0.000217930 0.000121766 -0.000069439 26 6 0.000094485 -0.000043688 -0.000003629 27 6 -0.000041782 -0.000065428 -0.000027436 28 6 -0.000002773 0.000003395 0.000001502 29 6 0.000001492 0.000002779 0.000000702 30 6 -0.000003931 -0.000000124 0.000000662 31 6 0.000040676 0.000060385 0.000022228 32 1 -0.000002081 0.000005908 0.000005413 33 1 -0.000000654 0.000000190 0.000001629 34 1 0.000002104 0.000014560 0.000023323 35 1 0.000006652 0.000034436 0.000052302 36 1 0.000009511 0.000006716 0.000001314 37 1 -0.000023950 0.000005190 -0.000019598 38 1 0.000001487 -0.000003698 0.000024205 39 1 0.000022374 -0.000010795 -0.000005533 40 1 -0.000020005 0.000007269 -0.000015606 41 1 0.000002284 0.000005329 0.000002118 42 1 -0.000004515 -0.000003734 -0.000001800 43 1 -0.000000637 0.000002046 0.000001092 44 1 -0.000058990 -0.000087138 0.000049281 45 1 0.000092344 0.000039715 0.000009412 46 1 -0.000007239 -0.000007787 0.000011018 47 1 -0.000007651 0.000006907 -0.000007041 48 1 0.000013664 -0.000003058 -0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.030603127 RMS 0.005481066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122467 RMS 0.002924077 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315026 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00004 0.00000 -0.00004 -0.00004 3.29226 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56938 0.00000 0.00000 0.00000 0.00000 2.56939 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56766 0.00000 0.00000 0.00000 0.00000 2.56766 R8 2.54917 0.00000 0.00000 0.00000 0.00000 2.54917 R9 2.73376 0.00000 0.00000 0.00000 0.00000 2.73377 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50680 R11 2.56896 -0.00000 0.00000 -0.00000 -0.00000 2.56896 R12 2.50116 0.00000 0.00000 0.00000 0.00000 2.50116 R13 2.47055 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92975 0.00000 0.00000 0.00000 0.00000 2.92975 R19 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87192 0.00000 0.00000 0.00000 0.00000 2.87192 R23 2.88799 -0.00000 0.00000 -0.00000 -0.00000 2.88799 R24 2.83481 0.00000 0.00000 0.00000 0.00000 2.83481 R25 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 R26 2.06466 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05106 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63727 0.00000 0.00000 0.00000 0.00000 2.63727 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A5 2.24295 -0.00001 0.00000 -0.00001 -0.00001 2.24294 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A13 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13703 A14 2.21352 -0.00000 0.00000 -0.00000 -0.00000 2.21352 A15 1.96374 0.00001 0.00000 0.00001 0.00001 1.96374 A16 1.88210 -0.00001 0.00000 -0.00001 -0.00001 1.88209 A17 1.88072 0.00001 0.00000 0.00001 0.00001 1.88073 A18 1.93263 0.00001 0.00000 0.00001 0.00001 1.93264 A19 1.91028 -0.00001 0.00000 -0.00001 -0.00001 1.91026 A20 1.89232 -0.00000 0.00000 -0.00000 -0.00000 1.89232 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86524 -0.00000 0.00000 -0.00000 -0.00000 1.86523 A24 1.90638 -0.00001 0.00000 -0.00001 -0.00001 1.90637 A25 1.91995 0.00001 0.00000 0.00001 0.00001 1.91996 A26 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A27 1.93857 0.00001 0.00000 0.00001 0.00001 1.93858 A28 1.92612 -0.00001 0.00000 -0.00002 -0.00002 1.92610 A29 1.88159 -0.00000 0.00000 -0.00000 -0.00000 1.88159 A30 1.92337 0.00001 0.00000 0.00001 0.00001 1.92338 A31 1.90400 -0.00000 0.00000 -0.00000 -0.00000 1.90400 A32 1.88890 -0.00000 0.00000 -0.00000 -0.00000 1.88890 A33 1.92564 -0.00000 0.00000 -0.00000 -0.00000 1.92564 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89368 0.00000 0.00000 0.00000 0.00000 1.89368 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98745 -0.00001 0.00000 -0.00002 -0.00002 1.98744 A40 2.14120 0.00002 0.00000 0.00002 0.00002 2.14122 A41 2.15453 -0.00000 0.00000 -0.00001 -0.00001 2.15453 A42 1.93209 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07478 0.00004 0.00000 0.00004 0.00004 2.07482 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09641 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09180 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10466 -0.00000 0.00000 -0.00000 -0.00000 2.10466 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08981 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15046 0.00000 0.00000 0.00000 0.00000 2.15046 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13912 -0.00001 0.00000 -0.00001 -0.00001 3.13910 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D5 1.24701 -0.00002 0.00000 -0.00003 -0.00003 1.24698 D6 -0.85476 -0.00001 0.00000 -0.00001 -0.00001 -0.85477 D7 -2.95514 -0.00001 0.00000 -0.00001 -0.00001 -2.95515 D8 0.00704 0.00001 0.00000 0.00001 0.00001 0.00706 D9 3.06434 -0.00009 0.00000 -0.00009 -0.00009 3.06425 D10 -0.00879 -0.00001 0.00000 -0.00001 -0.00001 -0.00880 D11 -3.13238 -0.00003 0.00000 -0.00004 -0.00004 -3.13242 D12 -3.05856 0.00009 0.00000 0.00010 0.00010 -3.05846 D13 0.10103 0.00007 0.00000 0.00008 0.00008 0.10111 D14 -1.42766 0.00012 0.00000 0.00012 0.00012 -1.42753 D15 2.71914 0.00011 0.00000 0.00012 0.00012 2.71926 D16 0.67977 0.00011 0.00000 0.00012 0.00012 0.67988 D17 1.61248 0.00000 0.00000 0.00000 0.00000 1.61248 D18 -0.52391 -0.00001 0.00000 -0.00001 -0.00001 -0.52391 D19 -2.56328 -0.00001 0.00000 -0.00001 -0.00001 -2.56329 D20 -0.00336 -0.00001 0.00000 -0.00001 -0.00001 -0.00337 D21 3.12922 -0.00001 0.00000 -0.00001 -0.00001 3.12921 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13402 0.00000 0.00000 0.00001 0.00001 -3.13401 D24 0.00615 0.00001 0.00000 0.00001 0.00001 0.00615 D25 3.12876 0.00003 0.00000 0.00003 0.00003 3.12880 D26 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D27 3.13946 0.00001 0.00000 0.00001 0.00001 3.13948 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D30 1.12666 0.00010 0.00000 0.00010 0.00010 1.12676 D31 -3.04249 0.00008 0.00000 0.00009 0.00009 -3.04240 D32 -0.92045 0.00009 0.00000 0.00010 0.00010 -0.92035 D33 -3.04891 0.00010 0.00000 0.00010 0.00010 -3.04880 D34 -0.93487 0.00008 0.00000 0.00009 0.00009 -0.93478 D35 1.18718 0.00009 0.00000 0.00010 0.00010 1.18727 D36 -0.96371 0.00009 0.00000 0.00009 0.00009 -0.96361 D37 1.15033 0.00008 0.00000 0.00008 0.00008 1.15041 D38 -3.01081 0.00008 0.00000 0.00009 0.00009 -3.01073 D39 -1.00577 -0.00002 0.00000 -0.00002 -0.00002 -1.00579 D40 1.13273 -0.00002 0.00000 -0.00002 -0.00002 1.13272 D41 -3.09084 -0.00002 0.00000 -0.00003 -0.00003 -3.09087 D42 -3.11259 -0.00002 0.00000 -0.00002 -0.00002 -3.11261 D43 -0.97409 -0.00001 0.00000 -0.00001 -0.00001 -0.97410 D44 1.08551 -0.00002 0.00000 -0.00002 -0.00002 1.08550 D45 1.05497 -0.00003 0.00000 -0.00003 -0.00003 1.05495 D46 -3.08971 -0.00002 0.00000 -0.00002 -0.00002 -3.08973 D47 -1.03010 -0.00003 0.00000 -0.00003 -0.00003 -1.03013 D48 -0.00964 0.00005 0.00000 0.00005 0.00005 -0.00959 D49 -3.11871 0.00005 0.00000 0.00005 0.00005 -3.11866 D50 2.06809 0.00005 0.00000 0.00006 0.00006 2.06815 D51 -1.04098 0.00006 0.00000 0.00006 0.00006 -1.04092 D52 -2.10753 0.00005 0.00000 0.00005 0.00005 -2.10748 D53 1.06658 0.00006 0.00000 0.00006 0.00006 1.06664 D54 1.01790 0.00001 0.00000 0.00001 0.00001 1.01791 D55 3.11437 0.00000 0.00000 0.00001 0.00001 3.11438 D56 -1.07514 0.00001 0.00000 0.00001 0.00001 -1.07513 D57 -1.12219 0.00001 0.00000 0.00001 0.00001 -1.12217 D58 0.97429 0.00001 0.00000 0.00001 0.00001 0.97430 D59 3.06796 0.00001 0.00000 0.00001 0.00001 3.06798 D60 3.08954 0.00001 0.00000 0.00001 0.00001 3.08955 D61 -1.09718 0.00001 0.00000 0.00001 0.00001 -1.09717 D62 0.99650 0.00001 0.00000 0.00001 0.00001 0.99651 D63 2.26714 0.00003 0.00000 0.00004 0.00004 2.26717 D64 -0.87697 0.00002 0.00000 0.00002 0.00002 -0.87695 D65 -1.86866 0.00004 0.00000 0.00004 0.00004 -1.86862 D66 1.27042 0.00003 0.00000 0.00003 0.00003 1.27045 D67 0.21202 0.00004 0.00000 0.00004 0.00004 0.21207 D68 -2.93208 0.00003 0.00000 0.00003 0.00003 -2.93205 D69 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.11499 0.00001 0.00000 0.00001 0.00001 3.11499 D72 -0.01758 0.00001 0.00000 0.00001 0.00001 -0.01758 D73 3.00762 0.00001 0.00000 0.00001 0.00001 3.00763 D74 -0.13474 0.00000 0.00000 0.00000 0.00000 -0.13474 D75 -0.14345 0.00001 0.00000 0.00001 0.00001 -0.14344 D76 2.99737 0.00000 0.00000 0.00000 0.00000 2.99738 D77 3.13633 0.00000 0.00000 0.00000 0.00000 3.13633 D78 -0.01624 0.00000 0.00000 0.00000 0.00000 -0.01623 D79 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D80 3.12611 0.00001 0.00000 0.00001 0.00001 3.12612 D81 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13780 D82 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D83 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D84 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D85 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D86 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D87 -3.12785 -0.00000 0.00000 -0.00001 -0.00001 -3.12785 D88 0.00862 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D92 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D95 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D96 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D102 0.02321 -0.00000 0.00000 -0.00000 -0.00000 0.02321 D103 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D104 3.13400 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D105 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D106 3.11618 -0.00000 0.00000 -0.00000 -0.00000 3.11617 D107 -3.11135 0.00000 0.00000 0.00000 0.00000 -3.11135 D108 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D109 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D112 -3.13816 0.00000 0.00000 0.00000 0.00000 -3.13816 D113 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D114 0.00047 0.00000 0.00000 0.00000 0.00000 0.00048 D115 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D120 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D121 3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02112 0.00000 0.00000 0.00000 0.00000 -0.02112 D124 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031588 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.672349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898350 8.118801 6.742717 2 9 0 -1.895797 10.870412 2.931379 3 9 0 2.410237 9.416942 -0.036685 4 8 0 1.156807 8.360659 4.466517 5 7 0 1.098298 11.262245 4.974476 6 7 0 2.324890 11.016963 5.505046 7 7 0 2.373370 12.869239 4.182773 8 7 0 -0.471274 7.314063 6.519807 9 7 0 3.596967 3.990700 12.065754 10 6 0 3.042061 12.011021 4.997867 11 6 0 1.152213 12.358829 4.190705 12 6 0 -0.011413 10.357960 5.183279 13 6 0 0.016186 9.150063 4.211768 14 6 0 -1.284928 8.305093 4.403859 15 6 0 -1.282605 7.077879 3.493082 16 6 0 -1.428287 7.886208 5.837157 17 6 0 -2.151701 7.397851 8.104488 18 6 0 -0.858095 7.032650 7.813202 19 6 0 2.833278 4.512701 11.339050 20 6 0 0.086074 6.389265 8.727837 21 6 0 -0.213342 6.231837 10.090829 22 6 0 0.680442 5.617311 10.949550 23 6 0 1.908871 5.144297 10.459541 24 6 0 2.221298 5.298976 9.100249 25 6 0 1.317624 5.914296 8.250243 26 6 0 0.129657 9.639055 2.777311 27 6 0 1.231106 9.291378 1.993332 28 6 0 1.335092 9.770105 0.696257 29 6 0 0.378488 10.596770 0.126909 30 6 0 -0.721701 10.954796 0.898742 31 6 0 -0.823362 10.475675 2.194669 32 1 0 4.091211 12.121462 5.236057 33 1 0 0.284826 12.744403 3.671549 34 1 0 0.996155 7.913560 5.317378 35 1 0 -2.137545 8.940385 4.146109 36 1 0 -2.701415 7.269962 9.025822 37 1 0 -1.152340 6.602851 10.489180 38 1 0 0.439350 5.503053 12.000890 39 1 0 3.169478 4.933831 8.720176 40 1 0 1.557092 6.028305 7.198635 41 1 0 2.001041 8.650239 2.403258 42 1 0 0.495316 10.951262 -0.890511 43 1 0 -1.498186 11.603677 0.510233 44 1 0 -0.934847 10.928632 5.064421 45 1 0 0.041623 9.997676 6.213242 46 1 0 -0.408649 6.454944 3.697701 47 1 0 -2.181010 6.477433 3.651885 48 1 0 -1.253562 7.377294 2.442221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806535 0.000000 3 F 8.707845 5.428066 0.000000 4 O 4.656595 4.239564 4.792249 0.000000 5 N 5.383411 3.645872 5.498915 2.946294 0.000000 6 N 6.100279 4.945648 5.768721 3.082030 1.358747 7 N 7.543939 4.877201 5.451931 4.678444 2.198871 8 N 2.566708 5.249162 7.464101 2.821704 4.521034 9 N 9.357622 12.686122 13.316211 9.099413 10.459681 10 C 7.313164 5.473007 5.698699 4.142664 2.083129 11 C 6.395128 3.618239 5.301712 4.007675 1.348963 12 C 3.972416 2.980699 5.830774 2.422333 1.446647 13 C 3.995463 2.873095 4.883857 1.410345 2.492791 14 C 2.847471 3.020301 5.882932 2.443171 3.840588 15 C 3.775484 3.882630 5.618501 2.922983 5.037077 16 C 1.742190 4.191370 7.181882 2.964197 4.304123 17 C 1.712213 6.235802 9.548126 5.010794 5.940792 18 C 2.547215 6.295827 8.831057 4.125983 5.456677 19 C 8.184240 11.553076 12.395075 8.052890 9.437918 20 C 3.979796 7.589955 9.559572 4.815777 6.233639 21 C 4.688257 8.695099 10.935932 6.167825 7.294002 22 C 6.063221 9.925883 11.752735 7.055679 8.230517 23 C 6.765488 10.194955 11.343616 6.843020 8.256649 24 C 6.302393 9.276115 10.023817 5.654955 7.337827 25 C 4.990683 7.948552 9.062865 4.508563 6.275294 26 C 5.215789 2.375382 3.628905 2.354305 2.898370 27 C 6.401875 3.626403 2.350976 2.643559 3.576195 28 C 7.563632 4.079840 1.348282 4.029043 4.537148 29 C 7.787614 3.621092 2.355156 4.943498 4.945694 30 C 6.850746 2.348879 3.612347 4.794514 4.474208 31 C 5.526769 1.359660 4.068909 3.681801 3.469698 32 H 8.194223 6.536125 6.159701 4.831828 3.124773 33 H 6.400069 2.968975 5.416675 4.539772 2.134513 34 H 4.152214 4.774866 5.738099 0.974510 3.367745 35 H 2.827756 2.293254 6.197192 3.360282 4.067912 36 H 2.443742 7.124219 10.623914 6.071471 6.840289 37 H 4.402572 8.711209 11.463198 6.685396 7.562228 38 H 6.755054 10.794326 12.810392 8.089958 9.108951 39 H 7.132525 9.716490 9.866983 5.821306 7.639953 40 H 4.942570 7.319694 8.034960 3.614495 5.705393 41 H 6.566381 4.515908 2.590097 2.248027 3.774743 42 H 8.820770 4.508969 2.598091 5.987199 5.904098 43 H 7.276585 2.560805 4.511840 5.763536 5.175691 44 H 3.816697 2.340231 6.284591 3.365560 2.062297 45 H 3.529016 3.909717 6.708888 2.640930 2.061611 46 H 4.270733 4.721781 5.537616 2.583308 5.197229 47 H 3.572381 4.460801 6.582235 3.918059 5.949583 48 H 4.663628 3.585194 4.871197 3.297675 5.199655 6 7 8 9 10 6 N 0.000000 7 N 2.276331 0.000000 8 N 4.749709 6.664362 0.000000 9 N 9.696878 11.935955 7.638904 0.000000 10 C 1.326544 1.359435 6.059806 10.704602 0.000000 11 C 2.214332 1.323558 5.788790 11.748140 2.084228 12 C 2.448699 3.604820 3.356052 10.046435 3.477167 13 C 3.238518 4.403344 2.989240 10.056148 4.237801 14 C 4.647325 5.853499 2.474148 10.057411 5.727965 15 C 5.707749 6.883435 3.142468 10.335938 6.730751 16 C 4.898801 6.482297 1.307377 8.900764 6.140236 17 C 6.316243 8.111240 2.311291 7.768365 7.609704 18 C 5.597654 7.595272 1.379019 6.869151 6.922537 19 C 8.752113 11.011609 6.480185 1.176353 9.822372 20 C 6.067476 8.238895 2.457902 5.405662 7.365778 21 C 7.097144 9.254799 3.740312 4.841640 8.362708 22 C 7.842390 10.062095 4.881398 3.521064 9.048719 23 C 7.694692 9.964351 5.088662 2.600072 8.846802 24 C 6.755115 9.028487 4.239009 3.521118 7.909156 25 C 5.881148 8.125894 2.855506 4.842907 7.121917 26 C 3.762740 4.176561 4.446683 11.410580 4.363392 27 C 4.062774 4.347357 5.224639 11.625324 4.438834 28 C 5.065452 4.778960 6.573343 12.953110 5.141916 29 C 5.734928 5.059022 7.236533 14.019087 5.728958 30 C 5.523008 4.901982 6.701793 13.851054 5.664305 31 C 4.600335 4.461033 5.369039 12.610810 5.015647 32 H 2.100516 2.149315 6.750954 10.630067 1.081502 33 H 3.241546 2.153822 6.178418 12.572202 3.146317 34 H 3.381103 5.267144 1.989619 8.227614 4.590970 35 H 5.106095 5.982106 3.325030 10.959233 6.081334 36 H 7.190245 8.975549 3.354934 7.724272 8.466970 37 H 7.511132 9.563944 4.089694 5.644894 8.774727 38 H 8.726652 10.914398 5.843908 3.501709 9.908082 39 H 6.932163 9.175648 4.874649 3.502162 7.997402 40 H 5.323952 7.520646 2.495647 5.657011 6.545335 41 H 3.915015 4.594047 4.984344 10.845373 4.371565 42 H 6.652429 5.739681 8.311217 15.031117 6.502461 43 H 6.317302 5.484355 7.454551 14.746121 6.396768 44 H 3.290568 3.935424 3.924049 10.848544 4.122111 45 H 2.598806 4.219683 2.749332 9.109124 3.812260 46 H 5.617005 7.008432 2.950643 9.599050 6.668420 47 H 6.659179 7.866347 3.442110 10.505334 7.727402 48 H 5.952596 6.807762 4.152431 11.296417 6.815800 11 12 13 14 15 11 C 0.000000 12 C 2.518473 0.000000 13 C 3.403995 1.550358 0.000000 14 C 4.734751 2.538424 1.563256 0.000000 15 C 5.856914 3.902772 2.548982 1.528259 0.000000 16 C 5.419789 2.923122 2.515098 1.500119 2.483809 17 C 7.130557 4.677236 4.787823 3.907562 4.703486 18 C 6.747741 4.323315 4.268270 3.664003 4.341163 19 C 10.746466 8.952811 8.957638 8.912840 9.223873 20 C 7.573501 5.322023 5.293559 4.924107 5.454368 21 C 8.614884 6.414804 6.567502 6.147220 6.737164 22 C 9.557857 7.496819 7.636706 7.343904 7.847658 23 C 9.587508 7.662161 7.659183 7.540707 7.902899 24 C 8.665338 6.776501 6.602320 6.586838 6.847054 25 C 7.618348 5.560464 5.336030 5.223396 5.544881 26 C 3.231172 2.515036 1.519756 2.534989 3.011052 27 C 3.774112 3.585695 2.533270 3.621302 3.669819 28 C 4.352712 4.721442 3.805626 4.770438 4.682163 29 C 4.496436 5.077001 4.348598 5.129429 5.145187 30 C 4.039787 4.383832 3.844175 4.429898 4.698478 31 C 3.381320 3.099179 2.555539 3.131292 3.666305 32 H 3.128388 4.465898 5.146282 6.645307 7.573216 33 H 1.081919 2.840457 3.644624 4.765278 5.882022 34 H 4.588481 2.647312 1.926564 2.488203 3.036308 35 H 4.744497 2.757839 2.164909 1.094068 2.150882 36 H 8.007832 5.615779 5.839113 4.943730 5.714991 37 H 8.838158 6.599632 6.874565 6.320312 7.013417 38 H 10.416757 8.381714 8.611049 8.278855 8.822018 39 H 8.928385 7.214491 6.931494 7.059584 7.193087 40 H 7.020478 5.026706 4.587062 4.590383 4.785041 41 H 4.203464 3.833379 2.731333 3.862528 3.800311 42 H 5.313333 6.123700 5.432047 6.180763 6.113917 43 H 4.597907 5.059612 4.692005 5.107491 5.424639 44 H 2.676689 1.092029 2.189701 2.727977 4.173529 45 H 3.301380 1.092447 2.173705 2.810416 4.204529 46 H 6.126598 4.195030 2.776403 2.165544 1.092574 47 H 6.781705 4.702213 3.504866 2.169970 1.092193 48 H 5.801779 4.235646 2.808249 2.170212 1.093069 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226755 1.375367 0.000000 19 C 7.733842 6.605792 5.692800 0.000000 20 C 3.590287 2.532478 1.463542 4.229309 0.000000 21 C 4.723004 3.010378 2.498918 3.714213 1.404343 22 C 5.977558 4.391553 3.769212 2.450832 2.425943 23 C 6.326226 5.207017 4.269085 1.423719 2.805590 24 C 5.537238 4.951760 3.760954 2.450505 2.426232 25 C 4.153487 3.776030 2.485051 3.715158 1.403713 26 C 3.855168 6.213406 5.755798 10.338880 6.780251 27 C 4.880764 7.237061 6.583122 10.618152 7.422056 28 C 6.133040 8.524506 7.934396 11.964694 8.803204 29 C 6.574079 8.959727 8.562196 12.990535 9.579383 30 C 5.856913 8.162079 7.950572 12.772568 9.098973 31 C 4.509877 6.794369 6.589654 11.512940 7.759388 32 H 6.983091 8.337527 7.552041 9.834743 7.816120 33 H 5.588082 7.360246 7.147285 11.534560 8.123627 34 H 2.479685 4.235910 3.231622 7.155515 3.844861 35 H 2.115178 4.248338 4.327126 9.800605 5.696044 36 H 3.488295 1.080462 2.219142 6.601995 2.938455 37 H 4.833682 2.705089 2.726200 4.579973 2.163704 38 H 6.867249 5.048341 4.643249 2.673896 3.409260 39 H 6.178007 5.896220 4.631305 2.673739 3.409653 40 H 3.770665 4.056029 2.686918 4.590069 2.152358 41 H 4.912809 7.163642 6.329198 9.882318 6.984225 42 H 7.639130 10.027135 9.640636 14.017250 10.653258 43 H 6.496197 8.705675 8.639292 13.649425 9.860476 44 H 3.177569 4.815512 4.768686 9.733134 5.921887 45 H 2.600071 3.891860 3.487226 8.009507 4.398386 46 H 2.768655 4.831881 4.180083 8.524823 5.054832 47 H 2.706779 4.546834 4.401696 9.385933 5.559921 48 H 3.437311 5.733092 5.396537 10.201064 6.502291 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789076 2.428063 1.403286 0.000000 25 C 2.415046 2.789348 2.413186 1.384830 0.000000 26 C 8.075539 9.124872 9.076624 7.949264 6.725926 27 C 8.775914 9.696177 9.451684 8.211456 7.110633 28 C 10.157508 11.081710 10.818920 9.560514 8.481172 29 C 10.894155 11.917037 11.782819 10.582221 9.423168 30 C 10.346943 11.466190 11.493071 10.388179 9.143854 31 C 8.985078 10.124874 10.207683 9.151787 7.877816 32 H 8.762743 9.304910 8.984888 8.060699 7.436869 33 H 9.157993 10.194177 10.318719 9.415682 8.287428 34 H 5.203548 6.090468 5.911320 4.758901 3.564001 35 H 6.810175 8.079028 8.404950 7.536768 6.159491 36 H 2.898699 4.227168 5.275296 5.303153 4.311848 37 H 1.085381 2.131271 3.391057 3.874358 3.404067 38 H 2.146035 1.084663 2.159619 3.410382 3.873995 39 H 3.873885 3.410654 2.158430 1.084820 2.147443 40 H 3.397152 3.873861 3.396870 2.142247 1.084537 41 H 8.357685 9.164156 8.786570 7.491940 6.491508 42 H 11.973512 12.987392 12.827418 11.607869 10.469031 43 H 11.058721 12.229569 12.341814 11.285929 10.010275 44 H 6.917024 8.090367 8.405509 7.611976 6.353476 45 H 5.411306 6.482925 6.713640 5.929888 4.738307 46 H 6.400000 7.380858 7.267129 6.118856 4.898771 47 H 6.737361 7.885660 8.052860 7.103079 5.805382 48 H 7.803546 8.900144 8.903071 7.792521 6.518012 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.408533 1.386505 0.000000 29 C 2.829093 2.431983 1.386587 0.000000 30 C 2.446427 2.789004 2.382203 1.390801 0.000000 31 C 1.395582 2.379902 2.720660 2.394732 1.385395 32 H 5.282205 5.167673 5.808172 6.497107 6.583125 33 H 3.235262 3.954141 4.336112 4.145549 3.450254 34 H 3.190626 3.605948 4.991633 5.875551 5.632450 35 H 2.738969 4.013159 4.964788 5.022749 4.075274 36 H 7.257511 8.307030 9.587792 9.987197 9.140388 37 H 8.386596 9.224339 10.588681 11.210330 10.540464 38 H 10.113201 10.729841 12.116304 12.920568 12.422851 39 H 8.166841 8.245964 9.546611 10.663149 10.609813 40 H 5.884148 6.152162 7.505416 8.501135 8.315760 41 H 2.149360 1.082543 2.147427 3.406380 3.871418 42 H 3.912609 3.407808 2.148997 1.083723 2.163924 43 H 3.413101 3.872383 3.379950 2.163956 1.083935 44 H 2.833206 4.099212 5.057240 5.119962 4.171211 45 H 3.455717 4.440874 5.671153 6.125018 5.453682 46 H 3.357895 3.693106 4.799958 5.524932 5.308564 47 H 4.012471 4.723518 5.651584 5.995451 5.454921 48 H 2.672292 3.168406 3.933836 4.288273 3.932394 31 32 33 34 35 31 C 0.000000 32 H 6.009301 0.000000 33 H 2.925130 4.162248 0.000000 34 H 4.430168 5.224215 5.152842 0.000000 35 H 2.809325 7.078463 4.534715 3.499473 0.000000 36 H 7.776138 9.167287 8.219208 5.276248 5.188435 37 H 9.160017 9.249065 9.287852 5.751654 6.831490 38 H 11.067221 10.144082 11.038068 7.126704 8.952833 39 H 9.446536 8.040567 9.737293 5.018083 8.070877 40 H 7.105304 6.884769 7.691877 2.721758 5.607893 41 H 3.369418 4.943982 4.616939 3.169319 4.499956 42 H 3.388721 7.199630 4.906328 6.929384 6.028525 43 H 2.136610 7.337771 3.804512 6.553422 4.552088 44 H 2.907418 5.168517 2.593206 3.589347 2.498581 45 H 4.138310 4.675952 3.750181 2.461147 3.184286 46 H 4.312467 7.397615 6.327629 2.593143 3.060648 47 H 4.466836 8.585186 6.734660 3.864027 2.512425 48 H 3.137884 7.673282 5.716969 3.689896 2.475461 36 37 38 39 40 36 H 0.000000 37 H 2.232956 0.000000 38 H 4.673051 2.455259 0.000000 39 H 6.326003 4.959145 4.305892 0.000000 40 H 4.797417 4.301024 4.958516 2.472397 0.000000 41 H 8.238726 8.917272 10.220479 7.421616 5.483363 42 H 11.050100 12.293121 13.995511 11.650147 9.528755 43 H 9.630374 11.167241 13.153207 11.561882 9.227905 44 H 5.674445 6.941736 8.912908 8.133122 5.897274 45 H 4.782812 5.588742 7.338712 6.458384 4.361600 46 H 5.857465 6.833677 8.400484 6.351537 4.037660 47 H 5.456933 6.915381 8.804634 7.529807 5.172481 48 H 6.741780 8.084773 9.886702 8.058940 5.687093 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954890 2.522256 0.000000 44 H 4.570810 6.124304 4.638283 0.000000 45 H 4.491201 7.181815 6.121647 1.771994 0.000000 46 H 3.507351 6.487351 6.152764 4.707303 4.368254 47 H 4.875418 6.914567 6.051001 4.833359 4.888022 48 H 3.494903 5.190272 4.653465 4.426005 4.771216 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772241 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395545 0.0703311 0.0646636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2857634968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000523 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2639 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3277 3004. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976210 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013638 -0.000043861 0.000008785 2 9 -0.000002658 -0.000002695 0.000001683 3 9 -0.000002135 0.000000953 0.000000163 4 8 -0.000054973 -0.000050091 0.000089768 5 7 -0.000179901 0.000292253 0.000303571 6 7 0.000044694 -0.000083262 -0.000138582 7 7 0.000004295 -0.000016063 -0.000023507 8 7 0.000012765 0.000029012 0.000005777 9 7 -0.010069789 0.006884164 -0.009578973 10 6 0.000011327 -0.000031520 -0.000042512 11 6 0.000009103 -0.000014451 -0.000025451 12 6 0.000004757 -0.000083339 -0.000177017 13 6 0.000041098 0.000019741 0.000001268 14 6 -0.000017314 -0.000029934 -0.000107840 15 6 -0.000038476 0.000012095 -0.000016710 16 6 0.000043578 0.000007134 0.000013785 17 6 -0.000018826 -0.000001950 -0.000002726 18 6 0.000026824 -0.000008172 0.000003775 19 6 0.009802638 -0.006693813 0.009317656 20 6 -0.000039877 0.000031981 -0.000036808 21 6 0.000030919 -0.000033612 0.000074834 22 6 -0.000192422 0.000080890 0.000066390 23 6 0.000334764 -0.000233280 0.000322181 24 6 0.000043435 0.000032756 -0.000217998 25 6 0.000075875 -0.000033213 0.000024082 26 6 0.000091326 -0.000043401 -0.000006875 27 6 -0.000040601 -0.000066521 -0.000025520 28 6 0.000000088 0.000002340 0.000000352 29 6 -0.000000008 0.000003223 0.000001625 30 6 -0.000002743 -0.000000624 0.000000331 31 6 0.000039634 0.000060573 0.000022261 32 1 -0.000002372 0.000005628 0.000005487 33 1 -0.000001105 0.000001039 0.000002435 34 1 0.000014140 0.000022230 0.000008690 35 1 0.000006505 0.000033884 0.000053848 36 1 0.000002580 0.000009571 0.000005168 37 1 0.000004546 -0.000014292 0.000005067 38 1 0.000003605 0.000002973 -0.000007469 39 1 -0.000007095 0.000000895 -0.000000241 40 1 0.000005144 -0.000008256 0.000003587 41 1 0.000002365 0.000005575 0.000000984 42 1 -0.000004577 -0.000003688 -0.000001544 43 1 -0.000000553 0.000001848 0.000001377 44 1 -0.000058851 -0.000086872 0.000049051 45 1 0.000093657 0.000042477 0.000010631 46 1 -0.000007833 -0.000007017 0.000010741 47 1 -0.000006678 0.000006417 -0.000008377 48 1 0.000012758 0.000000278 0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010069789 RMS 0.001804750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510561 RMS 0.000962757 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315860 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 0.00001 0.00000 0.00005 0.00005 3.29231 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56939 0.00000 0.00000 0.00000 0.00000 2.56939 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56766 0.00000 0.00000 0.00000 0.00000 2.56766 R8 2.54917 0.00000 0.00000 0.00001 0.00001 2.54918 R9 2.73377 -0.00000 0.00000 -0.00001 -0.00001 2.73376 R10 2.50680 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.50116 -0.00000 0.00000 -0.00001 -0.00001 2.50116 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92975 0.00000 0.00000 0.00001 0.00001 2.92976 R19 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87192 -0.00000 0.00000 -0.00000 -0.00000 2.87192 R23 2.88799 -0.00000 0.00000 -0.00000 -0.00000 2.88799 R24 2.83481 0.00000 0.00000 0.00000 0.00000 2.83482 R25 2.06749 0.00000 0.00000 0.00001 0.00001 2.06750 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63727 -0.00000 0.00000 -0.00000 -0.00000 2.63726 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A5 2.24294 -0.00001 0.00000 -0.00003 -0.00003 2.24291 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77909 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13703 A14 2.21352 0.00000 0.00000 0.00000 0.00000 2.21352 A15 1.96374 0.00000 0.00000 0.00001 0.00001 1.96375 A16 1.88209 -0.00001 0.00000 -0.00002 -0.00002 1.88207 A17 1.88073 0.00001 0.00000 0.00003 0.00003 1.88075 A18 1.93264 0.00001 0.00000 0.00002 0.00002 1.93266 A19 1.91026 -0.00001 0.00000 -0.00003 -0.00003 1.91023 A20 1.89232 -0.00000 0.00000 -0.00001 -0.00001 1.89231 A21 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86523 -0.00000 0.00000 -0.00001 -0.00001 1.86523 A24 1.90637 -0.00001 0.00000 -0.00002 -0.00002 1.90635 A25 1.91996 0.00001 0.00000 0.00004 0.00004 1.92000 A26 1.93055 -0.00001 0.00000 -0.00003 -0.00003 1.93052 A27 1.93858 0.00000 0.00000 0.00001 0.00001 1.93859 A28 1.92610 0.00001 0.00000 0.00002 0.00002 1.92612 A29 1.88159 -0.00001 0.00000 -0.00002 -0.00002 1.88157 A30 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A31 1.90400 0.00000 0.00000 0.00001 0.00001 1.90401 A32 1.88890 -0.00001 0.00000 -0.00002 -0.00002 1.88888 A33 1.92564 -0.00000 0.00000 -0.00000 -0.00000 1.92564 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98744 0.00000 0.00000 0.00001 0.00001 1.98745 A40 2.14122 -0.00001 0.00000 -0.00004 -0.00004 2.14118 A41 2.15453 0.00001 0.00000 0.00002 0.00002 2.15455 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11123 A52 2.09710 0.00001 0.00000 0.00002 0.00002 2.09712 A53 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09641 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 0.00000 -0.00002 -0.00002 2.09753 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10009 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08066 0.00001 0.00000 0.00002 0.00002 2.08067 A65 2.09184 -0.00001 0.00000 -0.00004 -0.00004 2.09180 A66 2.10466 0.00000 0.00000 0.00001 0.00001 2.10467 A67 2.13644 -0.00000 0.00000 -0.00001 -0.00001 2.13643 A68 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A69 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A70 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08075 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A79 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07882 -0.00000 0.00000 -0.00001 -0.00001 2.07882 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15046 0.00000 0.00000 0.00000 0.00000 2.15046 A84 3.14155 -0.00001 0.00000 -0.00004 -0.00004 3.14151 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 3.13910 -0.00001 0.00000 -0.00004 -0.00004 3.13907 D3 0.00472 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D4 -3.12035 -0.00001 0.00000 -0.00002 -0.00002 -3.12037 D5 1.24698 -0.00002 0.00000 -0.00007 -0.00007 1.24691 D6 -0.85477 -0.00002 0.00000 -0.00006 -0.00006 -0.85482 D7 -2.95515 -0.00001 0.00000 -0.00003 -0.00003 -2.95517 D8 0.00706 0.00001 0.00000 0.00004 0.00004 0.00709 D9 3.06425 -0.00009 0.00000 -0.00028 -0.00028 3.06397 D10 -0.00880 -0.00001 0.00000 -0.00004 -0.00004 -0.00884 D11 -3.13242 -0.00003 0.00000 -0.00011 -0.00011 -3.13253 D12 -3.05846 0.00009 0.00000 0.00030 0.00030 -3.05816 D13 0.10111 0.00007 0.00000 0.00023 0.00023 0.10134 D14 -1.42753 0.00012 0.00000 0.00038 0.00038 -1.42716 D15 2.71926 0.00011 0.00000 0.00035 0.00035 2.71961 D16 0.67988 0.00011 0.00000 0.00036 0.00036 0.68025 D17 1.61248 0.00000 0.00000 0.00000 0.00000 1.61248 D18 -0.52391 -0.00001 0.00000 -0.00002 -0.00002 -0.52394 D19 -2.56329 -0.00000 0.00000 -0.00001 -0.00001 -2.56330 D20 -0.00337 -0.00001 0.00000 -0.00002 -0.00002 -0.00339 D21 3.12921 -0.00001 0.00000 -0.00004 -0.00004 3.12917 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13401 0.00000 0.00000 0.00002 0.00002 -3.13400 D24 0.00615 0.00001 0.00000 0.00002 0.00002 0.00618 D25 3.12880 0.00003 0.00000 0.00010 0.00010 3.12889 D26 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D27 3.13948 0.00001 0.00000 0.00004 0.00004 3.13952 D28 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D29 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D30 1.12676 0.00009 0.00000 0.00030 0.00030 1.12705 D31 -3.04240 0.00009 0.00000 0.00029 0.00029 -3.04211 D32 -0.92035 0.00009 0.00000 0.00028 0.00028 -0.92007 D33 -3.04880 0.00009 0.00000 0.00030 0.00030 -3.04851 D34 -0.93478 0.00009 0.00000 0.00029 0.00029 -0.93449 D35 1.18727 0.00009 0.00000 0.00028 0.00028 1.18755 D36 -0.96361 0.00009 0.00000 0.00028 0.00028 -0.96334 D37 1.15041 0.00008 0.00000 0.00027 0.00027 1.15068 D38 -3.01073 0.00008 0.00000 0.00026 0.00026 -3.01047 D39 -1.00579 -0.00002 0.00000 -0.00005 -0.00005 -1.00584 D40 1.13272 -0.00001 0.00000 -0.00004 -0.00004 1.13268 D41 -3.09087 -0.00002 0.00000 -0.00006 -0.00006 -3.09093 D42 -3.11261 -0.00001 0.00000 -0.00004 -0.00004 -3.11265 D43 -0.97410 -0.00001 0.00000 -0.00003 -0.00003 -0.97413 D44 1.08550 -0.00002 0.00000 -0.00005 -0.00005 1.08544 D45 1.05495 -0.00002 0.00000 -0.00007 -0.00007 1.05487 D46 -3.08973 -0.00002 0.00000 -0.00006 -0.00006 -3.08979 D47 -1.03013 -0.00003 0.00000 -0.00008 -0.00008 -1.03022 D48 -0.00959 0.00005 0.00000 0.00015 0.00015 -0.00944 D49 -3.11866 0.00005 0.00000 0.00016 0.00016 -3.11849 D50 2.06815 0.00005 0.00000 0.00017 0.00017 2.06832 D51 -1.04092 0.00006 0.00000 0.00018 0.00018 -1.04074 D52 -2.10748 0.00005 0.00000 0.00016 0.00016 -2.10732 D53 1.06664 0.00005 0.00000 0.00017 0.00017 1.06681 D54 1.01791 0.00001 0.00000 0.00004 0.00004 1.01795 D55 3.11438 0.00001 0.00000 0.00004 0.00004 3.11442 D56 -1.07513 0.00001 0.00000 0.00004 0.00004 -1.07509 D57 -1.12217 0.00000 0.00000 0.00001 0.00001 -1.12216 D58 0.97430 0.00000 0.00000 0.00001 0.00001 0.97431 D59 3.06798 0.00000 0.00000 0.00001 0.00001 3.06799 D60 3.08955 0.00001 0.00000 0.00003 0.00003 3.08958 D61 -1.09717 0.00001 0.00000 0.00003 0.00003 -1.09714 D62 0.99651 0.00001 0.00000 0.00003 0.00003 0.99654 D63 2.26717 0.00003 0.00000 0.00011 0.00011 2.26728 D64 -0.87695 0.00002 0.00000 0.00006 0.00006 -0.87689 D65 -1.86862 0.00004 0.00000 0.00013 0.00013 -1.86849 D66 1.27045 0.00003 0.00000 0.00008 0.00008 1.27053 D67 0.21207 0.00004 0.00000 0.00013 0.00013 0.21220 D68 -2.93205 0.00003 0.00000 0.00009 0.00009 -2.93197 D69 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D71 3.11499 0.00001 0.00000 0.00002 0.00002 3.11501 D72 -0.01758 0.00001 0.00000 0.00002 0.00002 -0.01756 D73 3.00763 0.00001 0.00000 0.00003 0.00003 3.00766 D74 -0.13474 0.00001 0.00000 0.00002 0.00002 -0.13471 D75 -0.14344 0.00001 0.00000 0.00003 0.00003 -0.14341 D76 2.99738 0.00001 0.00000 0.00003 0.00003 2.99740 D77 3.13633 0.00000 0.00000 0.00001 0.00001 3.13634 D78 -0.01623 0.00001 0.00000 0.00002 0.00002 -0.01622 D79 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D80 3.12612 0.00001 0.00000 0.00002 0.00002 3.12614 D81 -3.13780 -0.00000 0.00000 -0.00001 -0.00001 -3.13781 D82 -0.00250 -0.00000 0.00000 -0.00001 -0.00001 -0.00251 D83 0.00303 -0.00000 0.00000 -0.00001 -0.00001 0.00302 D84 3.13834 -0.00000 0.00000 -0.00001 -0.00001 3.13832 D85 0.00291 -0.00000 0.00000 -0.00001 -0.00001 0.00290 D86 3.13937 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D87 -3.12785 -0.00000 0.00000 -0.00001 -0.00001 -3.12787 D88 0.00861 -0.00000 0.00000 -0.00001 -0.00001 0.00860 D89 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D90 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00362 -0.00000 0.00000 -0.00001 -0.00001 0.00361 D92 -3.13628 -0.00000 0.00000 -0.00001 -0.00001 -3.13629 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00212 0.00000 0.00000 0.00001 0.00001 0.00213 D95 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00164 D96 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14116 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11620 0.00000 0.00000 0.00002 0.00002 -3.11618 D102 0.02321 -0.00000 0.00000 -0.00000 -0.00000 0.02321 D103 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00541 D104 3.13399 -0.00000 0.00000 -0.00001 -0.00001 3.13398 D105 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D106 3.11617 -0.00000 0.00000 -0.00001 -0.00001 3.11616 D107 -3.11135 -0.00000 0.00000 -0.00000 -0.00000 -3.11135 D108 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D109 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14141 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00238 0.00000 0.00000 0.00001 0.00001 0.00239 D112 -3.13816 0.00000 0.00000 0.00001 0.00001 -3.13815 D113 -3.13781 0.00000 0.00000 0.00001 0.00001 -3.13780 D114 0.00048 0.00000 0.00000 0.00001 0.00001 0.00048 D115 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D116 3.14102 0.00000 0.00000 0.00001 0.00001 3.14102 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D120 -0.00399 -0.00000 0.00000 -0.00001 -0.00001 -0.00400 D121 3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02112 0.00000 0.00000 0.00000 0.00000 -0.02111 D124 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031806 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.587455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897786 8.118174 6.743355 2 9 0 -1.895378 10.870359 2.932215 3 9 0 2.410063 9.416518 -0.036519 4 8 0 1.157286 8.360459 4.466920 5 7 0 1.098441 11.262238 4.974747 6 7 0 2.325364 11.017018 5.504581 7 7 0 2.372919 12.869386 4.182399 8 7 0 -0.470615 7.313711 6.520310 9 7 0 3.580136 4.002558 12.049269 10 6 0 3.042153 12.011176 4.997059 11 6 0 1.151817 12.358863 4.190990 12 6 0 -0.010985 10.357677 5.183843 13 6 0 0.016604 9.149813 4.212281 14 6 0 -1.284465 8.304781 4.404459 15 6 0 -1.282210 7.077625 3.493606 16 6 0 -1.427692 7.885800 5.837742 17 6 0 -2.151067 7.397220 8.105037 18 6 0 -0.857418 7.032178 7.813677 19 6 0 2.833615 4.512770 11.338885 20 6 0 0.086768 6.388855 8.728225 21 6 0 -0.212756 6.231309 10.091283 22 6 0 0.680920 5.616900 10.949981 23 6 0 1.909633 5.143997 10.459828 24 6 0 2.222171 5.298819 9.100298 25 6 0 1.318449 5.914057 8.250495 26 6 0 0.129921 9.638801 2.777812 27 6 0 1.231217 9.291024 1.993666 28 6 0 1.335061 9.769770 0.696586 29 6 0 0.378458 10.596546 0.127396 30 6 0 -0.721580 10.954670 0.899399 31 6 0 -0.823096 10.475531 2.195329 32 1 0 4.091424 12.121709 5.234671 33 1 0 0.284118 12.744340 3.672286 34 1 0 0.996759 7.913372 5.317801 35 1 0 -2.137121 8.940080 4.146847 36 1 0 -2.700749 7.269220 9.026377 37 1 0 -1.151815 6.602180 10.489596 38 1 0 0.439793 5.502550 12.001289 39 1 0 3.170380 4.933824 8.720187 40 1 0 1.557870 6.028193 7.198897 41 1 0 2.001153 8.649807 2.403467 42 1 0 0.495171 10.951046 -0.890034 43 1 0 -1.498054 11.603643 0.511020 44 1 0 -0.934582 10.928150 5.065301 45 1 0 0.042430 9.997338 6.213768 46 1 0 -0.408234 6.454682 3.698120 47 1 0 -2.180598 6.477162 3.652442 48 1 0 -1.253251 7.377110 2.442766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806675 0.000000 3 F 8.707792 5.428063 0.000000 4 O 4.656658 4.239537 4.792251 0.000000 5 N 5.383581 3.645334 5.499075 2.946469 0.000000 6 N 6.100750 4.945022 5.768238 3.081957 1.358749 7 N 7.544060 4.876211 5.451876 4.678584 2.198871 8 N 2.566723 5.249202 7.464055 2.821729 4.521236 9 N 9.330300 12.659725 13.294597 9.074885 10.436026 10 C 7.313541 5.472135 5.698131 4.142646 2.083128 11 C 6.395098 3.617396 5.302114 4.007918 1.348965 12 C 3.972539 2.980539 5.830904 2.422337 1.446644 13 C 3.995532 2.873069 4.883859 1.410346 2.492803 14 C 2.847466 3.020416 5.882838 2.443184 3.840576 15 C 3.775406 3.882778 5.618282 2.923036 5.037089 16 C 1.742214 4.191469 7.181811 2.964214 4.304235 17 C 1.712175 6.235877 9.548110 5.010881 5.941076 18 C 2.547170 6.295845 8.831030 4.126033 5.456952 19 C 8.183324 11.552248 12.394594 8.052248 9.437606 20 C 3.979675 7.589896 9.559560 4.815803 6.233935 21 C 4.688099 8.695071 10.936046 6.167962 7.294411 22 C 6.062938 9.925760 11.752882 7.055787 8.230893 23 C 6.765292 10.194817 11.343640 6.842997 8.256938 24 C 6.302214 9.275857 10.023581 5.654716 7.337937 25 C 4.990615 7.948441 9.062751 4.508470 6.275506 26 C 5.215826 2.375376 3.628901 2.354299 2.898292 27 C 6.401858 3.626400 2.350974 2.643558 3.576333 28 C 7.563608 4.079837 1.348280 4.029042 4.537191 29 C 7.787619 3.621093 2.355155 4.943493 4.945536 30 C 6.850795 2.348883 3.612346 4.794505 4.473872 31 C 5.526844 1.359662 4.068903 3.681788 3.469347 32 H 8.194722 6.535211 6.158772 4.831730 3.124772 33 H 6.399796 2.968116 5.417497 4.540075 2.134514 34 H 4.152304 4.774856 5.738085 0.974502 3.367927 35 H 2.827718 2.293414 6.197131 3.360286 4.067763 36 H 2.443714 7.124300 10.623907 6.071564 6.840596 37 H 4.402383 8.711156 11.463270 6.685516 7.562629 38 H 6.754760 10.794188 12.810540 8.090065 9.109343 39 H 7.132361 9.716222 9.866739 5.821053 7.640032 40 H 4.942510 7.319568 8.034814 3.614365 5.705537 41 H 6.566343 4.515904 2.590094 2.248037 3.775072 42 H 8.820767 4.508971 2.598091 5.987194 5.903933 43 H 7.276657 2.560811 4.511839 5.763524 5.175248 44 H 3.816542 2.340198 6.284923 3.365562 2.062279 45 H 3.529389 3.909713 6.708885 2.640788 2.061627 46 H 4.270659 4.721908 5.537400 2.583387 5.197349 47 H 3.572257 4.460970 6.581977 3.918118 5.949583 48 H 4.663554 3.585342 4.870925 3.297705 5.199577 6 7 8 9 10 6 N 0.000000 7 N 2.276333 0.000000 8 N 4.750126 6.664611 0.000000 9 N 9.675229 11.914934 7.611946 0.000000 10 C 1.326543 1.359436 6.060200 10.684619 0.000000 11 C 2.214335 1.323555 5.788918 11.725063 2.084227 12 C 2.448700 3.604799 3.356059 10.020866 3.477154 13 C 3.238344 4.403219 2.989256 10.030523 4.237596 14 C 4.647297 5.853323 2.474146 10.030782 5.727841 15 C 5.707664 6.883233 3.142508 10.310083 6.730558 16 C 4.899077 6.482356 1.307356 8.873611 6.140439 17 C 6.316941 8.111605 2.311331 7.741278 7.610365 18 C 5.598302 7.595674 1.379013 6.841837 6.923180 19 C 8.752295 11.011838 6.479342 1.149894 9.822849 20 C 6.068203 8.239436 2.457829 5.378417 7.366573 21 C 7.098091 9.255522 3.740312 4.815296 8.363757 22 C 7.843332 10.062881 4.881310 3.495710 9.049833 23 C 7.695433 9.965058 5.088521 2.572895 8.847746 24 C 6.755563 9.028950 4.238777 3.495825 7.909784 25 C 5.881678 8.126372 2.855402 4.816611 7.122561 26 C 3.762276 4.176193 4.446681 11.385567 4.362833 27 C 4.062356 4.347265 5.224606 11.601743 4.438365 28 C 5.064893 4.778667 6.573314 12.929985 5.141218 29 C 5.734227 5.058332 7.236524 13.995088 5.728007 30 C 5.522269 4.901036 6.701806 13.825926 5.663277 31 C 4.599691 4.460213 5.369060 12.585228 5.014782 32 H 2.100515 2.149315 6.751439 10.612294 1.081502 33 H 3.241547 2.153820 6.178397 12.548160 3.146316 34 H 3.381227 5.267355 1.989676 8.202498 4.591134 35 H 5.105966 5.981737 3.325003 10.932266 6.081067 36 H 7.191027 8.975974 3.354974 7.697953 8.467732 37 H 7.512120 9.564641 4.089687 5.619785 8.775795 38 H 8.727654 10.915232 5.843824 3.480523 9.909275 39 H 6.932490 9.176089 4.874440 3.481084 7.997940 40 H 5.324296 7.521003 2.495554 5.631951 6.545783 41 H 3.914807 4.594307 4.984294 10.822736 4.371407 42 H 6.651696 5.738950 8.311206 15.007467 6.501450 43 H 6.316511 5.483208 7.454576 14.720588 6.395632 44 H 3.290610 3.935413 3.923835 10.822306 4.122138 45 H 2.598939 4.219751 2.749371 9.083272 3.812383 46 H 5.617007 7.008407 2.950691 9.574012 6.668361 47 H 6.659160 7.866124 3.442168 10.479334 7.727253 48 H 5.952322 6.807388 4.152457 11.270942 6.815386 11 12 13 14 15 11 C 0.000000 12 C 2.518454 0.000000 13 C 3.403992 1.550364 0.000000 14 C 4.734619 2.538419 1.563263 0.000000 15 C 5.856817 3.902775 2.548995 1.528257 0.000000 16 C 5.419774 2.923152 2.515123 1.500120 2.483804 17 C 7.130688 4.677353 4.787894 3.907550 4.703440 18 C 6.747922 4.323357 4.268295 3.663967 4.341143 19 C 10.746256 8.952052 8.956908 8.912026 9.223172 20 C 7.573759 5.322006 5.293540 4.924024 5.454332 21 C 8.615244 6.414872 6.567567 6.147180 6.737160 22 C 9.558230 7.496802 7.636714 7.343794 7.847619 23 C 9.587852 7.662065 7.659110 7.540578 7.902849 24 C 8.665517 6.776256 6.602075 6.586593 6.846885 25 C 7.618587 5.560351 5.335924 5.223286 5.544845 26 C 3.231111 2.515078 1.519753 2.534970 3.010996 27 C 3.774410 3.585811 2.533274 3.621222 3.669642 28 C 4.352912 4.721541 3.805626 4.770370 4.681995 29 C 4.496292 5.077044 4.348593 5.129402 5.145094 30 C 4.039300 4.383812 3.844166 4.429921 4.698478 31 C 3.380811 3.099134 2.555527 3.131337 3.666343 32 H 3.128386 4.465888 5.146028 6.645177 7.572981 33 H 1.081918 2.840431 3.644692 4.765104 5.881919 34 H 4.588696 2.647285 1.926568 2.488248 3.036422 35 H 4.744169 2.757788 2.164902 1.094071 2.150892 36 H 8.007977 5.615912 5.839192 4.943722 5.714938 37 H 8.838470 6.599717 6.874614 6.320232 7.013339 38 H 10.417138 8.381708 8.611054 8.278731 8.821951 39 H 8.928573 7.214221 6.931240 7.059356 7.192954 40 H 7.020667 5.026547 4.586926 4.590273 4.785033 41 H 4.204011 3.833538 2.731346 3.862421 3.800083 42 H 5.313186 6.123746 5.432042 6.180734 6.113818 43 H 4.597212 5.059553 4.691993 5.107541 5.424688 44 H 2.676643 1.092027 2.189721 2.727856 4.173441 45 H 3.301389 1.092448 2.173687 2.810516 4.204602 46 H 6.126665 4.195062 2.776433 2.165539 1.092574 47 H 6.781550 4.702212 3.504879 2.169971 1.092193 48 H 5.801595 4.235624 2.808237 2.170204 1.093067 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226702 1.375381 0.000000 19 C 7.732958 6.604913 5.691945 0.000000 20 C 3.590171 2.532403 1.463472 4.228523 0.000000 21 C 4.722925 3.010244 2.498894 3.713524 1.404443 22 C 5.977386 4.391286 3.769071 2.450397 2.425929 23 C 6.326049 5.206855 4.268948 1.423001 2.805523 24 C 5.536988 4.951671 3.760824 2.450104 2.426224 25 C 4.153364 3.776039 2.485035 3.714497 1.403815 26 C 3.855170 6.213446 5.755802 10.338188 6.780223 27 C 4.880714 7.237071 6.583108 10.617557 7.422037 28 C 6.132995 8.524508 7.934378 11.964123 8.803184 29 C 6.574068 8.959740 8.562186 12.989904 9.579353 30 C 5.856944 8.162114 7.950575 12.771858 9.098935 31 C 4.509924 6.794421 6.589666 11.512197 7.759349 32 H 6.983356 8.338375 7.552857 9.835623 7.817149 33 H 5.587925 7.360102 7.147238 11.534098 8.123648 34 H 2.479730 4.236025 3.231698 7.154830 3.844897 35 H 2.115165 4.248280 4.327051 9.799730 5.695916 36 H 3.488301 1.080464 2.219167 6.601128 2.938399 37 H 4.833583 2.704942 2.726189 4.579365 2.163798 38 H 6.867072 5.048079 4.643125 2.673729 3.409268 39 H 6.177775 5.896145 4.631199 2.673626 3.409669 40 H 3.770547 4.056049 2.686923 4.589503 2.152455 41 H 4.912731 7.163645 6.329180 9.881790 6.984221 42 H 7.639116 10.027141 9.640623 14.016639 10.653229 43 H 6.496251 8.705717 8.639300 13.648681 9.860433 44 H 3.177376 4.815319 4.768450 9.732125 5.921601 45 H 2.600240 3.892164 3.487350 8.008622 4.398365 46 H 2.768642 4.831849 4.180081 8.524195 5.054832 47 H 2.706781 4.546755 4.401673 9.385232 5.559885 48 H 3.437304 5.733044 5.396513 10.200385 6.502253 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413008 1.404857 0.000000 24 C 2.789347 2.428571 1.403557 0.000000 25 C 2.415313 2.789619 2.413223 1.384701 0.000000 26 C 8.075598 9.124891 9.076563 7.949012 6.725814 27 C 8.776008 9.696267 9.451665 8.211206 7.110515 28 C 10.157597 11.081802 10.818909 9.560269 8.481058 29 C 10.894213 11.917076 11.782781 10.581974 9.423058 30 C 10.346969 11.466168 11.492998 10.387929 9.143747 31 C 8.985100 10.124835 10.207595 9.151535 7.877708 32 H 8.764101 9.306388 8.986153 8.061576 7.437710 33 H 9.158055 10.194248 10.318829 9.415686 8.287496 34 H 5.203690 6.090566 5.911279 4.758656 3.563908 35 H 6.810062 8.078831 8.404772 7.536504 6.159359 36 H 2.898516 4.226831 5.275128 5.303121 4.311892 37 H 1.085371 2.131114 3.391113 3.874620 3.404304 38 H 2.145934 1.084650 2.159883 3.410883 3.874252 39 H 3.874142 3.411156 2.158704 1.084806 2.147351 40 H 3.397391 3.874124 3.396941 2.142104 1.084531 41 H 8.357813 9.164303 8.786583 7.491697 6.491390 42 H 11.973571 12.987439 12.827388 11.607624 10.468921 43 H 11.058725 12.229510 12.341723 11.285680 10.010172 44 H 6.916779 8.090035 8.405171 7.611547 6.353167 45 H 5.411397 6.482871 6.713449 5.929537 4.738108 46 H 6.400050 7.380897 7.267125 6.118708 4.898758 47 H 6.737323 7.885583 8.052815 7.102958 5.805386 48 H 7.803544 8.900116 8.903028 7.792342 6.517966 26 27 28 29 30 26 C 0.000000 27 C 1.395954 0.000000 28 C 2.408531 1.386506 0.000000 29 C 2.829090 2.431985 1.386588 0.000000 30 C 2.446426 2.789006 2.382204 1.390800 0.000000 31 C 1.395580 2.379900 2.720656 2.394728 1.385393 32 H 5.281524 5.166979 5.807182 6.495882 6.581912 33 H 3.235464 3.954763 4.336742 4.145861 3.450108 34 H 3.190620 3.605935 4.991622 5.875544 5.632447 35 H 2.738968 4.013110 4.964749 5.022749 4.075322 36 H 7.257560 8.307050 9.587802 9.987216 9.140429 37 H 8.386627 9.224399 10.588731 11.210347 10.540453 38 H 10.113215 10.729930 12.116393 12.920599 12.422816 39 H 8.166579 8.245704 9.546358 10.662894 10.609555 40 H 5.884005 6.152008 7.505271 8.500999 8.315633 41 H 2.149362 1.082542 2.147426 3.406381 3.871420 42 H 3.912607 3.407809 2.148998 1.083723 2.163924 43 H 3.413100 3.872385 3.379950 2.163957 1.083935 44 H 2.833406 4.099489 5.057548 5.120248 4.171428 45 H 3.455719 4.440874 5.671153 6.125022 5.453688 46 H 3.357855 3.692939 4.799801 5.524852 5.308570 47 H 4.012410 4.723329 5.651390 5.995335 5.454911 48 H 2.672203 3.168176 3.933615 4.288145 3.932378 31 32 33 34 35 31 C 0.000000 32 H 6.008328 0.000000 33 H 2.924862 4.162246 0.000000 34 H 4.430165 5.224362 5.153040 0.000000 35 H 2.809394 7.078199 4.534314 3.499495 0.000000 36 H 7.776197 9.168278 8.219043 5.276366 5.188378 37 H 9.160009 9.250460 9.287828 5.751787 6.831330 38 H 11.067171 10.145679 11.038117 7.126800 8.952617 39 H 9.446276 8.041321 9.737349 5.017825 8.070631 40 H 7.105174 6.885348 7.691947 2.721630 5.607767 41 H 3.369417 4.943587 4.617717 3.169304 4.499883 42 H 3.388717 7.198298 4.906650 6.929377 6.028525 43 H 2.136610 7.336452 3.804068 6.553421 4.552165 44 H 2.907582 5.168559 2.593119 3.589250 2.498416 45 H 4.138315 4.676103 3.750141 2.460979 3.184399 46 H 4.312507 7.397507 6.327702 2.593289 3.060655 47 H 4.466872 8.585023 6.734444 3.864158 2.512427 48 H 3.137909 7.672777 5.716851 3.689980 2.475479 36 37 38 39 40 36 H 0.000000 37 H 2.232744 0.000000 38 H 4.672710 2.455121 0.000000 39 H 6.325977 4.959394 4.306412 0.000000 40 H 4.797465 4.301227 4.958766 2.472277 0.000000 41 H 8.238741 8.917369 10.220629 7.421359 5.483203 42 H 11.050111 12.293135 13.995548 11.649895 9.528621 43 H 9.630421 11.167206 13.153131 11.561625 9.227785 44 H 5.674261 6.941482 8.912573 8.132702 5.896959 45 H 4.783141 5.588920 7.338693 6.457971 4.361325 46 H 5.857425 6.833653 8.400495 6.351429 4.037685 47 H 5.456839 6.915251 8.804519 7.529734 5.172529 48 H 6.741723 8.084694 9.886644 8.058795 5.687070 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954892 2.522257 0.000000 44 H 4.571077 6.124601 4.638455 0.000000 45 H 4.491195 7.181820 6.121653 1.771987 0.000000 46 H 3.507113 6.487263 6.152813 4.707243 4.368295 47 H 4.875179 6.914438 6.051049 4.833220 4.888137 48 H 3.494632 5.190140 4.653510 4.425961 4.771252 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772242 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397186 0.0703792 0.0647150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1729461396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000521 0.000186 -0.000262 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1107 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3184 1786. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901648 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014678 -0.000011897 -0.000068776 2 9 -0.000003544 -0.000000753 0.000000048 3 9 0.000000411 0.000000048 -0.000002165 4 8 -0.000047267 -0.000043992 0.000077786 5 7 -0.000176469 0.000289621 0.000295861 6 7 0.000042044 -0.000081151 -0.000138081 7 7 0.000008292 -0.000014123 -0.000023087 8 7 0.000001143 0.000035995 0.000029948 9 7 0.030602622 -0.020914379 0.029097866 10 6 0.000011641 -0.000028316 -0.000042360 11 6 0.000008945 -0.000019008 -0.000025453 12 6 0.000003136 -0.000085877 -0.000171935 13 6 0.000030602 0.000009728 0.000000807 14 6 -0.000015990 -0.000031808 -0.000102039 15 6 -0.000036025 0.000020522 -0.000019880 16 6 -0.000025985 0.000041312 -0.000010260 17 6 0.000048675 -0.000030776 -0.000002047 18 6 -0.000074623 0.000028424 -0.000008232 19 6 -0.029765441 0.020350357 -0.028308415 20 6 0.000135387 -0.000078653 0.000115579 21 6 -0.000089575 0.000095080 -0.000229099 22 6 0.000597375 -0.000235325 -0.000199360 23 6 -0.001015482 0.000694690 -0.000983782 24 6 -0.000120003 -0.000086594 0.000663040 25 6 -0.000217948 0.000121784 -0.000069435 26 6 0.000096179 -0.000038078 -0.000001625 27 6 -0.000040781 -0.000063742 -0.000026820 28 6 -0.000003077 0.000002931 0.000001313 29 6 0.000001361 0.000002606 0.000000624 30 6 -0.000004000 -0.000000254 0.000000616 31 6 0.000039070 0.000057869 0.000021296 32 1 -0.000002014 0.000005763 0.000005236 33 1 -0.000001741 0.000002776 0.000005334 34 1 0.000001327 0.000013346 0.000022563 35 1 0.000006875 0.000033398 0.000049476 36 1 0.000009422 0.000006427 0.000001223 37 1 -0.000023611 0.000005872 -0.000019455 38 1 0.000001474 -0.000003755 0.000024191 39 1 0.000022443 -0.000010659 -0.000005511 40 1 -0.000019827 0.000007609 -0.000015531 41 1 0.000002295 0.000005376 0.000002182 42 1 -0.000004369 -0.000003470 -0.000001690 43 1 -0.000000666 0.000002017 0.000001083 44 1 -0.000058973 -0.000087302 0.000048152 45 1 0.000092478 0.000040315 0.000009557 46 1 -0.000007067 -0.000007605 0.000010682 47 1 -0.000007444 0.000006687 -0.000006691 48 1 0.000013402 -0.000003035 -0.000002738 ------------------------------------------------------------------- Cartesian Forces: Max 0.030602622 RMS 0.005481055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122459 RMS 0.002924074 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315012 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 -0.00004 0.00000 -0.00004 -0.00004 3.29227 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56939 0.00000 0.00000 0.00000 0.00000 2.56939 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56766 0.00000 0.00000 0.00000 0.00000 2.56766 R8 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R9 2.73376 0.00000 0.00000 0.00000 0.00000 2.73376 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50680 R11 2.56896 -0.00000 0.00000 -0.00000 -0.00000 2.56896 R12 2.50116 0.00000 0.00000 0.00000 0.00000 2.50116 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92976 0.00000 0.00000 0.00000 0.00000 2.92976 R19 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87192 0.00000 0.00000 0.00000 0.00000 2.87192 R23 2.88799 -0.00000 0.00000 -0.00000 -0.00000 2.88799 R24 2.83482 0.00000 0.00000 0.00000 0.00000 2.83482 R25 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63726 0.00000 0.00000 0.00000 0.00000 2.63727 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12149 0.00000 0.00000 0.00000 0.00000 2.12150 A5 2.24291 -0.00001 0.00000 -0.00001 -0.00001 2.24290 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14690 A12 1.93247 0.00000 0.00000 0.00000 0.00000 1.93248 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13703 A14 2.21352 -0.00000 0.00000 -0.00000 -0.00000 2.21352 A15 1.96375 0.00001 0.00000 0.00001 0.00001 1.96376 A16 1.88207 -0.00001 0.00000 -0.00001 -0.00001 1.88207 A17 1.88075 0.00001 0.00000 0.00001 0.00001 1.88076 A18 1.93266 0.00001 0.00000 0.00001 0.00001 1.93266 A19 1.91023 -0.00001 0.00000 -0.00001 -0.00001 1.91022 A20 1.89231 -0.00000 0.00000 -0.00000 -0.00000 1.89231 A21 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86523 -0.00000 0.00000 -0.00000 -0.00000 1.86522 A24 1.90635 -0.00001 0.00000 -0.00001 -0.00001 1.90634 A25 1.92000 0.00001 0.00000 0.00001 0.00001 1.92002 A26 1.93052 0.00000 0.00000 0.00000 0.00000 1.93053 A27 1.93859 0.00001 0.00000 0.00001 0.00001 1.93860 A28 1.92612 -0.00001 0.00000 -0.00002 -0.00002 1.92611 A29 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 A30 1.92338 0.00001 0.00000 0.00001 0.00001 1.92339 A31 1.90401 -0.00000 0.00000 -0.00000 -0.00000 1.90401 A32 1.88888 -0.00000 0.00000 -0.00000 -0.00000 1.88888 A33 1.92564 -0.00000 0.00000 -0.00000 -0.00000 1.92564 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89368 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98745 -0.00001 0.00000 -0.00002 -0.00002 1.98743 A40 2.14118 0.00002 0.00000 0.00002 0.00002 2.14120 A41 2.15455 -0.00000 0.00000 -0.00001 -0.00001 2.15454 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99137 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11123 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07478 0.00004 0.00000 0.00004 0.00004 2.07482 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10009 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09180 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10466 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A69 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08981 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A79 2.11983 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15046 0.00000 0.00000 0.00000 0.00000 2.15046 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13907 -0.00001 0.00000 -0.00001 -0.00001 3.13905 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D5 1.24691 -0.00002 0.00000 -0.00002 -0.00002 1.24689 D6 -0.85482 -0.00001 0.00000 -0.00001 -0.00001 -0.85483 D7 -2.95517 -0.00001 0.00000 -0.00001 -0.00001 -2.95518 D8 0.00709 0.00001 0.00000 0.00001 0.00001 0.00710 D9 3.06397 -0.00008 0.00000 -0.00009 -0.00009 3.06388 D10 -0.00884 -0.00001 0.00000 -0.00001 -0.00001 -0.00885 D11 -3.13253 -0.00003 0.00000 -0.00003 -0.00003 -3.13256 D12 -3.05816 0.00009 0.00000 0.00010 0.00010 -3.05807 D13 0.10134 0.00007 0.00000 0.00008 0.00008 0.10141 D14 -1.42716 0.00012 0.00000 0.00012 0.00012 -1.42703 D15 2.71961 0.00011 0.00000 0.00012 0.00012 2.71973 D16 0.68025 0.00011 0.00000 0.00012 0.00012 0.68036 D17 1.61248 0.00000 0.00000 0.00000 0.00000 1.61248 D18 -0.52394 -0.00000 0.00000 -0.00000 -0.00000 -0.52394 D19 -2.56330 -0.00000 0.00000 -0.00000 -0.00000 -2.56331 D20 -0.00339 -0.00001 0.00000 -0.00001 -0.00001 -0.00340 D21 3.12917 -0.00001 0.00000 -0.00001 -0.00001 3.12916 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13400 0.00000 0.00000 0.00001 0.00001 -3.13399 D24 0.00618 0.00001 0.00000 0.00001 0.00001 0.00619 D25 3.12889 0.00003 0.00000 0.00003 0.00003 3.12892 D26 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D27 3.13952 0.00001 0.00000 0.00001 0.00001 3.13953 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 1.12705 0.00010 0.00000 0.00010 0.00010 1.12716 D31 -3.04211 0.00008 0.00000 0.00009 0.00009 -3.04202 D32 -0.92007 0.00009 0.00000 0.00010 0.00010 -0.91998 D33 -3.04851 0.00010 0.00000 0.00010 0.00010 -3.04841 D34 -0.93449 0.00008 0.00000 0.00009 0.00009 -0.93440 D35 1.18755 0.00009 0.00000 0.00010 0.00010 1.18764 D36 -0.96334 0.00009 0.00000 0.00009 0.00009 -0.96324 D37 1.15068 0.00008 0.00000 0.00008 0.00008 1.15077 D38 -3.01047 0.00008 0.00000 0.00009 0.00009 -3.01038 D39 -1.00584 -0.00002 0.00000 -0.00002 -0.00002 -1.00586 D40 1.13268 -0.00001 0.00000 -0.00001 -0.00001 1.13267 D41 -3.09093 -0.00002 0.00000 -0.00002 -0.00002 -3.09095 D42 -3.11265 -0.00001 0.00000 -0.00002 -0.00002 -3.11267 D43 -0.97413 -0.00001 0.00000 -0.00001 -0.00001 -0.97414 D44 1.08544 -0.00002 0.00000 -0.00002 -0.00002 1.08542 D45 1.05487 -0.00002 0.00000 -0.00003 -0.00003 1.05485 D46 -3.08979 -0.00002 0.00000 -0.00002 -0.00002 -3.08981 D47 -1.03022 -0.00003 0.00000 -0.00003 -0.00003 -1.03024 D48 -0.00944 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0.21220 0.00004 0.00000 0.00004 0.00004 0.21224 D68 -2.93197 0.00003 0.00000 0.00003 0.00003 -2.93194 D69 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D70 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D71 3.11501 0.00000 0.00000 0.00001 0.00001 3.11502 D72 -0.01756 0.00000 0.00000 0.00001 0.00001 -0.01756 D73 3.00766 0.00001 0.00000 0.00001 0.00001 3.00766 D74 -0.13471 0.00000 0.00000 0.00000 0.00000 -0.13471 D75 -0.14341 0.00001 0.00000 0.00001 0.00001 -0.14341 D76 2.99740 0.00000 0.00000 0.00000 0.00000 2.99741 D77 3.13634 0.00000 0.00000 0.00000 0.00000 3.13634 D78 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01621 D79 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00448 D80 3.12614 0.00001 0.00000 0.00001 0.00001 3.12615 D81 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D82 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D83 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D84 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D85 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D86 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D87 -3.12787 -0.00000 0.00000 -0.00000 -0.00000 -3.12787 D88 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D91 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D92 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D95 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D96 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11618 0.00000 0.00000 0.00000 0.00000 -3.11618 D102 0.02321 -0.00000 0.00000 -0.00000 -0.00000 0.02321 D103 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D104 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D105 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D106 3.11616 -0.00000 0.00000 -0.00000 -0.00000 3.11616 D107 -3.11135 -0.00000 0.00000 -0.00000 -0.00000 -3.11135 D108 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D109 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00239 0.00000 0.00000 0.00000 0.00000 0.00240 D112 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13814 D113 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D114 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D120 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D121 3.11551 0.00000 0.00000 0.00000 0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02111 0.00000 0.00000 0.00000 0.00000 -0.02111 D124 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031588 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.664029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898371 8.118651 6.742720 2 9 0 -1.895324 10.870885 2.931625 3 9 0 2.410232 9.416432 -0.036647 4 8 0 1.156893 8.360647 4.466689 5 7 0 1.098146 11.262515 4.974420 6 7 0 2.325080 11.017214 5.504191 7 7 0 2.372689 12.869590 4.182022 8 7 0 -0.471234 7.314073 6.519908 9 7 0 3.596852 3.990549 12.065874 10 6 0 3.041907 12.011334 4.996645 11 6 0 1.151557 12.359137 4.190662 12 6 0 -0.011302 10.357965 5.183467 13 6 0 0.016308 9.150095 4.211913 14 6 0 -1.284845 8.305173 4.403961 15 6 0 -1.282612 7.078018 3.493107 16 6 0 -1.428232 7.886217 5.837237 17 6 0 -2.151770 7.397639 8.104483 18 6 0 -0.858124 7.032535 7.813255 19 6 0 2.833178 4.512556 11.339158 20 6 0 0.086023 6.389135 8.727903 21 6 0 -0.213490 6.231546 10.090855 22 6 0 0.680278 5.617016 10.949590 23 6 0 1.908787 5.144154 10.459634 24 6 0 2.221305 5.298982 9.100380 25 6 0 1.317648 5.914307 8.250361 26 6 0 0.129828 9.639052 2.777449 27 6 0 1.231158 9.291119 1.993418 28 6 0 1.335200 9.769836 0.696343 29 6 0 0.378767 10.596732 0.127044 30 6 0 -0.721304 10.955012 0.898930 31 6 0 -0.823016 10.475902 2.194856 32 1 0 4.091194 12.121806 5.234216 33 1 0 0.283864 12.744654 3.671979 34 1 0 0.996225 7.913595 5.317571 35 1 0 -2.137425 8.940544 4.146270 36 1 0 -2.701533 7.269664 9.025776 37 1 0 -1.152559 6.602425 10.489165 38 1 0 0.439111 5.502637 12.000899 39 1 0 3.169543 4.933945 8.720345 40 1 0 1.557187 6.028426 7.198781 41 1 0 2.000968 8.649807 2.403307 42 1 0 0.495631 10.951202 -0.890379 43 1 0 -1.497650 11.604084 0.510463 44 1 0 -0.934881 10.928457 5.064889 45 1 0 0.042057 9.997617 6.213392 46 1 0 -0.408711 6.454996 3.697709 47 1 0 -2.181070 6.477637 3.651857 48 1 0 -1.253522 7.377495 2.442267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806801 0.000000 3 F 8.707774 5.428065 0.000000 4 O 4.656612 4.239545 4.792242 0.000000 5 N 5.383577 3.645167 5.499126 2.946536 0.000000 6 N 6.100825 4.944827 5.768071 3.081951 1.358749 7 N 7.544048 4.875884 5.451869 4.678650 2.198874 8 N 2.566707 5.249259 7.463992 2.821670 4.521248 9 N 9.357623 12.686115 13.316129 9.099383 10.460103 10 C 7.313594 5.471853 5.697944 4.142662 2.083131 11 C 6.395047 3.617119 5.302257 4.008010 1.348966 12 C 3.972526 2.980506 5.830944 2.422339 1.446646 13 C 3.995524 2.873080 4.883859 1.410345 2.492810 14 C 2.847464 3.020486 5.882813 2.443173 3.840565 15 C 3.775391 3.882849 5.618224 2.923043 5.037093 16 C 1.742192 4.191539 7.181775 2.964179 4.304233 17 C 1.712212 6.235997 9.548057 5.010806 5.941087 18 C 2.547214 6.295953 8.830973 4.125976 5.456987 19 C 8.184242 11.553080 12.394992 8.052860 9.438335 20 C 3.979796 7.590036 9.559488 4.815762 6.234008 21 C 4.688257 8.695205 10.935891 6.167841 7.294446 22 C 6.063222 9.925956 11.752689 7.055683 8.230973 23 C 6.765490 10.194980 11.343532 6.842993 8.257061 24 C 6.302394 9.276112 10.023690 5.654897 7.338171 25 C 4.990684 7.948572 9.062733 4.508502 6.275611 26 C 5.215839 2.375378 3.628904 2.354297 2.898267 27 C 6.401840 3.626400 2.350976 2.643551 3.576376 28 C 7.563610 4.079838 1.348282 4.029034 4.537204 29 C 7.787662 3.621094 2.355155 4.943488 4.945485 30 C 6.850872 2.348883 3.612347 4.794503 4.473764 31 C 5.526915 1.359663 4.068904 3.681789 3.469236 32 H 8.194806 6.534915 6.158464 4.831722 3.124774 33 H 6.399685 2.967827 5.417787 4.540183 2.134512 34 H 4.152225 4.774867 5.738082 0.974510 3.367997 35 H 2.827738 2.293510 6.197133 3.360280 4.067714 36 H 2.443741 7.124425 10.623854 6.071488 6.840607 37 H 4.402573 8.711363 11.463195 6.685441 7.562706 38 H 6.755054 10.794414 12.810372 8.089978 9.109441 39 H 7.132526 9.716450 9.866821 5.821223 7.640251 40 H 4.942573 7.319690 8.034781 3.614391 5.705628 41 H 6.566289 4.515905 2.590095 2.248026 3.775175 42 H 8.820815 4.508972 2.598091 5.987188 5.903880 43 H 7.276763 2.560811 4.511840 5.763524 5.175107 44 H 3.816466 2.340209 6.285036 3.365562 2.062275 45 H 3.529421 3.909736 6.708877 2.640739 2.061636 46 H 4.270626 4.721967 5.537324 2.583399 5.197388 47 H 3.572238 4.461054 6.581917 3.918121 5.949578 48 H 4.663554 3.585408 4.870870 3.297722 5.199569 6 7 8 9 10 6 N 0.000000 7 N 2.276334 0.000000 8 N 4.750191 6.664637 0.000000 9 N 9.697789 11.936962 7.638905 0.000000 10 C 1.326544 1.359436 6.060260 10.705838 0.000000 11 C 2.214334 1.323556 5.788913 11.748689 2.084226 12 C 2.448704 3.604798 3.356023 10.046406 3.477156 13 C 3.238294 4.403188 2.989233 10.056138 4.237540 14 C 4.647283 5.853266 2.474162 10.057428 5.727800 15 C 5.707641 6.883178 3.142543 10.336051 6.730505 16 C 4.899124 6.482341 1.307376 8.900764 6.140467 17 C 6.317043 8.111639 2.311291 7.768368 7.610462 18 C 5.598413 7.595737 1.379019 6.869152 6.923292 19 C 8.753032 11.012568 6.480185 1.176353 9.823579 20 C 6.068345 8.239549 2.457902 5.405663 7.366726 21 C 7.098200 9.255607 3.740315 4.841640 8.363883 22 C 7.843461 10.063004 4.881399 3.521064 9.049981 23 C 7.695619 9.965239 5.088662 2.600072 8.847959 24 C 6.755851 9.029245 4.239008 3.521119 7.910101 25 C 5.881839 8.126528 2.855505 4.842908 7.122744 26 C 3.762125 4.176078 4.446662 11.410551 4.362655 27 C 4.062216 4.347245 5.224553 11.625271 4.438215 28 C 5.064703 4.778579 6.573270 12.953048 5.140988 29 C 5.733991 5.058108 7.236509 14.019036 5.727689 30 C 5.522024 4.900723 6.701818 13.851023 5.662935 31 C 4.599481 4.459944 5.369077 12.610790 5.014499 32 H 2.100516 2.149314 6.751522 10.631711 1.081502 33 H 3.241545 2.153820 6.178357 12.572498 3.146315 34 H 3.381292 5.267448 1.989592 8.227584 4.591217 35 H 5.105924 5.981623 3.325021 10.959221 6.080984 36 H 7.191143 8.976016 3.354934 7.724277 8.467847 37 H 7.512277 9.564768 4.089700 5.644892 8.775968 38 H 8.727809 10.915382 5.843910 3.501708 9.909453 39 H 6.932743 9.176373 4.874647 3.502164 7.998229 40 H 5.324407 7.521131 2.495645 5.657010 6.545914 41 H 3.914734 4.594406 4.984212 10.845309 4.371363 42 H 6.651448 5.738711 8.311190 15.031059 6.501111 43 H 6.316249 5.482825 7.454607 14.746097 6.395253 44 H 3.290625 3.935413 3.923751 10.848270 4.122150 45 H 2.598989 4.219780 2.749333 9.108951 3.812431 46 H 5.617012 7.008406 2.950717 9.599179 6.668350 47 H 6.659151 7.866057 3.442220 10.505507 7.727208 48 H 5.952254 6.807295 4.152488 11.296519 6.815278 11 12 13 14 15 11 C 0.000000 12 C 2.518450 0.000000 13 C 3.403996 1.550364 0.000000 14 C 4.734573 2.538405 1.563258 0.000000 15 C 5.856789 3.902768 2.548995 1.528256 0.000000 16 C 5.419736 2.923123 2.515107 1.500122 2.483815 17 C 7.130668 4.677336 4.787877 3.907562 4.703444 18 C 6.747939 4.323352 4.268296 3.664012 4.341191 19 C 10.746984 8.952787 8.957630 8.912857 9.223981 20 C 7.573826 5.322039 5.293574 4.924119 5.454429 21 C 8.615277 6.414878 6.567548 6.147235 6.737196 22 C 9.558316 7.496869 7.636739 7.343919 7.847712 23 C 9.587981 7.662147 7.659181 7.540723 7.902996 24 C 8.665765 6.776433 6.602287 6.586852 6.847182 25 C 7.618699 5.560399 5.335998 5.223409 5.545001 26 C 3.231094 2.515090 1.519754 2.534970 3.010987 27 C 3.774514 3.585845 2.533272 3.621198 3.669594 28 C 4.352985 4.721573 3.805626 4.770356 4.681956 29 C 4.496251 5.077064 4.348596 5.129411 5.145086 30 C 4.039143 4.383814 3.844171 4.429951 4.698500 31 C 3.380644 3.099127 2.555533 3.131373 3.666374 32 H 3.128385 4.465891 5.145956 6.645134 7.572915 33 H 1.081918 2.840423 3.644718 4.765044 5.881888 34 H 4.588780 2.647270 1.926565 2.488232 3.036437 35 H 4.744065 2.757764 2.164899 1.094073 2.150891 36 H 8.007956 5.615896 5.839174 4.943729 5.714935 37 H 8.838542 6.599771 6.874646 6.320329 7.013410 38 H 10.417243 8.381793 8.611098 8.278870 8.822056 39 H 8.928817 7.214379 6.931434 7.059598 7.193242 40 H 7.020771 5.026585 4.586994 4.590397 4.785198 41 H 4.204196 3.833578 2.731341 3.862377 3.800011 42 H 5.313144 6.123767 5.432046 6.180744 6.113808 43 H 4.596985 5.059547 4.692000 5.107585 5.424729 44 H 2.676629 1.092026 2.189725 2.727805 4.173403 45 H 3.301394 1.092448 2.173677 2.810530 4.204611 46 H 6.126689 4.195066 2.776438 2.165538 1.092575 47 H 6.781501 4.702198 3.504877 2.169969 1.092193 48 H 5.801556 4.235622 2.808243 2.170210 1.093069 16 17 18 19 20 16 C 0.000000 17 C 2.429531 0.000000 18 C 2.226756 1.375367 0.000000 19 C 7.733843 6.605795 5.692802 0.000000 20 C 3.590288 2.532479 1.463542 4.229310 0.000000 21 C 4.723007 3.010378 2.498919 3.714213 1.404343 22 C 5.977560 4.391554 3.769213 2.450831 2.425943 23 C 6.326227 5.207020 4.269086 1.423719 2.805591 24 C 5.537238 4.951763 3.760955 2.450506 2.426233 25 C 4.153486 3.776032 2.485051 3.715158 1.403713 26 C 3.855163 6.213446 5.755807 10.338854 6.780249 27 C 4.880681 7.237029 6.583069 10.618097 7.422003 28 C 6.132974 8.524483 7.934351 11.964632 8.803154 29 C 6.574073 8.959762 8.562198 12.990489 9.579370 30 C 5.856973 8.162177 7.950625 12.772546 9.099001 31 C 4.509955 6.794482 6.589720 11.512928 7.759427 32 H 6.983403 8.338513 7.553004 9.836341 7.817337 33 H 5.587847 7.360026 7.147210 11.534820 8.123677 34 H 2.479676 4.235914 3.231612 7.155485 3.844842 35 H 2.115168 4.248319 4.327111 9.800592 5.696031 36 H 3.488296 1.080461 2.219143 6.602000 2.938457 37 H 4.833689 2.705087 2.726202 4.579971 2.163705 38 H 6.867251 5.048341 4.643249 2.673896 3.409260 39 H 6.178005 5.896223 4.631305 2.673741 3.409653 40 H 3.770665 4.056033 2.686920 4.590069 2.152359 41 H 4.912673 7.163558 6.329100 9.882249 6.984136 42 H 7.639123 10.027167 9.640635 14.017198 10.653242 43 H 6.496298 8.705814 8.639376 13.649413 9.860529 44 H 3.177286 4.815250 4.768397 9.732857 5.921601 45 H 2.600241 3.892170 3.487348 8.009352 4.398390 46 H 2.768645 4.831821 4.180101 8.524944 5.054894 47 H 2.706797 4.546773 4.401742 9.386097 5.560016 48 H 3.437317 5.733058 5.396559 10.201160 6.502342 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789076 2.428062 1.403285 0.000000 25 C 2.415045 2.789347 2.413186 1.384830 0.000000 26 C 8.075572 9.124891 9.076605 7.949210 6.725875 27 C 8.775903 9.696159 9.451630 8.211361 7.110532 28 C 10.157499 11.081692 10.818862 9.560416 8.481073 29 C 10.894179 11.917045 11.782783 10.582148 9.423103 30 C 10.347004 11.466228 11.493063 10.388138 9.143827 31 C 8.985147 10.124921 10.207685 9.151757 7.877800 32 H 8.764269 9.306564 8.986408 8.061925 7.437925 33 H 9.158051 10.194311 10.318926 9.415904 8.287577 34 H 5.203551 6.090462 5.911293 4.758851 3.563947 35 H 6.810161 8.079013 8.404938 7.536757 6.159481 36 H 2.898696 4.227168 5.275300 5.303159 4.311854 37 H 1.085381 2.131270 3.391057 3.874357 3.404067 38 H 2.146035 1.084663 2.159619 3.410381 3.873995 39 H 3.873884 3.410654 2.158430 1.084820 2.147442 40 H 3.397152 3.873860 3.396869 2.142246 1.084537 41 H 8.357643 9.164114 8.786495 7.491819 6.491373 42 H 11.973533 12.987397 12.827377 11.607790 10.468961 43 H 11.058803 12.229624 12.341820 11.285903 10.010269 44 H 6.916770 8.090108 8.405230 7.611681 6.353174 45 H 5.411406 6.482943 6.713520 5.929671 4.738122 46 H 6.400028 7.380914 7.267237 6.119004 4.898908 47 H 6.737405 7.885739 8.053008 7.103277 5.805567 48 H 7.803574 8.900191 8.903156 7.792632 6.518112 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.408532 1.386506 0.000000 29 C 2.829093 2.431984 1.386587 0.000000 30 C 2.446428 2.789005 2.382203 1.390801 0.000000 31 C 1.395581 2.379899 2.720656 2.394729 1.385394 32 H 5.281306 5.166756 5.806854 6.495473 6.581507 33 H 3.235534 3.954977 4.336965 4.145979 3.450070 34 H 3.190621 3.605933 4.991621 5.875546 5.632452 35 H 2.738981 4.013107 4.964760 5.022783 4.075377 36 H 7.257561 8.307009 9.587780 9.987244 9.140499 37 H 8.386667 9.224364 10.588711 11.210396 10.540569 38 H 10.113239 10.729846 12.116309 12.920598 12.422909 39 H 8.166756 8.245838 9.546479 10.663039 10.609734 40 H 5.884059 6.152013 7.505273 8.501033 8.315702 41 H 2.149361 1.082542 2.147426 3.406380 3.871419 42 H 3.912609 3.407809 2.148997 1.083723 2.163925 43 H 3.413102 3.872384 3.379950 2.163957 1.083935 44 H 2.833470 4.099577 5.057654 5.120354 4.171514 45 H 3.455717 4.440865 5.671149 6.125026 5.453699 46 H 3.357843 3.692880 4.799748 5.524829 5.308580 47 H 4.012403 4.723282 5.651353 5.995332 5.454944 48 H 2.672198 3.168131 3.933576 4.288136 3.932401 31 32 33 34 35 31 C 0.000000 32 H 6.008009 0.000000 33 H 2.924776 4.162245 0.000000 34 H 4.430170 5.224445 5.153112 0.000000 35 H 2.809450 7.078117 4.534186 3.499477 0.000000 36 H 7.776262 9.168443 8.218957 5.276253 5.188414 37 H 9.160130 9.250676 9.287858 5.751680 6.831477 38 H 11.067285 10.145891 11.038198 7.126708 8.952817 39 H 9.446471 8.041635 9.737572 5.018017 8.070868 40 H 7.105257 6.885492 7.692036 2.721671 5.607889 41 H 3.369416 4.943466 4.617981 3.169298 4.499861 42 H 3.388719 7.197850 4.906774 6.929379 6.028562 43 H 2.136611 7.336011 3.803929 6.553427 4.552235 44 H 2.907646 5.168576 2.593089 3.589208 2.498353 45 H 4.138326 4.676160 3.750128 2.460911 3.184421 46 H 4.312528 7.397481 6.327726 2.593320 3.060655 47 H 4.466910 8.584975 6.734375 3.864166 2.512421 48 H 3.137941 7.672643 5.716830 3.690005 2.475487 36 37 38 39 40 36 H 0.000000 37 H 2.232944 0.000000 38 H 4.673049 2.455257 0.000000 39 H 6.326010 4.959144 4.305892 0.000000 40 H 4.797424 4.301026 4.958516 2.472395 0.000000 41 H 8.238653 8.917264 10.220462 7.421466 5.483170 42 H 11.050145 12.293185 13.995538 11.650030 9.528648 43 H 9.630529 11.167371 13.153281 11.561817 9.227871 44 H 5.674192 6.941521 8.912665 8.132824 5.896966 45 H 4.783149 5.588977 7.338782 6.458077 4.361318 46 H 5.857390 6.833661 8.400521 6.351722 4.037849 47 H 5.456848 6.915359 8.804685 7.530047 5.172719 48 H 6.741732 8.084769 9.886736 8.059075 5.687222 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954891 2.522258 0.000000 44 H 4.571157 6.124712 4.638531 0.000000 45 H 4.491177 7.181825 6.121669 1.771985 0.000000 46 H 3.507025 6.487237 6.152839 4.707216 4.368297 47 H 4.875104 6.914435 6.051105 4.833161 4.888150 48 H 3.494567 5.190129 4.653549 4.425947 4.771263 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772242 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395660 0.0703283 0.0646627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2946628994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000525 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2926 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2438 1668. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976278 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013453 -0.000043557 0.000008887 2 9 -0.000002958 -0.000003155 0.000001465 3 9 -0.000002312 0.000000679 0.000000038 4 8 -0.000054716 -0.000050290 0.000088530 5 7 -0.000176464 0.000285772 0.000293941 6 7 0.000043944 -0.000081873 -0.000136559 7 7 0.000004181 -0.000015734 -0.000022947 8 7 0.000012801 0.000028978 0.000005695 9 7 -0.010069439 0.006884524 -0.009579082 10 6 0.000010699 -0.000029955 -0.000040453 11 6 0.000009499 -0.000016267 -0.000028150 12 6 0.000005871 -0.000081569 -0.000171135 13 6 0.000040075 0.000015866 0.000001124 14 6 -0.000018212 -0.000025574 -0.000105737 15 6 -0.000037919 0.000011119 -0.000015470 16 6 0.000041844 0.000006397 0.000013445 17 6 -0.000018699 -0.000001591 -0.000002582 18 6 0.000026857 -0.000008166 0.000003769 19 6 0.009802179 -0.006694472 0.009317674 20 6 -0.000040122 0.000031548 -0.000036861 21 6 0.000030889 -0.000033652 0.000074838 22 6 -0.000192511 0.000080679 0.000066339 23 6 0.000334980 -0.000232833 0.000322276 24 6 0.000043336 0.000032514 -0.000218063 25 6 0.000075864 -0.000033183 0.000024095 26 6 0.000092959 -0.000037941 -0.000004929 27 6 -0.000039603 -0.000064838 -0.000024903 28 6 -0.000000205 0.000001892 0.000000169 29 6 -0.000000139 0.000003050 0.000001547 30 6 -0.000002809 -0.000000748 0.000000287 31 6 0.000038029 0.000058059 0.000021328 32 1 -0.000002303 0.000005479 0.000005304 33 1 -0.000002157 0.000003540 0.000006023 34 1 0.000013383 0.000021047 0.000007948 35 1 0.000006731 0.000032864 0.000051057 36 1 0.000002490 0.000009281 0.000005077 37 1 0.000004879 -0.000013622 0.000005207 38 1 0.000003592 0.000002919 -0.000007483 39 1 -0.000007029 0.000001026 -0.000000220 40 1 0.000005317 -0.000007924 0.000003661 41 1 0.000002375 0.000005621 0.000001046 42 1 -0.000004434 -0.000003428 -0.000001436 43 1 -0.000000582 0.000001819 0.000001369 44 1 -0.000058838 -0.000087036 0.000047943 45 1 0.000093776 0.000043073 0.000010777 46 1 -0.000007663 -0.000006837 0.000010411 47 1 -0.000006477 0.000006203 -0.000008036 48 1 0.000012493 0.000000300 0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.010069439 RMS 0.001804718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510564 RMS 0.000962749 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315863 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 0.00001 0.00000 0.00005 0.00005 3.29231 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56939 0.00000 0.00000 0.00000 0.00000 2.56939 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56766 0.00000 0.00000 0.00000 0.00000 2.56767 R8 2.54918 0.00000 0.00000 0.00001 0.00001 2.54918 R9 2.73376 -0.00000 0.00000 -0.00001 -0.00001 2.73376 R10 2.50680 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.50116 -0.00000 0.00000 -0.00001 -0.00001 2.50115 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92976 0.00000 0.00000 0.00001 0.00001 2.92977 R19 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87192 -0.00000 0.00000 -0.00000 -0.00000 2.87191 R23 2.88799 -0.00000 0.00000 -0.00000 -0.00000 2.88798 R24 2.83482 0.00000 0.00000 0.00000 0.00000 2.83482 R25 2.06750 0.00000 0.00000 0.00001 0.00001 2.06750 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63727 -0.00000 0.00000 -0.00000 -0.00000 2.63726 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61802 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A5 2.24290 -0.00001 0.00000 -0.00003 -0.00003 2.24287 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14690 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13703 A14 2.21352 0.00000 0.00000 0.00000 0.00000 2.21352 A15 1.96376 0.00000 0.00000 0.00001 0.00001 1.96377 A16 1.88207 -0.00001 0.00000 -0.00002 -0.00002 1.88205 A17 1.88076 0.00001 0.00000 0.00003 0.00003 1.88079 A18 1.93266 0.00001 0.00000 0.00002 0.00002 1.93269 A19 1.91022 -0.00001 0.00000 -0.00003 -0.00003 1.91019 A20 1.89231 -0.00000 0.00000 -0.00001 -0.00001 1.89230 A21 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86522 -0.00000 0.00000 -0.00001 -0.00001 1.86522 A24 1.90634 -0.00001 0.00000 -0.00002 -0.00002 1.90632 A25 1.92002 0.00001 0.00000 0.00004 0.00004 1.92006 A26 1.93053 -0.00001 0.00000 -0.00002 -0.00002 1.93050 A27 1.93860 0.00000 0.00000 0.00001 0.00001 1.93861 A28 1.92611 0.00001 0.00000 0.00002 0.00002 1.92613 A29 1.88157 -0.00001 0.00000 -0.00002 -0.00002 1.88155 A30 1.92339 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.90401 0.00000 0.00000 0.00001 0.00001 1.90402 A32 1.88888 -0.00001 0.00000 -0.00002 -0.00002 1.88885 A33 1.92564 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89368 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98743 0.00000 0.00000 0.00001 0.00001 1.98745 A40 2.14120 -0.00001 0.00000 -0.00004 -0.00004 2.14117 A41 2.15454 0.00001 0.00000 0.00002 0.00002 2.15457 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99137 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09710 0.00001 0.00000 0.00002 0.00002 2.09712 A53 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 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0.00000 -0.00001 -0.00001 -0.00401 D121 3.11551 0.00000 0.00000 0.00000 0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02111 0.00000 0.00000 0.00000 0.00000 -0.02111 D124 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031804 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.567658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897807 8.118024 6.743354 2 9 0 -1.894911 10.870823 2.932462 3 9 0 2.410058 9.416021 -0.036484 4 8 0 1.157371 8.360438 4.467084 5 7 0 1.098295 11.262498 4.974689 6 7 0 2.325562 11.017259 5.503725 7 7 0 2.372242 12.869735 4.181660 8 7 0 -0.470577 7.313718 6.520407 9 7 0 3.580022 4.002419 12.049393 10 6 0 3.042003 12.011484 4.995843 11 6 0 1.151166 12.359166 4.190955 12 6 0 -0.010868 10.357674 5.184032 13 6 0 0.016727 9.149840 4.212423 14 6 0 -1.284382 8.304857 4.404556 15 6 0 -1.282218 7.077760 3.493629 16 6 0 -1.427638 7.885805 5.837819 17 6 0 -2.151137 7.397009 8.105030 18 6 0 -0.857448 7.032064 7.813728 19 6 0 2.833515 4.512634 11.338996 20 6 0 0.086716 6.388728 8.728290 21 6 0 -0.212904 6.231024 10.091308 22 6 0 0.680756 5.616615 10.950021 23 6 0 1.909548 5.143860 10.459922 24 6 0 2.222178 5.298828 9.100430 25 6 0 1.318471 5.914069 8.250612 26 6 0 0.130091 9.638798 2.777950 27 6 0 1.231270 9.290771 1.993750 28 6 0 1.335168 9.769510 0.696671 29 6 0 0.378732 10.596515 0.127533 30 6 0 -0.721188 10.954888 0.899589 31 6 0 -0.822753 10.475756 2.195517 32 1 0 4.091411 12.122048 5.232837 33 1 0 0.283159 12.744594 3.672734 34 1 0 0.996828 7.913393 5.317984 35 1 0 -2.137002 8.940237 4.147003 36 1 0 -2.700868 7.268925 9.026330 37 1 0 -1.152034 6.601763 10.489579 38 1 0 0.439555 5.502146 12.001299 39 1 0 3.170443 4.933940 8.720357 40 1 0 1.557963 6.028312 7.199042 41 1 0 2.001084 8.649383 2.403513 42 1 0 0.495480 10.950995 -0.889900 43 1 0 -1.497526 11.604048 0.511254 44 1 0 -0.934608 10.927968 5.065771 45 1 0 0.042871 9.997269 6.213918 46 1 0 -0.408299 6.454730 3.698124 47 1 0 -2.180661 6.477364 3.652411 48 1 0 -1.253212 7.377306 2.442808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806932 0.000000 3 F 8.707722 5.428061 0.000000 4 O 4.656677 4.239519 4.792244 0.000000 5 N 5.383746 3.644638 5.499277 2.946711 0.000000 6 N 6.101297 4.944212 5.767583 3.081882 1.358751 7 N 7.544167 4.874909 5.451816 4.678797 2.198874 8 N 2.566722 5.249293 7.463950 2.821697 4.521445 9 N 9.330302 12.659711 13.294522 9.074854 10.436434 10 C 7.313971 5.470994 5.697376 4.142652 2.083129 11 C 6.395014 3.616291 5.302655 4.008256 1.348969 12 C 3.972648 2.980353 5.831070 2.422344 1.446642 13 C 3.995593 2.873054 4.883861 1.410347 2.492822 14 C 2.847459 3.020594 5.882722 2.443186 3.840552 15 C 3.775313 3.882991 5.618013 2.923093 5.037104 16 C 1.742216 4.191631 7.181706 2.964197 4.304345 17 C 1.712174 6.236063 9.548044 5.010895 5.941367 18 C 2.547170 6.295963 8.830950 4.126027 5.457256 19 C 8.183326 11.552246 12.394517 8.052218 9.438011 20 C 3.979675 7.589970 9.559481 4.815788 6.234296 21 C 4.688099 8.695168 10.936009 6.167978 7.294845 22 C 6.062938 9.925826 11.752841 7.055792 8.231338 23 C 6.765294 10.194835 11.343562 6.842971 8.257338 24 C 6.302216 9.275849 10.023461 5.654658 7.338270 25 C 4.990616 7.948456 9.062626 4.508410 6.275814 26 C 5.215875 2.375372 3.628900 2.354291 2.898186 27 C 6.401824 3.626397 2.350974 2.643551 3.576505 28 C 7.563587 4.079836 1.348280 4.029033 4.537241 29 C 7.787664 3.621095 2.355154 4.943483 4.945324 30 C 6.850916 2.348886 3.612346 4.794494 4.473431 31 C 5.526985 1.359665 4.068899 3.681777 3.468888 32 H 8.195306 6.534014 6.157537 4.831633 3.124773 33 H 6.399406 2.966987 5.418615 4.540492 2.134513 34 H 4.152317 4.774857 5.738069 0.974502 3.368182 35 H 2.827701 2.293661 6.197071 3.360284 4.067568 36 H 2.443713 7.124497 10.623849 6.071584 6.840910 37 H 4.402383 8.711300 11.463269 6.685561 7.563097 38 H 6.754760 10.794268 12.810523 8.090085 9.109820 39 H 7.132363 9.716178 9.866585 5.820969 7.640319 40 H 4.942513 7.319560 8.034642 3.614260 5.705764 41 H 6.566254 4.515901 2.590092 2.248036 3.775493 42 H 8.820810 4.508975 2.598090 5.987183 5.903713 43 H 7.276828 2.560817 4.511839 5.763513 5.174669 44 H 3.816310 2.340183 6.285363 3.365564 2.062257 45 H 3.529795 3.909737 6.708871 2.640598 2.061652 46 H 4.270553 4.722089 5.537118 2.583474 5.197506 47 H 3.572113 4.461217 6.581668 3.918177 5.949577 48 H 4.663480 3.585553 4.870605 3.297749 5.199492 6 7 8 9 10 6 N 0.000000 7 N 2.276336 0.000000 8 N 4.750605 6.664885 0.000000 9 N 9.676126 11.915924 7.611946 0.000000 10 C 1.326543 1.359437 6.060653 10.685839 0.000000 11 C 2.214336 1.323553 5.789037 11.725597 2.084225 12 C 2.448706 3.604777 3.356025 10.020825 3.477143 13 C 3.238122 4.403069 2.989247 10.030509 4.237339 14 C 4.647256 5.853093 2.474159 10.030799 5.727679 15 C 5.707558 6.882982 3.142583 10.310199 6.730317 16 C 4.899401 6.482400 1.307355 8.873612 6.140671 17 C 6.317739 8.111998 2.311331 7.741281 7.611118 18 C 5.599057 7.596132 1.379013 6.841838 6.923931 19 C 8.753202 11.012782 6.479343 1.149894 9.824042 20 C 6.069065 8.240081 2.457830 5.378418 7.367514 21 C 7.099139 9.256317 3.740314 4.815295 8.364921 22 C 7.844392 10.063776 4.881312 3.495710 9.051082 23 C 7.696348 9.965932 5.088522 2.572895 8.848891 24 C 6.756288 9.029699 4.238776 3.495826 7.910720 25 C 5.882361 8.126998 2.855401 4.816612 7.123381 26 C 3.761661 4.175715 4.446660 11.385537 4.362100 27 C 4.061793 4.347155 5.224524 11.601692 4.437747 28 C 5.064141 4.778290 6.573243 12.929926 5.140292 29 C 5.733290 5.057426 7.236500 13.995039 5.726743 30 C 5.521290 4.899789 6.701830 13.825894 5.661916 31 C 4.598842 4.459135 5.369096 12.585205 5.013644 32 H 2.100515 2.149314 6.752007 10.613922 1.081502 33 H 3.241547 2.153818 6.178331 12.548440 3.146314 34 H 3.381423 5.267668 1.989650 8.202468 4.591390 35 H 5.105799 5.981257 3.324994 10.932253 6.080722 36 H 7.191922 8.976433 3.354974 7.697957 8.468604 37 H 7.513256 9.565450 4.089693 5.619783 8.777024 38 H 8.728800 10.916199 5.843826 3.480521 9.910632 39 H 6.933060 9.176805 4.874438 3.481086 7.998758 40 H 5.324744 7.521484 2.495553 5.631951 6.546358 41 H 3.914517 4.594664 4.984168 10.822676 4.371202 42 H 6.650717 5.737989 8.311180 15.007412 6.500106 43 H 6.315464 5.481692 7.454629 14.720561 6.394127 44 H 3.290666 3.935399 3.923532 10.822019 4.122176 45 H 2.599121 4.219846 2.749366 9.083085 3.812553 46 H 5.617015 7.008388 2.950766 9.574143 6.668295 47 H 6.659133 7.865839 3.442278 10.479509 7.727063 48 H 5.951982 6.806930 4.152514 11.271046 6.814870 11 12 13 14 15 11 C 0.000000 12 C 2.518431 0.000000 13 C 3.403996 1.550370 0.000000 14 C 4.734442 2.538400 1.563265 0.000000 15 C 5.856695 3.902772 2.549008 1.528254 0.000000 16 C 5.419719 2.923151 2.515131 1.500123 2.483810 17 C 7.130792 4.677447 4.787947 3.907551 4.703399 18 C 6.748113 4.323388 4.268319 3.663977 4.341172 19 C 10.746760 8.952016 8.956897 8.912041 9.223281 20 C 7.574074 5.322013 5.293552 4.924036 5.454395 21 C 8.615624 6.414937 6.567610 6.147194 6.737192 22 C 9.558675 7.496841 7.636743 7.343809 7.847675 23 C 9.588313 7.662041 7.659105 7.540593 7.902948 24 C 8.665933 6.776178 6.602039 6.586608 6.847015 25 C 7.618930 5.560277 5.335890 5.223300 5.544966 26 C 3.231034 2.515131 1.519752 2.534952 3.010935 27 C 3.774809 3.585957 2.533276 3.621121 3.669424 28 C 4.353182 4.721668 3.805626 4.770290 4.681795 29 C 4.496109 5.077107 4.348591 5.129384 5.144997 30 C 4.038663 4.383796 3.844162 4.429971 4.698501 31 C 3.380142 3.099084 2.555521 3.131415 3.666412 32 H 3.128383 4.465881 5.145708 6.645009 7.572686 33 H 1.081917 2.840398 3.644791 4.764873 5.881793 34 H 4.589000 2.647245 1.926568 2.488275 3.036545 35 H 4.743739 2.757716 2.164893 1.094075 2.150900 36 H 8.008094 5.616024 5.839251 4.943721 5.714883 37 H 8.838839 6.599845 6.874691 6.320249 7.013333 38 H 10.417609 8.381775 8.611099 8.278746 8.821990 39 H 8.928995 7.214099 6.931177 7.059369 7.193111 40 H 7.020954 5.026417 4.586855 4.590287 4.785191 41 H 4.204736 3.833731 2.731353 3.862274 3.799793 42 H 5.312999 6.123811 5.432041 6.180714 6.113713 43 H 4.596300 5.059491 4.691988 5.107631 5.424777 44 H 2.676581 1.092024 2.189744 2.727684 4.173316 45 H 3.301402 1.092449 2.173660 2.810632 4.204684 46 H 6.126759 4.195097 2.776467 2.165534 1.092575 47 H 6.781349 4.702198 3.504890 2.169969 1.092193 48 H 5.801377 4.235601 2.808231 2.170202 1.093066 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226703 1.375381 0.000000 19 C 7.732959 6.604916 5.691946 0.000000 20 C 3.590171 2.532404 1.463472 4.228524 0.000000 21 C 4.722928 3.010244 2.498894 3.713524 1.404443 22 C 5.977387 4.391287 3.769072 2.450397 2.425929 23 C 6.326050 5.206857 4.268949 1.423001 2.805524 24 C 5.536988 4.951673 3.760825 2.450104 2.426225 25 C 4.153363 3.776041 2.485036 3.714497 1.403815 26 C 3.855166 6.213485 5.755811 10.338161 6.780220 27 C 4.880634 7.237040 6.583057 10.617504 7.421987 28 C 6.132931 8.524486 7.934335 11.964065 8.803137 29 C 6.574062 8.959773 8.562187 12.989860 9.579341 30 C 5.857001 8.162207 7.950624 12.771834 9.098960 31 C 4.509999 6.794529 6.589728 11.512181 7.759385 32 H 6.983671 8.339358 7.553816 9.837208 7.818358 33 H 5.587687 7.359871 7.147154 11.534342 8.123686 34 H 2.479723 4.236031 3.231689 7.154800 3.844879 35 H 2.115155 4.248261 4.327037 9.799717 5.695903 36 H 3.488303 1.080464 2.219167 6.601133 2.938401 37 H 4.833590 2.704940 2.726191 4.579363 2.163799 38 H 6.867075 5.048079 4.643125 2.673729 3.409268 39 H 6.177773 5.896147 4.631199 2.673628 3.409669 40 H 3.770547 4.056053 2.686925 4.589502 2.152456 41 H 4.912601 7.163566 6.329088 9.881725 6.984137 42 H 7.639108 10.027171 9.640621 14.016590 10.653213 43 H 6.496346 8.705850 8.639379 13.648665 9.860480 44 H 3.177089 4.815050 4.768154 9.731835 5.921305 45 H 2.600409 3.892471 3.487465 8.008454 4.398359 46 H 2.768632 4.831790 4.180101 8.524319 5.054895 47 H 2.706798 4.546695 4.401720 9.385398 5.559982 48 H 3.437309 5.733011 5.396536 10.200482 6.502305 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413008 1.404857 0.000000 24 C 2.789347 2.428571 1.403556 0.000000 25 C 2.415312 2.789618 2.413223 1.384701 0.000000 26 C 8.075629 9.124908 9.076543 7.948957 6.725763 27 C 8.775998 9.696251 9.451614 8.211115 7.110418 28 C 10.157589 11.081786 10.818854 9.560175 8.480963 29 C 10.894235 11.917084 11.782746 10.581903 9.422995 30 C 10.347025 11.466202 11.492988 10.387887 9.143719 31 C 8.985164 10.124877 10.207594 9.151503 7.877690 32 H 8.765617 9.308030 8.987661 8.062793 7.438761 33 H 9.158098 10.194365 10.319022 9.415897 8.287636 34 H 5.203695 6.090561 5.911252 4.758606 3.563855 35 H 6.810047 8.078817 8.404760 7.536494 6.159350 36 H 2.898513 4.226831 5.275133 5.303127 4.311897 37 H 1.085371 2.131113 3.391113 3.874620 3.404304 38 H 2.145933 1.084650 2.159882 3.410883 3.874251 39 H 3.874141 3.411156 2.158705 1.084806 2.147350 40 H 3.397391 3.874123 3.396941 2.142103 1.084531 41 H 8.357775 9.164265 8.786512 7.491582 6.491261 42 H 11.973590 12.987443 12.827348 11.607548 10.468854 43 H 11.058801 12.229560 12.341725 11.285652 10.010163 44 H 6.916514 8.089764 8.404880 7.611241 6.352855 45 H 5.411486 6.482878 6.713316 5.929307 4.737912 46 H 6.400080 7.380954 7.267235 6.118858 4.898897 47 H 6.737369 7.885665 8.052965 7.103157 5.805573 48 H 7.803573 8.900165 8.903114 7.792454 6.518067 26 27 28 29 30 26 C 0.000000 27 C 1.395954 0.000000 28 C 2.408530 1.386506 0.000000 29 C 2.829091 2.431986 1.386588 0.000000 30 C 2.446427 2.789008 2.382204 1.390801 0.000000 31 C 1.395578 2.379898 2.720652 2.394726 1.385392 32 H 5.280630 5.166064 5.805868 6.494256 6.580304 33 H 3.235743 3.955603 4.337602 4.146302 3.449940 34 H 3.190616 3.605921 4.991610 5.875540 5.632449 35 H 2.738979 4.013057 4.964720 5.022780 4.075420 36 H 7.257608 8.307030 9.587790 9.987261 9.140534 37 H 8.386695 9.224425 10.588760 11.210410 10.540551 38 H 10.113250 10.729936 12.116399 12.920627 12.422869 39 H 8.166495 8.245582 9.546230 10.662788 10.609478 40 H 5.883917 6.151864 7.505133 8.500900 8.315575 41 H 2.149363 1.082542 2.147426 3.406381 3.871421 42 H 3.912607 3.407810 2.148998 1.083723 2.163924 43 H 3.413101 3.872386 3.379951 2.163957 1.083935 44 H 2.833668 4.099849 5.057958 5.120637 4.171732 45 H 3.455718 4.440861 5.671147 6.125029 5.453706 46 H 3.357808 3.692723 4.799600 5.524755 5.308589 47 H 4.012346 4.723101 5.651166 5.995220 5.454934 48 H 2.672114 3.167909 3.933363 4.288012 3.932386 31 32 33 34 35 31 C 0.000000 32 H 6.007045 0.000000 33 H 2.924522 4.162243 0.000000 34 H 4.430167 5.224602 5.153317 0.000000 35 H 2.809514 7.077858 4.533789 3.499499 0.000000 36 H 7.776315 9.169430 8.218781 5.276374 5.188358 37 H 9.160115 9.252059 9.287816 5.751815 6.831317 38 H 11.067229 10.147474 11.038229 7.126806 8.952601 39 H 9.446210 8.042380 9.737619 5.017757 8.070623 40 H 7.105127 6.886068 7.692101 2.721541 5.607764 41 H 3.369415 4.943070 4.618759 3.169283 4.499790 42 H 3.388715 7.196526 4.907107 6.929372 6.028558 43 H 2.136611 7.334704 3.803503 6.553426 4.552306 44 H 2.907811 5.168617 2.592998 3.589112 2.498192 45 H 4.138333 4.676310 3.750086 2.460746 3.184541 46 H 4.312569 7.397379 6.327807 2.593457 3.060662 47 H 4.466944 8.584817 6.734165 3.864291 2.512423 48 H 3.137967 7.672146 5.716723 3.690082 2.475503 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.672708 2.455119 0.000000 39 H 6.325983 4.959393 4.306412 0.000000 40 H 4.797472 4.301228 4.958766 2.472275 0.000000 41 H 8.238672 8.917363 10.220615 7.421216 5.483017 42 H 11.050154 12.293196 13.995574 11.649782 9.528518 43 H 9.630568 11.167327 13.153198 11.561560 9.227749 44 H 5.674002 6.941255 8.912318 8.132394 5.896642 45 H 4.783474 5.589145 7.338751 6.457651 4.361032 46 H 5.857351 6.833639 8.400534 6.351616 4.037876 47 H 5.456756 6.915231 8.804573 7.529977 5.172769 48 H 6.741677 8.084691 9.886679 8.058932 5.687201 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954893 2.522258 0.000000 44 H 4.571418 6.125007 4.638705 0.000000 45 H 4.491167 7.181830 6.121678 1.771978 0.000000 46 H 3.506799 6.487155 6.152888 4.707156 4.368335 47 H 4.874874 6.914311 6.051151 4.833023 4.888266 48 H 3.494305 5.190002 4.653594 4.425906 4.771300 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772243 1.770083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397301 0.0703765 0.0647141 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1819293385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000514 0.000186 -0.000262 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3331 2930. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2785 2669. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901715 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014493 -0.000011587 -0.000068672 2 9 -0.000003744 -0.000001056 -0.000000101 3 9 0.000000246 -0.000000205 -0.000002280 4 8 -0.000047047 -0.000044219 0.000076599 5 7 -0.000173163 0.000283337 0.000286485 6 7 0.000041318 -0.000079806 -0.000136124 7 7 0.000008185 -0.000013813 -0.000022554 8 7 0.000001187 0.000035981 0.000029876 9 7 0.030602128 -0.020914304 0.029098434 10 6 0.000011056 -0.000026854 -0.000040446 11 6 0.000009215 -0.000020478 -0.000027677 12 6 0.000004235 -0.000084211 -0.000166248 13 6 0.000029659 0.000006171 0.000000682 14 6 -0.000016897 -0.000027775 -0.000100054 15 6 -0.000035436 0.000019589 -0.000018689 16 6 -0.000027614 0.000040668 -0.000010567 17 6 0.000048810 -0.000030405 -0.000001897 18 6 -0.000074615 0.000028377 -0.000008257 19 6 -0.029765056 0.020350029 -0.028309045 20 6 0.000135159 -0.000079058 0.000115535 21 6 -0.000089588 0.000095064 -0.000229093 22 6 0.000597344 -0.000235432 -0.000199376 23 6 -0.001015274 0.000695079 -0.000983722 24 6 -0.000120151 -0.000086914 0.000662958 25 6 -0.000217965 0.000121793 -0.000069434 26 6 0.000097630 -0.000033067 0.000000158 27 6 -0.000039789 -0.000062070 -0.000026205 28 6 -0.000003339 0.000002532 0.000001150 29 6 0.000001230 0.000002433 0.000000546 30 6 -0.000004055 -0.000000361 0.000000578 31 6 0.000037474 0.000055365 0.000020360 32 1 -0.000001941 0.000005603 0.000005037 33 1 -0.000002689 0.000005026 0.000008569 34 1 0.000000624 0.000012254 0.000021879 35 1 0.000007100 0.000032441 0.000046789 36 1 0.000009333 0.000006143 0.000001133 37 1 -0.000023298 0.000006502 -0.000019323 38 1 0.000001460 -0.000003813 0.000024177 39 1 0.000022507 -0.000010535 -0.000005491 40 1 -0.000019666 0.000007918 -0.000015464 41 1 0.000002303 0.000005415 0.000002239 42 1 -0.000004233 -0.000003223 -0.000001588 43 1 -0.000000694 0.000001991 0.000001077 44 1 -0.000058967 -0.000087476 0.000047111 45 1 0.000092551 0.000040904 0.000009703 46 1 -0.000006904 -0.000007431 0.000010366 47 1 -0.000007260 0.000006491 -0.000006376 48 1 0.000013126 -0.000003012 -0.000002759 ------------------------------------------------------------------- Cartesian Forces: Max 0.030602128 RMS 0.005481044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122453 RMS 0.002924071 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314998 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 -0.00004 0.00000 -0.00004 -0.00004 3.29227 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56939 0.00000 0.00000 0.00000 0.00000 2.56940 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84156 R7 2.56767 0.00000 0.00000 0.00000 0.00000 2.56767 R8 2.54918 0.00000 0.00000 0.00000 0.00000 2.54918 R9 2.73376 0.00000 0.00000 0.00000 0.00000 2.73376 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50680 R11 2.56896 -0.00000 0.00000 -0.00000 -0.00000 2.56896 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04453 R18 2.92977 0.00000 0.00000 0.00000 0.00000 2.92977 R19 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87191 0.00000 0.00000 0.00000 0.00000 2.87192 R23 2.88798 -0.00000 0.00000 -0.00000 -0.00000 2.88798 R24 2.83482 0.00000 0.00000 0.00000 0.00000 2.83483 R25 2.06750 0.00000 0.00000 0.00000 0.00000 2.06751 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65382 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65183 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63726 0.00000 0.00000 0.00000 0.00000 2.63726 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12150 0.00000 0.00000 0.00000 0.00000 2.12151 A5 2.24287 -0.00001 0.00000 -0.00001 -0.00001 2.24286 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77571 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13703 A14 2.21352 -0.00000 0.00000 -0.00000 -0.00000 2.21352 A15 1.96377 0.00001 0.00000 0.00001 0.00001 1.96378 A16 1.88205 -0.00001 0.00000 -0.00001 -0.00001 1.88204 A17 1.88079 0.00001 0.00000 0.00001 0.00001 1.88080 A18 1.93269 0.00001 0.00000 0.00001 0.00001 1.93269 A19 1.91019 -0.00001 0.00000 -0.00001 -0.00001 1.91017 A20 1.89230 -0.00000 0.00000 -0.00000 -0.00000 1.89230 A21 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86522 -0.00000 0.00000 -0.00000 -0.00000 1.86522 A24 1.90632 -0.00001 0.00000 -0.00001 -0.00001 1.90631 A25 1.92006 0.00001 0.00000 0.00001 0.00001 1.92007 A26 1.93050 0.00000 0.00000 0.00000 0.00000 1.93051 A27 1.93861 0.00001 0.00000 0.00001 0.00001 1.93861 A28 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92611 A29 1.88155 0.00000 0.00000 0.00000 0.00000 1.88155 A30 1.92339 0.00001 0.00000 0.00001 0.00001 1.92340 A31 1.90402 -0.00000 0.00000 -0.00000 -0.00000 1.90402 A32 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A33 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98745 -0.00001 0.00000 -0.00002 -0.00002 1.98743 A40 2.14117 0.00002 0.00000 0.00002 0.00002 2.14119 A41 2.15457 -0.00001 0.00000 -0.00001 -0.00001 2.15456 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07478 0.00004 0.00000 0.00004 0.00004 2.07482 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09180 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08981 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11983 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A81 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13902 -0.00001 0.00000 -0.00001 -0.00001 3.13900 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12039 -0.00000 0.00000 -0.00000 -0.00000 -3.12040 D5 1.24682 -0.00002 0.00000 -0.00002 -0.00002 1.24679 D6 -0.85488 -0.00001 0.00000 -0.00001 -0.00001 -0.85489 D7 -2.95521 -0.00001 0.00000 -0.00001 -0.00001 -2.95521 D8 0.00714 0.00001 0.00000 0.00001 0.00001 0.00715 D9 3.06362 -0.00008 0.00000 -0.00009 -0.00009 3.06353 D10 -0.00889 -0.00001 0.00000 -0.00001 -0.00001 -0.00891 D11 -3.13266 -0.00003 0.00000 -0.00003 -0.00003 -3.13269 D12 -3.05778 0.00009 0.00000 0.00009 0.00009 -3.05768 D13 0.10164 0.00007 0.00000 0.00008 0.00008 0.10172 D14 -1.42666 0.00011 0.00000 0.00012 0.00012 -1.42654 D15 2.72008 0.00011 0.00000 0.00011 0.00011 2.72019 D16 0.68072 0.00011 0.00000 0.00012 0.00012 0.68084 D17 1.61249 0.00000 0.00000 0.00000 0.00000 1.61249 D18 -0.52395 -0.00000 0.00000 -0.00000 -0.00000 -0.52396 D19 -2.56331 -0.00000 0.00000 -0.00000 -0.00000 -2.56331 D20 -0.00342 -0.00001 0.00000 -0.00001 -0.00001 -0.00343 D21 3.12912 -0.00001 0.00000 -0.00001 -0.00001 3.12911 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13397 D24 0.00621 0.00001 0.00000 0.00001 0.00001 0.00622 D25 3.12901 0.00002 0.00000 0.00003 0.00003 3.12903 D26 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D27 3.13956 0.00001 0.00000 0.00001 0.00001 3.13958 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D30 1.12745 0.00010 0.00000 0.00010 0.00010 1.12755 D31 -3.04173 0.00009 0.00000 0.00009 0.00009 -3.04164 D32 -0.91970 0.00009 0.00000 0.00010 0.00010 -0.91960 D33 -3.04811 0.00010 0.00000 0.00010 0.00010 -3.04801 D34 -0.93411 0.00008 0.00000 0.00009 0.00009 -0.93402 D35 1.18792 0.00009 0.00000 0.00010 0.00010 1.18802 D36 -0.96297 0.00009 0.00000 0.00009 0.00009 -0.96287 D37 1.15104 0.00008 0.00000 0.00008 0.00008 1.15112 D38 -3.01012 0.00008 0.00000 0.00009 0.00009 -3.01003 D39 -1.00591 -0.00002 0.00000 -0.00002 -0.00002 -1.00593 D40 1.13263 -0.00001 0.00000 -0.00001 -0.00001 1.13262 D41 -3.09101 -0.00002 0.00000 -0.00002 -0.00002 -3.09103 D42 -3.11271 -0.00001 0.00000 -0.00001 -0.00001 -3.11272 D43 -0.97416 -0.00001 0.00000 -0.00001 -0.00001 -0.97417 D44 1.08538 -0.00001 0.00000 -0.00002 -0.00002 1.08536 D45 1.05478 -0.00002 0.00000 -0.00002 -0.00002 1.05476 D46 -3.08986 -0.00002 0.00000 -0.00002 -0.00002 -3.08988 D47 -1.03032 -0.00002 0.00000 -0.00003 -0.00003 -1.03035 D48 -0.00924 0.00004 0.00000 0.00004 0.00004 -0.00920 D49 -3.11829 0.00004 0.00000 0.00005 0.00005 -3.11824 D50 2.06854 0.00005 0.00000 0.00005 0.00005 2.06859 D51 -1.04051 0.00005 0.00000 0.00006 0.00006 -1.04045 D52 -2.10711 0.00005 0.00000 0.00005 0.00005 -2.10706 D53 1.06704 0.00005 0.00000 0.00005 0.00005 1.06709 D54 1.01800 0.00001 0.00000 0.00001 0.00001 1.01800 D55 3.11446 0.00000 0.00000 0.00000 0.00000 3.11447 D56 -1.07504 0.00001 0.00000 0.00001 0.00001 -1.07503 D57 -1.12214 0.00001 0.00000 0.00001 0.00001 -1.12212 D58 0.97433 0.00001 0.00000 0.00001 0.00001 0.97434 D59 3.06802 0.00001 0.00000 0.00001 0.00001 3.06803 D60 3.08962 0.00001 0.00000 0.00001 0.00001 3.08963 D61 -1.09710 0.00001 0.00000 0.00001 0.00001 -1.09709 D62 0.99658 0.00001 0.00000 0.00001 0.00001 0.99659 D63 2.26742 0.00003 0.00000 0.00004 0.00004 2.26746 D64 -0.87680 0.00002 0.00000 0.00002 0.00002 -0.87678 D65 -1.86832 0.00004 0.00000 0.00004 0.00004 -1.86828 D66 1.27065 0.00003 0.00000 0.00003 0.00003 1.27067 D67 0.21237 0.00004 0.00000 0.00004 0.00004 0.21241 D68 -2.93185 0.00003 0.00000 0.00003 0.00003 -2.93182 D69 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D70 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D71 3.11503 0.00000 0.00000 0.00001 0.00001 3.11504 D72 -0.01754 0.00000 0.00000 0.00000 0.00000 -0.01753 D73 3.00769 0.00001 0.00000 0.00001 0.00001 3.00770 D74 -0.13468 0.00000 0.00000 0.00000 0.00000 -0.13468 D75 -0.14338 0.00001 0.00000 0.00001 0.00001 -0.14337 D76 2.99743 0.00000 0.00000 0.00000 0.00000 2.99744 D77 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D78 -0.01620 0.00000 0.00000 0.00000 0.00000 -0.01619 D79 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D80 3.12617 0.00001 0.00000 0.00001 0.00001 3.12617 D81 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D82 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D83 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D84 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D85 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00289 D86 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D87 -3.12788 -0.00000 0.00000 -0.00000 -0.00000 -3.12789 D88 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D91 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D92 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D95 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11616 0.00000 0.00000 0.00000 0.00000 -3.11616 D102 0.02320 -0.00000 0.00000 -0.00000 -0.00000 0.02320 D103 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D104 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D105 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D106 3.11615 -0.00000 0.00000 -0.00000 -0.00000 3.11614 D107 -3.11135 -0.00000 0.00000 -0.00000 -0.00000 -3.11135 D108 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D109 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D110 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D111 0.00241 0.00000 0.00000 0.00000 0.00000 0.00241 D112 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D113 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D120 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D121 3.11551 0.00000 0.00000 0.00000 0.00000 3.11551 D122 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D123 -0.02111 0.00000 0.00000 0.00000 0.00000 -0.02111 D124 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031587 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.655689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898393 8.118502 6.742718 2 9 0 -1.894859 10.871345 2.931873 3 9 0 2.410227 9.415939 -0.036613 4 8 0 1.156978 8.360623 4.466851 5 7 0 1.098002 11.262771 4.974362 6 7 0 2.325280 11.017452 5.503334 7 7 0 2.372013 12.869939 4.181285 8 7 0 -0.471195 7.314079 6.520004 9 7 0 3.596737 3.990413 12.065999 10 6 0 3.041758 12.011640 4.995431 11 6 0 1.150907 12.359439 4.190629 12 6 0 -0.011183 10.357960 5.183656 13 6 0 0.016431 9.150121 4.212055 14 6 0 -1.284763 8.305248 4.404057 15 6 0 -1.282620 7.078152 3.493129 16 6 0 -1.428179 7.886221 5.837313 17 6 0 -2.151841 7.397429 8.104475 18 6 0 -0.858154 7.032422 7.813305 19 6 0 2.833078 4.512423 11.339269 20 6 0 0.085971 6.389009 8.727967 21 6 0 -0.213639 6.231263 10.090880 22 6 0 0.680114 5.616733 10.949629 23 6 0 1.908702 5.144018 10.459728 24 6 0 2.221311 5.298991 9.100512 25 6 0 1.317670 5.914319 8.250477 26 6 0 0.129998 9.639049 2.777586 27 6 0 1.231211 9.290867 1.993501 28 6 0 1.335306 9.769578 0.696428 29 6 0 0.379039 10.596702 0.127181 30 6 0 -0.720913 10.955230 0.899121 31 6 0 -0.822675 10.476127 2.195045 32 1 0 4.091182 12.122143 5.232384 33 1 0 0.282905 12.744909 3.672432 34 1 0 0.996293 7.913611 5.317750 35 1 0 -2.137306 8.940700 4.146425 36 1 0 -2.701652 7.269370 9.025727 37 1 0 -1.152777 6.602011 10.489148 38 1 0 0.438873 5.502237 12.000909 39 1 0 3.169605 4.934061 8.720515 40 1 0 1.557279 6.028544 7.198926 41 1 0 2.000900 8.649385 2.403352 42 1 0 0.495939 10.951154 -0.890244 43 1 0 -1.497125 11.604490 0.510698 44 1 0 -0.934906 10.928274 5.065359 45 1 0 0.042501 9.997545 6.213542 46 1 0 -0.408777 6.455043 3.697712 47 1 0 -2.181133 6.477838 3.651825 48 1 0 -1.253483 7.377690 2.442308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807054 0.000000 3 F 8.707705 5.428064 0.000000 4 O 4.656632 4.239527 4.792235 0.000000 5 N 5.383743 3.644474 5.499326 2.946779 0.000000 6 N 6.101372 4.944020 5.767415 3.081876 1.358751 7 N 7.544154 4.874587 5.451810 4.678865 2.198877 8 N 2.566707 5.249347 7.463889 2.821638 4.521456 9 N 9.357625 12.686099 13.316056 9.099352 10.460506 10 C 7.314023 5.470716 5.697188 4.142670 2.083132 11 C 6.394962 3.616017 5.302797 4.008350 1.348969 12 C 3.972635 2.980323 5.831109 2.422346 1.446644 13 C 3.995584 2.873065 4.883861 1.410346 2.492830 14 C 2.847457 3.020662 5.882698 2.443176 3.840541 15 C 3.775298 3.883060 5.617958 2.923099 5.037107 16 C 1.742195 4.191699 7.181671 2.964162 4.304343 17 C 1.712211 6.236180 9.547992 5.010821 5.941376 18 C 2.547214 6.296068 8.830894 4.125970 5.457289 19 C 8.184243 11.553077 12.394917 8.052831 9.438735 20 C 3.979797 7.590107 9.559411 4.815748 6.234366 21 C 4.688257 8.695299 10.935855 6.167857 7.294877 22 C 6.063222 9.926019 11.752650 7.055689 8.231415 23 C 6.765491 10.194996 11.343456 6.842967 8.257458 24 C 6.302396 9.276103 10.023572 5.654839 7.338501 25 C 4.990686 7.948585 9.062610 4.508443 6.275917 26 C 5.215888 2.375374 3.628903 2.354289 2.898160 27 C 6.401807 3.626398 2.350975 2.643544 3.576546 28 C 7.563590 4.079837 1.348282 4.029026 4.537252 29 C 7.787706 3.621096 2.355155 4.943478 4.945272 30 C 6.850991 2.348886 3.612347 4.794493 4.473324 31 C 5.527055 1.359665 4.068900 3.681778 3.468777 32 H 8.195389 6.533722 6.157229 4.831627 3.124775 33 H 6.399294 2.966703 5.418906 4.540602 2.134511 34 H 4.152239 4.774867 5.738066 0.974509 3.368253 35 H 2.827721 2.293753 6.197073 3.360278 4.067519 36 H 2.443739 7.124619 10.623798 6.071508 6.840920 37 H 4.402573 8.711504 11.463194 6.685487 7.563171 38 H 6.755054 10.794491 12.810356 8.089998 9.109916 39 H 7.132527 9.716405 9.866670 5.821139 7.640535 40 H 4.942577 7.319680 8.034612 3.614286 5.705853 41 H 6.566202 4.515902 2.590093 2.248025 3.775593 42 H 8.820857 4.508976 2.598090 5.987178 5.903659 43 H 7.276932 2.560816 4.511840 5.763513 5.174529 44 H 3.816233 2.340195 6.285475 3.365564 2.062252 45 H 3.529828 3.909762 6.708862 2.640549 2.061661 46 H 4.270520 4.722147 5.537045 2.583486 5.197544 47 H 3.572094 4.461298 6.581611 3.918180 5.949573 48 H 4.663481 3.585618 4.870552 3.297765 5.199484 6 7 8 9 10 6 N 0.000000 7 N 2.276336 0.000000 8 N 4.750670 6.664910 0.000000 9 N 9.698682 11.937949 7.638906 0.000000 10 C 1.326544 1.359437 6.060714 10.707055 0.000000 11 C 2.214335 1.323554 5.789030 11.749219 2.084224 12 C 2.448710 3.604776 3.355987 10.046362 3.477145 13 C 3.238072 4.403040 2.989224 10.056123 4.237284 14 C 4.647243 5.853036 2.474175 10.057445 5.727639 15 C 5.707534 6.882928 3.142618 10.336167 6.730265 16 C 4.899449 6.482386 1.307376 8.900765 6.140699 17 C 6.317840 8.112030 2.311290 7.768370 7.611214 18 C 5.599168 7.596193 1.379020 6.869154 6.924041 19 C 8.753936 11.013509 6.480186 1.176353 9.824769 20 C 6.069204 8.240191 2.457903 5.405664 7.367665 21 C 7.099245 9.256398 3.740317 4.841640 8.365044 22 C 7.844518 10.063895 4.881401 3.521063 9.051225 23 C 7.696531 9.966109 5.088663 2.600072 8.849101 24 C 6.756573 9.029991 4.239008 3.521120 7.911035 25 C 5.882520 8.127153 2.855504 4.842909 7.123562 26 C 3.761510 4.175602 4.446641 11.410520 4.361923 27 C 4.061651 4.347135 5.224472 11.625220 4.437597 28 C 5.063950 4.778203 6.573201 12.952991 5.140063 29 C 5.733054 5.057204 7.236485 14.018988 5.726428 30 C 5.521046 4.899480 6.701841 13.850991 5.661577 31 C 4.598634 4.458870 5.369112 12.610766 5.013363 32 H 2.100516 2.149313 6.752091 10.633335 1.081502 33 H 3.241544 2.153819 6.178289 12.572774 3.146312 34 H 3.381489 5.267764 1.989567 8.227554 4.591477 35 H 5.105758 5.981144 3.325012 10.959208 6.080640 36 H 7.192038 8.976472 3.354934 7.724281 8.468717 37 H 7.513410 9.565573 4.089706 5.644890 8.777194 38 H 8.728951 10.916344 5.843912 3.501707 9.910805 39 H 6.933310 9.177087 4.874645 3.502167 7.999046 40 H 5.324853 7.521611 2.495645 5.657010 6.546488 41 H 3.914441 4.594762 4.984087 10.845251 4.371157 42 H 6.650469 5.737752 8.311164 15.031005 6.499769 43 H 6.315205 5.481314 7.454658 14.746070 6.393752 44 H 3.290682 3.935398 3.923446 10.847979 4.122188 45 H 2.599170 4.219874 2.749326 9.108759 3.812600 46 H 5.617019 7.008389 2.950792 9.599311 6.668286 47 H 6.659124 7.865775 3.442330 10.505684 7.727020 48 H 5.951915 6.806839 4.152545 11.296624 6.814765 11 12 13 14 15 11 C 0.000000 12 C 2.518427 0.000000 13 C 3.404001 1.550370 0.000000 14 C 4.734396 2.538386 1.563259 0.000000 15 C 5.856668 3.902765 2.549008 1.528254 0.000000 16 C 5.419681 2.923121 2.515115 1.500125 2.483820 17 C 7.130770 4.677429 4.787929 3.907563 4.703402 18 C 6.748128 4.323380 4.268320 3.664022 4.341219 19 C 10.747484 8.952748 8.957618 8.912872 9.224091 20 C 7.574138 5.322044 5.293584 4.924132 5.454492 21 C 8.615653 6.414940 6.567590 6.147249 6.737229 22 C 9.558756 7.496904 7.636767 7.343934 7.847768 23 C 9.588438 7.662119 7.659175 7.540738 7.903095 24 C 8.666178 6.776352 6.602250 6.586867 6.847312 25 C 7.619039 5.560323 5.335963 5.223423 5.545122 26 C 3.231017 2.515142 1.519753 2.534952 3.010928 27 C 3.774911 3.585989 2.533275 3.621098 3.669379 28 C 4.353255 4.721699 3.805626 4.770277 4.681757 29 C 4.496069 5.077126 4.348595 5.129393 5.144989 30 C 4.038507 4.383799 3.844168 4.430001 4.698524 31 C 3.379978 3.099077 2.555527 3.131450 3.666443 32 H 3.128383 4.465883 5.145637 6.644968 7.572622 33 H 1.081916 2.840390 3.644819 4.764814 5.881764 34 H 4.589084 2.647230 1.926564 2.488259 3.036558 35 H 4.743635 2.757693 2.164889 1.094077 2.150899 36 H 8.008070 5.616006 5.839233 4.943728 5.714880 37 H 8.838907 6.599896 6.874722 6.320345 7.013405 38 H 10.417710 8.381857 8.611142 8.278885 8.822095 39 H 8.929236 7.214254 6.931370 7.059611 7.193400 40 H 7.021056 5.026453 4.586922 4.590411 4.785356 41 H 4.204919 3.833770 2.731348 3.862231 3.799723 42 H 5.312958 6.123832 5.432044 6.180724 6.113704 43 H 4.596076 5.059486 4.691995 5.107674 5.424817 44 H 2.676566 1.092024 2.189748 2.727633 4.173278 45 H 3.301407 1.092449 2.173651 2.810646 4.204693 46 H 6.126784 4.195100 2.776471 2.165533 1.092576 47 H 6.781300 4.702184 3.504888 2.169968 1.092193 48 H 5.801340 4.235600 2.808237 2.170208 1.093068 16 17 18 19 20 16 C 0.000000 17 C 2.429532 0.000000 18 C 2.226757 1.375367 0.000000 19 C 7.733844 6.605798 5.692803 0.000000 20 C 3.590288 2.532479 1.463543 4.229311 0.000000 21 C 4.723009 3.010377 2.498919 3.714212 1.404344 22 C 5.977562 4.391554 3.769214 2.450831 2.425943 23 C 6.326228 5.207022 4.269088 1.423719 2.805592 24 C 5.537237 4.951766 3.760955 2.450507 2.426233 25 C 4.153486 3.776034 2.485052 3.715159 1.403713 26 C 3.855159 6.213485 5.755816 10.338827 6.780245 27 C 4.880602 7.236998 6.583019 10.618045 7.421953 28 C 6.132910 8.524462 7.934308 11.964576 8.803108 29 C 6.574067 8.959795 8.562199 12.990446 9.579357 30 C 5.857029 8.162269 7.950673 12.772522 9.099025 31 C 4.510030 6.794588 6.589781 11.512912 7.759461 32 H 6.983718 8.339494 7.553962 9.837922 7.818545 33 H 5.587609 7.359792 7.147123 11.535060 8.123711 34 H 2.479669 4.235921 3.231604 7.155456 3.844825 35 H 2.115158 4.248301 4.327097 9.800580 5.696018 36 H 3.488298 1.080461 2.219143 6.602005 2.938458 37 H 4.833695 2.705084 2.726204 4.579970 2.163706 38 H 6.867254 5.048341 4.643250 2.673895 3.409260 39 H 6.178003 5.896226 4.631306 2.673743 3.409653 40 H 3.770665 4.056037 2.686922 4.590068 2.152359 41 H 4.912544 7.163481 6.329009 9.882186 6.984054 42 H 7.639115 10.027197 9.640633 14.017149 10.653226 43 H 6.496392 8.705944 8.639454 13.649396 9.860575 44 H 3.176998 4.814979 4.768098 9.732563 5.921301 45 H 2.600411 3.892476 3.487460 8.009180 4.398381 46 H 2.768636 4.831762 4.180121 8.525068 5.054957 47 H 2.706814 4.546713 4.401790 9.386265 5.560114 48 H 3.437322 5.733025 5.396583 10.201257 6.502394 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789076 2.428062 1.403285 0.000000 25 C 2.415045 2.789347 2.413186 1.384830 0.000000 26 C 8.075602 9.124908 9.076584 7.949155 6.725824 27 C 8.775893 9.696144 9.451579 8.211271 7.110436 28 C 10.157491 11.081676 10.818808 9.560323 8.480979 29 C 10.894201 11.917052 11.782748 10.582078 9.423040 30 C 10.347058 11.466261 11.493053 10.388096 9.143799 31 C 8.985210 10.124961 10.207683 9.151724 7.877781 32 H 8.765782 9.308203 8.987912 8.063140 7.438975 33 H 9.158090 10.194424 10.319115 9.416112 8.287714 34 H 5.203556 6.090458 5.911266 4.758801 3.563894 35 H 6.810146 8.078998 8.404925 7.536748 6.159472 36 H 2.898693 4.227168 5.275305 5.303164 4.311859 37 H 1.085381 2.131269 3.391056 3.874357 3.404067 38 H 2.146034 1.084663 2.159619 3.410381 3.873994 39 H 3.873884 3.410653 2.158430 1.084820 2.147442 40 H 3.397152 3.873859 3.396868 2.142245 1.084537 41 H 8.357606 9.164077 8.786427 7.491707 6.491246 42 H 11.973552 12.987401 12.827338 11.607716 10.468894 43 H 11.058878 12.229672 12.341821 11.285875 10.010260 44 H 6.916501 8.089832 8.404935 7.611372 6.352859 45 H 5.411491 6.482946 6.713384 5.929437 4.737922 46 H 6.400058 7.380972 7.267348 6.119155 4.899048 47 H 6.737452 7.885822 8.053159 7.103477 5.805754 48 H 7.803603 8.900241 8.903242 7.792744 6.518214 26 27 28 29 30 26 C 0.000000 27 C 1.395954 0.000000 28 C 2.408532 1.386506 0.000000 29 C 2.829094 2.431985 1.386587 0.000000 30 C 2.446429 2.789007 2.382203 1.390801 0.000000 31 C 1.395579 2.379897 2.720652 2.394727 1.385393 32 H 5.280413 5.165841 5.805541 6.493848 6.579902 33 H 3.235815 3.955818 4.337826 4.146424 3.449906 34 H 3.190617 3.605919 4.991609 5.875542 5.632453 35 H 2.738992 4.013054 4.964730 5.022813 4.075473 36 H 7.257609 8.306989 9.587768 9.987288 9.140603 37 H 8.386733 9.224389 10.588739 11.210458 10.540666 38 H 10.113273 10.729852 12.116315 12.920626 12.422960 39 H 8.166672 8.245717 9.546353 10.662934 10.609657 40 H 5.883971 6.151871 7.505138 8.500935 8.315644 41 H 2.149362 1.082542 2.147426 3.406381 3.871420 42 H 3.912610 3.407810 2.148997 1.083723 2.163925 43 H 3.413103 3.872386 3.379950 2.163958 1.083935 44 H 2.833730 4.099936 5.058063 5.120742 4.171818 45 H 3.455715 4.440852 5.671143 6.125033 5.453717 46 H 3.357797 3.692667 4.799549 5.524734 5.308599 47 H 4.012340 4.723056 5.651130 5.995218 5.454966 48 H 2.672110 3.167866 3.933326 4.288004 3.932410 31 32 33 34 35 31 C 0.000000 32 H 6.006729 0.000000 33 H 2.924440 4.162242 0.000000 34 H 4.430172 5.224688 5.153390 0.000000 35 H 2.809568 7.077778 4.533662 3.499480 0.000000 36 H 7.776379 9.169594 8.218691 5.276262 5.188393 37 H 9.160234 9.252272 9.287841 5.751708 6.831464 38 H 11.067342 10.147682 11.038304 7.126714 8.952801 39 H 9.446405 8.042692 9.737840 5.017949 8.070859 40 H 7.105210 6.886211 7.692188 2.721582 5.607885 41 H 3.369414 4.942949 4.619024 3.169277 4.499768 42 H 3.388717 7.196080 4.907235 6.929374 6.028593 43 H 2.136611 7.334266 3.803370 6.553432 4.552374 44 H 2.907875 5.168634 2.592966 3.589070 2.498130 45 H 4.138344 4.676367 3.750072 2.460679 3.184564 46 H 4.312590 7.397355 6.327833 2.593485 3.060661 47 H 4.466982 8.584770 6.734099 3.864297 2.512417 48 H 3.138000 7.672014 5.716706 3.690105 2.475511 36 37 38 39 40 36 H 0.000000 37 H 2.232931 0.000000 38 H 4.673047 2.455254 0.000000 39 H 6.326017 4.959144 4.305892 0.000000 40 H 4.797432 4.301027 4.958515 2.472392 0.000000 41 H 8.238585 8.917259 10.220448 7.421325 5.482986 42 H 11.050186 12.293245 13.995563 11.649919 9.528547 43 H 9.630673 11.167490 13.153346 11.561751 9.227835 44 H 5.673930 6.941289 8.912406 8.132513 5.896647 45 H 4.783482 5.589199 7.338837 6.457753 4.361021 46 H 5.857316 6.833647 8.400561 6.351910 4.038041 47 H 5.456765 6.915340 8.804739 7.530290 5.172960 48 H 6.741686 8.084767 9.886771 8.059213 5.687354 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954892 2.522259 0.000000 44 H 4.571495 6.125117 4.638782 0.000000 45 H 4.491148 7.181835 6.121694 1.771977 0.000000 46 H 3.506715 6.487131 6.152915 4.707129 4.368337 47 H 4.874803 6.914308 6.051206 4.832964 4.888279 48 H 3.494243 5.189993 4.653634 4.425893 4.771312 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772243 1.770085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395774 0.0703256 0.0646618 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3036707864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000527 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3507 3428. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3276 2986. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976344 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013272 -0.000043253 0.000008990 2 9 -0.000003130 -0.000003411 0.000001334 3 9 -0.000002472 0.000000434 -0.000000075 4 8 -0.000054508 -0.000050527 0.000087361 5 7 -0.000173194 0.000279558 0.000284648 6 7 0.000043229 -0.000080543 -0.000134630 7 7 0.000004076 -0.000015426 -0.000022421 8 7 0.000012849 0.000028975 0.000005626 9 7 -0.010069141 0.006884752 -0.009579231 10 6 0.000010127 -0.000028528 -0.000038578 11 6 0.000009729 -0.000017642 -0.000030233 12 6 0.000006960 -0.000079932 -0.000165511 13 6 0.000039154 0.000012405 0.000001005 14 6 -0.000019118 -0.000021637 -0.000103787 15 6 -0.000037322 0.000010199 -0.000014295 16 6 0.000040247 0.000005777 0.000013149 17 6 -0.000018567 -0.000001222 -0.000002434 18 6 0.000026864 -0.000008221 0.000003743 19 6 0.009801803 -0.006694931 0.009317747 20 6 -0.000040340 0.000031158 -0.000036909 21 6 0.000030864 -0.000033685 0.000074843 22 6 -0.000192590 0.000080486 0.000066291 23 6 0.000335155 -0.000232471 0.000322353 24 6 0.000043246 0.000032292 -0.000218122 25 6 0.000075852 -0.000033163 0.000024105 26 6 0.000094358 -0.000033064 -0.000003196 27 6 -0.000038615 -0.000063174 -0.000024290 28 6 -0.000000458 0.000001507 0.000000011 29 6 -0.000000270 0.000002876 0.000001469 30 6 -0.000002861 -0.000000851 0.000000251 31 6 0.000036438 0.000055564 0.000020394 32 1 -0.000002228 0.000005316 0.000005101 33 1 -0.000003075 0.000005713 0.000009152 34 1 0.000012697 0.000019983 0.000007279 35 1 0.000006958 0.000031922 0.000048406 36 1 0.000002402 0.000008997 0.000004988 37 1 0.000005186 -0.000013004 0.000005338 38 1 0.000003579 0.000002865 -0.000007496 39 1 -0.000006968 0.000001144 -0.000000202 40 1 0.000005474 -0.000007623 0.000003727 41 1 0.000002381 0.000005658 0.000001101 42 1 -0.000004301 -0.000003186 -0.000001336 43 1 -0.000000609 0.000001795 0.000001364 44 1 -0.000058837 -0.000087209 0.000046920 45 1 0.000093838 0.000043659 0.000010923 46 1 -0.000007502 -0.000006664 0.000010100 47 1 -0.000006298 0.000006011 -0.000007730 48 1 0.000012215 0.000000322 0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.010069141 RMS 0.001804688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510566 RMS 0.000962742 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315867 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 0.00001 0.00000 0.00004 0.00004 3.29232 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56940 0.00000 0.00000 0.00000 0.00000 2.56940 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84156 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56767 0.00000 0.00000 0.00000 0.00000 2.56767 R8 2.54918 0.00000 0.00000 0.00001 0.00001 2.54919 R9 2.73376 -0.00000 0.00000 -0.00001 -0.00001 2.73375 R10 2.50680 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50115 -0.00000 0.00000 -0.00001 -0.00001 2.50115 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92977 0.00000 0.00000 0.00001 0.00001 2.92978 R19 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87192 -0.00000 0.00000 -0.00000 -0.00000 2.87191 R23 2.88798 -0.00000 0.00000 -0.00000 -0.00000 2.88798 R24 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R25 2.06751 0.00000 0.00000 0.00001 0.00001 2.06751 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65382 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65183 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63726 -0.00000 0.00000 -0.00000 -0.00000 2.63726 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A5 2.24286 -0.00001 0.00000 -0.00003 -0.00003 2.24283 A6 1.77571 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A13 2.13703 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A14 2.21352 0.00000 0.00000 0.00000 0.00000 2.21353 A15 1.96378 0.00000 0.00000 0.00001 0.00001 1.96379 A16 1.88204 -0.00001 0.00000 -0.00002 -0.00002 1.88202 A17 1.88080 0.00001 0.00000 0.00003 0.00003 1.88082 A18 1.93269 0.00001 0.00000 0.00002 0.00002 1.93271 A19 1.91017 -0.00001 0.00000 -0.00003 -0.00003 1.91014 A20 1.89230 -0.00000 0.00000 -0.00001 -0.00001 1.89229 A21 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92666 A23 1.86522 -0.00000 0.00000 -0.00001 -0.00001 1.86521 A24 1.90631 -0.00000 0.00000 -0.00002 -0.00002 1.90629 A25 1.92007 0.00001 0.00000 0.00004 0.00004 1.92011 A26 1.93051 -0.00001 0.00000 -0.00002 -0.00002 1.93048 A27 1.93861 0.00000 0.00000 0.00001 0.00001 1.93862 A28 1.92611 0.00001 0.00000 0.00002 0.00002 1.92613 A29 1.88155 -0.00001 0.00000 -0.00002 -0.00002 1.88153 A30 1.92340 -0.00000 0.00000 -0.00000 -0.00000 1.92339 A31 1.90402 0.00000 0.00000 0.00001 0.00001 1.90403 A32 1.88885 -0.00001 0.00000 -0.00002 -0.00002 1.88883 A33 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98743 0.00000 0.00000 0.00001 0.00001 1.98745 A40 2.14119 -0.00001 0.00000 -0.00004 -0.00004 2.14115 A41 2.15456 0.00001 0.00000 0.00002 0.00002 2.15458 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09710 0.00001 0.00000 0.00002 0.00002 2.09712 A53 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 0.00000 -0.00002 -0.00002 2.09753 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10003 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08066 0.00001 0.00000 0.00002 0.00002 2.08068 A65 2.09184 -0.00001 0.00000 -0.00004 -0.00004 2.09180 A66 2.10467 0.00000 0.00000 0.00001 0.00001 2.10468 A67 2.13643 -0.00000 0.00000 -0.00001 -0.00001 2.13642 A68 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A69 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A70 2.08981 0.00000 0.00000 0.00000 0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08075 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A79 2.11983 0.00000 0.00000 0.00000 0.00000 2.11984 A80 2.08259 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07881 -0.00000 0.00000 -0.00001 -0.00001 2.07880 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A84 3.14155 -0.00001 0.00000 -0.00004 -0.00004 3.14151 A85 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 3.13900 -0.00001 0.00000 -0.00003 -0.00003 3.13897 D3 0.00472 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D4 -3.12040 -0.00001 0.00000 -0.00002 -0.00002 -3.12041 D5 1.24679 -0.00002 0.00000 -0.00007 -0.00007 1.24673 D6 -0.85489 -0.00002 0.00000 -0.00005 -0.00005 -0.85494 D7 -2.95521 -0.00001 0.00000 -0.00002 -0.00002 -2.95524 D8 0.00715 0.00001 0.00000 0.00003 0.00003 0.00718 D9 3.06353 -0.00008 0.00000 -0.00026 -0.00026 3.06327 D10 -0.00891 -0.00001 0.00000 -0.00004 -0.00004 -0.00894 D11 -3.13269 -0.00003 0.00000 -0.00009 -0.00009 -3.13278 D12 -3.05768 0.00009 0.00000 0.00028 0.00028 -3.05740 D13 0.10172 0.00007 0.00000 0.00023 0.00023 0.10195 D14 -1.42654 0.00011 0.00000 0.00037 0.00037 -1.42617 D15 2.72019 0.00011 0.00000 0.00035 0.00035 2.72054 D16 0.68084 0.00011 0.00000 0.00035 0.00035 0.68119 D17 1.61249 0.00000 0.00000 0.00001 0.00001 1.61251 D18 -0.52396 -0.00000 0.00000 -0.00001 -0.00001 -0.52396 D19 -2.56331 0.00000 0.00000 0.00000 0.00000 -2.56331 D20 -0.00343 -0.00001 0.00000 -0.00002 -0.00002 -0.00345 D21 3.12911 -0.00001 0.00000 -0.00004 -0.00004 3.12907 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13397 0.00000 0.00000 0.00001 0.00001 -3.13396 D24 0.00622 0.00001 0.00000 0.00002 0.00002 0.00624 D25 3.12903 0.00002 0.00000 0.00008 0.00008 3.12911 D26 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D27 3.13958 0.00001 0.00000 0.00003 0.00003 3.13961 D28 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 1.12755 0.00009 0.00000 0.00030 0.00030 1.12785 D31 -3.04164 0.00009 0.00000 0.00029 0.00029 -3.04134 D32 -0.91960 0.00009 0.00000 0.00028 0.00028 -0.91932 D33 -3.04801 0.00009 0.00000 0.00029 0.00029 -3.04771 D34 -0.93402 0.00009 0.00000 0.00029 0.00029 -0.93372 D35 1.18802 0.00009 0.00000 0.00028 0.00028 1.18830 D36 -0.96287 0.00009 0.00000 0.00028 0.00028 -0.96259 D37 1.15112 0.00009 0.00000 0.00028 0.00028 1.15140 D38 -3.01003 0.00008 0.00000 0.00026 0.00026 -3.00977 D39 -1.00593 -0.00001 0.00000 -0.00004 -0.00004 -1.00598 D40 1.13262 -0.00001 0.00000 -0.00003 -0.00003 1.13259 D41 -3.09103 -0.00002 0.00000 -0.00005 -0.00005 -3.09109 D42 -3.11272 -0.00001 0.00000 -0.00004 -0.00004 -3.11276 D43 -0.97417 -0.00001 0.00000 -0.00002 -0.00002 -0.97419 D44 1.08536 -0.00001 0.00000 -0.00004 -0.00004 1.08532 D45 1.05476 -0.00002 0.00000 -0.00006 -0.00006 1.05469 D46 -3.08988 -0.00001 0.00000 -0.00005 -0.00005 -3.08992 D47 -1.03035 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D66 1.27067 0.00003 0.00000 0.00009 0.00009 1.27076 D67 0.21241 0.00004 0.00000 0.00013 0.00013 0.21254 D68 -2.93182 0.00003 0.00000 0.00009 0.00009 -2.93173 D69 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00830 D70 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D71 3.11504 0.00001 0.00000 0.00002 0.00002 3.11506 D72 -0.01753 0.00000 0.00000 0.00001 0.00001 -0.01752 D73 3.00770 0.00001 0.00000 0.00003 0.00003 3.00772 D74 -0.13468 0.00001 0.00000 0.00002 0.00002 -0.13466 D75 -0.14337 0.00001 0.00000 0.00003 0.00003 -0.14334 D76 2.99744 0.00001 0.00000 0.00003 0.00003 2.99746 D77 3.13635 0.00000 0.00000 0.00001 0.00001 3.13636 D78 -0.01619 0.00000 0.00000 0.00002 0.00002 -0.01618 D79 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00446 D80 3.12617 0.00001 0.00000 0.00002 0.00002 3.12619 D81 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13783 D82 -0.00253 -0.00000 0.00000 -0.00001 -0.00001 -0.00254 D83 0.00301 -0.00000 0.00000 -0.00001 -0.00001 0.00300 D84 3.13830 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D85 0.00289 -0.00000 0.00000 -0.00001 -0.00001 0.00288 D86 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D87 -3.12789 -0.00000 0.00000 -0.00001 -0.00001 -3.12790 D88 0.00859 -0.00000 0.00000 -0.00001 -0.00001 0.00858 D89 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D90 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D91 0.00360 -0.00000 0.00000 -0.00001 -0.00001 0.00360 D92 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D93 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D94 0.00214 0.00000 0.00000 0.00001 0.00001 0.00215 D95 -0.00164 0.00000 0.00000 0.00001 0.00001 -0.00163 D96 -3.14114 0.00000 0.00000 0.00001 0.00001 -3.14114 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11616 0.00000 0.00000 0.00001 0.00001 -3.11615 D102 0.02320 -0.00000 0.00000 -0.00001 -0.00001 0.02320 D103 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00540 D104 3.13396 -0.00000 0.00000 -0.00001 -0.00001 3.13394 D105 -0.00120 -0.00000 0.00000 -0.00001 -0.00001 -0.00122 D106 3.11614 -0.00000 0.00000 -0.00001 -0.00001 3.11613 D107 -3.11135 -0.00000 0.00000 -0.00000 -0.00000 -3.11136 D108 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D109 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14143 D110 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D111 0.00241 0.00000 0.00000 0.00001 0.00001 0.00242 D112 -3.13813 0.00000 0.00000 0.00001 0.00001 -3.13811 D113 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D114 0.00050 0.00000 0.00000 0.00001 0.00001 0.00050 D115 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D120 -0.00401 -0.00000 0.00000 -0.00001 -0.00001 -0.00402 D121 3.11551 0.00000 0.00000 0.00000 0.00000 3.11552 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02111 0.00000 0.00000 0.00001 0.00001 -0.02110 D124 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031803 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.546281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897830 8.117875 6.743350 2 9 0 -1.894452 10.871274 2.932711 3 9 0 2.410052 9.415541 -0.036451 4 8 0 1.157456 8.360405 4.467239 5 7 0 1.098158 11.262745 4.974631 6 7 0 2.325767 11.017487 5.502868 7 7 0 2.371568 12.870082 4.180934 8 7 0 -0.470540 7.313721 6.520501 9 7 0 3.579908 4.002293 12.049521 10 6 0 3.041859 12.011785 4.994634 11 6 0 1.150521 12.359464 4.190928 12 6 0 -0.010744 10.357661 5.184221 13 6 0 0.016851 9.149861 4.212562 14 6 0 -1.284301 8.304930 4.404650 15 6 0 -1.282229 7.077891 3.493648 16 6 0 -1.427587 7.885807 5.837892 17 6 0 -2.151208 7.396801 8.105020 18 6 0 -0.857479 7.031951 7.813776 19 6 0 2.833415 4.512508 11.339109 20 6 0 0.086663 6.388603 8.728353 21 6 0 -0.213053 6.230747 10.091332 22 6 0 0.680593 5.616339 10.950062 23 6 0 1.909463 5.143730 10.460017 24 6 0 2.222183 5.298839 9.100562 25 6 0 1.318491 5.914081 8.250728 26 6 0 0.130261 9.638796 2.778086 27 6 0 1.231324 9.290525 1.993831 28 6 0 1.335273 9.769261 0.696755 29 6 0 0.379001 10.596492 0.127671 30 6 0 -0.720802 10.955106 0.899782 31 6 0 -0.822415 10.475979 2.195707 32 1 0 4.091402 12.122381 5.231012 33 1 0 0.282202 12.744850 3.673201 34 1 0 0.996894 7.913397 5.318154 35 1 0 -2.136882 8.940390 4.147154 36 1 0 -2.700987 7.268634 9.026280 37 1 0 -1.152250 6.601358 10.489562 38 1 0 0.439318 5.501756 12.001310 39 1 0 3.170504 4.934056 8.720529 40 1 0 1.558054 6.028428 7.199186 41 1 0 2.001018 8.648968 2.403554 42 1 0 0.495783 10.950956 -0.889764 43 1 0 -1.497008 11.604452 0.511492 44 1 0 -0.934627 10.927780 5.066244 45 1 0 0.043322 9.997189 6.214067 46 1 0 -0.408366 6.454773 3.698126 47 1 0 -2.180726 6.477563 3.652377 48 1 0 -1.253175 7.377498 2.442847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807176 0.000000 3 F 8.707655 5.428060 0.000000 4 O 4.656699 4.239502 4.792237 0.000000 5 N 5.383911 3.643954 5.499470 2.946954 0.000000 6 N 6.101845 4.943412 5.766922 3.081811 1.358753 7 N 7.544270 4.873625 5.451759 4.679020 2.198877 8 N 2.566722 5.249376 7.463851 2.821666 4.521650 9 N 9.330303 12.659689 13.294455 9.074823 10.436825 10 C 7.314400 5.469867 5.696620 4.142667 2.083130 11 C 6.394926 3.615201 5.303192 4.008599 1.348972 12 C 3.972756 2.980176 5.831231 2.422351 1.446640 13 C 3.995653 2.873040 4.883863 1.410347 2.492841 14 C 2.847452 3.020764 5.882609 2.443188 3.840529 15 C 3.775221 3.883198 5.617753 2.923146 5.037118 16 C 1.742218 4.191784 7.181606 2.964182 4.304453 17 C 1.712173 6.236238 9.547982 5.010912 5.941653 18 C 2.547170 6.296071 8.830874 4.126022 5.457553 19 C 8.183327 11.552236 12.394448 8.052189 9.438400 20 C 3.979676 7.590034 9.559408 4.815775 6.234646 21 C 4.688098 8.695255 10.935977 6.167995 7.295266 22 C 6.062938 9.925881 11.752805 7.055798 8.231770 23 C 6.765295 10.194845 11.343492 6.842945 8.257725 24 C 6.302218 9.275834 10.023350 5.654601 7.338591 25 C 4.990618 7.948464 9.062509 4.508350 6.276111 26 C 5.215923 2.375368 3.628899 2.354283 2.898076 27 C 6.401792 3.626394 2.350974 2.643544 3.576668 28 C 7.563567 4.079835 1.348280 4.029025 4.537283 29 C 7.787707 3.621097 2.355154 4.943474 4.945109 30 C 6.851031 2.348890 3.612346 4.794484 4.472992 31 C 5.527120 1.359667 4.068895 3.681766 3.468432 32 H 8.195889 6.532832 6.156304 4.831547 3.124774 33 H 6.399009 2.965878 5.419739 4.540916 2.134511 34 H 4.152333 4.774857 5.738053 0.974501 3.368441 35 H 2.827686 2.293896 6.197010 3.360282 4.067374 36 H 2.443712 7.124682 10.623795 6.071605 6.841219 37 H 4.402383 8.711431 11.463270 6.685608 7.563552 38 H 6.754760 10.794336 12.810511 8.090106 9.110284 39 H 7.132364 9.716129 9.866443 5.820885 7.640593 40 H 4.942517 7.319546 8.034481 3.614157 5.705981 41 H 6.566171 4.515898 2.590091 2.248035 3.775900 42 H 8.820849 4.508978 2.598090 5.987174 5.903490 43 H 7.276989 2.560823 4.511840 5.763502 5.174095 44 H 3.816073 2.340175 6.285797 3.365565 2.062234 45 H 3.530204 3.909768 6.708852 2.640409 2.061677 46 H 4.270448 4.722266 5.536849 2.583557 5.197660 47 H 3.571970 4.461454 6.581369 3.918233 5.949572 48 H 4.663408 3.585760 4.870295 3.297789 5.199408 6 7 8 9 10 6 N 0.000000 7 N 2.276338 0.000000 8 N 4.751083 6.665156 0.000000 9 N 9.677008 11.916897 7.611948 0.000000 10 C 1.326543 1.359438 6.061106 10.687043 0.000000 11 C 2.214338 1.323551 5.789151 11.726112 2.084222 12 C 2.448712 3.604755 3.355984 10.020770 3.477133 13 C 3.237902 4.402925 2.989237 10.030491 4.237089 14 C 4.647218 5.852867 2.474171 10.030815 5.727522 15 C 5.707453 6.882738 3.142657 10.310316 6.730082 16 C 4.899727 6.482445 1.307354 8.873613 6.140905 17 C 6.318534 8.112383 2.311330 7.741283 7.611867 18 C 5.599808 7.596583 1.379013 6.841839 6.924676 19 C 8.754095 11.013710 6.479344 1.149894 9.825220 20 C 6.069918 8.240715 2.457830 5.378419 7.368446 21 C 7.100176 9.257097 3.740317 4.815295 8.366073 22 C 7.845439 10.064655 4.881314 3.495709 9.052315 23 C 7.697250 9.966792 5.088523 2.572895 8.850023 24 C 6.757002 9.030436 4.238776 3.495827 7.911646 25 C 5.883035 8.127616 2.855401 4.816613 7.124193 26 C 3.761046 4.175242 4.446639 11.385505 4.361371 27 C 4.061224 4.347046 5.224445 11.601644 4.437128 28 C 5.063384 4.777918 6.573176 12.929872 5.139369 29 C 5.732354 5.056529 7.236476 13.994991 5.725487 30 C 5.520315 4.898556 6.701850 13.825860 5.660566 31 C 4.597999 4.458070 5.369128 12.585178 5.012515 32 H 2.100515 2.149314 6.752577 10.615532 1.081502 33 H 3.241546 2.153817 6.178260 12.548701 3.146311 34 H 3.381627 5.267991 1.989626 8.202438 4.591658 35 H 5.105637 5.980781 3.324985 10.932241 6.080382 36 H 7.192815 8.976882 3.354974 7.697961 8.469469 37 H 7.514380 9.566242 4.089698 5.619781 8.778239 38 H 8.729933 10.917147 5.843828 3.480520 9.911972 39 H 6.933618 9.177512 4.874436 3.481089 7.999567 40 H 5.325184 7.521960 2.495553 5.631950 6.546929 41 H 3.914216 4.595018 4.984048 10.822622 4.370993 42 H 6.649738 5.737037 8.311154 15.007359 6.498770 43 H 6.314426 5.480193 7.454676 14.720530 6.392636 44 H 3.290723 3.935383 3.923220 10.821716 4.122212 45 H 2.599301 4.219938 2.749355 9.082881 3.812720 46 H 5.617022 7.008376 2.950840 9.574277 6.668235 47 H 6.659107 7.865562 3.442387 10.479689 7.726879 48 H 5.951644 6.806482 4.152571 11.271152 6.814363 11 12 13 14 15 11 C 0.000000 12 C 2.518409 0.000000 13 C 3.404003 1.550375 0.000000 14 C 4.734267 2.538382 1.563266 0.000000 15 C 5.856577 3.902769 2.549020 1.528252 0.000000 16 C 5.419662 2.923148 2.515140 1.500126 2.483815 17 C 7.130887 4.677536 4.787998 3.907552 4.703358 18 C 6.748295 4.323410 4.268341 3.663986 4.341201 19 C 10.747248 8.951967 8.956882 8.912057 9.223392 20 C 7.574378 5.322009 5.293560 4.924048 5.454458 21 C 8.615989 6.414990 6.567649 6.147207 6.737227 22 C 9.559103 7.496866 7.636768 7.343823 7.847732 23 C 9.588758 7.662004 7.659096 7.540608 7.903048 24 C 8.666337 6.776088 6.602000 6.586622 6.847146 25 C 7.619262 5.560193 5.335853 5.223313 5.545089 26 C 3.230958 2.515181 1.519750 2.534935 3.010879 27 C 3.775203 3.586098 2.533278 3.621024 3.669216 28 C 4.353451 4.721792 3.805627 4.770211 4.681602 29 C 4.495929 5.077169 4.348590 5.129365 5.144905 30 C 4.038034 4.383782 3.844159 4.430019 4.698526 31 C 3.379483 3.099036 2.555516 3.131489 3.666481 32 H 3.128381 4.465874 5.145395 6.644847 7.572398 33 H 1.081915 2.840364 3.644897 4.764645 5.881676 34 H 4.589309 2.647206 1.926567 2.488300 3.036658 35 H 4.743311 2.757649 2.164883 1.094079 2.150908 36 H 8.008201 5.616129 5.839309 4.943720 5.714829 37 H 8.839192 6.599961 6.874764 6.320264 7.013329 38 H 10.418063 8.381830 8.611140 8.278761 8.822031 39 H 8.929406 7.213966 6.931111 7.059383 7.193270 40 H 7.021233 5.026278 4.586782 4.590302 4.785351 41 H 4.205453 3.833918 2.731359 3.862132 3.799513 42 H 5.312816 6.123876 5.432040 6.180694 6.113613 43 H 4.595401 5.059433 4.691984 5.107717 5.424864 44 H 2.676516 1.092022 2.189767 2.727512 4.173192 45 H 3.301413 1.092450 2.173634 2.810749 4.204767 46 H 6.126856 4.195130 2.776500 2.165529 1.092576 47 H 6.781151 4.702184 3.504900 2.169968 1.092193 48 H 5.801167 4.235580 2.808225 2.170201 1.093065 16 17 18 19 20 16 C 0.000000 17 C 2.429531 0.000000 18 C 2.226704 1.375381 0.000000 19 C 7.732960 6.604918 5.691947 0.000000 20 C 3.590172 2.532405 1.463472 4.228525 0.000000 21 C 4.722930 3.010243 2.498895 3.713524 1.404444 22 C 5.977389 4.391287 3.769073 2.450396 2.425930 23 C 6.326051 5.206860 4.268950 1.423001 2.805525 24 C 5.536988 4.951676 3.760826 2.450105 2.426225 25 C 4.153363 3.776043 2.485037 3.714498 1.403815 26 C 3.855162 6.213523 5.755818 10.338132 6.780216 27 C 4.880557 7.237012 6.583009 10.617455 7.421939 28 C 6.132869 8.524465 7.934293 11.964012 8.803092 29 C 6.574055 8.959804 8.562187 12.989818 9.579328 30 C 5.857054 8.162295 7.950670 12.771808 9.098982 31 C 4.510071 6.794631 6.589785 11.512162 7.759415 32 H 6.983989 8.340336 7.554772 9.838778 7.819561 33 H 5.587447 7.359628 7.147059 11.534569 8.123710 34 H 2.479717 4.236040 3.231683 7.154771 3.844863 35 H 2.115146 4.248244 4.327023 9.799705 5.695889 36 H 3.488304 1.080464 2.219168 6.601137 2.938402 37 H 4.833596 2.704937 2.726193 4.579362 2.163800 38 H 6.867077 5.048078 4.643126 2.673728 3.409268 39 H 6.177772 5.896150 4.631200 2.673629 3.409669 40 H 3.770547 4.056058 2.686927 4.589501 2.152456 41 H 4.912476 7.163492 6.329001 9.881666 6.984059 42 H 7.639100 10.027199 9.640619 14.016543 10.653197 43 H 6.496436 8.705973 8.639451 13.648646 9.860522 44 H 3.176799 4.814773 4.767847 9.731530 5.920996 45 H 2.600580 3.892773 3.487571 8.008270 4.398341 46 H 2.768622 4.831732 4.180121 8.524445 5.054960 47 H 2.706815 4.546636 4.401769 9.385568 5.560080 48 H 3.437314 5.732978 5.396559 10.200581 6.502358 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413008 1.404857 0.000000 24 C 2.789346 2.428570 1.403556 0.000000 25 C 2.415311 2.789617 2.413223 1.384701 0.000000 26 C 8.075657 9.124922 9.076521 7.948903 6.725712 27 C 8.775989 9.696237 9.451565 8.211028 7.110326 28 C 10.157582 11.081771 10.818804 9.560086 8.480873 29 C 10.894256 11.917090 11.782712 10.581835 9.422934 30 C 10.347076 11.466232 11.492976 10.387845 9.143690 31 C 8.985222 10.124913 10.207588 9.151469 7.877670 32 H 8.767120 9.309658 8.989156 8.064002 7.439806 33 H 9.158123 10.194463 10.319199 9.416095 8.287765 34 H 5.203702 6.090558 5.911226 4.758556 3.563801 35 H 6.810032 8.078802 8.404747 7.536484 6.159341 36 H 2.898510 4.226831 5.275136 5.303132 4.311902 37 H 1.085371 2.131112 3.391112 3.874619 3.404305 38 H 2.145933 1.084650 2.159882 3.410883 3.874251 39 H 3.874141 3.411156 2.158705 1.084806 2.147350 40 H 3.397391 3.874122 3.396940 2.142102 1.084531 41 H 8.357741 9.164232 8.786448 7.491475 6.491140 42 H 11.973608 12.987446 12.827311 11.607476 10.468790 43 H 11.058869 12.229603 12.341723 11.285622 10.010152 44 H 6.916234 8.089477 8.404574 7.610922 6.352531 45 H 5.411561 6.482870 6.713169 5.929062 4.737701 46 H 6.400111 7.381015 7.267348 6.119011 4.899038 47 H 6.737418 7.885750 8.053118 7.103359 5.805761 48 H 7.803603 8.900215 8.903202 7.792567 6.518170 26 27 28 29 30 26 C 0.000000 27 C 1.395954 0.000000 28 C 2.408529 1.386506 0.000000 29 C 2.829091 2.431987 1.386587 0.000000 30 C 2.446428 2.789009 2.382203 1.390801 0.000000 31 C 1.395577 2.379895 2.720648 2.394723 1.385392 32 H 5.279742 5.165152 5.804558 6.492638 6.578707 33 H 3.236030 3.956448 4.338470 4.146758 3.449791 34 H 3.190611 3.605907 4.991599 5.875535 5.632450 35 H 2.738988 4.013004 4.964689 5.022807 4.075511 36 H 7.257655 8.307011 9.587779 9.987302 9.140633 37 H 8.386758 9.224450 10.588788 11.210469 10.540643 38 H 10.113282 10.729943 12.116406 12.920653 12.422916 39 H 8.166411 8.245465 9.546110 10.662686 10.609401 40 H 5.883831 6.151727 7.505003 8.500806 8.315518 41 H 2.149363 1.082542 2.147425 3.406381 3.871422 42 H 3.912607 3.407811 2.148998 1.083723 2.163925 43 H 3.413102 3.872388 3.379951 2.163958 1.083935 44 H 2.833925 4.100203 5.058364 5.121023 4.172035 45 H 3.455715 4.440846 5.671139 6.125036 5.453725 46 H 3.357766 3.692518 4.799410 5.524666 5.308610 47 H 4.012286 4.722882 5.650949 5.995109 5.454957 48 H 2.672031 3.167652 3.933120 4.287886 3.932398 31 32 33 34 35 31 C 0.000000 32 H 6.005773 0.000000 33 H 2.924200 4.162241 0.000000 34 H 4.430168 5.224856 5.153600 0.000000 35 H 2.809626 7.077523 4.533267 3.499502 0.000000 36 H 7.776427 9.170576 8.218504 5.276385 5.188338 37 H 9.160213 9.253644 9.287783 5.751845 6.831303 38 H 11.067281 10.149252 11.038319 7.126813 8.952585 39 H 9.446143 8.043431 9.737880 5.017689 8.070615 40 H 7.105079 6.886786 7.692249 2.721449 5.607760 41 H 3.369413 4.942551 4.619803 3.169262 4.499698 42 H 3.388714 7.194763 4.907579 6.929367 6.028585 43 H 2.136611 7.332970 3.802960 6.553430 4.552439 44 H 2.908041 5.168674 2.592872 3.588974 2.497971 45 H 4.138352 4.676515 3.750027 2.460518 3.184689 46 H 4.312632 7.397258 6.327920 2.593614 3.060668 47 H 4.467016 8.584617 6.733895 3.864415 2.512419 48 H 3.138028 7.671524 5.716610 3.690175 2.475527 36 37 38 39 40 36 H 0.000000 37 H 2.232719 0.000000 38 H 4.672705 2.455117 0.000000 39 H 6.325989 4.959393 4.306412 0.000000 40 H 4.797480 4.301229 4.958765 2.472272 0.000000 41 H 8.238608 8.917361 10.220605 7.421081 5.482840 42 H 11.050192 12.293253 13.995598 11.649676 9.528421 43 H 9.630706 11.167438 13.153257 11.561494 9.227714 44 H 5.673734 6.941012 8.912047 8.132073 5.896316 45 H 4.783804 5.589357 7.338794 6.457316 4.360726 46 H 5.857278 6.833627 8.400576 6.351805 4.038069 47 H 5.456674 6.915213 8.804630 7.530221 5.173011 48 H 6.741631 8.084689 9.886716 8.059071 5.687333 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954894 2.522259 0.000000 44 H 4.571751 6.125410 4.638958 0.000000 45 H 4.491133 7.181839 6.121705 1.771971 0.000000 46 H 3.506500 6.487055 6.152965 4.707068 4.368374 47 H 4.874581 6.914188 6.051250 4.832827 4.888395 48 H 3.493988 5.189870 4.653680 4.425854 4.771350 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772243 1.770084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397415 0.0703738 0.0647133 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1910073100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000509 0.000186 -0.000262 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2814 1554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3176 2684. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901780 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014313 -0.000011278 -0.000068568 2 9 -0.000003834 -0.000001184 -0.000000176 3 9 0.000000098 -0.000000429 -0.000002384 4 8 -0.000046872 -0.000044482 0.000075477 5 7 -0.000170017 0.000277315 0.000277452 6 7 0.000040629 -0.000078528 -0.000134271 7 7 0.000008085 -0.000013523 -0.000022053 8 7 0.000001238 0.000035986 0.000029814 9 7 0.030601639 -0.020914151 0.029099053 10 6 0.000010522 -0.000025516 -0.000038699 11 6 0.000009337 -0.000021554 -0.000029348 12 6 0.000005296 -0.000082659 -0.000160814 13 6 0.000028807 0.000002992 0.000000582 14 6 -0.000017804 -0.000024126 -0.000098216 15 6 -0.000034815 0.000018709 -0.000017562 16 6 -0.000029116 0.000040132 -0.000010833 17 6 0.000048948 -0.000030029 -0.000001746 18 6 -0.000074629 0.000028280 -0.000008298 19 6 -0.029764651 0.020349682 -0.028309711 20 6 0.000134955 -0.000079422 0.000115496 21 6 -0.000089597 0.000095051 -0.000229086 22 6 0.000597321 -0.000235523 -0.000199388 23 6 -0.001015100 0.000695393 -0.000983679 24 6 -0.000120291 -0.000087212 0.000662881 25 6 -0.000217984 0.000121791 -0.000069435 26 6 0.000098874 -0.000028590 0.000001745 27 6 -0.000038812 -0.000060425 -0.000025596 28 6 -0.000003565 0.000002190 0.000001011 29 6 0.000001100 0.000002259 0.000000468 30 6 -0.000004100 -0.000000450 0.000000546 31 6 0.000035904 0.000052901 0.000019432 32 1 -0.000001863 0.000005433 0.000004822 33 1 -0.000003515 0.000006974 0.000011384 34 1 -0.000000012 0.000011271 0.000021261 35 1 0.000007324 0.000031555 0.000044238 36 1 0.000009246 0.000005866 0.000001045 37 1 -0.000023008 0.000007083 -0.000019201 38 1 0.000001447 -0.000003869 0.000024163 39 1 0.000022565 -0.000010422 -0.000005474 40 1 -0.000019520 0.000008198 -0.000015404 41 1 0.000002307 0.000005448 0.000002290 42 1 -0.000004108 -0.000002993 -0.000001493 43 1 -0.000000720 0.000001969 0.000001073 44 1 -0.000058972 -0.000087659 0.000046152 45 1 0.000092581 0.000041482 0.000009849 46 1 -0.000006750 -0.000007263 0.000010069 47 1 -0.000007096 0.000006315 -0.000006092 48 1 0.000012841 -0.000002991 -0.000002778 ------------------------------------------------------------------- Cartesian Forces: Max 0.030601639 RMS 0.005481035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122447 RMS 0.002924069 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314986 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 -0.00004 0.00000 -0.00004 -0.00004 3.29227 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56940 0.00000 0.00000 0.00000 0.00000 2.56940 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56767 0.00000 0.00000 0.00000 0.00000 2.56767 R8 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R9 2.73375 0.00000 0.00000 0.00000 0.00000 2.73376 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50680 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56896 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92978 0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87191 0.00000 0.00000 0.00000 0.00000 2.87191 R23 2.88798 -0.00000 0.00000 -0.00000 -0.00000 2.88798 R24 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R25 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06560 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76569 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63726 0.00000 0.00000 0.00000 0.00000 2.63726 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12151 0.00000 0.00000 0.00000 0.00000 2.12152 A5 2.24283 -0.00001 0.00000 -0.00001 -0.00001 2.24282 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A13 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A14 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A15 1.96379 0.00001 0.00000 0.00001 0.00001 1.96380 A16 1.88202 -0.00001 0.00000 -0.00001 -0.00001 1.88201 A17 1.88082 0.00001 0.00000 0.00001 0.00001 1.88083 A18 1.93271 0.00001 0.00000 0.00001 0.00001 1.93272 A19 1.91014 -0.00001 0.00000 -0.00001 -0.00001 1.91013 A20 1.89229 -0.00000 0.00000 -0.00000 -0.00000 1.89229 A21 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A22 1.92666 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86521 -0.00000 0.00000 -0.00000 -0.00000 1.86521 A24 1.90629 -0.00001 0.00000 -0.00001 -0.00001 1.90628 A25 1.92011 0.00001 0.00000 0.00001 0.00001 1.92012 A26 1.93048 0.00000 0.00000 0.00000 0.00000 1.93049 A27 1.93862 0.00001 0.00000 0.00001 0.00001 1.93863 A28 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92612 A29 1.88153 0.00000 0.00000 0.00000 0.00000 1.88153 A30 1.92339 0.00001 0.00000 0.00001 0.00001 1.92340 A31 1.90403 -0.00000 0.00000 -0.00000 -0.00000 1.90403 A32 1.88883 0.00000 0.00000 0.00000 0.00000 1.88884 A33 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98745 -0.00001 0.00000 -0.00002 -0.00002 1.98743 A40 2.14115 0.00002 0.00000 0.00002 0.00002 2.14117 A41 2.15458 -0.00001 0.00000 -0.00001 -0.00001 2.15458 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09710 A53 2.07478 0.00004 0.00000 0.00004 0.00004 2.07482 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09753 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10003 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09180 0.00003 0.00000 0.00004 0.00004 2.09184 A66 2.10468 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09274 A70 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13897 -0.00001 0.00000 -0.00001 -0.00001 3.13896 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D5 1.24673 -0.00002 0.00000 -0.00002 -0.00002 1.24670 D6 -0.85494 -0.00001 0.00000 -0.00001 -0.00001 -0.85495 D7 -2.95524 -0.00001 0.00000 -0.00001 -0.00001 -2.95524 D8 0.00718 0.00001 0.00000 0.00001 0.00001 0.00720 D9 3.06327 -0.00008 0.00000 -0.00008 -0.00008 3.06319 D10 -0.00894 -0.00001 0.00000 -0.00001 -0.00001 -0.00896 D11 -3.13278 -0.00003 0.00000 -0.00003 -0.00003 -3.13280 D12 -3.05740 0.00008 0.00000 0.00009 0.00009 -3.05731 D13 0.10195 0.00007 0.00000 0.00008 0.00008 0.10203 D14 -1.42617 0.00011 0.00000 0.00012 0.00012 -1.42605 D15 2.72054 0.00011 0.00000 0.00011 0.00011 2.72066 D16 0.68119 0.00011 0.00000 0.00012 0.00012 0.68131 D17 1.61251 0.00001 0.00000 0.00001 0.00001 1.61252 D18 -0.52396 0.00000 0.00000 0.00000 0.00000 -0.52396 D19 -2.56331 0.00000 0.00000 0.00000 0.00000 -2.56331 D20 -0.00345 -0.00001 0.00000 -0.00001 -0.00001 -0.00346 D21 3.12907 -0.00001 0.00000 -0.00001 -0.00001 3.12906 D22 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D23 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D24 0.00624 0.00001 0.00000 0.00001 0.00001 0.00625 D25 3.12911 0.00002 0.00000 0.00002 0.00002 3.12913 D26 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D27 3.13961 0.00001 0.00000 0.00001 0.00001 3.13962 D28 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D30 1.12785 0.00010 0.00000 0.00010 0.00010 1.12795 D31 -3.04134 0.00009 0.00000 0.00009 0.00009 -3.04125 D32 -0.91932 0.00009 0.00000 0.00010 0.00010 -0.91923 D33 -3.04771 0.00010 0.00000 0.00010 0.00010 -3.04761 D34 -0.93372 0.00008 0.00000 0.00009 0.00009 -0.93363 D35 1.18830 0.00009 0.00000 0.00010 0.00010 1.18839 D36 -0.96259 0.00009 0.00000 0.00009 0.00009 -0.96250 D37 1.15140 0.00008 0.00000 0.00008 0.00008 1.15148 D38 -3.00977 0.00008 0.00000 0.00009 0.00009 -3.00968 D39 -1.00598 -0.00002 0.00000 -0.00002 -0.00002 -1.00599 D40 1.13259 -0.00001 0.00000 -0.00001 -0.00001 1.13258 D41 -3.09109 -0.00002 0.00000 -0.00002 -0.00002 -3.09111 D42 -3.11276 -0.00001 0.00000 -0.00001 -0.00001 -3.11277 D43 -0.97419 -0.00001 0.00000 -0.00001 -0.00001 -0.97420 D44 1.08532 -0.00001 0.00000 -0.00001 -0.00001 1.08530 D45 1.05469 -0.00002 0.00000 -0.00002 -0.00002 1.05467 D46 -3.08992 -0.00002 0.00000 -0.00002 -0.00002 -3.08994 D47 -1.03042 -0.00002 0.00000 -0.00002 -0.00002 -1.03044 D48 -0.00906 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-0.00000 -0.00000 0.00288 D86 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D87 -3.12790 -0.00000 0.00000 -0.00000 -0.00000 -3.12790 D88 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D91 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D92 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D95 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D96 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D101 -3.11615 0.00000 0.00000 0.00000 0.00000 -3.11615 D102 0.02320 -0.00000 0.00000 -0.00000 -0.00000 0.02319 D103 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D104 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D105 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D106 3.11613 -0.00000 0.00000 -0.00000 -0.00000 3.11613 D107 -3.11136 -0.00000 0.00000 -0.00000 -0.00000 -3.11136 D108 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D109 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D110 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D111 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 D112 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D113 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D120 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D121 3.11552 0.00000 0.00000 0.00000 0.00000 3.11552 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02110 0.00000 0.00000 0.00000 0.00000 -0.02110 D124 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031586 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.647312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898416 8.118352 6.742713 2 9 0 -1.894400 10.871794 2.932122 3 9 0 2.410221 9.415464 -0.036581 4 8 0 1.157062 8.360589 4.467005 5 7 0 1.097867 11.263015 4.974304 6 7 0 2.325487 11.017677 5.502476 7 7 0 2.371340 12.870286 4.180563 8 7 0 -0.471159 7.314081 6.520097 9 7 0 3.596622 3.990290 12.066128 10 6 0 3.041615 12.011940 4.994224 11 6 0 1.150263 12.359736 4.190604 12 6 0 -0.011057 10.357945 5.183845 13 6 0 0.016555 9.150140 4.212193 14 6 0 -1.284681 8.305320 4.404150 15 6 0 -1.282631 7.078281 3.493148 16 6 0 -1.428128 7.886222 5.837385 17 6 0 -2.151912 7.397221 8.104464 18 6 0 -0.858185 7.032308 7.813353 19 6 0 2.832978 4.512299 11.339383 20 6 0 0.085917 6.388885 8.728029 21 6 0 -0.213788 6.230989 10.090904 22 6 0 0.679951 5.616460 10.949670 23 6 0 1.908616 5.143890 10.459823 24 6 0 2.221316 5.299003 9.100644 25 6 0 1.317690 5.914331 8.250594 26 6 0 0.130169 9.639047 2.777722 27 6 0 1.231265 9.290623 1.993582 28 6 0 1.335411 9.769332 0.696512 29 6 0 0.379307 10.596681 0.127319 30 6 0 -0.720529 10.955449 0.899314 31 6 0 -0.822338 10.476349 2.195235 32 1 0 4.091174 12.122475 5.230561 33 1 0 0.281949 12.745166 3.672904 34 1 0 0.996359 7.913611 5.317918 35 1 0 -2.137186 8.940853 4.146574 36 1 0 -2.701771 7.269081 9.025677 37 1 0 -1.152993 6.601609 10.489130 38 1 0 0.438637 5.501851 12.000920 39 1 0 3.169666 4.934177 8.720687 40 1 0 1.557370 6.028659 7.199069 41 1 0 2.000835 8.648973 2.403392 42 1 0 0.496239 10.951118 -0.890108 43 1 0 -1.496610 11.604893 0.510937 44 1 0 -0.934922 10.928083 5.065833 45 1 0 0.042954 9.997462 6.213691 46 1 0 -0.408845 6.455085 3.697713 47 1 0 -2.181199 6.478036 3.651790 48 1 0 -1.253446 7.377880 2.442346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807296 0.000000 3 F 8.707637 5.428062 0.000000 4 O 4.656655 4.239510 4.792228 0.000000 5 N 5.383907 3.643792 5.499517 2.947022 0.000000 6 N 6.101921 4.943223 5.766751 3.081807 1.358753 7 N 7.544257 4.873306 5.451753 4.679090 2.198880 8 N 2.566707 5.249428 7.463791 2.821608 4.521659 9 N 9.357626 12.686075 13.315991 9.099321 10.460894 10 C 7.314452 5.469593 5.696432 4.142688 2.083133 11 C 6.394873 3.614931 5.303332 4.008694 1.348972 12 C 3.972743 2.980148 5.831270 2.422353 1.446642 13 C 3.995644 2.873051 4.883863 1.410347 2.492849 14 C 2.847450 3.020830 5.882586 2.443178 3.840518 15 C 3.775206 3.883265 5.617701 2.923151 5.037121 16 C 1.742197 4.191850 7.181572 2.964148 4.304451 17 C 1.712211 6.236353 9.547931 5.010838 5.941661 18 C 2.547214 6.296174 8.830819 4.125966 5.457584 19 C 8.184245 11.553065 12.394850 8.052801 9.439122 20 C 3.979797 7.590170 9.559339 4.815735 6.234713 21 C 4.688257 8.695383 10.935824 6.167874 7.295295 22 C 6.063222 9.926072 11.752616 7.055695 8.231844 23 C 6.765492 10.195004 11.343388 6.842942 8.257841 24 C 6.302398 9.276086 10.023463 5.654782 7.338819 25 C 4.990688 7.948591 9.062495 4.508384 6.276211 26 C 5.215936 2.375371 3.628902 2.354281 2.898048 27 C 6.401775 3.626395 2.350975 2.643537 3.576706 28 C 7.563569 4.079835 1.348282 4.029018 4.537292 29 C 7.787748 3.621098 2.355155 4.943469 4.945057 30 C 6.851104 2.348889 3.612347 4.794483 4.472885 31 C 5.527188 1.359668 4.068897 3.681767 3.468322 32 H 8.195973 6.532544 6.155997 4.831544 3.124776 33 H 6.398895 2.965599 5.420032 4.541028 2.134510 34 H 4.152256 4.774867 5.738050 0.974509 3.368513 35 H 2.827706 2.293986 6.197011 3.360276 4.067326 36 H 2.443738 7.124802 10.623744 6.071530 6.841227 37 H 4.402573 8.711632 11.463196 6.685534 7.563623 38 H 6.755053 10.794557 12.810345 8.090019 9.110376 39 H 7.132529 9.716354 9.866530 5.821055 7.640807 40 H 4.942581 7.319666 8.034453 3.614183 5.706068 41 H 6.566119 4.515899 2.590091 2.248024 3.775997 42 H 8.820896 4.508979 2.598090 5.987168 5.903436 43 H 7.277091 2.560822 4.511841 5.763502 5.173957 44 H 3.815996 2.340190 6.285907 3.365565 2.062229 45 H 3.530237 3.909794 6.708843 2.640361 2.061686 46 H 4.270415 4.722322 5.536779 2.583567 5.197698 47 H 3.571952 4.461534 6.581315 3.918235 5.949567 48 H 4.663409 3.585825 4.870244 3.297803 5.199400 6 7 8 9 10 6 N 0.000000 7 N 2.276338 0.000000 8 N 4.751147 6.665180 0.000000 9 N 9.699561 11.938919 7.638907 0.000000 10 C 1.326544 1.359437 6.061167 10.708255 0.000000 11 C 2.214336 1.323552 5.789143 11.749731 2.084221 12 C 2.448716 3.604754 3.355945 10.046303 3.477134 13 C 3.237854 4.402897 2.989213 10.056104 4.237035 14 C 4.647205 5.852811 2.474187 10.057461 5.727483 15 C 5.707430 6.882685 3.142692 10.336286 6.730031 16 C 4.899776 6.482431 1.307375 8.900766 6.140934 17 C 6.318635 8.112413 2.311290 7.768372 7.611961 18 C 5.599918 7.596642 1.379020 6.869155 6.924786 19 C 8.754825 11.014434 6.480187 1.176353 9.825944 20 C 6.070056 8.240823 2.457903 5.405665 7.368596 21 C 7.100279 9.257175 3.740320 4.841639 8.366193 22 C 7.845563 10.064770 4.881403 3.521062 9.052456 23 C 7.697431 9.966966 5.088664 2.600072 8.850230 24 C 6.757284 9.030726 4.239007 3.521121 7.911959 25 C 5.883192 8.127769 2.855504 4.842909 7.124373 26 C 3.760895 4.175131 4.446620 11.410488 4.361195 27 C 4.061081 4.347026 5.224395 11.625173 4.436979 28 C 5.063192 4.777832 6.573134 12.952937 5.139139 29 C 5.732118 5.056309 7.236461 14.018941 5.725173 30 C 5.520072 4.898250 6.701861 13.850956 5.660229 31 C 4.597792 4.457807 5.369143 12.610738 5.012237 32 H 2.100516 2.149313 6.752662 10.634943 1.081503 33 H 3.241543 2.153817 6.178216 12.573032 3.146310 34 H 3.381696 5.268090 1.989543 8.227525 4.591747 35 H 5.105597 5.980669 3.325003 10.959196 6.080301 36 H 7.192930 8.976919 3.354934 7.724285 8.469581 37 H 7.514532 9.566361 4.089711 5.644888 8.778406 38 H 8.730081 10.917287 5.843914 3.501706 9.912142 39 H 6.933865 9.177792 4.874643 3.502170 7.999853 40 H 5.325291 7.522086 2.495645 5.657010 6.547058 41 H 3.914138 4.595116 4.983969 10.845199 4.370947 42 H 6.649490 5.736803 8.311139 15.030953 6.498434 43 H 6.314168 5.479818 7.454704 14.746038 6.392263 44 H 3.290738 3.935381 3.923132 10.847673 4.122223 45 H 2.599351 4.219966 2.749314 9.108551 3.812767 46 H 5.617027 7.008379 2.950866 9.599446 6.668227 47 H 6.659099 7.865499 3.442440 10.505864 7.726837 48 H 5.951578 6.806393 4.152601 11.296730 6.814260 11 12 13 14 15 11 C 0.000000 12 C 2.518405 0.000000 13 C 3.404008 1.550376 0.000000 14 C 4.734221 2.538368 1.563261 0.000000 15 C 5.856551 3.902762 2.549020 1.528251 0.000000 16 C 5.419624 2.923118 2.515123 1.500127 2.483825 17 C 7.130864 4.677517 4.787980 3.907564 4.703362 18 C 6.748308 4.323401 4.268341 3.664030 4.341248 19 C 10.747969 8.952695 8.957602 8.912888 9.224202 20 C 7.574439 5.322038 5.293592 4.924144 5.454556 21 C 8.616015 6.414990 6.567628 6.147262 6.737263 22 C 9.559181 7.496927 7.636792 7.343948 7.847826 23 C 9.588881 7.662079 7.659165 7.540753 7.903195 24 C 8.666579 6.776259 6.602210 6.586882 6.847444 25 C 7.619370 5.560236 5.335925 5.223437 5.545245 26 C 3.230941 2.515191 1.519751 2.534935 3.010873 27 C 3.775304 3.586129 2.533277 3.621001 3.669172 28 C 4.353523 4.721822 3.805627 4.770199 4.681567 29 C 4.495890 5.077188 4.348594 5.129374 5.144898 30 C 4.037881 4.383785 3.844165 4.430048 4.698549 31 C 3.379320 3.099031 2.555522 3.131523 3.666512 32 H 3.128380 4.465877 5.145326 6.644807 7.572336 33 H 1.081915 2.840356 3.644926 4.764587 5.881650 34 H 4.589395 2.647193 1.926563 2.488283 3.036669 35 H 4.743208 2.757627 2.164880 1.094080 2.150907 36 H 8.008175 5.616110 5.839290 4.943728 5.714826 37 H 8.839256 6.600010 6.874794 6.320360 7.013401 38 H 10.418159 8.381908 8.611181 8.278900 8.822136 39 H 8.929645 7.214118 6.931303 7.059625 7.193559 40 H 7.021334 5.026311 4.586849 4.590426 4.785516 41 H 4.205635 3.833955 2.731354 3.862091 3.799446 42 H 5.312776 6.123897 5.432043 6.180703 6.113605 43 H 4.595180 5.059428 4.691991 5.107759 5.424904 44 H 2.676501 1.092022 2.189770 2.727461 4.173154 45 H 3.301417 1.092450 2.173625 2.810764 4.204776 46 H 6.126881 4.195133 2.776504 2.165528 1.092577 47 H 6.781103 4.702170 3.504898 2.169967 1.092193 48 H 5.801131 4.235579 2.808231 2.170206 1.093067 16 17 18 19 20 16 C 0.000000 17 C 2.429534 0.000000 18 C 2.226758 1.375367 0.000000 19 C 7.733845 6.605800 5.692804 0.000000 20 C 3.590289 2.532480 1.463543 4.229312 0.000000 21 C 4.723012 3.010376 2.498920 3.714212 1.404344 22 C 5.977564 4.391555 3.769214 2.450831 2.425944 23 C 6.326229 5.207024 4.269089 1.423719 2.805593 24 C 5.537237 4.951769 3.760956 2.450507 2.426234 25 C 4.153486 3.776037 2.485053 3.715159 1.403713 26 C 3.855155 6.213522 5.755823 10.338798 6.780241 27 C 4.880526 7.236970 6.582972 10.617997 7.421906 28 C 6.132849 8.524441 7.934267 11.964523 8.803064 29 C 6.574060 8.959825 8.562199 12.990404 9.579345 30 C 5.857081 8.162355 7.950718 12.772495 9.099047 31 C 4.510100 6.794689 6.589837 11.512892 7.759491 32 H 6.984037 8.340472 7.554917 9.839489 7.819746 33 H 5.587368 7.359546 7.147025 11.535283 8.123733 34 H 2.479664 4.235931 3.231598 7.155427 3.844809 35 H 2.115149 4.248284 4.327084 9.800567 5.696004 36 H 3.488299 1.080461 2.219144 6.602009 2.938460 37 H 4.833701 2.705082 2.726206 4.579968 2.163707 38 H 6.867256 5.048340 4.643250 2.673894 3.409260 39 H 6.178002 5.896228 4.631306 2.673744 3.409653 40 H 3.770666 4.056042 2.686924 4.590068 2.152360 41 H 4.912421 7.163408 6.328924 9.882128 6.983977 42 H 7.639106 10.027224 9.640631 14.017103 10.653211 43 H 6.496480 8.706066 8.639525 13.649376 9.860616 44 H 3.176707 4.814700 4.767789 9.732255 5.920990 45 H 2.600581 3.892777 3.487564 8.008993 4.398360 46 H 2.768626 4.831704 4.180142 8.525195 5.055023 47 H 2.706830 4.546654 4.401839 9.386435 5.560213 48 H 3.437327 5.732992 5.396607 10.201357 6.502447 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789075 2.428061 1.403285 0.000000 25 C 2.415044 2.789346 2.413186 1.384830 0.000000 26 C 8.075629 9.124921 9.076562 7.949101 6.725774 27 C 8.775885 9.696130 9.451531 8.211185 7.110345 28 C 10.157485 11.081662 10.818758 9.560236 8.480890 29 C 10.894221 11.917058 11.782715 10.582011 9.422980 30 C 10.347108 11.466290 11.493040 10.388053 9.143769 31 C 8.985266 10.124996 10.207676 9.151689 7.877760 32 H 8.767283 9.309828 8.989405 8.064347 7.440018 33 H 9.158110 10.194517 10.319288 9.416307 8.287841 34 H 5.203563 6.090456 5.911240 4.758751 3.563841 35 H 6.810131 8.078983 8.404913 7.536738 6.159463 36 H 2.898690 4.227168 5.275309 5.303170 4.311864 37 H 1.085381 2.131267 3.391055 3.874357 3.404067 38 H 2.146034 1.084664 2.159619 3.410380 3.873993 39 H 3.873884 3.410653 2.158430 1.084820 2.147441 40 H 3.397152 3.873858 3.396867 2.142244 1.084537 41 H 8.357574 9.164046 8.786364 7.491601 6.491126 42 H 11.973570 12.987404 12.827301 11.607645 10.468831 43 H 11.058944 12.229714 12.341817 11.285844 10.010248 44 H 6.916218 8.089542 8.404626 7.611050 6.352533 45 H 5.411563 6.482935 6.713233 5.929188 4.737709 46 H 6.400090 7.381033 7.267461 6.119308 4.899190 47 H 6.737501 7.885907 8.053312 7.103679 5.805943 48 H 7.803633 8.900291 8.903330 7.792857 6.518317 26 27 28 29 30 26 C 0.000000 27 C 1.395954 0.000000 28 C 2.408531 1.386507 0.000000 29 C 2.829094 2.431987 1.386587 0.000000 30 C 2.446430 2.789008 2.382203 1.390801 0.000000 31 C 1.395578 2.379894 2.720648 2.394724 1.385392 32 H 5.279526 5.164930 5.804233 6.492233 6.578308 33 H 3.236104 3.956664 4.338696 4.146883 3.449761 34 H 3.190612 3.605905 4.991598 5.875537 5.632454 35 H 2.739001 4.013000 4.964699 5.022839 4.075562 36 H 7.257655 8.306971 9.587757 9.987329 9.140700 37 H 8.386796 9.224415 10.588768 11.210516 10.540755 38 H 10.113304 10.729859 12.116322 12.920651 12.423005 39 H 8.166588 8.245602 9.546235 10.662834 10.609581 40 H 5.883885 6.151736 7.505009 8.500842 8.315588 41 H 2.149363 1.082542 2.147425 3.406381 3.871421 42 H 3.912610 3.407811 2.148997 1.083723 2.163926 43 H 3.413104 3.872387 3.379950 2.163958 1.083935 44 H 2.833987 4.100289 5.058467 5.121127 4.172121 45 H 3.455712 4.440836 5.671133 6.125040 5.453737 46 H 3.357757 3.692466 4.799362 5.524647 5.308621 47 H 4.012282 4.722839 5.650916 5.995109 5.454990 48 H 2.672029 3.167611 3.933085 4.287880 3.932422 31 32 33 34 35 31 C 0.000000 32 H 6.005460 0.000000 33 H 2.924122 4.162240 0.000000 34 H 4.430173 5.224945 5.153676 0.000000 35 H 2.809679 7.077444 4.533142 3.499482 0.000000 36 H 7.776489 9.170739 8.218410 5.276274 5.188374 37 H 9.160330 9.253854 9.287803 5.751739 6.831451 38 H 11.067392 10.149457 11.038389 7.126722 8.952785 39 H 9.446338 8.043742 9.738099 5.017881 8.070851 40 H 7.105161 6.886928 7.692334 2.721490 5.607882 41 H 3.369412 4.942430 4.620068 3.169257 4.499677 42 H 3.388715 7.194319 4.907709 6.929369 6.028619 43 H 2.136612 7.332535 3.802832 6.553436 4.552505 44 H 2.908105 5.168690 2.592839 3.588932 2.497911 45 H 4.138364 4.676571 3.750013 2.460452 3.184714 46 H 4.312654 7.397237 6.327949 2.593639 3.060667 47 H 4.467053 8.584572 6.733830 3.864419 2.512412 48 H 3.138061 7.671394 5.716596 3.690196 2.475535 36 37 38 39 40 36 H 0.000000 37 H 2.232919 0.000000 38 H 4.673044 2.455252 0.000000 39 H 6.326023 4.959144 4.305892 0.000000 40 H 4.797439 4.301028 4.958514 2.472390 0.000000 41 H 8.238523 8.917258 10.220440 7.421192 5.482812 42 H 11.050224 12.293301 13.995586 11.649814 9.528451 43 H 9.630809 11.167599 13.153403 11.561685 9.227800 44 H 5.673660 6.941044 8.912132 8.132190 5.896319 45 H 4.783810 5.589409 7.338877 6.457415 4.360713 46 H 5.857243 6.833636 8.400603 6.352099 4.038234 47 H 5.456684 6.915323 8.804797 7.530536 5.173202 48 H 6.741641 8.084765 9.886808 8.059353 5.687486 41 42 43 44 45 41 H 0.000000 42 H 4.290783 0.000000 43 H 4.954893 2.522260 0.000000 44 H 4.571827 6.125519 4.639035 0.000000 45 H 4.491113 7.181844 6.121723 1.771969 0.000000 46 H 3.506418 6.487033 6.152991 4.707040 4.368375 47 H 4.874513 6.914187 6.051305 4.832768 4.888409 48 H 3.493929 5.189863 4.653720 4.425843 4.771362 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772244 1.770085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395888 0.0703229 0.0646610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3127694250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000529 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2271 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3085 1646. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976409 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013095 -0.000042948 0.000009093 2 9 -0.000003195 -0.000003500 0.000001273 3 9 -0.000002616 0.000000216 -0.000000176 4 8 -0.000054344 -0.000050799 0.000086257 5 7 -0.000170083 0.000273603 0.000275698 6 7 0.000042552 -0.000079282 -0.000132806 7 7 0.000003977 -0.000015137 -0.000021925 8 7 0.000012902 0.000028989 0.000005565 9 7 -0.010068880 0.006884881 -0.009579414 10 6 0.000009605 -0.000027222 -0.000036866 11 6 0.000009817 -0.000018636 -0.000031782 12 6 0.000008007 -0.000078405 -0.000160138 13 6 0.000038322 0.000009310 0.000000912 14 6 -0.000020023 -0.000018071 -0.000101981 15 6 -0.000036697 0.000009331 -0.000013182 16 6 0.000038774 0.000005264 0.000012893 17 6 -0.000018434 -0.000000849 -0.000002285 18 6 0.000026850 -0.000008323 0.000003704 19 6 0.009801487 -0.006695244 0.009317863 20 6 -0.000040536 0.000030808 -0.000036951 21 6 0.000030842 -0.000033713 0.000074849 22 6 -0.000192661 0.000080311 0.000066248 23 6 0.000335299 -0.000232174 0.000322416 24 6 0.000043164 0.000032088 -0.000218177 25 6 0.000075839 -0.000033152 0.000024113 26 6 0.000095557 -0.000028706 -0.000001654 27 6 -0.000037644 -0.000061538 -0.000023683 28 6 -0.000000676 0.000001177 -0.000000124 29 6 -0.000000399 0.000002703 0.000001392 30 6 -0.000002905 -0.000000936 0.000000221 31 6 0.000034877 0.000053114 0.000019471 32 1 -0.000002150 0.000005145 0.000004884 33 1 -0.000003874 0.000007594 0.000011873 34 1 0.000012077 0.000019025 0.000006675 35 1 0.000007182 0.000031049 0.000045888 36 1 0.000002314 0.000008720 0.000004901 37 1 0.000005471 -0.000012434 0.000005458 38 1 0.000003567 0.000002812 -0.000007509 39 1 -0.000006912 0.000001253 -0.000000185 40 1 0.000005615 -0.000007349 0.000003787 41 1 0.000002384 0.000005689 0.000001150 42 1 -0.000004178 -0.000002960 -0.000001242 43 1 -0.000000635 0.000001772 0.000001360 44 1 -0.000058847 -0.000087393 0.000045979 45 1 0.000093860 0.000044233 0.000011067 46 1 -0.000007350 -0.000006498 0.000009807 47 1 -0.000006138 0.000005839 -0.000007452 48 1 0.000011929 0.000000344 0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068880 RMS 0.001804661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510569 RMS 0.000962736 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315873 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 0.00001 0.00000 0.00004 0.00004 3.29232 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56940 0.00000 0.00000 0.00000 0.00000 2.56940 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84155 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56767 0.00000 0.00000 0.00000 0.00000 2.56767 R8 2.54919 0.00000 0.00000 0.00001 0.00001 2.54919 R9 2.73376 -0.00000 0.00000 -0.00001 -0.00001 2.73375 R10 2.50680 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50115 -0.00000 0.00000 -0.00001 -0.00001 2.50115 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92979 0.00000 0.00000 0.00001 0.00001 2.92980 R19 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87191 -0.00000 0.00000 -0.00000 -0.00000 2.87191 R23 2.88798 -0.00000 0.00000 -0.00000 -0.00000 2.88797 R24 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R25 2.06751 0.00000 0.00000 0.00000 0.00000 2.06752 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76569 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65480 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63726 -0.00000 0.00000 -0.00000 -0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12152 0.00000 0.00000 0.00001 0.00001 2.12152 A5 2.24282 -0.00001 0.00000 -0.00003 -0.00003 2.24279 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A13 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A14 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A15 1.96380 0.00000 0.00000 0.00001 0.00001 1.96381 A16 1.88201 -0.00001 0.00000 -0.00002 -0.00002 1.88199 A17 1.88083 0.00001 0.00000 0.00003 0.00003 1.88086 A18 1.93272 0.00001 0.00000 0.00002 0.00002 1.93274 A19 1.91013 -0.00001 0.00000 -0.00003 -0.00003 1.91010 A20 1.89229 -0.00000 0.00000 -0.00001 -0.00001 1.89228 A21 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86521 -0.00000 0.00000 -0.00001 -0.00001 1.86520 A24 1.90628 -0.00000 0.00000 -0.00002 -0.00002 1.90627 A25 1.92012 0.00001 0.00000 0.00004 0.00004 1.92016 A26 1.93049 -0.00001 0.00000 -0.00002 -0.00002 1.93046 A27 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A28 1.92612 0.00001 0.00000 0.00002 0.00002 1.92614 A29 1.88153 -0.00001 0.00000 -0.00002 -0.00002 1.88152 A30 1.92340 -0.00000 0.00000 -0.00001 -0.00001 1.92340 A31 1.90403 0.00000 0.00000 0.00001 0.00001 1.90404 A32 1.88884 -0.00001 0.00000 -0.00002 -0.00002 1.88882 A33 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A39 1.98743 0.00000 0.00000 0.00001 0.00001 1.98744 A40 2.14117 -0.00001 0.00000 -0.00003 -0.00003 2.14114 A41 2.15458 0.00001 0.00000 0.00002 0.00002 2.15460 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09710 0.00001 0.00000 0.00002 0.00002 2.09712 A53 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07478 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 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-0.00402 D121 3.11552 0.00000 0.00000 0.00000 0.00000 3.11552 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02110 0.00000 0.00000 0.00001 0.00001 -0.02109 D124 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031802 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.523385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897854 8.117725 6.743342 2 9 0 -1.893998 10.871716 2.932961 3 9 0 2.410046 9.415077 -0.036421 4 8 0 1.157540 8.360363 4.467386 5 7 0 1.098029 11.262981 4.974572 6 7 0 2.325979 11.017704 5.502008 7 7 0 2.370898 12.870428 4.180221 8 7 0 -0.470505 7.313722 6.520591 9 7 0 3.579793 4.002178 12.049652 10 6 0 3.041719 12.012081 4.993432 11 6 0 1.149881 12.359758 4.190910 12 6 0 -0.010613 10.357640 5.184410 13 6 0 0.016975 9.149874 4.212698 14 6 0 -1.284220 8.304998 4.404740 15 6 0 -1.282240 7.078017 3.493665 16 6 0 -1.427537 7.885805 5.837961 17 6 0 -2.151280 7.396595 8.105007 18 6 0 -0.857512 7.031838 7.813821 19 6 0 2.833314 4.512391 11.339225 20 6 0 0.086609 6.388481 8.728414 21 6 0 -0.213202 6.230478 10.091356 22 6 0 0.680429 5.616073 10.950103 23 6 0 1.909376 5.143607 10.460114 24 6 0 2.222186 5.298853 9.100695 25 6 0 1.318510 5.914094 8.250844 26 6 0 0.130432 9.638794 2.778222 27 6 0 1.231379 9.290286 1.993910 28 6 0 1.335377 9.769022 0.696838 29 6 0 0.379265 10.596477 0.127809 30 6 0 -0.720423 10.955326 0.899976 31 6 0 -0.822081 10.476199 2.195897 32 1 0 4.091397 12.122710 5.229194 33 1 0 0.281247 12.745109 3.673688 34 1 0 0.996959 7.913386 5.318313 35 1 0 -2.136762 8.940540 4.147299 36 1 0 -2.701106 7.268348 9.026227 37 1 0 -1.152466 6.600964 10.489543 38 1 0 0.439082 5.501380 12.001322 39 1 0 3.170563 4.934174 8.720702 40 1 0 1.558143 6.028542 7.199329 41 1 0 2.000956 8.648563 2.403592 42 1 0 0.496078 10.950927 -0.889626 43 1 0 -1.496500 11.604855 0.511734 44 1 0 -0.934638 10.927584 5.066720 45 1 0 0.043782 9.997097 6.214215 46 1 0 -0.408436 6.454811 3.698124 47 1 0 -2.180793 6.477757 3.652341 48 1 0 -1.253138 7.377684 2.442883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807410 0.000000 3 F 8.707589 5.428059 0.000000 4 O 4.656723 4.239486 4.792231 0.000000 5 N 5.384075 3.643280 5.499653 2.947197 0.000000 6 N 6.102395 4.942623 5.766254 3.081746 1.358754 7 N 7.544370 4.872355 5.451702 4.679251 2.198880 8 N 2.566722 5.249451 7.463757 2.821637 4.521849 9 N 9.330304 12.659661 13.294396 9.074792 10.437202 10 C 7.314828 5.468754 5.695864 4.142692 2.083131 11 C 6.394834 3.614125 5.303724 4.008947 1.348975 12 C 3.972863 2.980006 5.831389 2.422358 1.446639 13 C 3.995713 2.873027 4.883865 1.410348 2.492859 14 C 2.847445 3.020927 5.882498 2.443190 3.840505 15 C 3.775129 3.883399 5.617503 2.923196 5.037132 16 C 1.742220 4.191929 7.181510 2.964170 4.304561 17 C 1.712173 6.236403 9.547922 5.010930 5.941934 18 C 2.547170 6.296171 8.830802 4.126020 5.457843 19 C 8.183329 11.552219 12.394387 8.052160 9.438776 20 C 3.979676 7.590091 9.559340 4.815763 6.234986 21 C 4.688098 8.695331 10.935949 6.168013 7.295677 22 C 6.062938 9.925927 11.752775 7.055804 8.232189 23 C 6.765296 10.194847 11.343429 6.842920 8.258099 24 C 6.302219 9.275814 10.023247 5.654544 7.338900 25 C 4.990620 7.948466 9.062400 4.508292 6.276398 26 C 5.215970 2.375365 3.628898 2.354276 2.897961 27 C 6.401762 3.626392 2.350973 2.643538 3.576821 28 C 7.563546 4.079833 1.348281 4.029017 4.537318 29 C 7.787746 3.621099 2.355154 4.943465 4.944892 30 C 6.851139 2.348893 3.612346 4.794475 4.472555 31 C 5.527249 1.359670 4.068891 3.681756 3.467979 32 H 8.196474 6.531664 6.155073 4.831472 3.124775 33 H 6.398604 2.964788 5.420868 4.541348 2.134510 34 H 4.152352 4.774857 5.738038 0.974501 3.368704 35 H 2.827671 2.294121 6.196947 3.360281 4.067184 36 H 2.443710 7.124856 10.623743 6.071629 6.841523 37 H 4.402382 8.711551 11.463274 6.685655 7.563996 38 H 6.754759 10.794394 12.810503 8.090127 9.110735 39 H 7.132366 9.716076 9.866311 5.820801 7.640857 40 H 4.942522 7.319529 8.034328 3.614053 5.706190 41 H 6.566091 4.515895 2.590089 2.248034 3.776294 42 H 8.820885 4.508981 2.598089 5.987164 5.903265 43 H 7.277143 2.560828 4.511840 5.763492 5.173527 44 H 3.815834 2.340175 6.286226 3.365566 2.062211 45 H 3.530614 3.909805 6.708831 2.640221 2.061702 46 H 4.270344 4.722438 5.536592 2.583636 5.197813 47 H 3.571828 4.461685 6.581080 3.918286 5.949566 48 H 4.663336 3.585964 4.869993 3.297824 5.199324 6 7 8 9 10 6 N 0.000000 7 N 2.276340 0.000000 8 N 4.751560 6.665425 0.000000 9 N 9.677877 11.917854 7.611949 0.000000 10 C 1.326543 1.359439 6.061559 10.688232 0.000000 11 C 2.214339 1.323549 5.789261 11.726613 2.084220 12 C 2.448718 3.604733 3.355937 10.020702 3.477122 13 C 3.237686 4.402786 2.989224 10.030469 4.236843 14 C 4.647183 5.852644 2.474184 10.030831 5.727369 15 C 5.707349 6.882500 3.142730 10.310436 6.729852 16 C 4.900056 6.482490 1.307354 8.873615 6.141142 17 C 6.319327 8.112761 2.311330 7.741285 7.612611 18 C 5.600556 7.597027 1.379013 6.841840 6.925418 19 C 8.754975 11.014625 6.479345 1.149894 9.826386 20 C 6.070765 8.241340 2.457831 5.378420 7.369371 21 C 7.101203 9.257863 3.740319 4.815294 8.367213 22 C 7.846476 10.065518 4.881315 3.495708 9.053537 23 C 7.698142 9.967639 5.088524 2.572895 8.851143 24 C 6.757706 9.031165 4.238776 3.495828 7.912564 25 C 5.883701 8.128228 2.855401 4.816614 7.125000 26 C 3.760430 4.174776 4.446618 11.385472 4.360646 27 C 4.060650 4.346939 5.224371 11.601598 4.436510 28 C 5.062624 4.777550 6.573112 12.929822 5.138447 29 C 5.731418 5.055641 7.236452 13.994946 5.724236 30 C 5.519344 4.897335 6.701869 13.825824 5.659224 31 C 4.597161 4.457016 5.369156 12.585148 5.011396 32 H 2.100515 2.149313 6.753149 10.617129 1.081503 33 H 3.241545 2.153816 6.178183 12.548945 3.146309 34 H 3.381839 5.268324 1.989602 8.202409 4.591938 35 H 5.105478 5.980309 3.324976 10.932229 6.080046 36 H 7.193704 8.977322 3.354975 7.697965 8.470329 37 H 7.515496 9.567017 4.089704 5.619779 8.779442 38 H 8.731054 10.918077 5.843830 3.480519 9.913297 39 H 6.934166 9.178212 4.874435 3.481091 8.000369 40 H 5.325619 7.522433 2.495553 5.631950 6.547497 41 H 3.913906 4.595369 4.983934 10.822574 4.370779 42 H 6.648759 5.736095 8.311129 15.007310 6.497439 43 H 6.313393 5.478708 7.454720 14.720497 6.391157 44 H 3.290778 3.935364 3.922902 10.821399 4.122246 45 H 2.599482 4.220028 2.749338 9.082663 3.812886 46 H 5.617030 7.008371 2.950915 9.574414 6.668181 47 H 6.659083 7.865290 3.442496 10.479871 7.726700 48 H 5.951309 6.806043 4.152627 11.271260 6.813863 11 12 13 14 15 11 C 0.000000 12 C 2.518386 0.000000 13 C 3.404012 1.550381 0.000000 14 C 4.734093 2.538364 1.563267 0.000000 15 C 5.856462 3.902766 2.549032 1.528250 0.000000 16 C 5.419604 2.923143 2.515148 1.500128 2.483819 17 C 7.130975 4.677620 4.788047 3.907553 4.703318 18 C 6.748470 4.323424 4.268360 3.663994 4.341230 19 C 10.747722 8.951905 8.956864 8.912073 9.223505 20 C 7.574671 5.321996 5.293566 4.924060 5.454522 21 C 8.616341 6.415031 6.567684 6.147220 6.737262 22 C 9.559517 7.496880 7.636789 7.343837 7.847791 23 C 9.589191 7.661954 7.659084 7.540623 7.903149 24 C 8.666730 6.775988 6.601957 6.586637 6.847278 25 C 7.619586 5.560098 5.335812 5.223327 5.545212 26 C 3.230883 2.515229 1.519749 2.534919 3.010828 27 C 3.775593 3.586234 2.533280 3.620929 3.669016 28 C 4.353718 4.721913 3.805627 4.770135 4.681417 29 C 4.495753 5.077229 4.348589 5.129346 5.144817 30 C 4.037413 4.383769 3.844156 4.430065 4.698551 31 C 3.378831 3.098991 2.555511 3.131560 3.666550 32 H 3.128378 4.465867 5.145088 6.644690 7.572118 33 H 1.081914 2.840330 3.645008 4.764420 5.881567 34 H 4.589624 2.647170 1.926566 2.488323 3.036764 35 H 4.742886 2.757585 2.164875 1.094083 2.150916 36 H 8.008299 5.616230 5.839364 4.943719 5.714775 37 H 8.839530 6.600066 6.874833 6.320278 7.013326 38 H 10.418499 8.381872 8.611176 8.278774 8.822073 39 H 8.929808 7.213822 6.931042 7.059396 7.193430 40 H 7.021507 5.026130 4.586707 4.590316 4.785511 41 H 4.206162 3.834098 2.731365 3.861996 3.799243 42 H 5.312636 6.123940 5.432039 6.180673 6.113517 43 H 4.594512 5.059378 4.691980 5.107799 5.424950 44 H 2.676449 1.092020 2.189788 2.727339 4.173068 45 H 3.301422 1.092451 2.173609 2.810869 4.204850 46 H 6.126956 4.195162 2.776532 2.165525 1.092577 47 H 6.780957 4.702170 3.504910 2.169967 1.092193 48 H 5.800962 4.235561 2.808219 2.170199 1.093065 16 17 18 19 20 16 C 0.000000 17 C 2.429533 0.000000 18 C 2.226705 1.375381 0.000000 19 C 7.732961 6.604920 5.691948 0.000000 20 C 3.590173 2.532405 1.463473 4.228526 0.000000 21 C 4.722932 3.010242 2.498895 3.713524 1.404444 22 C 5.977391 4.391287 3.769073 2.450396 2.425930 23 C 6.326053 5.206862 4.268951 1.423001 2.805526 24 C 5.536988 4.951679 3.760827 2.450105 2.426226 25 C 4.153364 3.776046 2.485038 3.714498 1.403815 26 C 3.855158 6.213559 5.755825 10.338103 6.780210 27 C 4.880484 7.236985 6.582964 10.617410 7.421894 28 C 6.132809 8.524445 7.934254 11.963962 8.803050 29 C 6.574048 8.959832 8.562187 12.989777 9.579315 30 C 5.857103 8.162377 7.950711 12.771780 9.099001 31 C 4.510138 6.794727 6.589837 11.512140 7.759442 32 H 6.984311 8.341312 7.555725 9.840336 7.820758 33 H 5.587204 7.359374 7.146953 11.534780 8.123722 34 H 2.479713 4.236053 3.231679 7.154743 3.844848 35 H 2.115137 4.248228 4.327010 9.799692 5.695876 36 H 3.488305 1.080464 2.219168 6.601141 2.938404 37 H 4.833601 2.704934 2.726195 4.579360 2.163800 38 H 6.867079 5.048077 4.643126 2.673727 3.409269 39 H 6.177771 5.896152 4.631200 2.673631 3.409669 40 H 3.770549 4.056062 2.686930 4.589501 2.152457 41 H 4.912358 7.163423 6.328919 9.881613 6.983987 42 H 7.639090 10.027224 9.640616 14.016499 10.653182 43 H 6.496521 8.706089 8.639518 13.648623 9.860559 44 H 3.176504 4.814488 4.767531 9.731212 5.920676 45 H 2.600750 3.893071 3.487669 8.008072 4.398311 46 H 2.768612 4.831674 4.180142 8.524574 5.055026 47 H 2.706830 4.546578 4.401818 9.385740 5.560180 48 H 3.437319 5.732946 5.396583 10.200681 6.502411 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413008 1.404857 0.000000 24 C 2.789346 2.428570 1.403556 0.000000 25 C 2.415311 2.789617 2.413223 1.384701 0.000000 26 C 8.075682 9.124934 9.076498 7.948849 6.725661 27 C 8.775982 9.696224 9.451520 8.210946 7.110238 28 C 10.157577 11.081759 10.818757 9.560003 8.480788 29 C 10.894275 11.917095 11.782680 10.581770 9.422876 30 C 10.347122 11.466257 11.492961 10.387802 9.143661 31 C 8.985274 10.124943 10.207579 9.151432 7.877647 32 H 8.768614 9.311274 8.990640 8.065203 7.440846 33 H 9.158131 10.194543 10.319361 9.416283 8.287885 34 H 5.203711 6.090557 5.911200 4.758506 3.563748 35 H 6.810018 8.078787 8.404735 7.536475 6.159332 36 H 2.898507 4.226830 5.275140 5.303137 4.311907 37 H 1.085371 2.131111 3.391111 3.874619 3.404305 38 H 2.145933 1.084650 2.159882 3.410882 3.874250 39 H 3.874141 3.411155 2.158705 1.084806 2.147349 40 H 3.397391 3.874122 3.396939 2.142100 1.084531 41 H 8.357712 9.164204 8.786390 7.491374 6.491025 42 H 11.973625 12.987449 12.827275 11.607408 10.468729 43 H 11.058931 12.229639 12.341717 11.285590 10.010138 44 H 6.915941 8.089177 8.404255 7.610592 6.352197 45 H 5.411624 6.482849 6.713007 5.928804 4.737479 46 H 6.400145 7.381077 7.267462 6.119165 4.899181 47 H 6.737468 7.885837 8.053273 7.103563 5.805951 48 H 7.803634 8.900267 8.903291 7.792681 6.518273 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408528 1.386507 0.000000 29 C 2.829091 2.431988 1.386587 0.000000 30 C 2.446429 2.789010 2.382203 1.390801 0.000000 31 C 1.395575 2.379892 2.720644 2.394721 1.385391 32 H 5.278859 5.164241 5.803253 6.491028 6.577121 33 H 3.236324 3.957297 4.339345 4.147226 3.449658 34 H 3.190607 3.605893 4.991588 5.875530 5.632451 35 H 2.738996 4.012951 4.964656 5.022829 4.075596 36 H 7.257699 8.306994 9.587768 9.987341 9.140726 37 H 8.386818 9.224475 10.588816 11.210524 10.540727 38 H 10.113311 10.729950 12.116414 12.920677 12.422957 39 H 8.166329 8.245355 9.545997 10.662590 10.609326 40 H 5.883746 6.151596 7.504879 8.500716 8.315462 41 H 2.149364 1.082542 2.147425 3.406382 3.871423 42 H 3.912608 3.407812 2.148998 1.083723 2.163925 43 H 3.413102 3.872389 3.379951 2.163959 1.083935 44 H 2.834180 4.100552 5.058765 5.121407 4.172339 45 H 3.455712 4.440827 5.671128 6.125042 5.453746 46 H 3.357730 3.692325 4.799229 5.524583 5.308635 47 H 4.012231 4.722672 5.650741 5.995003 5.454980 48 H 2.671954 3.167404 3.932884 4.287765 3.932413 31 32 33 34 35 31 C 0.000000 32 H 6.004512 0.000000 33 H 2.923893 4.162238 0.000000 34 H 4.430170 5.225122 5.153890 0.000000 35 H 2.809733 7.077193 4.532749 3.499504 0.000000 36 H 7.776532 9.171717 8.218213 5.276399 5.188319 37 H 9.160304 9.255217 9.287730 5.751878 6.831290 38 H 11.067327 10.151017 11.038388 7.126823 8.952569 39 H 9.446075 8.044477 9.738131 5.017620 8.070607 40 H 7.105030 6.887503 7.692391 2.721357 5.607758 41 H 3.369411 4.942031 4.620848 3.169242 4.499608 42 H 3.388712 7.193007 4.908062 6.929362 6.028608 43 H 2.136612 7.331248 3.802436 6.553433 4.552564 44 H 2.908271 5.168728 2.592742 3.588838 2.497755 45 H 4.138374 4.676718 3.749965 2.460293 3.184843 46 H 4.312697 7.397145 6.328042 2.593759 3.060673 47 H 4.467086 8.584423 6.733631 3.864531 2.512414 48 H 3.138090 7.670910 5.716509 3.690259 2.475550 36 37 38 39 40 36 H 0.000000 37 H 2.232707 0.000000 38 H 4.672702 2.455114 0.000000 39 H 6.325995 4.959392 4.306412 0.000000 40 H 4.797487 4.301230 4.958764 2.472270 0.000000 41 H 8.238549 8.917362 10.220599 7.420953 5.482671 42 H 11.050228 12.293306 13.995620 11.649575 9.528329 43 H 9.630834 11.167541 13.153309 11.561428 9.227678 44 H 5.673458 6.940756 8.911762 8.131742 5.895981 45 H 4.784129 5.589558 7.338824 6.456968 4.360409 46 H 5.857206 6.833616 8.400620 6.351996 4.038263 47 H 5.456594 6.915199 8.804689 7.530468 5.173254 48 H 6.741587 8.084688 9.886753 8.059211 5.687465 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954895 2.522260 0.000000 44 H 4.572078 6.125810 4.639212 0.000000 45 H 4.491094 7.181847 6.121736 1.771964 0.000000 46 H 3.506213 6.486962 6.153042 4.706978 4.368410 47 H 4.874299 6.914069 6.051347 4.832632 4.888526 48 H 3.493681 5.189744 4.653766 4.425806 4.771402 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772244 1.770085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397529 0.0703713 0.0647124 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2001637306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000504 0.000186 -0.000263 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3269 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2784 2668. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901844 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014136 -0.000010969 -0.000068463 2 9 -0.000003834 -0.000001169 -0.000000190 3 9 -0.000000035 -0.000000629 -0.000002477 4 8 -0.000046738 -0.000044775 0.000074419 5 7 -0.000167023 0.000271548 0.000268762 6 7 0.000039980 -0.000077321 -0.000132528 7 7 0.000007991 -0.000013248 -0.000021579 8 7 0.000001292 0.000036001 0.000029758 9 7 0.030601153 -0.020913933 0.029099716 10 6 0.000010033 -0.000024290 -0.000037101 11 6 0.000009335 -0.000022286 -0.000030541 12 6 0.000006306 -0.000081205 -0.000155625 13 6 0.000028036 0.000000147 0.000000508 14 6 -0.000018702 -0.000020815 -0.000096516 15 6 -0.000034173 0.000017879 -0.000016494 16 6 -0.000030501 0.000039694 -0.000011061 17 6 0.000049086 -0.000029654 -0.000001595 18 6 -0.000074659 0.000028148 -0.000008350 19 6 -0.029764230 0.020349311 -0.028310413 20 6 0.000134772 -0.000079747 0.000115462 21 6 -0.000089602 0.000095043 -0.000229079 22 6 0.000597305 -0.000235598 -0.000199397 23 6 -0.001014954 0.000695649 -0.000983650 24 6 -0.000120421 -0.000087489 0.000662808 25 6 -0.000218005 0.000121780 -0.000069441 26 6 0.000099940 -0.000024590 0.000003158 27 6 -0.000037857 -0.000058815 -0.000024998 28 6 -0.000003760 0.000001898 0.000000892 29 6 0.000000972 0.000002087 0.000000391 30 6 -0.000004137 -0.000000524 0.000000519 31 6 0.000034373 0.000050497 0.000018522 32 1 -0.000001783 0.000005258 0.000004598 33 1 -0.000004231 0.000008653 0.000013823 34 1 -0.000000586 0.000010387 0.000020705 35 1 0.000007543 0.000030731 0.000041815 36 1 0.000009161 0.000005596 0.000000960 37 1 -0.000022740 0.000007620 -0.000019088 38 1 0.000001435 -0.000003924 0.000024150 39 1 0.000022619 -0.000010319 -0.000005459 40 1 -0.000019389 0.000008453 -0.000015350 41 1 0.000002308 0.000005473 0.000002334 42 1 -0.000003994 -0.000002780 -0.000001404 43 1 -0.000000745 0.000001948 0.000001070 44 1 -0.000058988 -0.000087852 0.000045271 45 1 0.000092582 0.000042047 0.000009992 46 1 -0.000006604 -0.000007102 0.000009790 47 1 -0.000006948 0.000006155 -0.000005833 48 1 0.000012553 -0.000002970 -0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.030601153 RMS 0.005481026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122442 RMS 0.002924066 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314976 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 -0.00004 0.00000 -0.00004 -0.00004 3.29228 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56940 0.00000 0.00000 0.00000 0.00000 2.56940 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56767 0.00000 0.00000 0.00000 0.00000 2.56767 R8 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R9 2.73375 0.00000 0.00000 0.00000 0.00000 2.73375 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50680 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50115 0.00000 0.00000 0.00000 0.00000 2.50115 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92980 0.00000 0.00000 0.00000 0.00000 2.92980 R19 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87191 0.00000 0.00000 0.00000 0.00000 2.87191 R23 2.88797 -0.00000 0.00000 -0.00000 -0.00000 2.88797 R24 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R25 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06560 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65480 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63725 0.00000 0.00000 0.00000 0.00000 2.63726 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85582 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A5 2.24279 -0.00001 0.00000 -0.00001 -0.00001 2.24278 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13702 A14 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A15 1.96381 0.00001 0.00000 0.00001 0.00001 1.96382 A16 1.88199 -0.00001 0.00000 -0.00001 -0.00001 1.88199 A17 1.88086 0.00001 0.00000 0.00001 0.00001 1.88087 A18 1.93274 0.00000 0.00000 0.00001 0.00001 1.93274 A19 1.91010 -0.00001 0.00000 -0.00001 -0.00001 1.91009 A20 1.89228 -0.00000 0.00000 -0.00000 -0.00000 1.89228 A21 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86520 -0.00000 0.00000 -0.00000 -0.00000 1.86520 A24 1.90627 -0.00001 0.00000 -0.00001 -0.00001 1.90626 A25 1.92016 0.00001 0.00000 0.00001 0.00001 1.92017 A26 1.93046 0.00000 0.00000 0.00000 0.00000 1.93047 A27 1.93864 0.00001 0.00000 0.00001 0.00001 1.93864 A28 1.92614 -0.00001 0.00000 -0.00002 -0.00002 1.92612 A29 1.88152 0.00000 0.00000 0.00000 0.00000 1.88152 A30 1.92340 0.00001 0.00000 0.00001 0.00001 1.92341 A31 1.90404 -0.00000 0.00000 -0.00000 -0.00000 1.90404 A32 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A33 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88834 -0.00000 0.00000 -0.00000 -0.00000 1.88834 A39 1.98744 -0.00001 0.00000 -0.00002 -0.00002 1.98743 A40 2.14114 0.00002 0.00000 0.00002 0.00002 2.14116 A41 2.15460 -0.00001 0.00000 -0.00001 -0.00001 2.15459 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07478 0.00004 0.00000 0.00004 0.00004 2.07482 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09180 0.00003 0.00000 0.00004 0.00004 2.09183 A66 2.10468 -0.00000 0.00000 -0.00000 -0.00000 2.10468 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15047 0.00000 0.00000 0.00000 0.00000 2.15048 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14155 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D2 3.13893 -0.00001 0.00000 -0.00001 -0.00001 3.13892 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12043 -0.00000 0.00000 -0.00000 -0.00000 -3.12044 D5 1.24664 -0.00002 0.00000 -0.00002 -0.00002 1.24662 D6 -0.85500 -0.00001 0.00000 -0.00001 -0.00001 -0.85500 D7 -2.95526 -0.00001 0.00000 -0.00001 -0.00001 -2.95527 D8 0.00723 0.00001 0.00000 0.00001 0.00001 0.00724 D9 3.06293 -0.00008 0.00000 -0.00008 -0.00008 3.06285 D10 -0.00900 -0.00001 0.00000 -0.00001 -0.00001 -0.00901 D11 -3.13288 -0.00002 0.00000 -0.00002 -0.00002 -3.13291 D12 -3.05704 0.00008 0.00000 0.00009 0.00009 -3.05695 D13 0.10226 0.00007 0.00000 0.00008 0.00008 0.10233 D14 -1.42569 0.00011 0.00000 0.00012 0.00012 -1.42557 D15 2.72100 0.00011 0.00000 0.00011 0.00011 2.72112 D16 0.68166 0.00011 0.00000 0.00011 0.00011 0.68177 D17 1.61254 0.00001 0.00000 0.00001 0.00001 1.61254 D18 -0.52396 0.00000 0.00000 0.00000 0.00000 -0.52396 D19 -2.56330 0.00000 0.00000 0.00000 0.00000 -2.56330 D20 -0.00348 -0.00001 0.00000 -0.00001 -0.00001 -0.00348 D21 3.12903 -0.00001 0.00000 -0.00001 -0.00001 3.12902 D22 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D23 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D24 0.00627 0.00001 0.00000 0.00001 0.00001 0.00628 D25 3.12920 0.00002 0.00000 0.00002 0.00002 3.12922 D26 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D27 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D28 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D29 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D30 1.12825 0.00010 0.00000 0.00010 0.00010 1.12835 D31 -3.04096 0.00009 0.00000 0.00009 0.00009 -3.04087 D32 -0.91894 0.00009 0.00000 0.00010 0.00010 -0.91885 D33 -3.04732 0.00010 0.00000 0.00010 0.00010 -3.04722 D34 -0.93334 0.00008 0.00000 0.00009 0.00009 -0.93325 D35 1.18867 0.00009 0.00000 0.00010 0.00010 1.18877 D36 -0.96222 0.00009 0.00000 0.00009 0.00009 -0.96213 D37 1.15176 0.00008 0.00000 0.00008 0.00008 1.15184 D38 -3.00942 0.00008 0.00000 0.00009 0.00009 -3.00933 D39 -1.00603 -0.00002 0.00000 -0.00002 -0.00002 -1.00605 D40 1.13255 -0.00001 0.00000 -0.00001 -0.00001 1.13254 D41 -3.09115 -0.00002 0.00000 -0.00002 -0.00002 -3.09117 D42 -3.11280 -0.00001 0.00000 -0.00001 -0.00001 -3.11282 D43 -0.97422 -0.00001 0.00000 -0.00001 -0.00001 -0.97422 D44 1.08526 -0.00001 0.00000 -0.00001 -0.00001 1.08525 D45 1.05462 -0.00002 0.00000 -0.00002 -0.00002 1.05459 D46 -3.08998 -0.00001 0.00000 -0.00001 -0.00001 -3.09000 D47 -1.03050 -0.00002 0.00000 -0.00002 -0.00002 -1.03053 D48 -0.00888 0.00004 0.00000 0.00004 0.00004 -0.00883 D49 -3.11790 0.00004 0.00000 0.00004 0.00004 -3.11786 D50 2.06896 0.00005 0.00000 0.00005 0.00005 2.06901 D51 -1.04007 0.00005 0.00000 0.00005 0.00005 -1.04002 D52 -2.10671 0.00005 0.00000 0.00005 0.00005 -2.10666 D53 1.06745 0.00005 0.00000 0.00005 0.00005 1.06750 D54 1.01809 0.00001 0.00000 0.00001 0.00001 1.01809 D55 3.11455 0.00000 0.00000 0.00000 0.00000 3.11455 D56 -1.07495 0.00001 0.00000 0.00001 0.00001 -1.07494 D57 -1.12209 0.00001 0.00000 0.00001 0.00001 -1.12207 D58 0.97438 0.00001 0.00000 0.00001 0.00001 0.97439 D59 3.06807 0.00001 0.00000 0.00001 0.00001 3.06808 D60 3.08970 0.00001 0.00000 0.00001 0.00001 3.08971 D61 -1.09703 0.00001 0.00000 0.00001 0.00001 -1.09702 D62 0.99666 0.00001 0.00000 0.00001 0.00001 0.99667 D63 2.26770 0.00003 0.00000 0.00003 0.00003 2.26774 D64 -0.87662 0.00002 0.00000 0.00002 0.00002 -0.87660 D65 -1.86798 0.00004 0.00000 0.00004 0.00004 -1.86795 D66 1.27088 0.00003 0.00000 0.00003 0.00003 1.27091 D67 0.21271 0.00004 0.00000 0.00004 0.00004 0.21275 D68 -2.93161 0.00003 0.00000 0.00003 0.00003 -2.93158 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D71 3.11508 0.00000 0.00000 0.00000 0.00000 3.11508 D72 -0.01750 0.00000 0.00000 0.00000 0.00000 -0.01750 D73 3.00775 0.00001 0.00000 0.00001 0.00001 3.00776 D74 -0.13463 0.00000 0.00000 0.00000 0.00000 -0.13463 D75 -0.14331 0.00001 0.00000 0.00001 0.00001 -0.14330 D76 2.99749 0.00000 0.00000 0.00000 0.00000 2.99750 D77 3.13637 0.00000 0.00000 0.00000 0.00000 3.13637 D78 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D79 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D80 3.12621 0.00001 0.00000 0.00001 0.00001 3.12622 D81 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13783 D82 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D83 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D84 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D85 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D86 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D87 -3.12792 -0.00000 0.00000 -0.00000 -0.00000 -3.12792 D88 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D91 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D92 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D95 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00424 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11614 0.00000 0.00000 0.00000 0.00000 -3.11614 D102 0.02319 -0.00000 0.00000 -0.00000 -0.00000 0.02318 D103 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D104 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D105 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D106 3.11613 -0.00000 0.00000 -0.00000 -0.00000 3.11612 D107 -3.11136 -0.00000 0.00000 -0.00000 -0.00000 -3.11136 D108 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00243 0.00000 0.00000 0.00000 0.00000 0.00244 D112 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D113 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13778 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D120 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D121 3.11552 0.00000 0.00000 0.00000 0.00000 3.11552 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02109 0.00000 0.00000 0.00000 0.00000 -0.02109 D124 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13877 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031585 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.638886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898440 8.118203 6.742704 2 9 0 -1.893948 10.872233 2.932373 3 9 0 2.410215 9.415003 -0.036552 4 8 0 1.157147 8.360544 4.467149 5 7 0 1.097740 11.263249 4.974244 6 7 0 2.325702 11.017892 5.501617 7 7 0 2.370671 12.870632 4.179853 8 7 0 -0.471125 7.314082 6.520186 9 7 0 3.596508 3.990177 12.066261 10 6 0 3.041477 12.012235 4.993023 11 6 0 1.149624 12.360029 4.190587 12 6 0 -0.010925 10.357921 5.184035 13 6 0 0.016680 9.150152 4.212328 14 6 0 -1.284600 8.305388 4.404239 15 6 0 -1.282643 7.078406 3.493164 16 6 0 -1.428079 7.886220 5.837453 17 6 0 -2.151984 7.397015 8.104451 18 6 0 -0.858218 7.032196 7.813398 19 6 0 2.832876 4.512184 11.339500 20 6 0 0.085863 6.388763 8.728090 21 6 0 -0.213936 6.230721 10.090928 22 6 0 0.679787 5.616196 10.949711 23 6 0 1.908529 5.143768 10.459920 24 6 0 2.221319 5.299017 9.100777 25 6 0 1.317709 5.914344 8.250709 26 6 0 0.130339 9.639045 2.777857 27 6 0 1.231320 9.290386 1.993661 28 6 0 1.335514 9.769095 0.696594 29 6 0 0.379569 10.596668 0.127458 30 6 0 -0.720151 10.955668 0.899509 31 6 0 -0.822005 10.476568 2.195425 32 1 0 4.091171 12.122804 5.228745 33 1 0 0.280994 12.745425 3.673395 34 1 0 0.996424 7.913597 5.318074 35 1 0 -2.137065 8.941002 4.146717 36 1 0 -2.701890 7.268795 9.025624 37 1 0 -1.153209 6.601218 10.489112 38 1 0 0.438401 5.501477 12.000933 39 1 0 3.169725 4.934295 8.720860 40 1 0 1.557459 6.028772 7.199212 41 1 0 2.000774 8.648570 2.403429 42 1 0 0.496534 10.951092 -0.889970 43 1 0 -1.496103 11.605295 0.511180 44 1 0 -0.934931 10.927886 5.066309 45 1 0 0.043415 9.997368 6.213839 46 1 0 -0.408915 6.455121 3.697711 47 1 0 -2.181266 6.478230 3.651754 48 1 0 -1.253409 7.378065 2.442381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807527 0.000000 3 F 8.707572 5.428061 0.000000 4 O 4.656679 4.239493 4.792221 0.000000 5 N 5.384071 3.643120 5.499698 2.947265 0.000000 6 N 6.102471 4.942436 5.766082 3.081743 1.358754 7 N 7.544357 4.872040 5.451697 4.679324 2.198883 8 N 2.566707 5.249502 7.463699 2.821579 4.521858 9 N 9.357628 12.686044 13.315934 9.099290 10.461268 10 C 7.314881 5.468482 5.695676 4.142715 2.083133 11 C 6.394780 3.613858 5.303864 4.009043 1.348975 12 C 3.972850 2.979979 5.831426 2.422361 1.446640 13 C 3.995704 2.873038 4.883864 1.410347 2.492867 14 C 2.847444 3.020992 5.882476 2.443180 3.840494 15 C 3.775115 3.883465 5.617452 2.923200 5.037135 16 C 1.742199 4.191993 7.181477 2.964137 4.304558 17 C 1.712210 6.236515 9.547872 5.010858 5.941941 18 C 2.547214 6.296271 8.830749 4.125964 5.457873 19 C 8.184246 11.553047 12.394790 8.052772 9.439495 20 C 3.979797 7.590224 9.559272 4.815723 6.235052 21 C 4.688256 8.695458 10.935797 6.167892 7.295703 22 C 6.063222 9.926115 11.752586 7.055702 8.232260 23 C 6.765494 10.195005 11.343326 6.842918 8.258212 24 C 6.302400 9.276065 10.023362 5.654725 7.339126 25 C 4.990690 7.948592 9.062388 4.508326 6.276496 26 C 5.215983 2.375367 3.628901 2.354274 2.897933 27 C 6.401746 3.626393 2.350975 2.643531 3.576857 28 C 7.563548 4.079834 1.348282 4.029010 4.537325 29 C 7.787786 3.621100 2.355154 4.943460 4.944839 30 C 6.851211 2.348892 3.612347 4.794474 4.472449 31 C 5.527315 1.359670 4.068893 3.681757 3.467870 32 H 8.196558 6.531378 6.154766 4.831472 3.124777 33 H 6.398488 2.964513 5.421162 4.541462 2.134509 34 H 4.152276 4.774867 5.738035 0.974508 3.368777 35 H 2.827692 2.294208 6.196948 3.360274 4.067136 36 H 2.443736 7.124974 10.623693 6.071554 6.841530 37 H 4.402572 8.711749 11.463200 6.685582 7.564065 38 H 6.755052 10.794613 12.810338 8.090040 9.110824 39 H 7.132531 9.716300 9.866401 5.820971 7.641068 40 H 4.942585 7.319648 8.034303 3.614080 5.706275 41 H 6.566041 4.515896 2.590090 2.248023 3.776388 42 H 8.820931 4.508982 2.598089 5.987159 5.903210 43 H 7.277243 2.560827 4.511841 5.763492 5.173389 44 H 3.815755 2.340192 6.286335 3.365565 2.062207 45 H 3.530648 3.909832 6.708820 2.640173 2.061711 46 H 4.270311 4.722494 5.536525 2.583645 5.197850 47 H 3.571810 4.461763 6.581028 3.918288 5.949561 48 H 4.663337 3.586028 4.869945 3.297837 5.199316 6 7 8 9 10 6 N 0.000000 7 N 2.276341 0.000000 8 N 4.751624 6.665449 0.000000 9 N 9.700427 11.939874 7.638909 0.000000 10 C 1.326544 1.359438 6.061620 10.709443 0.000000 11 C 2.214337 1.323550 5.789252 11.750230 2.084219 12 C 2.448723 3.604732 3.355897 10.046232 3.477124 13 C 3.237638 4.402760 2.989200 10.056082 4.236791 14 C 4.647171 5.852590 2.474199 10.057477 5.727331 15 C 5.707327 6.882450 3.142765 10.336405 6.729803 16 C 4.900104 6.482476 1.307374 8.900768 6.141171 17 C 6.319427 8.112789 2.311290 7.768374 7.612704 18 C 5.600665 7.597085 1.379020 6.869156 6.925527 19 C 8.755704 11.015345 6.480188 1.176353 9.827108 20 C 6.070901 8.241446 2.457904 5.405666 7.369519 21 C 7.101305 9.257938 3.740322 4.841639 8.367332 22 C 7.846597 10.065630 4.881404 3.521062 9.053675 23 C 7.698320 9.967810 5.088666 2.600072 8.851348 24 C 6.757986 9.031453 4.239008 3.521122 7.912875 25 C 5.883856 8.128379 2.855504 4.842910 7.125179 26 C 3.760279 4.174665 4.446598 11.410455 4.360471 27 C 4.060505 4.346920 5.224321 11.625128 4.436361 28 C 5.062431 4.777465 6.573071 12.952889 5.138218 29 C 5.731182 5.055423 7.236437 14.018896 5.723924 30 C 5.519102 4.897032 6.701879 13.850919 5.658890 31 C 4.596955 4.456756 5.369171 12.610707 5.011119 32 H 2.100517 2.149312 6.753234 10.636538 1.081503 33 H 3.241542 2.153816 6.178139 12.573273 3.146308 34 H 3.381910 5.268425 1.989520 8.227496 4.592029 35 H 5.105439 5.980198 3.324994 10.959184 6.079967 36 H 7.193819 8.977357 3.354934 7.724288 8.470440 37 H 7.515646 9.567133 4.089717 5.644886 8.779606 38 H 8.731200 10.918214 5.843916 3.501704 9.913464 39 H 6.934411 9.178490 4.874642 3.502172 8.000653 40 H 5.325724 7.522558 2.495645 5.657010 6.547625 41 H 3.913826 4.595467 4.983857 10.845152 4.370732 42 H 6.648511 5.735863 8.311114 15.030905 6.497104 43 H 6.313137 5.478337 7.454747 14.746003 6.390786 44 H 3.290793 3.935362 3.922812 10.847353 4.122257 45 H 2.599531 4.220055 2.749295 9.108329 3.812932 46 H 5.617035 7.008376 2.950940 9.599583 6.668174 47 H 6.659075 7.865229 3.442548 10.506047 7.726659 48 H 5.951243 6.805957 4.152657 11.296838 6.813762 11 12 13 14 15 11 C 0.000000 12 C 2.518382 0.000000 13 C 3.404019 1.550381 0.000000 14 C 4.734048 2.538350 1.563262 0.000000 15 C 5.856437 3.902759 2.549032 1.528249 0.000000 16 C 5.419565 2.923113 2.515131 1.500130 2.483829 17 C 7.130950 4.677599 4.788029 3.907565 4.703322 18 C 6.748481 4.323414 4.268359 3.664039 4.341278 19 C 10.748440 8.952631 8.957583 8.912904 9.224315 20 C 7.574730 5.322022 5.293597 4.924156 5.454620 21 C 8.616364 6.415029 6.567663 6.147275 6.737299 22 C 9.559592 7.496938 7.636812 7.343962 7.847885 23 C 9.589311 7.662027 7.659152 7.540768 7.903297 24 C 8.666971 6.776156 6.602167 6.586896 6.847576 25 C 7.619692 5.560139 5.335884 5.223450 5.545368 26 C 3.230867 2.515239 1.519750 2.534919 3.010822 27 C 3.775694 3.586264 2.533278 3.620907 3.668975 28 C 4.353789 4.721942 3.805627 4.770123 4.681384 29 C 4.495714 5.077248 4.348592 5.129355 5.144812 30 C 4.037262 4.383773 3.844162 4.430093 4.698575 31 C 3.378671 3.098986 2.555517 3.131594 3.666581 32 H 3.128377 4.465870 5.145021 6.644651 7.572058 33 H 1.081914 2.840321 3.645038 4.764363 5.881543 34 H 4.589712 2.647157 1.926562 2.488306 3.036772 35 H 4.742784 2.757564 2.164871 1.094084 2.150915 36 H 8.008271 5.616209 5.839345 4.943727 5.714773 37 H 8.839590 6.600112 6.874862 6.320374 7.013398 38 H 10.418593 8.381948 8.611217 8.278913 8.822179 39 H 8.930045 7.213972 6.931234 7.059639 7.193720 40 H 7.021607 5.026161 4.586773 4.590441 4.785677 41 H 4.206343 3.834134 2.731360 3.861955 3.799179 42 H 5.312597 6.123960 5.432042 6.180682 6.113511 43 H 4.594294 5.059374 4.691986 5.107840 5.424990 44 H 2.676433 1.092020 2.189792 2.727288 4.173031 45 H 3.301426 1.092451 2.173600 2.810885 4.204859 46 H 6.126982 4.195164 2.776536 2.165524 1.092577 47 H 6.780909 4.702156 3.504908 2.169966 1.092194 48 H 5.800927 4.235561 2.808225 2.170205 1.093066 16 17 18 19 20 16 C 0.000000 17 C 2.429535 0.000000 18 C 2.226759 1.375367 0.000000 19 C 7.733846 6.605802 5.692806 0.000000 20 C 3.590290 2.532481 1.463543 4.229313 0.000000 21 C 4.723014 3.010375 2.498920 3.714212 1.404344 22 C 5.977566 4.391555 3.769215 2.450830 2.425944 23 C 6.326231 5.207026 4.269090 1.423719 2.805594 24 C 5.537238 4.951771 3.760957 2.450508 2.426234 25 C 4.153486 3.776039 2.485054 3.715160 1.403713 26 C 3.855151 6.213558 5.755830 10.338769 6.780235 27 C 4.880454 7.236944 6.582927 10.617952 7.421862 28 C 6.132789 8.524421 7.934228 11.964475 8.803023 29 C 6.574052 8.959853 8.562199 12.990363 9.579332 30 C 5.857130 8.162435 7.950758 12.772467 9.099064 31 C 4.510166 6.794783 6.589888 11.512869 7.759516 32 H 6.984360 8.341447 7.555870 9.841045 7.820942 33 H 5.587124 7.359289 7.146917 11.535490 8.123742 34 H 2.479661 4.235944 3.231594 7.155399 3.844795 35 H 2.115140 4.248268 4.327070 9.800555 5.695991 36 H 3.488301 1.080461 2.219144 6.602013 2.938461 37 H 4.833706 2.705079 2.726208 4.579967 2.163708 38 H 6.867258 5.048339 4.643250 2.673894 3.409261 39 H 6.178001 5.896231 4.631307 2.673746 3.409653 40 H 3.770667 4.056046 2.686927 4.590067 2.152360 41 H 4.912304 7.163340 6.328843 9.882077 6.983907 42 H 7.639096 10.027248 9.640628 14.017060 10.653195 43 H 6.496563 8.706180 8.639590 13.649352 9.860651 44 H 3.176411 4.814413 4.767471 9.731933 5.920667 45 H 2.600751 3.893074 3.487661 8.008791 4.398328 46 H 2.768616 4.831647 4.180163 8.525324 5.055089 47 H 2.706845 4.546597 4.401888 9.386608 5.560313 48 H 3.437331 5.732961 5.396631 10.201457 6.502500 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789075 2.428061 1.403285 0.000000 25 C 2.415044 2.789346 2.413186 1.384830 0.000000 26 C 8.075654 9.124933 9.076539 7.949047 6.725723 27 C 8.775879 9.696118 9.451487 8.211104 7.110259 28 C 10.157480 11.081650 10.818712 9.560154 8.480807 29 C 10.894240 11.917063 11.782682 10.581947 9.422923 30 C 10.347152 11.466314 11.493024 10.388010 9.143740 31 C 8.985317 10.125025 10.207666 9.151652 7.877737 32 H 8.768774 9.311441 8.990887 8.065547 7.441057 33 H 9.158114 10.194593 10.319447 9.416493 8.287959 34 H 5.203573 6.090455 5.911215 4.758701 3.563788 35 H 6.810116 8.078968 8.404901 7.536729 6.159454 36 H 2.898687 4.227167 5.275312 5.303175 4.311868 37 H 1.085380 2.131266 3.391055 3.874356 3.404068 38 H 2.146034 1.084664 2.159619 3.410380 3.873993 39 H 3.873883 3.410653 2.158431 1.084819 2.147441 40 H 3.397152 3.873858 3.396866 2.142243 1.084537 41 H 8.357545 9.164019 8.786307 7.491503 6.491013 42 H 11.973586 12.987407 12.827265 11.607577 10.468771 43 H 11.059004 12.229749 12.341810 11.285812 10.010234 44 H 6.915922 8.089239 8.404304 7.610717 6.352196 45 H 5.411624 6.482910 6.713068 5.928927 4.737483 46 H 6.400124 7.381096 7.267576 6.119463 4.899332 47 H 6.737552 7.885995 8.053468 7.103883 5.806133 48 H 7.803664 8.900343 8.903419 7.792972 6.518420 26 27 28 29 30 26 C 0.000000 27 C 1.395954 0.000000 28 C 2.408530 1.386507 0.000000 29 C 2.829094 2.431988 1.386587 0.000000 30 C 2.446431 2.789009 2.382203 1.390802 0.000000 31 C 1.395576 2.379891 2.720644 2.394722 1.385392 32 H 5.278645 5.164020 5.802928 6.490624 6.576724 33 H 3.236400 3.957515 4.339574 4.147354 3.449633 34 H 3.190608 3.605891 4.991587 5.875532 5.632455 35 H 2.739008 4.012947 4.964665 5.022860 4.075646 36 H 7.257699 8.306954 9.587746 9.987366 9.140792 37 H 8.386855 9.224440 10.588796 11.210571 10.540838 38 H 10.113333 10.729867 12.116330 12.920675 12.423046 39 H 8.166506 8.245493 9.546124 10.662739 10.609506 40 H 5.883801 6.151606 7.504886 8.500753 8.315532 41 H 2.149364 1.082542 2.147425 3.406381 3.871422 42 H 3.912610 3.407811 2.148997 1.083723 2.163926 43 H 3.413104 3.872388 3.379950 2.163959 1.083935 44 H 2.834241 4.100637 5.058867 5.121511 4.172425 45 H 3.455708 4.440816 5.671122 6.125046 5.453758 46 H 3.357722 3.692274 4.799184 5.524566 5.308647 47 H 4.012227 4.722631 5.650709 5.995004 5.455013 48 H 2.671953 3.167365 3.932852 4.287761 3.932438 31 32 33 34 35 31 C 0.000000 32 H 6.004200 0.000000 33 H 2.923818 4.162237 0.000000 34 H 4.430174 5.225214 5.153967 0.000000 35 H 2.809784 7.077116 4.532624 3.499485 0.000000 36 H 7.776593 9.171879 8.218116 5.276289 5.188356 37 H 9.160419 9.255425 9.287746 5.751772 6.831437 38 H 11.067436 10.151218 11.038453 7.126732 8.952769 39 H 9.446270 8.044787 9.738349 5.017811 8.070843 40 H 7.105112 6.887645 7.692475 2.721397 5.607880 41 H 3.369410 4.941910 4.621113 3.169237 4.499587 42 H 3.388713 7.192565 4.908196 6.929363 6.028641 43 H 2.136613 7.330816 3.802312 6.553439 4.552628 44 H 2.908336 5.168744 2.592708 3.588796 2.497696 45 H 4.138386 4.676774 3.749949 2.460228 3.184870 46 H 4.312719 7.397125 6.328072 2.593782 3.060673 47 H 4.467124 8.584380 6.733568 3.864533 2.512407 48 H 3.138124 7.670782 5.716498 3.690278 2.475557 36 37 38 39 40 36 H 0.000000 37 H 2.232906 0.000000 38 H 4.673040 2.455250 0.000000 39 H 6.326029 4.959143 4.305892 0.000000 40 H 4.797446 4.301029 4.958514 2.472387 0.000000 41 H 8.238464 8.917260 10.220435 7.421066 5.482645 42 H 11.050259 12.293354 13.995608 11.649715 9.528360 43 H 9.630935 11.167699 13.153453 11.561620 9.227763 44 H 5.673382 6.940785 8.911844 8.131856 5.895981 45 H 4.784135 5.589607 7.338903 6.457064 4.360394 46 H 5.857172 6.833626 8.400647 6.352291 4.038428 47 H 5.456604 6.915309 8.804857 7.530782 5.173445 48 H 6.741597 8.084764 9.886846 8.059493 5.687619 41 42 43 44 45 41 H 0.000000 42 H 4.290783 0.000000 43 H 4.954894 2.522261 0.000000 44 H 4.572153 6.125920 4.639289 0.000000 45 H 4.491072 7.181852 6.121754 1.771962 0.000000 46 H 3.506135 6.486941 6.153069 4.706950 4.368411 47 H 4.874233 6.914069 6.051401 4.832573 4.888540 48 H 3.493624 5.189738 4.653806 4.425795 4.771414 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772244 1.770086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396001 0.0703204 0.0646601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3219432192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000530 -0.000268 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3468 2372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2597 2479. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976473 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012922 -0.000042645 0.000009197 2 9 -0.000003175 -0.000003454 0.000001270 3 9 -0.000002746 0.000000023 -0.000000266 4 8 -0.000054219 -0.000051100 0.000085214 5 7 -0.000167122 0.000267902 0.000267092 6 7 0.000041915 -0.000078093 -0.000131093 7 7 0.000003883 -0.000014863 -0.000021456 8 7 0.000012958 0.000029010 0.000005510 9 7 -0.010068645 0.006884935 -0.009579623 10 6 0.000009127 -0.000026025 -0.000035298 11 6 0.000009785 -0.000019299 -0.000032868 12 6 0.000009003 -0.000076971 -0.000155008 13 6 0.000037568 0.000006541 0.000000845 14 6 -0.000020916 -0.000014833 -0.000100312 15 6 -0.000036052 0.000008512 -0.000012128 16 6 0.000037415 0.000004846 0.000012674 17 6 -0.000018300 -0.000000477 -0.000002137 18 6 0.000026820 -0.000008458 0.000003654 19 6 0.009801214 -0.006695448 0.009318014 20 6 -0.000040709 0.000030495 -0.000036990 21 6 0.000030824 -0.000033736 0.000074855 22 6 -0.000192725 0.000080152 0.000066207 23 6 0.000335419 -0.000231928 0.000322468 24 6 0.000043090 0.000031903 -0.000218228 25 6 0.000075824 -0.000033152 0.000024117 26 6 0.000096585 -0.000024811 -0.000000282 27 6 -0.000036695 -0.000059939 -0.000023088 28 6 -0.000000864 0.000000895 -0.000000239 29 6 -0.000000527 0.000002531 0.000001316 30 6 -0.000002940 -0.000001008 0.000000196 31 6 0.000033357 0.000050729 0.000018567 32 1 -0.000002070 0.000004969 0.000004660 33 1 -0.000004566 0.000009212 0.000014229 34 1 0.000011517 0.000018164 0.000006132 35 1 0.000007401 0.000030236 0.000043497 36 1 0.000002229 0.000008451 0.000004816 37 1 0.000005734 -0.000011906 0.000005570 38 1 0.000003555 0.000002761 -0.000007522 39 1 -0.000006861 0.000001351 -0.000000171 40 1 0.000005742 -0.000007101 0.000003840 41 1 0.000002384 0.000005713 0.000001193 42 1 -0.000004066 -0.000002751 -0.000001155 43 1 -0.000000661 0.000001752 0.000001357 44 1 -0.000058867 -0.000087585 0.000045113 45 1 0.000093858 0.000044793 0.000011210 46 1 -0.000007206 -0.000006338 0.000009532 47 1 -0.000005994 0.000005682 -0.000007199 48 1 0.000011640 0.000000364 0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068645 RMS 0.001804636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510573 RMS 0.000962731 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315880 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 0.00001 0.00000 0.00004 0.00004 3.29232 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23554 R3 2.56940 0.00000 0.00000 0.00000 0.00000 2.56941 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84155 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56767 0.00000 0.00000 0.00000 0.00000 2.56768 R8 2.54919 0.00000 0.00000 0.00001 0.00001 2.54920 R9 2.73375 -0.00000 0.00000 -0.00001 -0.00001 2.73375 R10 2.50680 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50115 -0.00000 0.00000 -0.00001 -0.00001 2.50114 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92980 0.00000 0.00000 0.00001 0.00001 2.92981 R19 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87191 -0.00000 0.00000 -0.00000 -0.00000 2.87191 R23 2.88797 -0.00000 0.00000 -0.00000 -0.00000 2.88797 R24 2.83483 0.00000 0.00000 0.00000 0.00000 2.83484 R25 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63726 -0.00000 0.00000 -0.00000 -0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12153 0.00000 0.00000 0.00001 0.00001 2.12153 A5 2.24278 -0.00001 0.00000 -0.00003 -0.00003 2.24275 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14689 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A14 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A15 1.96382 0.00000 0.00000 0.00001 0.00001 1.96383 A16 1.88199 -0.00001 0.00000 -0.00002 -0.00002 1.88197 A17 1.88087 0.00001 0.00000 0.00003 0.00003 1.88089 A18 1.93274 0.00001 0.00000 0.00002 0.00002 1.93276 A19 1.91009 -0.00001 0.00000 -0.00003 -0.00003 1.91006 A20 1.89228 -0.00000 0.00000 -0.00001 -0.00001 1.89227 A21 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86520 -0.00000 0.00000 -0.00001 -0.00001 1.86520 A24 1.90626 -0.00000 0.00000 -0.00002 -0.00002 1.90624 A25 1.92017 0.00001 0.00000 0.00004 0.00004 1.92021 A26 1.93047 -0.00001 0.00000 -0.00002 -0.00002 1.93045 A27 1.93864 0.00000 0.00000 0.00001 0.00001 1.93865 A28 1.92612 0.00001 0.00000 0.00002 0.00002 1.92615 A29 1.88152 -0.00001 0.00000 -0.00002 -0.00002 1.88150 A30 1.92341 -0.00000 0.00000 -0.00001 -0.00001 1.92340 A31 1.90404 0.00000 0.00000 0.00001 0.00001 1.90405 A32 1.88882 -0.00001 0.00000 -0.00002 -0.00002 1.88880 A33 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88834 0.00000 0.00000 0.00000 0.00000 1.88835 A39 1.98743 0.00000 0.00000 0.00001 0.00001 1.98744 A40 2.14116 -0.00001 0.00000 -0.00003 -0.00003 2.14113 A41 2.15459 0.00001 0.00000 0.00002 0.00002 2.15461 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09712 A53 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07477 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 0.00000 -0.00002 -0.00002 2.09754 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08930 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09078 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08066 0.00001 0.00000 0.00002 0.00002 2.08068 A65 2.09183 -0.00001 0.00000 -0.00004 -0.00004 2.09180 A66 2.10468 0.00000 0.00000 0.00001 0.00001 2.10469 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A70 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A78 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A79 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A80 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07880 -0.00000 0.00000 -0.00001 -0.00001 2.07879 A82 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 A83 2.15048 0.00000 0.00000 0.00000 0.00000 2.15048 A84 3.14155 -0.00001 0.00000 -0.00004 -0.00004 3.14151 A85 3.14179 -0.00000 0.00000 -0.00001 -0.00001 3.14178 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 3.13892 -0.00001 0.00000 -0.00003 -0.00003 3.13889 D3 0.00472 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D4 -3.12044 -0.00001 0.00000 -0.00002 -0.00002 -3.12045 D5 1.24662 -0.00002 0.00000 -0.00006 -0.00006 1.24656 D6 -0.85500 -0.00001 0.00000 -0.00005 -0.00005 -0.85505 D7 -2.95527 -0.00001 0.00000 -0.00002 -0.00002 -2.95529 D8 0.00724 0.00001 0.00000 0.00003 0.00003 0.00728 D9 3.06285 -0.00008 0.00000 -0.00025 -0.00025 3.06260 D10 -0.00901 -0.00001 0.00000 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3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D30 1.12835 0.00009 0.00000 0.00030 0.00030 1.12865 D31 -3.04087 0.00009 0.00000 0.00030 0.00030 -3.04057 D32 -0.91885 0.00009 0.00000 0.00028 0.00028 -0.91856 D33 -3.04722 0.00009 0.00000 0.00029 0.00029 -3.04692 D34 -0.93325 0.00009 0.00000 0.00029 0.00029 -0.93296 D35 1.18877 0.00009 0.00000 0.00028 0.00028 1.18904 D36 -0.96213 0.00009 0.00000 0.00028 0.00028 -0.96185 D37 1.15184 0.00009 0.00000 0.00028 0.00028 1.15212 D38 -3.00933 0.00008 0.00000 0.00026 0.00026 -3.00907 D39 -1.00605 -0.00001 0.00000 -0.00004 -0.00004 -1.00609 D40 1.13254 -0.00001 0.00000 -0.00002 -0.00002 1.13252 D41 -3.09117 -0.00001 0.00000 -0.00004 -0.00004 -3.09122 D42 -3.11282 -0.00001 0.00000 -0.00003 -0.00003 -3.11285 D43 -0.97422 -0.00000 0.00000 -0.00002 -0.00002 -0.97424 D44 1.08525 -0.00001 0.00000 -0.00004 -0.00004 1.08521 D45 1.05459 -0.00002 0.00000 -0.00005 -0.00005 1.05454 D46 -3.09000 -0.00001 0.00000 -0.00004 -0.00004 -3.09004 D47 -1.03053 -0.00002 0.00000 -0.00006 -0.00006 -1.03058 D48 -0.00883 0.00004 0.00000 0.00013 0.00013 -0.00870 D49 -3.11786 0.00004 0.00000 0.00014 0.00014 -3.11772 D50 2.06901 0.00005 0.00000 0.00015 0.00015 2.06916 D51 -1.04002 0.00005 0.00000 0.00015 0.00015 -1.03986 D52 -2.10666 0.00004 0.00000 0.00014 0.00014 -2.10652 D53 1.06750 0.00004 0.00000 0.00014 0.00014 1.06764 D54 1.01809 0.00001 0.00000 0.00004 0.00004 1.01813 D55 3.11455 0.00001 0.00000 0.00004 0.00004 3.11459 D56 -1.07494 0.00001 0.00000 0.00004 0.00004 -1.07490 D57 -1.12207 0.00000 0.00000 0.00001 0.00001 -1.12206 D58 0.97439 0.00000 0.00000 0.00001 0.00001 0.97440 D59 3.06808 0.00000 0.00000 0.00001 0.00001 3.06809 D60 3.08971 0.00001 0.00000 0.00003 0.00003 3.08973 D61 -1.09702 0.00001 0.00000 0.00003 0.00003 -1.09699 D62 0.99667 0.00001 0.00000 0.00003 0.00003 0.99670 D63 2.26774 0.00003 0.00000 0.00011 0.00011 2.26784 D64 -0.87660 0.00002 0.00000 0.00007 0.00007 -0.87653 D65 -1.86795 0.00004 0.00000 0.00013 0.00013 -1.86782 D66 1.27091 0.00003 0.00000 0.00009 0.00009 1.27099 D67 0.21275 0.00004 0.00000 0.00012 0.00012 0.21288 D68 -2.93158 0.00003 0.00000 0.00009 0.00009 -2.93149 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D71 3.11508 0.00000 0.00000 0.00002 0.00002 3.11510 D72 -0.01750 0.00000 0.00000 0.00001 0.00001 -0.01748 D73 3.00776 0.00001 0.00000 0.00002 0.00002 3.00778 D74 -0.13463 0.00001 0.00000 0.00002 0.00002 -0.13460 D75 -0.14330 0.00001 0.00000 0.00003 0.00003 -0.14328 D76 2.99750 0.00001 0.00000 0.00003 0.00003 2.99752 D77 3.13637 0.00000 0.00000 0.00001 0.00001 3.13638 D78 -0.01616 0.00000 0.00000 0.00001 0.00001 -0.01614 D79 -0.00444 0.00000 0.00000 0.00001 0.00001 -0.00443 D80 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D81 -3.13783 -0.00000 0.00000 -0.00001 -0.00001 -3.13784 D82 -0.00255 -0.00000 0.00000 -0.00001 -0.00001 -0.00256 D83 0.00299 -0.00000 0.00000 -0.00001 -0.00001 0.00298 D84 3.13827 -0.00000 0.00000 -0.00001 -0.00001 3.13826 D85 0.00288 -0.00000 0.00000 -0.00001 -0.00001 0.00287 D86 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D87 -3.12792 -0.00000 0.00000 -0.00001 -0.00001 -3.12793 D88 0.00856 -0.00000 0.00000 -0.00001 -0.00001 0.00855 D89 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D90 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D91 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D92 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D93 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D94 0.00216 0.00000 0.00000 0.00001 0.00001 0.00216 D95 -0.00162 0.00000 0.00000 0.00001 0.00001 -0.00162 D96 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14112 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11614 0.00000 0.00000 0.00001 0.00001 -3.11613 D102 0.02318 -0.00000 0.00000 -0.00001 -0.00001 0.02318 D103 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D104 3.13392 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D105 -0.00123 -0.00000 0.00000 -0.00001 -0.00001 -0.00124 D106 3.11612 -0.00000 0.00000 -0.00000 -0.00000 3.11612 D107 -3.11136 -0.00000 0.00000 -0.00001 -0.00001 -3.11137 D108 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00244 0.00000 0.00000 0.00001 0.00001 0.00245 D112 -3.13810 0.00000 0.00000 0.00001 0.00001 -3.13808 D113 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13778 D114 0.00051 0.00000 0.00000 0.00001 0.00001 0.00052 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D120 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D121 3.11552 0.00000 0.00000 0.00000 0.00000 3.11553 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02109 0.00000 0.00000 0.00001 0.00001 -0.02109 D124 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031802 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.499037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897879 8.117576 6.743331 2 9 0 -1.893550 10.872149 2.933213 3 9 0 2.410039 9.414627 -0.036394 4 8 0 1.157624 8.360311 4.467525 5 7 0 1.097907 11.263207 4.974511 6 7 0 2.326199 11.017912 5.501147 7 7 0 2.370230 12.870774 4.179520 8 7 0 -0.470472 7.313721 6.520678 9 7 0 3.579678 4.002072 12.049788 10 6 0 3.041583 12.012373 4.992236 11 6 0 1.149245 12.360047 4.190898 12 6 0 -0.010476 10.357610 5.184599 13 6 0 0.017102 9.149882 4.212830 14 6 0 -1.284139 8.305064 4.404827 15 6 0 -1.282253 7.078139 3.493679 16 6 0 -1.427490 7.885802 5.838027 17 6 0 -2.151352 7.396391 8.104993 18 6 0 -0.857545 7.031726 7.813865 19 6 0 2.833212 4.512280 11.339344 20 6 0 0.086554 6.388361 8.728475 21 6 0 -0.213350 6.230216 10.091380 22 6 0 0.680266 5.615815 10.950145 23 6 0 1.909289 5.143489 10.460211 24 6 0 2.222188 5.298868 9.100828 25 6 0 1.318528 5.914106 8.250959 26 6 0 0.130602 9.638793 2.778356 27 6 0 1.231435 9.290054 1.993988 28 6 0 1.335479 9.768792 0.696919 29 6 0 0.379524 10.596468 0.127949 30 6 0 -0.720049 10.955546 0.900173 31 6 0 -0.821751 10.476417 2.196089 32 1 0 4.091396 12.123036 5.227383 33 1 0 0.280293 12.745369 3.674192 34 1 0 0.997022 7.913361 5.318462 35 1 0 -2.136641 8.940687 4.147438 36 1 0 -2.701226 7.268066 9.026174 37 1 0 -1.152681 6.600581 10.489524 38 1 0 0.438847 5.501015 12.001336 39 1 0 3.170620 4.934291 8.720876 40 1 0 1.558230 6.028653 7.199470 41 1 0 2.000897 8.648165 2.403626 42 1 0 0.496368 10.950909 -0.889487 43 1 0 -1.495999 11.605255 0.511979 44 1 0 -0.934641 10.927382 5.067198 45 1 0 0.044249 9.996996 6.214363 46 1 0 -0.408508 6.454843 3.698121 47 1 0 -2.180862 6.477949 3.652303 48 1 0 -1.253102 7.377865 2.442916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807634 0.000000 3 F 8.707525 5.428058 0.000000 4 O 4.656749 4.239470 4.792224 0.000000 5 N 5.384238 3.642614 5.499828 2.947441 0.000000 6 N 6.102946 4.941843 5.765580 3.081685 1.358756 7 N 7.544467 4.871099 5.451648 4.679491 2.198883 8 N 2.566722 5.249521 7.463668 2.821610 4.522045 9 N 9.330306 12.659625 13.294344 9.074762 10.437568 10 C 7.315256 5.467652 5.695107 4.142726 2.083132 11 C 6.394738 3.613061 5.304253 4.009299 1.348978 12 C 3.972969 2.979842 5.831542 2.422366 1.446637 13 C 3.995772 2.873014 4.883866 1.410349 2.492878 14 C 2.847439 3.021085 5.882391 2.443192 3.840481 15 C 3.775038 3.883596 5.617260 2.923242 5.037145 16 C 1.742222 4.192067 7.181417 2.964160 4.304667 17 C 1.712172 6.236558 9.547866 5.010951 5.942211 18 C 2.547170 6.296262 8.830735 4.126019 5.458128 19 C 8.183330 11.552196 12.394332 8.052131 9.439142 20 C 3.979676 7.590140 9.559278 4.815752 6.235319 21 C 4.688097 8.695399 10.935924 6.168032 7.296077 22 C 6.062938 9.925964 11.752749 7.055812 8.232598 23 C 6.765298 10.194843 11.343372 6.842896 8.258462 24 C 6.302221 9.275788 10.023153 5.654488 7.339200 25 C 4.990622 7.948462 9.062299 4.508235 6.276677 26 C 5.216016 2.375361 3.628898 2.354269 2.897843 27 C 6.401734 3.626389 2.350973 2.643531 3.576965 28 C 7.563526 4.079832 1.348281 4.029010 4.537345 29 C 7.787782 3.621101 2.355153 4.943456 4.944672 30 C 6.851242 2.348896 3.612346 4.794466 4.472119 31 C 5.527372 1.359672 4.068887 3.681746 3.467529 32 H 8.197058 6.530506 6.153843 4.831408 3.124776 33 H 6.398192 2.963714 5.422002 4.541786 2.134508 34 H 4.152374 4.774856 5.738022 0.974500 3.368969 35 H 2.827659 2.294336 6.196884 3.360279 4.066995 36 H 2.443709 7.125021 10.623694 6.071655 6.841823 37 H 4.402381 8.711660 11.463280 6.685703 7.564430 38 H 6.754757 10.794443 12.810500 8.090149 9.111174 39 H 7.132368 9.716019 9.866188 5.820718 7.641111 40 H 4.942527 7.319508 8.034185 3.613951 5.706392 41 H 6.566016 4.515892 2.590088 2.248033 3.776677 42 H 8.820918 4.508985 2.598089 5.987156 5.903037 43 H 7.277288 2.560833 4.511840 5.763482 5.172962 44 H 3.815591 2.340182 6.286650 3.365566 2.062188 45 H 3.531026 3.909847 6.708806 2.640035 2.061727 46 H 4.270240 4.722608 5.536346 2.583710 5.197963 47 H 3.571687 4.461909 6.580800 3.918337 5.949559 48 H 4.663264 3.586166 4.869700 3.297855 5.199241 6 7 8 9 10 6 N 0.000000 7 N 2.276343 0.000000 8 N 4.752036 6.665692 0.000000 9 N 9.678735 11.918799 7.611951 0.000000 10 C 1.326543 1.359440 6.062012 10.689411 0.000000 11 C 2.214340 1.323547 5.789367 11.727101 2.084218 12 C 2.448725 3.604711 3.355885 10.020623 3.477112 13 C 3.237472 4.402654 2.989210 10.030444 4.236604 14 C 4.647150 5.852426 2.474195 10.030847 5.727220 15 C 5.707247 6.882270 3.142803 10.310556 6.729628 16 C 4.900386 6.482536 1.307353 8.873616 6.141381 17 C 6.320118 8.113132 2.311330 7.741287 7.613351 18 C 5.601301 7.597466 1.379014 6.841842 6.926156 19 C 8.755846 11.015528 6.479347 1.149894 9.827542 20 C 6.071605 8.241957 2.457831 5.378421 7.370290 21 C 7.102223 9.258617 3.740322 4.815294 8.368345 22 C 7.847504 10.066369 4.881317 3.495708 9.054747 23 C 7.699024 9.968475 5.088525 2.572895 8.852254 24 C 6.758402 9.031886 4.238777 3.495829 7.913475 25 C 5.884361 8.128833 2.855401 4.816615 7.125802 26 C 3.759815 4.174314 4.446597 11.385438 4.359926 27 C 4.060070 4.346833 5.224300 11.601556 4.435893 28 C 5.061860 4.777186 6.573051 12.929776 5.137527 29 C 5.730481 5.054761 7.236429 13.994902 5.722991 30 C 5.518377 4.896125 6.701885 13.825786 5.657891 31 C 4.596327 4.455972 5.369182 12.585114 5.010284 32 H 2.100516 2.149312 6.753722 10.618715 1.081503 33 H 3.241544 2.153815 6.178102 12.549175 3.146307 34 H 3.382059 5.268666 1.989580 8.202380 4.592227 35 H 5.105324 5.979841 3.324967 10.932216 6.079715 36 H 7.194592 8.977754 3.354975 7.697968 8.471184 37 H 7.516603 9.567779 4.089709 5.619777 8.780633 38 H 8.732165 10.918993 5.843832 3.480518 9.914610 39 H 6.934706 9.178906 4.874434 3.481094 8.001165 40 H 5.326048 7.522903 2.495554 5.631950 6.548063 41 H 3.913587 4.595719 4.983826 10.822531 4.370563 42 H 6.647779 5.735161 8.311104 15.007263 6.496113 43 H 6.312367 5.477237 7.454760 14.720460 6.389687 44 H 3.290833 3.935342 3.922576 10.821070 4.122278 45 H 2.599662 4.220116 2.749315 9.082431 3.813050 46 H 5.617038 7.008373 2.950989 9.574552 6.668132 47 H 6.659061 7.865024 3.442604 10.480055 7.726525 48 H 5.950977 6.805614 4.152682 11.271368 6.813370 11 12 13 14 15 11 C 0.000000 12 C 2.518363 0.000000 13 C 3.404025 1.550387 0.000000 14 C 4.733921 2.538347 1.563268 0.000000 15 C 5.856351 3.902763 2.549044 1.528248 0.000000 16 C 5.419545 2.923137 2.515155 1.500131 2.483824 17 C 7.131056 4.677698 4.788095 3.907553 4.703279 18 C 6.748637 4.323432 4.268377 3.664002 4.341260 19 C 10.748184 8.951833 8.956842 8.912088 9.223618 20 C 7.574955 5.321973 5.293568 4.924072 5.454587 21 C 8.616680 6.415063 6.567716 6.147233 6.737298 22 C 9.559918 7.496883 7.636807 7.343850 7.847850 23 C 9.589612 7.661895 7.659068 7.540638 7.903252 24 C 8.667115 6.775877 6.601912 6.586651 6.847411 25 C 7.619902 5.559994 5.335770 5.223341 5.545336 26 C 3.230809 2.515275 1.519748 2.534903 3.010780 27 C 3.775980 3.586366 2.533282 3.620837 3.668824 28 C 4.353983 4.722031 3.805627 4.770060 4.681239 29 C 4.495579 5.077289 4.348588 5.129327 5.144734 30 C 4.036800 4.383758 3.844153 4.430108 4.698578 31 C 3.378187 3.098948 2.555507 3.131629 3.666619 32 H 3.128375 4.465861 5.144787 6.644538 7.571844 33 H 1.081913 2.840295 3.645124 4.764198 5.881466 34 H 4.589945 2.647135 1.926565 2.488344 3.036861 35 H 4.742463 2.757526 2.164866 1.094087 2.150923 36 H 8.008389 5.616325 5.839419 4.943718 5.714723 37 H 8.839854 6.600161 6.874898 6.320292 7.013324 38 H 10.418922 8.381903 8.611209 8.278788 8.822116 39 H 8.930202 7.213668 6.930971 7.059410 7.193591 40 H 7.021776 5.025974 4.586629 4.590332 4.785672 41 H 4.206866 3.834272 2.731371 3.861863 3.798983 42 H 5.312459 6.124003 5.432038 6.180652 6.113426 43 H 4.593634 5.059326 4.691976 5.107878 5.425035 44 H 2.676380 1.092018 2.189809 2.727166 4.172945 45 H 3.301430 1.092452 2.173585 2.810991 4.204933 46 H 6.127059 4.195191 2.776563 2.165521 1.092577 47 H 6.780765 4.702156 3.504920 2.169967 1.092193 48 H 5.800763 4.235543 2.808213 2.170198 1.093064 16 17 18 19 20 16 C 0.000000 17 C 2.429534 0.000000 18 C 2.226706 1.375381 0.000000 19 C 7.732963 6.604922 5.691950 0.000000 20 C 3.590174 2.532406 1.463473 4.228527 0.000000 21 C 4.722935 3.010241 2.498896 3.713524 1.404444 22 C 5.977393 4.391287 3.769074 2.450396 2.425931 23 C 6.326054 5.206863 4.268953 1.423001 2.805527 24 C 5.536989 4.951681 3.760828 2.450106 2.426226 25 C 4.153365 3.776048 2.485039 3.714499 1.403815 26 C 3.855154 6.213593 5.755831 10.338072 6.780204 27 C 4.880414 7.236960 6.582921 10.617367 7.421852 28 C 6.132751 8.524425 7.934217 11.963917 8.803011 29 C 6.574040 8.959858 8.562186 12.989738 9.579303 30 C 5.857150 8.162453 7.950749 12.771751 9.099016 31 C 4.510202 6.794818 6.589885 11.512115 7.759464 32 H 6.984636 8.342285 7.556676 9.841885 7.821950 33 H 5.586958 7.359108 7.146838 11.534977 8.123722 34 H 2.479711 4.236068 3.231677 7.154715 3.844836 35 H 2.115128 4.248212 4.326997 9.799680 5.695863 36 H 3.488307 1.080464 2.219168 6.601144 2.938405 37 H 4.833606 2.704931 2.726196 4.579359 2.163801 38 H 6.867081 5.048076 4.643126 2.673727 3.409269 39 H 6.177771 5.896155 4.631200 2.673633 3.409669 40 H 3.770551 4.056067 2.686932 4.589500 2.152458 41 H 4.912244 7.163358 6.328843 9.881566 6.983920 42 H 7.639080 10.027247 9.640612 14.016457 10.653167 43 H 6.496600 8.706198 8.639580 13.648597 9.860592 44 H 3.176207 4.814196 4.767207 9.730881 5.920346 45 H 2.600920 3.893365 3.487760 8.007861 4.398271 46 H 2.768603 4.831618 4.180164 8.524704 5.055093 47 H 2.706845 4.546521 4.401867 9.385914 5.560281 48 H 3.437323 5.732915 5.396607 10.200783 6.502465 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413008 1.404857 0.000000 24 C 2.789346 2.428569 1.403556 0.000000 25 C 2.415310 2.789616 2.413223 1.384701 0.000000 26 C 8.075705 9.124945 9.076474 7.948795 6.725611 27 C 8.775977 9.696214 9.451478 8.210867 7.110155 28 C 10.157573 11.081749 10.818713 9.559925 8.480708 29 C 10.894293 11.917100 11.782648 10.581708 9.422820 30 C 10.347163 11.466279 11.492944 10.387758 9.143630 31 C 8.985321 10.124969 10.207567 9.151394 7.877622 32 H 8.770099 9.312880 8.992116 8.066399 7.441883 33 H 9.158122 10.194607 10.319509 9.416461 8.287997 34 H 5.203722 6.090558 5.911176 4.758455 3.563695 35 H 6.810003 8.078772 8.404723 7.536466 6.159324 36 H 2.898503 4.226829 5.275143 5.303142 4.311911 37 H 1.085371 2.131109 3.391111 3.874619 3.404305 38 H 2.145933 1.084650 2.159882 3.410882 3.874250 39 H 3.874140 3.411155 2.158705 1.084806 2.147349 40 H 3.397391 3.874121 3.396938 2.142099 1.084531 41 H 8.357687 9.164180 8.786337 7.491281 6.490918 42 H 11.973640 12.987452 12.827241 11.607343 10.468671 43 H 11.058985 12.229670 12.341707 11.285556 10.010123 44 H 6.915636 8.088865 8.403924 7.610251 6.351853 45 H 5.411677 6.482815 6.712833 5.928533 4.737246 46 H 6.400180 7.381141 7.267578 6.119320 4.899324 47 H 6.737521 7.885926 8.053430 7.103767 5.806142 48 H 7.803665 8.900319 8.903380 7.792796 6.518377 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408528 1.386507 0.000000 29 C 2.829092 2.431989 1.386587 0.000000 30 C 2.446430 2.789012 2.382203 1.390801 0.000000 31 C 1.395574 2.379890 2.720640 2.394719 1.385390 32 H 5.277981 5.163333 5.801951 6.489424 6.575544 33 H 3.236626 3.958151 4.340228 4.147706 3.449541 34 H 3.190602 3.605879 4.991577 5.875525 5.632451 35 H 2.739002 4.012897 4.964620 5.022847 4.075674 36 H 7.257742 8.306979 9.587758 9.987376 9.140813 37 H 8.386875 9.224501 10.588844 11.210576 10.540805 38 H 10.113337 10.729960 12.116423 12.920700 12.422994 39 H 8.166247 8.245249 9.545890 10.662498 10.609252 40 H 5.883663 6.151470 7.504761 8.500629 8.315407 41 H 2.149365 1.082542 2.147425 3.406382 3.871424 42 H 3.912608 3.407813 2.148998 1.083723 2.163925 43 H 3.413103 3.872390 3.379951 2.163959 1.083935 44 H 2.834432 4.100897 5.059161 5.121789 4.172642 45 H 3.455707 4.440805 5.671114 6.125048 5.453768 46 H 3.357699 3.692141 4.799058 5.524507 5.308663 47 H 4.012180 4.722469 5.650539 5.994901 5.455004 48 H 2.671882 3.167164 3.932657 4.287650 3.932430 31 32 33 34 35 31 C 0.000000 32 H 6.003258 0.000000 33 H 2.923600 4.162236 0.000000 34 H 4.430170 5.225401 5.154186 0.000000 35 H 2.809834 7.076868 4.532233 3.499506 0.000000 36 H 7.776632 9.172854 8.217908 5.276416 5.188302 37 H 9.160387 9.256781 9.287659 5.751913 6.831276 38 H 11.067367 10.152769 11.038439 7.126835 8.952552 39 H 9.446006 8.045519 9.738375 5.017549 8.070599 40 H 7.104980 6.888219 7.692529 2.721263 5.607755 41 H 3.369409 4.941510 4.621893 3.169223 4.499519 42 H 3.388710 7.191259 4.908558 6.929357 6.028627 43 H 2.136613 7.329538 3.801930 6.553436 4.552682 44 H 2.908502 5.168781 2.592607 3.588702 2.497542 45 H 4.138397 4.676919 3.749899 2.460071 3.185004 46 H 4.312763 7.397039 6.328170 2.593895 3.060678 47 H 4.467156 8.584236 6.733374 3.864640 2.512408 48 H 3.138154 7.670304 5.716419 3.690337 2.475571 36 37 38 39 40 36 H 0.000000 37 H 2.232694 0.000000 38 H 4.672699 2.455112 0.000000 39 H 6.326001 4.959392 4.306412 0.000000 40 H 4.797494 4.301232 4.958763 2.472267 0.000000 41 H 8.238493 8.917366 10.220597 7.420833 5.482511 42 H 11.050261 12.293356 13.995641 11.649480 9.528241 43 H 9.630955 11.167634 13.153354 11.561362 9.227641 44 H 5.673174 6.940488 8.911464 8.131400 5.895637 45 H 4.784451 5.589748 7.338842 6.456608 4.360083 46 H 5.857135 6.833607 8.400665 6.352188 4.038458 47 H 5.456515 6.915186 8.804751 7.530715 5.173497 48 H 6.741543 8.084687 9.886792 8.059352 5.687598 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954896 2.522262 0.000000 44 H 4.572399 6.126209 4.639468 0.000000 45 H 4.491050 7.181855 6.121769 1.771957 0.000000 46 H 3.505939 6.486875 6.153120 4.706888 4.368444 47 H 4.874027 6.913955 6.051441 4.832437 4.888657 48 H 3.493382 5.189624 4.653853 4.425760 4.771455 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772244 1.770086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397642 0.0703687 0.0647116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2093848830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000500 0.000186 -0.000263 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 2408. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901907 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013964 -0.000010662 -0.000068358 2 9 -0.000003760 -0.000001039 -0.000000155 3 9 -0.000000155 -0.000000806 -0.000002559 4 8 -0.000046640 -0.000045095 0.000073420 5 7 -0.000164172 0.000266029 0.000260414 6 7 0.000039370 -0.000076189 -0.000130899 7 7 0.000007903 -0.000012988 -0.000021128 8 7 0.000001347 0.000036019 0.000029705 9 7 0.030600666 -0.020913662 0.029100419 10 6 0.000009586 -0.000023164 -0.000035636 11 6 0.000009226 -0.000022723 -0.000031320 12 6 0.000007260 -0.000079833 -0.000150672 13 6 0.000027337 -0.000002400 0.000000459 14 6 -0.000019585 -0.000017804 -0.000094947 15 6 -0.000033518 0.000017096 -0.000015482 16 6 -0.000031782 0.000039343 -0.000011256 17 6 0.000049223 -0.000029282 -0.000001446 18 6 -0.000074702 0.000027989 -0.000008410 19 6 -0.029763794 0.020348916 -0.028311146 20 6 0.000134610 -0.000080037 0.000115432 21 6 -0.000089605 0.000095036 -0.000229072 22 6 0.000597297 -0.000235660 -0.000199401 23 6 -0.001014827 0.000695859 -0.000983631 24 6 -0.000120543 -0.000087745 0.000662741 25 6 -0.000218027 0.000121759 -0.000069449 26 6 0.000100853 -0.000021014 0.000004416 27 6 -0.000036926 -0.000057248 -0.000024413 28 6 -0.000003927 0.000001649 0.000000791 29 6 0.000000845 0.000001917 0.000000315 30 6 -0.000004168 -0.000000586 0.000000497 31 6 0.000032891 0.000048171 0.000017636 32 1 -0.000001703 0.000005081 0.000004370 33 1 -0.000004852 0.000010092 0.000015929 34 1 -0.000001106 0.000009594 0.000020205 35 1 0.000007754 0.000029960 0.000039516 36 1 0.000009079 0.000005334 0.000000877 37 1 -0.000022492 0.000008116 -0.000018983 38 1 0.000001423 -0.000003976 0.000024138 39 1 0.000022669 -0.000010224 -0.000005445 40 1 -0.000019271 0.000008684 -0.000015302 41 1 0.000002306 0.000005492 0.000002373 42 1 -0.000003889 -0.000002583 -0.000001323 43 1 -0.000000770 0.000001928 0.000001068 44 1 -0.000059014 -0.000088054 0.000044461 45 1 0.000092567 0.000042597 0.000010134 46 1 -0.000006466 -0.000006947 0.000009525 47 1 -0.000006814 0.000006009 -0.000005595 48 1 0.000012263 -0.000002950 -0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.030600666 RMS 0.005481018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122437 RMS 0.002924065 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314967 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 -0.00004 0.00000 -0.00004 -0.00004 3.29228 R2 3.23554 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56941 0.00000 0.00000 0.00000 0.00000 2.56941 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R9 2.73375 0.00000 0.00000 0.00000 0.00000 2.73375 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50114 0.00000 0.00000 0.00000 0.00000 2.50114 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92981 0.00000 0.00000 0.00000 0.00000 2.92981 R19 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87191 0.00000 0.00000 0.00000 0.00000 2.87191 R23 2.88797 -0.00000 0.00000 -0.00000 -0.00000 2.88797 R24 2.83484 0.00000 0.00000 0.00000 0.00000 2.83484 R25 2.06752 0.00000 0.00000 0.00000 0.00000 2.06753 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85583 -0.00001 0.00000 -0.00001 -0.00001 1.85581 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12153 0.00000 0.00000 0.00000 0.00000 2.12154 A5 2.24275 -0.00001 0.00000 -0.00001 -0.00001 2.24274 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14689 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A14 2.21353 0.00000 0.00000 0.00000 0.00000 2.21353 A15 1.96383 0.00001 0.00000 0.00001 0.00001 1.96384 A16 1.88197 -0.00001 0.00000 -0.00001 -0.00001 1.88196 A17 1.88089 0.00001 0.00000 0.00001 0.00001 1.88090 A18 1.93276 0.00000 0.00000 0.00000 0.00000 1.93277 A19 1.91006 -0.00001 0.00000 -0.00001 -0.00001 1.91005 A20 1.89227 -0.00000 0.00000 -0.00000 -0.00000 1.89227 A21 1.91484 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86520 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A24 1.90624 -0.00001 0.00000 -0.00001 -0.00001 1.90623 A25 1.92021 0.00001 0.00000 0.00001 0.00001 1.92022 A26 1.93045 0.00000 0.00000 0.00000 0.00000 1.93045 A27 1.93865 0.00001 0.00000 0.00001 0.00001 1.93866 A28 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92613 A29 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A30 1.92340 0.00001 0.00000 0.00001 0.00001 1.92341 A31 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90404 A32 1.88880 0.00000 0.00000 0.00000 0.00000 1.88880 A33 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98744 -0.00001 0.00000 -0.00002 -0.00002 1.98743 A40 2.14113 0.00002 0.00000 0.00002 0.00002 2.14115 A41 2.15461 -0.00001 0.00000 -0.00001 -0.00001 2.15461 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09712 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07477 0.00004 0.00000 0.00004 0.00004 2.07482 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09755 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09078 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A65 2.09180 0.00003 0.00000 0.00004 0.00004 2.09183 A66 2.10469 -0.00000 0.00000 -0.00000 -0.00000 2.10468 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07879 0.00000 0.00000 0.00000 0.00000 2.07879 A82 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15048 0.00000 0.00000 0.00000 0.00000 2.15048 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13889 -0.00001 0.00000 -0.00001 -0.00001 3.13887 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12045 -0.00000 0.00000 -0.00000 -0.00000 -3.12046 D5 1.24656 -0.00002 0.00000 -0.00002 -0.00002 1.24654 D6 -0.85505 -0.00001 0.00000 -0.00001 -0.00001 -0.85505 D7 -2.95529 -0.00001 0.00000 -0.00001 -0.00001 -2.95530 D8 0.00728 0.00001 0.00000 0.00001 0.00001 0.00729 D9 3.06260 -0.00007 0.00000 -0.00008 -0.00008 3.06252 D10 -0.00905 -0.00001 0.00000 -0.00001 -0.00001 -0.00906 D11 -3.13298 -0.00002 0.00000 -0.00002 -0.00002 -3.13300 D12 -3.05669 0.00008 0.00000 0.00008 0.00008 -3.05660 D13 0.10256 0.00007 0.00000 0.00008 0.00008 0.10264 D14 -1.42521 0.00011 0.00000 0.00012 0.00012 -1.42509 D15 2.72146 0.00011 0.00000 0.00011 0.00011 2.72157 D16 0.68212 0.00011 0.00000 0.00011 0.00011 0.68224 D17 1.61257 0.00001 0.00000 0.00001 0.00001 1.61258 D18 -0.52395 0.00000 0.00000 0.00000 0.00000 -0.52394 D19 -2.56329 0.00001 0.00000 0.00001 0.00001 -2.56328 D20 -0.00350 -0.00001 0.00000 -0.00001 -0.00001 -0.00351 D21 3.12898 -0.00001 0.00000 -0.00001 -0.00001 3.12897 D22 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D23 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D24 0.00631 0.00001 0.00000 0.00001 0.00001 0.00631 D25 3.12928 0.00002 0.00000 0.00002 0.00002 3.12930 D26 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D27 3.13969 0.00001 0.00000 0.00001 0.00001 3.13970 D28 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D29 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D30 1.12865 0.00010 0.00000 0.00010 0.00010 1.12876 D31 -3.04057 0.00009 0.00000 0.00009 0.00009 -3.04048 D32 -0.91856 0.00009 0.00000 0.00010 0.00010 -0.91847 D33 -3.04692 0.00010 0.00000 0.00010 0.00010 -3.04682 D34 -0.93296 0.00008 0.00000 0.00009 0.00009 -0.93287 D35 1.18904 0.00009 0.00000 0.00010 0.00010 1.18914 D36 -0.96185 0.00009 0.00000 0.00009 0.00009 -0.96175 D37 1.15212 0.00008 0.00000 0.00008 0.00008 1.15220 D38 -3.00907 0.00008 0.00000 0.00009 0.00009 -3.00898 D39 -1.00609 -0.00002 0.00000 -0.00002 -0.00002 -1.00610 D40 1.13252 -0.00001 0.00000 -0.00001 -0.00001 1.13251 D41 -3.09122 -0.00002 0.00000 -0.00002 -0.00002 -3.09123 D42 -3.11285 -0.00001 0.00000 -0.00001 -0.00001 -3.11286 D43 -0.97424 -0.00000 0.00000 -0.00000 -0.00000 -0.97424 D44 1.08521 -0.00001 0.00000 -0.00001 -0.00001 1.08520 D45 1.05454 -0.00002 0.00000 -0.00002 -0.00002 1.05452 D46 -3.09004 -0.00001 0.00000 -0.00001 -0.00001 -3.09005 D47 -1.03058 -0.00002 0.00000 -0.00002 -0.00002 -1.03061 D48 -0.00870 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0.21288 0.00004 0.00000 0.00004 0.00004 0.21292 D68 -2.93149 0.00003 0.00000 0.00003 0.00003 -2.93146 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D71 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D72 -0.01748 0.00000 0.00000 0.00000 0.00000 -0.01748 D73 3.00778 0.00001 0.00000 0.00001 0.00001 3.00779 D74 -0.13460 0.00000 0.00000 0.00000 0.00000 -0.13460 D75 -0.14328 0.00001 0.00000 0.00001 0.00001 -0.14327 D76 2.99752 0.00000 0.00000 0.00000 0.00000 2.99753 D77 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D78 -0.01614 0.00000 0.00000 0.00000 0.00000 -0.01614 D79 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D80 3.12623 0.00000 0.00000 0.00001 0.00001 3.12624 D81 -3.13784 0.00000 0.00000 0.00000 0.00000 -3.13784 D82 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D83 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D84 3.13826 -0.00000 0.00000 -0.00000 -0.00000 3.13826 D85 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D86 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D87 -3.12793 -0.00000 0.00000 -0.00000 -0.00000 -3.12793 D88 0.00855 -0.00000 0.00000 -0.00000 -0.00000 0.00855 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D91 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D92 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D102 0.02318 -0.00000 0.00000 -0.00000 -0.00000 0.02317 D103 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00539 D104 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D105 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D106 3.11612 -0.00000 0.00000 -0.00000 -0.00000 3.11612 D107 -3.11137 -0.00000 0.00000 -0.00000 -0.00000 -3.11137 D108 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D112 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D113 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13778 D114 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D120 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D121 3.11553 0.00000 0.00000 0.00000 0.00000 3.11553 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02109 0.00000 0.00000 0.00000 0.00000 -0.02109 D124 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031584 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.630400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898465 8.118054 6.742693 2 9 0 -1.893501 10.872664 2.932625 3 9 0 2.410208 9.414556 -0.036525 4 8 0 1.157231 8.360490 4.467287 5 7 0 1.097620 11.263473 4.974182 6 7 0 2.325923 11.018097 5.500755 7 7 0 2.370003 12.870978 4.179154 8 7 0 -0.471092 7.314080 6.520273 9 7 0 3.596392 3.990074 12.066398 10 6 0 3.041342 12.012526 4.991828 11 6 0 1.148989 12.360317 4.190577 12 6 0 -0.010786 10.357889 5.184224 13 6 0 0.016806 9.150158 4.212460 14 6 0 -1.284519 8.305453 4.404325 15 6 0 -1.282656 7.078527 3.493177 16 6 0 -1.428032 7.886215 5.837518 17 6 0 -2.152056 7.396812 8.104436 18 6 0 -0.858252 7.032083 7.813440 19 6 0 2.832774 4.512075 11.339619 20 6 0 0.085808 6.388644 8.728151 21 6 0 -0.214085 6.230461 10.090951 22 6 0 0.679624 5.615940 10.949753 23 6 0 1.908442 5.143652 10.460018 24 6 0 2.221320 5.299032 9.100911 25 6 0 1.317725 5.914356 8.250824 26 6 0 0.130510 9.639044 2.777992 27 6 0 1.231377 9.290156 1.993738 28 6 0 1.335616 9.768867 0.696675 29 6 0 0.379828 10.596661 0.127598 30 6 0 -0.719778 10.955889 0.899706 31 6 0 -0.821676 10.476785 2.195617 32 1 0 4.091170 12.123129 5.226935 33 1 0 0.280040 12.745686 3.673902 34 1 0 0.996487 7.913569 5.318221 35 1 0 -2.136944 8.941149 4.146856 36 1 0 -2.702010 7.268515 9.025570 37 1 0 -1.153423 6.600836 10.489093 38 1 0 0.438166 5.501115 12.000947 39 1 0 3.169781 4.934412 8.721034 40 1 0 1.557545 6.028883 7.199354 41 1 0 2.000716 8.648174 2.403462 42 1 0 0.496822 10.951075 -0.889830 43 1 0 -1.495605 11.605695 0.511425 44 1 0 -0.934933 10.927683 5.066788 45 1 0 0.043885 9.997264 6.213987 46 1 0 -0.408987 6.455152 3.697708 47 1 0 -2.181335 6.478420 3.651715 48 1 0 -1.253373 7.378245 2.442413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807749 0.000000 3 F 8.707509 5.428060 0.000000 4 O 4.656706 4.239478 4.792215 0.000000 5 N 5.384234 3.642457 5.499870 2.947509 0.000000 6 N 6.103023 4.941658 5.765407 3.081684 1.358756 7 N 7.544453 4.870786 5.451644 4.679566 2.198886 8 N 2.566707 5.249570 7.463610 2.821553 4.522053 9 N 9.357629 12.686008 13.315885 9.099260 10.461631 10 C 7.315309 5.467383 5.694920 4.142751 2.083134 11 C 6.394683 3.612797 5.304392 4.009396 1.348979 12 C 3.972955 2.979817 5.831579 2.422368 1.446639 13 C 3.995763 2.873026 4.883866 1.410348 2.492885 14 C 2.847438 3.021148 5.882369 2.443182 3.840470 15 C 3.775024 3.883661 5.617212 2.923246 5.037148 16 C 1.742201 4.192129 7.181385 2.964127 4.304664 17 C 1.712209 6.236668 9.547816 5.010879 5.942218 18 C 2.547214 6.296361 8.830683 4.125964 5.458157 19 C 8.184248 11.553022 12.394738 8.052744 9.439858 20 C 3.979797 7.590272 9.559211 4.815712 6.235383 21 C 4.688255 8.695523 10.935774 6.167911 7.296102 22 C 6.063221 9.926151 11.752562 7.055710 8.232667 23 C 6.765495 10.194999 11.343271 6.842894 8.258574 24 C 6.302402 9.276038 10.023270 5.654669 7.339424 25 C 4.990692 7.948587 9.062288 4.508268 6.276773 26 C 5.216028 2.375363 3.628901 2.354268 2.897814 27 C 6.401718 3.626390 2.350975 2.643525 3.576999 28 C 7.563528 4.079833 1.348282 4.029003 4.537351 29 C 7.787822 3.621102 2.355154 4.943452 4.944618 30 C 6.851312 2.348896 3.612347 4.794465 4.472013 31 C 5.527438 1.359673 4.068889 3.681747 3.467420 32 H 8.197143 6.530223 6.153537 4.831410 3.124778 33 H 6.398074 2.963442 5.422298 4.541902 2.134507 34 H 4.152298 4.774866 5.738020 0.974508 3.369043 35 H 2.827679 2.294422 6.196884 3.360272 4.066948 36 H 2.443735 7.125136 10.623645 6.071581 6.841829 37 H 4.402571 8.711856 11.463207 6.685630 7.564497 38 H 6.755051 10.794660 12.810336 8.090063 9.111261 39 H 7.132533 9.716242 9.866280 5.820888 7.641320 40 H 4.942590 7.319625 8.034162 3.613977 5.706475 41 H 6.565967 4.515893 2.590089 2.248022 3.776768 42 H 8.820963 4.508986 2.598089 5.987150 5.902981 43 H 7.277386 2.560832 4.511841 5.763483 5.172826 44 H 3.815511 2.340199 6.286758 3.365566 2.062184 45 H 3.531060 3.909875 6.708795 2.639987 2.061736 46 H 4.270208 4.722663 5.536282 2.583718 5.198000 47 H 3.571669 4.461986 6.580750 3.918337 5.949554 48 H 4.663266 3.586229 4.869653 3.297867 5.199233 6 7 8 9 10 6 N 0.000000 7 N 2.276343 0.000000 8 N 4.752100 6.665716 0.000000 9 N 9.701282 11.940817 7.638910 0.000000 10 C 1.326544 1.359439 6.062073 10.710619 0.000000 11 C 2.214338 1.323548 5.789357 11.750715 2.084217 12 C 2.448729 3.604710 3.355843 10.046150 3.477114 13 C 3.237425 4.402629 2.989186 10.056056 4.236552 14 C 4.647138 5.852372 2.474211 10.057492 5.727183 15 C 5.707225 6.882221 3.142838 10.336526 6.729580 16 C 4.900435 6.482522 1.307374 8.900769 6.141411 17 C 6.320218 8.113159 2.311290 7.768376 7.613444 18 C 5.601409 7.597523 1.379020 6.869157 6.926264 19 C 8.756572 11.016246 6.480190 1.176353 9.828261 20 C 6.071741 8.242061 2.457905 5.405667 7.370437 21 C 7.102324 9.258689 3.740324 4.841638 8.368461 22 C 7.847623 10.066478 4.881406 3.521061 9.054883 23 C 7.699201 9.968644 5.088667 2.600072 8.852457 24 C 6.758681 9.032173 4.239008 3.521124 7.913785 25 C 5.884515 8.128983 2.855504 4.842911 7.125980 26 C 3.759663 4.174204 4.446577 11.410421 4.359751 27 C 4.059924 4.346815 5.224251 11.625087 4.435743 28 C 5.061666 4.777102 6.573011 12.952844 5.137299 29 C 5.730245 5.054545 7.236414 14.018852 5.722680 30 C 5.518135 4.895824 6.701894 13.850882 5.657558 31 C 4.596122 4.455714 5.369196 12.610673 5.010010 32 H 2.100517 2.149311 6.753808 10.638123 1.081503 33 H 3.241541 2.153815 6.178056 12.573501 3.146305 34 H 3.382132 5.268769 1.989498 8.227467 4.592321 35 H 5.105286 5.979730 3.324985 10.959171 6.079637 36 H 7.194706 8.977787 3.354935 7.724291 8.471293 37 H 7.516752 9.567891 4.089722 5.644884 8.780795 38 H 8.732309 10.919126 5.843919 3.501703 9.914774 39 H 6.934950 9.179183 4.874642 3.502175 8.001449 40 H 5.326153 7.523029 2.495647 5.657010 6.548191 41 H 3.913505 4.595816 4.983751 10.845110 4.370515 42 H 6.647531 5.734930 8.311090 15.030859 6.495780 43 H 6.312112 5.476869 7.454786 14.745966 6.389319 44 H 3.290848 3.935339 3.922485 10.847021 4.122289 45 H 2.599711 4.220142 2.749271 9.108093 3.813096 46 H 5.617043 7.008380 2.951014 9.599721 6.668127 47 H 6.659053 7.864964 3.442656 10.506231 7.726486 48 H 5.950911 6.805530 4.152712 11.296947 6.813270 11 12 13 14 15 11 C 0.000000 12 C 2.518359 0.000000 13 C 3.404032 1.550387 0.000000 14 C 4.733876 2.538333 1.563262 0.000000 15 C 5.856327 3.902756 2.549044 1.528247 0.000000 16 C 5.419505 2.923106 2.515139 1.500133 2.483834 17 C 7.131029 4.677676 4.788076 3.907566 4.703283 18 C 6.748646 4.323420 4.268376 3.664047 4.341308 19 C 10.748899 8.952556 8.957561 8.912919 9.224429 20 C 7.575012 5.321997 5.293599 4.924167 5.454684 21 C 8.616700 6.415058 6.567694 6.147287 6.737335 22 C 9.559990 7.496938 7.636829 7.343975 7.847945 23 C 9.589730 7.661965 7.659136 7.540783 7.903399 24 C 8.667353 6.776044 6.602121 6.586910 6.847710 25 C 7.620006 5.560033 5.335841 5.223464 5.545492 26 C 3.230793 2.515285 1.519749 2.534903 3.010776 27 C 3.776080 3.586395 2.533280 3.620816 3.668785 28 C 4.354054 4.722059 3.805628 4.770049 4.681208 29 C 4.495541 5.077308 4.348591 5.129335 5.144729 30 C 4.036650 4.383762 3.844159 4.430136 4.698602 31 C 3.378029 3.098943 2.555513 3.131661 3.666650 32 H 3.128374 4.465864 5.144721 6.644500 7.571785 33 H 1.081912 2.840286 3.645155 4.764141 5.881443 34 H 4.590034 2.647123 1.926561 2.488326 3.036869 35 H 4.742361 2.757505 2.164863 1.094088 2.150921 36 H 8.008359 5.616303 5.839399 4.943726 5.714721 37 H 8.839911 6.600204 6.874926 6.320388 7.013396 38 H 10.419012 8.381976 8.611248 8.278926 8.822222 39 H 8.930438 7.213816 6.931163 7.059652 7.193881 40 H 7.021874 5.026003 4.586695 4.590456 4.785838 41 H 4.207044 3.834306 2.731365 3.861824 3.798921 42 H 5.312421 6.124023 5.432041 6.180661 6.113421 43 H 4.593418 5.059323 4.691983 5.107918 5.425075 44 H 2.676363 1.092018 2.189812 2.727115 4.172908 45 H 3.301433 1.092452 2.173576 2.811007 4.204942 46 H 6.127086 4.195194 2.776568 2.165520 1.092578 47 H 6.780718 4.702143 3.504917 2.169965 1.092194 48 H 5.800730 4.235544 2.808220 2.170203 1.093066 16 17 18 19 20 16 C 0.000000 17 C 2.429536 0.000000 18 C 2.226760 1.375367 0.000000 19 C 7.733848 6.605804 5.692807 0.000000 20 C 3.590291 2.532481 1.463543 4.229314 0.000000 21 C 4.723016 3.010374 2.498921 3.714212 1.404344 22 C 5.977568 4.391554 3.769215 2.450830 2.425945 23 C 6.326232 5.207028 4.269091 1.423719 2.805595 24 C 5.537239 4.951773 3.760958 2.450509 2.426235 25 C 4.153487 3.776042 2.485055 3.715160 1.403713 26 C 3.855147 6.213592 5.755835 10.338738 6.780228 27 C 4.880384 7.236920 6.582885 10.617911 7.421820 28 C 6.132732 8.524402 7.934191 11.964431 8.802984 29 C 6.574044 8.959878 8.562197 12.990325 9.579319 30 C 5.857176 8.162511 7.950795 12.772437 9.099079 31 C 4.510229 6.794873 6.589935 11.512843 7.759538 32 H 6.984686 8.342420 7.556821 9.842592 7.822133 33 H 5.586877 7.359020 7.146799 11.535684 8.123740 34 H 2.479659 4.235960 3.231593 7.155372 3.844783 35 H 2.115131 4.248252 4.327058 9.800543 5.695979 36 H 3.488302 1.080461 2.219144 6.602016 2.938462 37 H 4.833710 2.705075 2.726209 4.579965 2.163709 38 H 6.867260 5.048338 4.643251 2.673893 3.409261 39 H 6.178001 5.896233 4.631307 2.673748 3.409653 40 H 3.770670 4.056051 2.686929 4.590066 2.152361 41 H 4.912192 7.163276 6.328768 9.882031 6.983841 42 H 7.639086 10.027271 9.640624 14.017018 10.653181 43 H 6.496642 8.706287 8.639651 13.649325 9.860683 44 H 3.176113 4.814119 4.767145 9.731600 5.920334 45 H 2.600922 3.893367 3.487750 8.008577 4.398286 46 H 2.768607 4.831591 4.180185 8.525454 5.055156 47 H 2.706860 4.546540 4.401937 9.386782 5.560414 48 H 3.437336 5.732929 5.396655 10.201558 6.502554 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789075 2.428060 1.403285 0.000000 25 C 2.415043 2.789345 2.413186 1.384830 0.000000 26 C 8.075677 9.124943 9.076515 7.948993 6.725673 27 C 8.775874 9.696108 9.451445 8.211027 7.110177 28 C 10.157476 11.081640 10.818670 9.560077 8.480728 29 C 10.894257 11.917068 11.782651 10.581886 9.422868 30 C 10.347192 11.466335 11.493007 10.387966 9.143709 31 C 8.985363 10.125050 10.207653 9.151614 7.877711 32 H 8.770258 9.313046 8.992362 8.066742 7.442094 33 H 9.158102 10.194654 10.319592 9.416668 8.288068 34 H 5.203584 6.090456 5.911191 4.758651 3.563735 35 H 6.810102 8.078954 8.404888 7.536719 6.159446 36 H 2.898683 4.227166 5.275315 5.303180 4.311873 37 H 1.085380 2.131265 3.391054 3.874356 3.404068 38 H 2.146034 1.084664 2.159619 3.410380 3.873992 39 H 3.873883 3.410653 2.158431 1.084819 2.147440 40 H 3.397152 3.873857 3.396865 2.142241 1.084537 41 H 8.357522 9.163996 8.786256 7.491411 6.490907 42 H 11.973602 12.987410 12.827232 11.607514 10.468714 43 H 11.059057 12.229778 12.341800 11.285778 10.010218 44 H 6.915615 8.088924 8.403970 7.610373 6.351850 45 H 5.411673 6.482874 6.712891 5.928654 4.737248 46 H 6.400159 7.381160 7.267692 6.119618 4.899476 47 H 6.737605 7.886085 8.053625 7.104088 5.806324 48 H 7.803695 8.900395 8.903509 7.793087 6.518524 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408530 1.386507 0.000000 29 C 2.829094 2.431989 1.386586 0.000000 30 C 2.446432 2.789011 2.382203 1.390802 0.000000 31 C 1.395574 2.379889 2.720640 2.394720 1.385391 32 H 5.277768 5.163112 5.801627 6.489022 6.575149 33 H 3.236703 3.958369 4.340458 4.147836 3.449519 34 H 3.190603 3.605878 4.991576 5.875527 5.632455 35 H 2.739013 4.012893 4.964629 5.022877 4.075723 36 H 7.257742 8.306939 9.587736 9.987401 9.140877 37 H 8.386911 9.224466 10.588824 11.210622 10.540914 38 H 10.113358 10.729877 12.116340 12.920697 12.423081 39 H 8.166425 8.245389 9.546018 10.662648 10.609432 40 H 5.883718 6.151482 7.504770 8.500667 8.315477 41 H 2.149364 1.082542 2.147425 3.406382 3.871423 42 H 3.912611 3.407812 2.148997 1.083723 2.163926 43 H 3.413105 3.872390 3.379950 2.163959 1.083935 44 H 2.834493 4.100980 5.059263 5.121892 4.172728 45 H 3.455704 4.440793 5.671108 6.125052 5.453781 46 H 3.357693 3.692093 4.799015 5.524491 5.308675 47 H 4.012177 4.722430 5.650509 5.994903 5.455037 48 H 2.671883 3.167128 3.932626 4.287647 3.932456 31 32 33 34 35 31 C 0.000000 32 H 6.002949 0.000000 33 H 2.923528 4.162235 0.000000 34 H 4.430175 5.225495 5.154264 0.000000 35 H 2.809883 7.076792 4.532108 3.499487 0.000000 36 H 7.776691 9.173015 8.217809 5.276306 5.188339 37 H 9.160501 9.256986 9.287670 5.751808 6.831424 38 H 11.067475 10.152968 11.038500 7.126744 8.952752 39 H 9.446201 8.045828 9.738591 5.017741 8.070836 40 H 7.105063 6.888362 7.692612 2.721303 5.607877 41 H 3.369408 4.941388 4.622159 3.169218 4.499498 42 H 3.388712 7.190818 4.908694 6.929358 6.028659 43 H 2.136614 7.329108 3.801810 6.553442 4.552744 44 H 2.908567 5.168796 2.592572 3.588661 2.497484 45 H 4.138409 4.676975 3.749883 2.460007 3.185032 46 H 4.312786 7.397021 6.328202 2.593915 3.060678 47 H 4.467194 8.584194 6.733312 3.864641 2.512402 48 H 3.138188 7.670178 5.716411 3.690354 2.475579 36 37 38 39 40 36 H 0.000000 37 H 2.232894 0.000000 38 H 4.673037 2.455248 0.000000 39 H 6.326034 4.959143 4.305892 0.000000 40 H 4.797454 4.301030 4.958513 2.472384 0.000000 41 H 8.238410 8.917265 10.220434 7.420948 5.482487 42 H 11.050291 12.293403 13.995629 11.649621 9.528274 43 H 9.631054 11.167791 13.153497 11.561554 9.227727 44 H 5.673096 6.940513 8.911543 8.131512 5.895636 45 H 4.784455 5.589794 7.338919 6.456701 4.360065 46 H 5.857101 6.833617 8.400693 6.352483 4.038623 47 H 5.456525 6.915297 8.804919 7.531030 5.173689 48 H 6.741553 8.084764 9.886885 8.059634 5.687752 41 42 43 44 45 41 H 0.000000 42 H 4.290783 0.000000 43 H 4.954895 2.522262 0.000000 44 H 4.572472 6.126318 4.639546 0.000000 45 H 4.491028 7.181860 6.121788 1.771956 0.000000 46 H 3.505864 6.486857 6.153147 4.706860 4.368445 47 H 4.873963 6.913956 6.051495 4.832379 4.888671 48 H 3.493327 5.189619 4.653894 4.425749 4.771468 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772245 1.770087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396115 0.0703178 0.0646593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3311786979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000531 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2900 2409. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976535 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012753 -0.000042342 0.000009301 2 9 -0.000003085 -0.000003299 0.000001315 3 9 -0.000002862 -0.000000148 -0.000000347 4 8 -0.000054130 -0.000051427 0.000084231 5 7 -0.000164301 0.000262446 0.000258825 6 7 0.000041316 -0.000076979 -0.000129494 7 7 0.000003796 -0.000014604 -0.000021009 8 7 0.000013013 0.000029032 0.000005458 9 7 -0.010068428 0.006884932 -0.009579854 10 6 0.000008689 -0.000024925 -0.000033861 11 6 0.000009650 -0.000019675 -0.000033555 12 6 0.000009940 -0.000075617 -0.000150112 13 6 0.000036884 0.000004062 0.000000801 14 6 -0.000021794 -0.000011888 -0.000098772 15 6 -0.000035396 0.000007740 -0.000011130 16 6 0.000036159 0.000004513 0.000012487 17 6 -0.000018167 -0.000000110 -0.000001991 18 6 0.000026778 -0.000008618 0.000003597 19 6 0.009800971 -0.006695571 0.009318192 20 6 -0.000040863 0.000030216 -0.000037024 21 6 0.000030809 -0.000033757 0.000074862 22 6 -0.000192781 0.000080009 0.000066170 23 6 0.000335519 -0.000231721 0.000322513 24 6 0.000043024 0.000031735 -0.000218275 25 6 0.000075807 -0.000033162 0.000024119 26 6 0.000097466 -0.000021331 0.000000940 27 6 -0.000035773 -0.000058384 -0.000022506 28 6 -0.000001025 0.000000655 -0.000000337 29 6 -0.000000652 0.000002362 0.000001240 30 6 -0.000002970 -0.000001068 0.000000175 31 6 0.000031888 0.000048424 0.000017689 32 1 -0.000001989 0.000004791 0.000004432 33 1 -0.000005165 0.000010597 0.000016261 34 1 0.000011011 0.000017391 0.000005642 35 1 0.000007611 0.000029475 0.000041227 36 1 0.000002147 0.000008189 0.000004734 37 1 0.000005979 -0.000011419 0.000005673 38 1 0.000003544 0.000002712 -0.000007534 39 1 -0.000006813 0.000001442 -0.000000159 40 1 0.000005857 -0.000006875 0.000003888 41 1 0.000002380 0.000005731 0.000001230 42 1 -0.000003964 -0.000002558 -0.000001075 43 1 -0.000000685 0.000001732 0.000001356 44 1 -0.000058897 -0.000087788 0.000044318 45 1 0.000093841 0.000045338 0.000011350 46 1 -0.000007070 -0.000006184 0.000009271 47 1 -0.000005863 0.000005540 -0.000006966 48 1 0.000011351 0.000000384 0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068428 RMS 0.001804613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510576 RMS 0.000962727 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315888 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 0.00001 0.00000 0.00004 0.00004 3.29233 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56941 0.00000 0.00000 0.00000 0.00000 2.56941 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66517 R6 1.84155 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56768 0.00000 0.00000 0.00000 0.00000 2.56768 R8 2.54920 0.00000 0.00000 0.00000 0.00000 2.54920 R9 2.73375 -0.00000 0.00000 -0.00001 -0.00001 2.73374 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50114 -0.00000 0.00000 -0.00001 -0.00001 2.50114 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92981 0.00000 0.00000 0.00001 0.00001 2.92982 R19 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87191 -0.00000 0.00000 -0.00000 -0.00000 2.87191 R23 2.88797 -0.00000 0.00000 -0.00000 -0.00000 2.88797 R24 2.83484 0.00000 0.00000 0.00000 0.00000 2.83484 R25 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65401 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63725 -0.00000 0.00000 -0.00000 -0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85581 0.00000 0.00000 0.00001 0.00001 1.85582 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12154 0.00000 0.00000 0.00001 0.00001 2.12154 A5 2.24274 -0.00001 0.00000 -0.00003 -0.00003 2.24271 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A14 2.21353 0.00000 0.00000 0.00000 0.00000 2.21354 A15 1.96384 0.00000 0.00000 0.00001 0.00001 1.96385 A16 1.88196 -0.00001 0.00000 -0.00002 -0.00002 1.88194 A17 1.88090 0.00001 0.00000 0.00003 0.00003 1.88093 A18 1.93277 0.00001 0.00000 0.00002 0.00002 1.93278 A19 1.91005 -0.00001 0.00000 -0.00003 -0.00003 1.91002 A20 1.89227 -0.00000 0.00000 -0.00001 -0.00001 1.89226 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A24 1.90623 -0.00000 0.00000 -0.00001 -0.00001 1.90622 A25 1.92022 0.00001 0.00000 0.00004 0.00004 1.92026 A26 1.93045 -0.00001 0.00000 -0.00002 -0.00002 1.93043 A27 1.93866 0.00000 0.00000 0.00001 0.00001 1.93866 A28 1.92613 0.00001 0.00000 0.00002 0.00002 1.92615 A29 1.88150 -0.00001 0.00000 -0.00002 -0.00002 1.88149 A30 1.92341 -0.00000 0.00000 -0.00001 -0.00001 1.92340 A31 1.90404 0.00000 0.00000 0.00001 0.00001 1.90405 A32 1.88880 -0.00001 0.00000 -0.00002 -0.00002 1.88878 A33 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A39 1.98743 0.00000 0.00000 0.00001 0.00001 1.98744 A40 2.14115 -0.00001 0.00000 -0.00003 -0.00003 2.14111 A41 2.15461 0.00001 0.00000 0.00002 0.00002 2.15463 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07482 -0.00001 0.00000 -0.00004 -0.00004 2.07477 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09755 -0.00001 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D121 3.11553 0.00000 0.00000 0.00000 0.00000 3.11553 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02109 0.00000 0.00000 0.00001 0.00001 -0.02108 D124 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031803 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.473304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897904 8.117428 6.743317 2 9 0 -1.893106 10.872574 2.933466 3 9 0 2.410032 9.414189 -0.036369 4 8 0 1.157708 8.360250 4.467657 5 7 0 1.097792 11.263424 4.974448 6 7 0 2.326424 11.018111 5.500284 7 7 0 2.369563 12.871120 4.178828 8 7 0 -0.470441 7.313717 6.520762 9 7 0 3.579563 4.001975 12.049926 10 6 0 3.041450 12.012662 4.991044 11 6 0 1.148612 12.360333 4.190892 12 6 0 -0.010333 10.357572 5.184789 13 6 0 0.017229 9.149885 4.212960 14 6 0 -1.284058 8.305127 4.404910 15 6 0 -1.282267 7.078256 3.493691 16 6 0 -1.427443 7.885795 5.838089 17 6 0 -2.151425 7.396189 8.104976 18 6 0 -0.857579 7.031614 7.813906 19 6 0 2.833109 4.512176 11.339464 20 6 0 0.086498 6.388243 8.728534 21 6 0 -0.213499 6.229961 10.091403 22 6 0 0.680102 5.615564 10.950187 23 6 0 1.909200 5.143376 10.460310 24 6 0 2.222188 5.298884 9.100962 25 6 0 1.318543 5.914119 8.251074 26 6 0 0.130773 9.638792 2.778489 27 6 0 1.231493 9.289828 1.994063 28 6 0 1.335580 9.768571 0.697000 29 6 0 0.379780 10.596465 0.128089 30 6 0 -0.719680 10.955767 0.900371 31 6 0 -0.821424 10.476632 2.196281 32 1 0 4.091397 12.123361 5.225577 33 1 0 0.279340 12.745632 3.674711 34 1 0 0.997085 7.913323 5.318602 35 1 0 -2.136519 8.940832 4.147573 36 1 0 -2.701345 7.267788 9.026119 37 1 0 -1.152894 6.600206 10.489505 38 1 0 0.438612 5.500661 12.001351 39 1 0 3.170675 4.934407 8.721051 40 1 0 1.558315 6.028761 7.199612 41 1 0 2.000842 8.647775 2.403656 42 1 0 0.496653 10.950899 -0.889346 43 1 0 -1.495507 11.605654 0.512227 44 1 0 -0.934638 10.927174 5.067679 45 1 0 0.044725 9.996886 6.214510 46 1 0 -0.408580 6.454871 3.698117 47 1 0 -2.180932 6.478137 3.652263 48 1 0 -1.253067 7.378041 2.442946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807849 0.000000 3 F 8.707463 5.428057 0.000000 4 O 4.656778 4.239455 4.792218 0.000000 5 N 5.384401 3.641956 5.499994 2.947685 0.000000 6 N 6.103499 4.941070 5.764901 3.081630 1.358757 7 N 7.544561 4.869853 5.451596 4.679740 2.198886 8 N 2.566722 5.249584 7.463583 2.821585 4.522237 9 N 9.330307 12.659585 13.294300 9.074732 10.437923 10 C 7.315684 5.466560 5.694351 4.142768 2.083133 11 C 6.394639 3.612007 5.304779 4.009656 1.348981 12 C 3.973074 2.979684 5.831692 2.422373 1.446635 13 C 3.995832 2.873002 4.883868 1.410349 2.492896 14 C 2.847433 3.021237 5.882286 2.443194 3.840457 15 C 3.774948 3.883789 5.617025 2.923285 5.037157 16 C 1.742224 4.192198 7.181327 2.964152 4.304772 17 C 1.712171 6.236705 9.547812 5.010974 5.942484 18 C 2.547170 6.296347 8.830672 4.126020 5.458408 19 C 8.183331 11.552167 12.394285 8.052104 9.439497 20 C 3.979676 7.590182 9.559220 4.815742 6.235645 21 C 4.688096 8.695458 10.935904 6.168052 7.296469 22 C 6.062937 9.925994 11.752729 7.055821 8.232997 23 C 6.765299 10.194833 11.343322 6.842873 8.258817 24 C 6.302224 9.275757 10.023066 5.654432 7.339491 25 C 4.990624 7.948454 9.062205 4.508178 6.276948 26 C 5.216061 2.375357 3.628897 2.354263 2.897722 27 C 6.401707 3.626387 2.350973 2.643525 3.577102 28 C 7.563506 4.079831 1.348281 4.029003 4.537367 29 C 7.787816 3.621103 2.355153 4.943448 4.944449 30 C 6.851339 2.348899 3.612345 4.794458 4.471685 31 C 5.527491 1.359675 4.068884 3.681737 3.467080 32 H 8.197643 6.529358 6.152615 4.831353 3.124777 33 H 6.397772 2.962653 5.423142 4.542231 2.134507 34 H 4.152398 4.774855 5.738008 0.974500 3.369238 35 H 2.827647 2.294544 6.196819 3.360277 4.066808 36 H 2.443707 7.125177 10.623648 6.071683 6.842118 37 H 4.402380 8.711760 11.463288 6.685753 7.564856 38 H 6.754756 10.794484 12.810500 8.090173 9.111604 39 H 7.132370 9.715958 9.866075 5.820635 7.641357 40 H 4.942532 7.319483 8.034050 3.613849 5.706587 41 H 6.565945 4.515889 2.590087 2.248031 3.777048 42 H 8.820947 4.508988 2.598088 5.987147 5.902806 43 H 7.277426 2.560838 4.511840 5.763473 5.172402 44 H 3.815344 2.340194 6.287069 3.365566 2.062165 45 H 3.531439 3.909894 6.708778 2.639849 2.061753 46 H 4.270137 4.722775 5.536111 2.583781 5.198112 47 H 3.571546 4.462128 6.580528 3.918384 5.949553 48 H 4.663193 3.586366 4.869414 3.297882 5.199158 6 7 8 9 10 6 N 0.000000 7 N 2.276345 0.000000 8 N 4.752512 6.665959 0.000000 9 N 9.679584 11.919733 7.611953 0.000000 10 C 1.326543 1.359440 6.062466 10.690580 0.000000 11 C 2.214341 1.323545 5.789469 11.727578 2.084216 12 C 2.448732 3.604690 3.355827 10.020533 3.477103 13 C 3.237261 4.402526 2.989194 10.030416 4.236369 14 C 4.647119 5.852210 2.474206 10.030862 5.727075 15 C 5.707147 6.882046 3.142875 10.310677 6.729410 16 C 4.900718 6.482582 1.307352 8.873618 6.141622 17 C 6.320908 8.113497 2.311329 7.741288 7.614089 18 C 5.602043 7.597899 1.379014 6.841843 6.926891 19 C 8.756709 11.016421 6.479348 1.149894 9.828689 20 C 6.072442 8.242566 2.457832 5.378422 7.371204 21 C 7.103237 9.259360 3.740324 4.815293 8.369468 22 C 7.848524 10.067208 4.881319 3.495707 9.055949 23 C 7.699899 9.969301 5.088527 2.572895 8.853358 24 C 6.759092 9.032602 4.238777 3.495830 7.914382 25 C 5.885016 8.129434 2.855401 4.816615 7.126600 26 C 3.759199 4.173857 4.446576 11.385403 4.359208 27 C 4.059486 4.346730 5.224232 11.601518 4.435275 28 C 5.061093 4.776826 6.572992 12.929734 5.136609 29 C 5.729545 5.053888 7.236406 13.994861 5.721751 30 C 5.517412 4.894924 6.701899 13.825748 5.656566 31 C 4.595496 4.454938 5.369205 12.585079 5.009180 32 H 2.100516 2.149311 6.754298 10.620293 1.081503 33 H 3.241542 2.153814 6.178015 12.549392 3.146304 34 H 3.382287 5.269017 1.989560 8.202352 4.592527 35 H 5.105172 5.979375 3.324958 10.932204 6.079387 36 H 7.195478 8.978177 3.354975 7.697971 8.472033 37 H 7.517704 9.568527 4.089714 5.619775 8.781815 38 H 8.733268 10.919895 5.843835 3.480516 9.915913 39 H 6.935240 9.179596 4.874434 3.481097 8.001958 40 H 5.326474 7.523373 2.495556 5.631950 6.548628 41 H 3.913260 4.596068 4.983724 10.822493 4.370344 42 H 6.646800 5.734234 8.311080 15.007220 6.494792 43 H 6.311345 5.475777 7.454796 14.720421 6.388226 44 H 3.290888 3.935318 3.922245 10.820729 4.122309 45 H 2.599841 4.220201 2.749287 9.082187 3.813212 46 H 5.617047 7.008382 2.951063 9.574691 6.668089 47 H 6.659040 7.864764 3.442712 10.480240 7.726356 48 H 5.950646 6.805193 4.152737 11.271477 6.812884 11 12 13 14 15 11 C 0.000000 12 C 2.518340 0.000000 13 C 3.404040 1.550393 0.000000 14 C 4.733749 2.538330 1.563269 0.000000 15 C 5.856244 3.902760 2.549055 1.528246 0.000000 16 C 5.419484 2.923129 2.515163 1.500133 2.483828 17 C 7.131130 4.677772 4.788141 3.907554 4.703240 18 C 6.748798 4.323434 4.268392 3.664010 4.341290 19 C 10.748636 8.951751 8.956817 8.912103 9.223733 20 C 7.575231 5.321943 5.293569 4.924083 5.454651 21 C 8.617008 6.415085 6.567746 6.147244 6.737335 22 C 9.560307 7.496876 7.636822 7.343863 7.847911 23 C 9.590024 7.661825 7.659050 7.540652 7.903354 24 C 8.667492 6.775758 6.601865 6.586666 6.847544 25 C 7.620212 5.559883 5.335725 5.223354 5.545460 26 C 3.230737 2.515320 1.519747 2.534888 3.010737 27 C 3.776364 3.586494 2.533284 3.620748 3.668640 28 C 4.354247 4.722146 3.805628 4.769987 4.681068 29 C 4.495409 5.077349 4.348587 5.129307 5.144654 30 C 4.036192 4.383748 3.844151 4.430148 4.698606 31 C 3.377550 3.098907 2.555502 3.131694 3.666689 32 H 3.128372 4.465856 5.144492 6.644391 7.571577 33 H 1.081911 2.840260 3.645245 4.763978 5.881371 34 H 4.590271 2.647102 1.926563 2.488364 3.036952 35 H 4.742041 2.757469 2.164858 1.094090 2.150929 36 H 8.008470 5.616415 5.839471 4.943717 5.714671 37 H 8.840164 6.600247 6.874959 6.320305 7.013322 38 H 10.419331 8.381924 8.611238 8.278800 8.822160 39 H 8.930590 7.213507 6.930898 7.059424 7.193752 40 H 7.022040 5.025811 4.586551 4.590347 4.785833 41 H 4.207563 3.834440 2.731376 3.861734 3.798732 42 H 5.312285 6.124066 5.432037 6.180630 6.113340 43 H 4.592764 5.059277 4.691972 5.107952 5.425120 44 H 2.676309 1.092016 2.189829 2.726993 4.172823 45 H 3.301436 1.092452 2.173561 2.811115 4.205016 46 H 6.127165 4.195220 2.776594 2.165517 1.092578 47 H 6.780576 4.702143 3.504929 2.169966 1.092194 48 H 5.800570 4.235528 2.808208 2.170196 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.429535 0.000000 18 C 2.226707 1.375381 0.000000 19 C 7.732964 6.604924 5.691951 0.000000 20 C 3.590175 2.532406 1.463473 4.228528 0.000000 21 C 4.722937 3.010239 2.498896 3.713523 1.404444 22 C 5.977394 4.391287 3.769074 2.450395 2.425931 23 C 6.326056 5.206865 4.268954 1.423001 2.805528 24 C 5.536990 4.951683 3.760829 2.450107 2.426227 25 C 4.153366 3.776050 2.485040 3.714499 1.403815 26 C 3.855151 6.213627 5.755835 10.338041 6.780196 27 C 4.880347 7.236937 6.582881 10.617328 7.421813 28 C 6.132695 8.524407 7.934182 11.963876 8.802975 29 C 6.574031 8.959882 8.562184 12.989701 9.579290 30 C 5.857194 8.162526 7.950784 12.771720 9.099029 31 C 4.510262 6.794903 6.589929 11.512087 7.759483 32 H 6.984965 8.343256 7.557625 9.843426 7.823138 33 H 5.586709 7.358831 7.146714 11.535162 8.123712 34 H 2.479710 4.236086 3.231677 7.154688 3.844824 35 H 2.115120 4.248197 4.326985 9.799668 5.695851 36 H 3.488308 1.080464 2.219169 6.601147 2.938406 37 H 4.833610 2.704928 2.726198 4.579357 2.163802 38 H 6.867083 5.048074 4.643127 2.673726 3.409269 39 H 6.177771 5.896157 4.631201 2.673634 3.409669 40 H 3.770554 4.056072 2.686935 4.589500 2.152458 41 H 4.912136 7.163298 6.328772 9.881524 6.983858 42 H 7.639069 10.027268 9.640608 14.016417 10.653153 43 H 6.496675 8.706300 8.639636 13.648568 9.860620 44 H 3.175905 4.813896 4.766874 9.730539 5.920006 45 H 2.601091 3.893656 3.487844 8.007638 4.398222 46 H 2.768593 4.831563 4.180186 8.524835 5.055160 47 H 2.706859 4.546465 4.401917 9.386089 5.560382 48 H 3.437327 5.732884 5.396631 10.200884 6.502519 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789345 2.428569 1.403556 0.000000 25 C 2.415310 2.789615 2.413223 1.384701 0.000000 26 C 8.075727 9.124953 9.076450 7.948741 6.725561 27 C 8.775973 9.696206 9.451438 8.210794 7.110076 28 C 10.157570 11.081740 10.818673 9.559852 8.480633 29 C 10.894309 11.917104 11.782618 10.581649 9.422766 30 C 10.347200 11.466297 11.492926 10.387715 9.143599 31 C 8.985363 10.124991 10.207551 9.151354 7.877595 32 H 8.771577 9.314478 8.993586 8.067592 7.442919 33 H 9.158100 10.194657 10.319646 9.416630 8.288101 34 H 5.203735 6.090561 5.911153 4.758406 3.563642 35 H 6.809989 8.078757 8.404711 7.536457 6.159315 36 H 2.898499 4.226828 5.275146 5.303147 4.311916 37 H 1.085371 2.131108 3.391110 3.874618 3.404305 38 H 2.145933 1.084650 2.159882 3.410881 3.874249 39 H 3.874140 3.411155 2.158706 1.084806 2.147348 40 H 3.397391 3.874120 3.396937 2.142098 1.084530 41 H 8.357666 9.164161 8.786289 7.491193 6.490817 42 H 11.973655 12.987455 12.827209 11.607282 10.468616 43 H 11.059035 12.229696 12.341695 11.285521 10.010105 44 H 6.915321 8.088540 8.403583 7.609900 6.351500 45 H 5.411719 6.482771 6.712648 5.928252 4.737002 46 H 6.400215 7.381206 7.267695 6.119476 4.899468 47 H 6.737575 7.886016 8.053588 7.103973 5.806333 48 H 7.803697 8.900372 8.903470 7.792911 6.518481 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408527 1.386507 0.000000 29 C 2.829092 2.431990 1.386587 0.000000 30 C 2.446430 2.789013 2.382203 1.390801 0.000000 31 C 1.395572 2.379887 2.720636 2.394716 1.385390 32 H 5.277108 5.162426 5.800653 6.487827 6.573975 33 H 3.236933 3.959009 4.341117 4.148196 3.449437 34 H 3.190597 3.605866 4.991566 5.875520 5.632452 35 H 2.739006 4.012843 4.964583 5.022861 4.075748 36 H 7.257784 8.306965 9.587748 9.987409 9.140895 37 H 8.386929 9.224527 10.588872 11.210625 10.540877 38 H 10.113361 10.729970 12.116434 12.920721 12.423026 39 H 8.166167 8.245149 9.545790 10.662410 10.609179 40 H 5.883581 6.151350 7.504649 8.500547 8.315352 41 H 2.149365 1.082541 2.147425 3.406382 3.871425 42 H 3.912608 3.407813 2.148997 1.083723 2.163926 43 H 3.413104 3.872392 3.379951 2.163960 1.083935 44 H 2.834681 4.101236 5.059554 5.122168 4.172946 45 H 3.455702 4.440780 5.671099 6.125053 5.453792 46 H 3.357673 3.691966 4.798896 5.524437 5.308694 47 H 4.012131 4.722274 5.650344 5.994803 5.455029 48 H 2.671815 3.166932 3.932437 4.287541 3.932450 31 32 33 34 35 31 C 0.000000 32 H 6.002013 0.000000 33 H 2.923319 4.162233 0.000000 34 H 4.430171 5.225691 5.154487 0.000000 35 H 2.809929 7.076548 4.531719 3.499508 0.000000 36 H 7.776726 9.173988 8.217592 5.276436 5.188286 37 H 9.160465 9.258335 9.287570 5.751950 6.831263 38 H 11.067402 10.154511 11.038474 7.126848 8.952536 39 H 9.445937 8.046559 9.738613 5.017479 8.070591 40 H 7.104930 6.888938 7.692662 2.721167 5.607753 41 H 3.369407 4.940987 4.622940 3.169204 4.499431 42 H 3.388708 7.189516 4.909063 6.929351 6.028641 43 H 2.136613 7.327836 3.801438 6.553439 4.552793 44 H 2.908734 5.168832 2.592468 3.588567 2.497333 45 H 4.138422 4.677119 3.749831 2.459853 3.185170 46 H 4.312831 7.396939 6.328305 2.594021 3.060683 47 H 4.467226 8.584054 6.733122 3.864742 2.512403 48 H 3.138220 7.669706 5.716340 3.690407 2.475592 36 37 38 39 40 36 H 0.000000 37 H 2.232682 0.000000 38 H 4.672695 2.455110 0.000000 39 H 6.326006 4.959392 4.306412 0.000000 40 H 4.797502 4.301233 4.958763 2.472264 0.000000 41 H 8.238442 8.917373 10.220598 7.420720 5.482358 42 H 11.050291 12.293404 13.995661 11.649390 9.528158 43 H 9.631069 11.167720 13.153392 11.561296 9.227604 44 H 5.672883 6.940208 8.911154 8.131050 5.895287 45 H 4.784769 5.589929 7.338849 6.456237 4.359747 46 H 5.857065 6.833600 8.400712 6.352381 4.038653 47 H 5.456437 6.915175 8.804814 7.530963 5.173741 48 H 6.741500 8.084687 9.886831 8.059493 5.687732 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954897 2.522263 0.000000 44 H 4.572714 6.126606 4.639726 0.000000 45 H 4.491002 7.181863 6.121804 1.771951 0.000000 46 H 3.505677 6.486796 6.153200 4.706796 4.368477 47 H 4.873764 6.913846 6.051534 4.832244 4.888788 48 H 3.493092 5.189509 4.653941 4.425716 4.771510 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397756 0.0703662 0.0647107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2186586670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000497 0.000186 -0.000264 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1277 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1277 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28901968 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013796 -0.000010355 -0.000068253 2 9 -0.000003627 -0.000000817 -0.000000079 3 9 -0.000000263 -0.000000962 -0.000002633 4 8 -0.000046576 -0.000045438 0.000072479 5 7 -0.000161457 0.000260748 0.000252399 6 7 0.000038798 -0.000075131 -0.000129383 7 7 0.000007819 -0.000012741 -0.000020698 8 7 0.000001399 0.000036032 0.000029653 9 7 0.030600176 -0.020913348 0.029101157 10 6 0.000009175 -0.000022128 -0.000034292 11 6 0.000009027 -0.000022901 -0.000031741 12 6 0.000008150 -0.000078533 -0.000145945 13 6 0.000026701 -0.000004680 0.000000433 14 6 -0.000020449 -0.000015059 -0.000093501 15 6 -0.000032856 0.000016357 -0.000014525 16 6 -0.000032966 0.000039070 -0.000011422 17 6 0.000049358 -0.000028918 -0.000001299 18 6 -0.000074755 0.000027812 -0.000008475 19 6 -0.029763346 0.020348499 -0.028311910 20 6 0.000134466 -0.000080295 0.000115406 21 6 -0.000089605 0.000095033 -0.000229065 22 6 0.000597294 -0.000235708 -0.000199403 23 6 -0.001014718 0.000696033 -0.000983621 24 6 -0.000120657 -0.000087983 0.000662677 25 6 -0.000218052 0.000121728 -0.000069460 26 6 0.000101637 -0.000017819 0.000005536 27 6 -0.000036024 -0.000055729 -0.000023843 28 6 -0.000004071 0.000001437 0.000000705 29 6 0.000000721 0.000001750 0.000000241 30 6 -0.000004194 -0.000000639 0.000000478 31 6 0.000031465 0.000045932 0.000016781 32 1 -0.000001622 0.000004905 0.000004141 33 1 -0.000005387 0.000011317 0.000017739 34 1 -0.000001575 0.000008881 0.000019754 35 1 0.000007955 0.000029237 0.000037333 36 1 0.000008999 0.000005081 0.000000797 37 1 -0.000022261 0.000008575 -0.000018886 38 1 0.000001413 -0.000004027 0.000024125 39 1 0.000022716 -0.000010137 -0.000005434 40 1 -0.000019164 0.000008894 -0.000015259 41 1 0.000002301 0.000005506 0.000002407 42 1 -0.000003794 -0.000002401 -0.000001247 43 1 -0.000000794 0.000001909 0.000001067 44 1 -0.000059051 -0.000088266 0.000043719 45 1 0.000092544 0.000043133 0.000010271 46 1 -0.000006335 -0.000006798 0.000009276 47 1 -0.000006692 0.000005875 -0.000005375 48 1 0.000011974 -0.000002930 -0.000002828 ------------------------------------------------------------------- Cartesian Forces: Max 0.030600176 RMS 0.005481010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122433 RMS 0.002924063 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314958 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00004 0.00000 -0.00004 -0.00004 3.29229 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23561 R3 2.56941 0.00000 0.00000 0.00000 0.00000 2.56941 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54920 0.00000 0.00000 0.00000 0.00000 2.54921 R9 2.73374 0.00000 0.00000 0.00000 0.00000 2.73375 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50114 0.00000 0.00000 0.00000 0.00000 2.50114 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R18 2.92982 0.00000 0.00000 0.00000 0.00000 2.92982 R19 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87191 0.00000 0.00000 0.00000 0.00000 2.87191 R23 2.88797 -0.00000 0.00000 -0.00000 -0.00000 2.88797 R24 2.83484 0.00000 0.00000 0.00000 0.00000 2.83484 R25 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65401 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62823 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85582 -0.00001 0.00000 -0.00001 -0.00001 1.85581 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12154 0.00000 0.00000 0.00000 0.00000 2.12155 A5 2.24271 -0.00001 0.00000 -0.00001 -0.00001 2.24270 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02238 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A14 2.21354 0.00000 0.00000 0.00000 0.00000 2.21354 A15 1.96385 0.00001 0.00000 0.00001 0.00001 1.96385 A16 1.88194 -0.00001 0.00000 -0.00001 -0.00001 1.88193 A17 1.88093 0.00001 0.00000 0.00001 0.00001 1.88094 A18 1.93278 0.00000 0.00000 0.00000 0.00000 1.93279 A19 1.91002 -0.00001 0.00000 -0.00001 -0.00001 1.91001 A20 1.89226 -0.00000 0.00000 -0.00000 -0.00000 1.89226 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A24 1.90622 -0.00001 0.00000 -0.00001 -0.00001 1.90621 A25 1.92026 0.00001 0.00000 0.00001 0.00001 1.92027 A26 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A27 1.93866 0.00001 0.00000 0.00001 0.00001 1.93867 A28 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A29 1.88149 0.00000 0.00000 0.00000 0.00000 1.88149 A30 1.92340 0.00001 0.00000 0.00001 0.00001 1.92341 A31 1.90405 -0.00000 0.00000 -0.00000 -0.00000 1.90405 A32 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878 A33 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98744 -0.00001 0.00000 -0.00002 -0.00002 1.98743 A40 2.14111 0.00002 0.00000 0.00002 0.00002 2.14114 A41 2.15463 -0.00001 0.00000 -0.00001 -0.00001 2.15462 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93212 A43 2.10154 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24939 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07477 0.00004 0.00000 0.00004 0.00004 2.07481 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08930 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09179 0.00003 0.00000 0.00004 0.00004 2.09183 A66 2.10469 -0.00000 0.00000 -0.00000 -0.00000 2.10469 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13914 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05367 A83 2.15048 0.00000 0.00000 0.00000 0.00000 2.15048 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13885 -0.00001 0.00000 -0.00001 -0.00001 3.13884 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12047 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D5 1.24648 -0.00002 0.00000 -0.00002 -0.00002 1.24646 D6 -0.85510 -0.00000 0.00000 -0.00000 -0.00000 -0.85510 D7 -2.95531 -0.00001 0.00000 -0.00001 -0.00001 -2.95532 D8 0.00732 0.00001 0.00000 0.00001 0.00001 0.00733 D9 3.06229 -0.00007 0.00000 -0.00008 -0.00008 3.06221 D10 -0.00910 -0.00001 0.00000 -0.00001 -0.00001 -0.00911 D11 -3.13306 -0.00002 0.00000 -0.00002 -0.00002 -3.13308 D12 -3.05635 0.00008 0.00000 0.00008 0.00008 -3.05627 D13 0.10287 0.00007 0.00000 0.00008 0.00008 0.10295 D14 -1.42473 0.00011 0.00000 0.00012 0.00012 -1.42462 D15 2.72191 0.00011 0.00000 0.00011 0.00011 2.72203 D16 0.68258 0.00011 0.00000 0.00011 0.00011 0.68269 D17 1.61261 0.00001 0.00000 0.00001 0.00001 1.61262 D18 -0.52393 0.00001 0.00000 0.00001 0.00001 -0.52392 D19 -2.56326 0.00001 0.00000 0.00001 0.00001 -2.56325 D20 -0.00353 -0.00001 0.00000 -0.00001 -0.00001 -0.00354 D21 3.12894 -0.00001 0.00000 -0.00001 -0.00001 3.12893 D22 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D23 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D24 0.00634 0.00001 0.00000 0.00001 0.00001 0.00634 D25 3.12935 0.00001 0.00000 0.00002 0.00002 3.12936 D26 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D27 3.13973 0.00001 0.00000 0.00001 0.00001 3.13974 D28 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D29 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D30 1.12906 0.00010 0.00000 0.00010 0.00010 1.12916 D31 -3.04018 0.00009 0.00000 0.00009 0.00009 -3.04009 D32 -0.91818 0.00009 0.00000 0.00010 0.00010 -0.91808 D33 -3.04653 0.00010 0.00000 0.00010 0.00010 -3.04643 D34 -0.93258 0.00008 0.00000 0.00009 0.00009 -0.93249 D35 1.18942 0.00009 0.00000 0.00010 0.00010 1.18951 D36 -0.96147 0.00009 0.00000 0.00009 0.00009 -0.96138 D37 1.15248 0.00008 0.00000 0.00008 0.00008 1.15256 D38 -3.00871 0.00008 0.00000 0.00009 0.00009 -3.00862 D39 -1.00614 -0.00001 0.00000 -0.00002 -0.00002 -1.00615 D40 1.13249 -0.00001 0.00000 -0.00001 -0.00001 1.13248 D41 -3.09127 -0.00002 0.00000 -0.00002 -0.00002 -3.09129 D42 -3.11288 -0.00001 0.00000 -0.00001 -0.00001 -3.11289 D43 -0.97426 -0.00000 0.00000 -0.00000 -0.00000 -0.97426 D44 1.08517 -0.00001 0.00000 -0.00001 -0.00001 1.08516 D45 1.05448 -0.00002 0.00000 -0.00002 -0.00002 1.05446 D46 -3.09009 -0.00001 0.00000 -0.00001 -0.00001 -3.09010 D47 -1.03066 -0.00002 0.00000 -0.00002 -0.00002 -1.03068 D48 -0.00853 0.00004 0.00000 0.00004 0.00004 -0.00849 D49 -3.11755 0.00004 0.00000 0.00004 0.00004 -3.11751 D50 2.06936 0.00005 0.00000 0.00005 0.00005 2.06940 D51 -1.03967 0.00005 0.00000 0.00005 0.00005 -1.03962 D52 -2.10634 0.00004 0.00000 0.00005 0.00005 -2.10629 D53 1.06783 0.00004 0.00000 0.00005 0.00005 1.06787 D54 1.01817 0.00000 0.00000 0.00001 0.00001 1.01818 D55 3.11463 0.00000 0.00000 0.00000 0.00000 3.11463 D56 -1.07486 0.00000 0.00000 0.00000 0.00000 -1.07485 D57 -1.12204 0.00001 0.00000 0.00001 0.00001 -1.12203 D58 0.97442 0.00001 0.00000 0.00001 0.00001 0.97443 D59 3.06812 0.00001 0.00000 0.00001 0.00001 3.06813 D60 3.08977 0.00001 0.00000 0.00001 0.00001 3.08978 D61 -1.09696 0.00001 0.00000 0.00001 0.00001 -1.09695 D62 0.99674 0.00001 0.00000 0.00001 0.00001 0.99675 D63 2.26798 0.00003 0.00000 0.00003 0.00003 2.26802 D64 -0.87643 0.00002 0.00000 0.00003 0.00003 -0.87641 D65 -1.86766 0.00004 0.00000 0.00004 0.00004 -1.86762 D66 1.27111 0.00003 0.00000 0.00003 0.00003 1.27114 D67 0.21304 0.00004 0.00000 0.00004 0.00004 0.21308 D68 -2.93138 0.00003 0.00000 0.00003 0.00003 -2.93134 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D71 3.11512 0.00000 0.00000 0.00000 0.00000 3.11512 D72 -0.01747 0.00000 0.00000 0.00000 0.00000 -0.01746 D73 3.00781 0.00000 0.00000 0.00001 0.00001 3.00782 D74 -0.13458 0.00000 0.00000 0.00000 0.00000 -0.13457 D75 -0.14324 0.00001 0.00000 0.00001 0.00001 -0.14324 D76 2.99755 0.00000 0.00000 0.00000 0.00000 2.99756 D77 3.13639 0.00000 0.00000 0.00000 0.00000 3.13639 D78 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01612 D79 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D80 3.12625 0.00000 0.00000 0.00000 0.00000 3.12626 D81 -3.13785 0.00000 0.00000 0.00000 0.00000 -3.13785 D82 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D83 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D84 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D85 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D86 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D87 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12795 D88 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D91 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D92 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D102 0.02316 -0.00000 0.00000 -0.00000 -0.00000 0.02316 D103 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D104 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D105 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D106 3.11612 -0.00000 0.00000 -0.00000 -0.00000 3.11612 D107 -3.11138 -0.00000 0.00000 -0.00000 -0.00000 -3.11138 D108 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D109 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D112 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13806 D113 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D120 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D121 3.11553 0.00000 0.00000 0.00000 0.00000 3.11553 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D123 -0.02108 0.00000 0.00000 0.00000 0.00000 -0.02108 D124 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031583 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.621851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898490 8.117906 6.742679 2 9 0 -1.893058 10.873087 2.932879 3 9 0 2.410200 9.414122 -0.036501 4 8 0 1.157315 8.360427 4.467417 5 7 0 1.097506 11.263688 4.974120 6 7 0 2.326150 11.018295 5.499891 7 7 0 2.369337 12.871324 4.178465 8 7 0 -0.471061 7.314075 6.520356 9 7 0 3.596276 3.989978 12.066538 10 6 0 3.041210 12.012814 4.990637 11 6 0 1.148357 12.360602 4.190573 12 6 0 -0.010642 10.357850 5.184414 13 6 0 0.016934 9.150160 4.212589 14 6 0 -1.284439 8.305514 4.404408 15 6 0 -1.282670 7.078644 3.493189 16 6 0 -1.427985 7.886209 5.837580 17 6 0 -2.152129 7.396611 8.104419 18 6 0 -0.858286 7.031972 7.813481 19 6 0 2.832670 4.511972 11.339740 20 6 0 0.085752 6.388526 8.728210 21 6 0 -0.214233 6.230207 10.090974 22 6 0 0.679460 5.615691 10.949796 23 6 0 1.908353 5.143540 10.460117 24 6 0 2.221319 5.299048 9.101045 25 6 0 1.317741 5.914368 8.250939 26 6 0 0.130680 9.639043 2.778125 27 6 0 1.231435 9.289931 1.993812 28 6 0 1.335717 9.768648 0.696755 29 6 0 0.380082 10.596660 0.127739 30 6 0 -0.719411 10.956110 0.899905 31 6 0 -0.821349 10.477000 2.195809 32 1 0 4.091172 12.123454 5.225130 33 1 0 0.279087 12.745949 3.674425 34 1 0 0.996549 7.913528 5.318358 35 1 0 -2.136822 8.941292 4.146989 36 1 0 -2.702129 7.268238 9.025515 37 1 0 -1.153636 6.600464 10.489073 38 1 0 0.437931 5.500764 12.000963 39 1 0 3.169836 4.934528 8.721210 40 1 0 1.557630 6.028990 7.199495 41 1 0 2.000661 8.647786 2.403492 42 1 0 0.497105 10.951067 -0.889688 43 1 0 -1.495114 11.606094 0.511674 44 1 0 -0.934928 10.927473 5.067270 45 1 0 0.044362 9.997152 6.214134 46 1 0 -0.409060 6.455179 3.697702 47 1 0 -2.181406 6.478608 3.651675 48 1 0 -1.253338 7.378420 2.442443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807961 0.000000 3 F 8.707447 5.428059 0.000000 4 O 4.656735 4.239463 4.792209 0.000000 5 N 5.384397 3.641800 5.500034 2.947753 0.000000 6 N 6.103576 4.940886 5.764726 3.081629 1.358757 7 N 7.544546 4.869543 5.451592 4.679816 2.198889 8 N 2.566706 5.249632 7.463527 2.821528 4.522244 9 N 9.357630 12.685965 13.315842 9.099230 10.461984 10 C 7.315736 5.466292 5.694163 4.142795 2.083135 11 C 6.394582 3.611745 5.304917 4.009753 1.348982 12 C 3.973060 2.979660 5.831727 2.422376 1.446637 13 C 3.995823 2.873014 4.883867 1.410349 2.492903 14 C 2.847432 3.021299 5.882265 2.443184 3.840446 15 C 3.774934 3.883854 5.616979 2.923288 5.037161 16 C 1.742203 4.192258 7.181296 2.964120 4.304769 17 C 1.712209 6.236813 9.547763 5.010903 5.942490 18 C 2.547214 6.296443 8.830620 4.125965 5.458435 19 C 8.184249 11.552992 12.394693 8.052717 9.440211 20 C 3.979797 7.590312 9.559155 4.815703 6.235707 21 C 4.688254 8.695581 10.935754 6.167932 7.296492 22 C 6.063221 9.926179 11.752543 7.055718 8.233064 23 C 6.765496 10.194987 11.343223 6.842871 8.258926 24 C 6.302404 9.276006 10.023185 5.654613 7.339714 25 C 4.990694 7.948578 9.062196 4.508212 6.277043 26 C 5.216073 2.375359 3.628900 2.354261 2.897692 27 C 6.401691 3.626388 2.350975 2.643519 3.577134 28 C 7.563508 4.079832 1.348282 4.028996 4.537371 29 C 7.787855 3.621104 2.355154 4.943444 4.944394 30 C 6.851408 2.348899 3.612347 4.794457 4.471579 31 C 5.527555 1.359675 4.068885 3.681738 3.466972 32 H 8.197728 6.529077 6.152309 4.831358 3.124779 33 H 6.397653 2.962384 5.423438 4.542348 2.134505 34 H 4.152323 4.774865 5.738005 0.974508 3.369312 35 H 2.827668 2.294628 6.196819 3.360271 4.066761 36 H 2.443734 7.125289 10.623599 6.071610 6.842123 37 H 4.402570 8.711953 11.463215 6.685679 7.564920 38 H 6.755049 10.794698 12.810337 8.090086 9.111688 39 H 7.132535 9.716180 9.866169 5.820806 7.641564 40 H 4.942596 7.319600 8.034029 3.613876 5.706669 41 H 6.565896 4.515891 2.590088 2.248020 3.777137 42 H 8.820991 4.508989 2.598088 5.987142 5.902750 43 H 7.277522 2.560837 4.511841 5.763474 5.172266 44 H 3.815264 2.340213 6.287176 3.365565 2.062161 45 H 3.531473 3.909923 6.708766 2.639801 2.061762 46 H 4.270105 4.722829 5.536049 2.583788 5.198148 47 H 3.571528 4.462203 6.580480 3.918384 5.949547 48 H 4.663195 3.586429 4.869369 3.297894 5.199150 6 7 8 9 10 6 N 0.000000 7 N 2.276346 0.000000 8 N 4.752576 6.665983 0.000000 9 N 9.702129 11.941749 7.638912 0.000000 10 C 1.326544 1.359440 6.062527 10.711787 0.000000 11 C 2.214339 1.323546 5.789459 11.751190 2.084215 12 C 2.448736 3.604689 3.355785 10.046058 3.477105 13 C 3.237214 4.402502 2.989170 10.056027 4.236319 14 C 4.647108 5.852157 2.474222 10.057508 5.727039 15 C 5.707126 6.881998 3.142910 10.336648 6.729363 16 C 4.900768 6.482568 1.307373 8.900771 6.141652 17 C 6.321008 8.113523 2.311289 7.768378 7.614180 18 C 5.602151 7.597955 1.379021 6.869159 6.926999 19 C 8.757433 11.017137 6.480192 1.176353 9.829406 20 C 6.072576 8.242670 2.457905 5.405668 7.371350 21 C 7.103336 9.259430 3.740327 4.841638 8.369582 22 C 7.848642 10.067314 4.881408 3.521060 9.056082 23 C 7.700074 9.969469 5.088669 2.600072 8.853559 24 C 6.759369 9.032888 4.239009 3.521125 7.914691 25 C 5.885169 8.129584 2.855505 4.842912 7.126778 26 C 3.759047 4.173748 4.446556 11.410386 4.359035 27 C 4.059339 4.346712 5.224184 11.625049 4.435126 28 C 5.060898 4.776743 6.572953 12.952803 5.136381 29 C 5.729309 5.053674 7.236392 14.018811 5.721440 30 C 5.517172 4.894626 6.701908 13.850843 5.656234 31 C 4.595292 4.454682 5.369218 12.610636 5.008907 32 H 2.100518 2.149310 6.754384 10.639700 1.081503 33 H 3.241540 2.153815 6.177969 12.573716 3.146303 34 H 3.382361 5.269122 1.989478 8.227439 4.592623 35 H 5.105135 5.979265 3.324976 10.959159 6.079310 36 H 7.195592 8.978209 3.354935 7.724294 8.472142 37 H 7.517850 9.568636 4.089727 5.644882 8.781974 38 H 8.733410 10.920025 5.843921 3.501702 9.916074 39 H 6.935482 9.179872 4.874642 3.502177 8.002241 40 H 5.326578 7.523498 2.495648 5.657009 6.548757 41 H 3.913176 4.596164 4.983650 10.845073 4.370295 42 H 6.646552 5.734005 8.311066 15.030815 6.494459 43 H 6.311091 5.475412 7.454821 14.745926 6.387860 44 H 3.290903 3.935314 3.922152 10.846677 4.122319 45 H 2.599890 4.220227 2.749242 9.107846 3.813258 46 H 5.617052 7.008390 2.951088 9.599861 6.668084 47 H 6.659033 7.864705 3.442763 10.506417 7.726317 48 H 5.950581 6.805111 4.152767 11.297056 6.812786 11 12 13 14 15 11 C 0.000000 12 C 2.518336 0.000000 13 C 3.404048 1.550393 0.000000 14 C 4.733704 2.538316 1.563263 0.000000 15 C 5.856220 3.902754 2.549055 1.528246 0.000000 16 C 5.419444 2.923097 2.515146 1.500135 2.483837 17 C 7.131101 4.677749 4.788122 3.907566 4.703245 18 C 6.748806 4.323420 4.268390 3.664055 4.341337 19 C 10.749348 8.952472 8.957535 8.912933 9.224543 20 C 7.575287 5.321965 5.293599 4.924178 5.454749 21 C 8.617026 6.415078 6.567723 6.147299 6.737372 22 C 9.560376 7.496929 7.636843 7.343988 7.848005 23 C 9.590139 7.661894 7.659117 7.540797 7.903502 24 C 8.667729 6.775922 6.602074 6.586925 6.847843 25 C 7.620314 5.559920 5.335796 5.223478 5.545616 26 C 3.230721 2.515329 1.519748 2.534888 3.010734 27 C 3.776464 3.586522 2.533282 3.620727 3.668602 28 C 4.354319 4.722173 3.805628 4.769976 4.681038 29 C 4.495371 5.077367 4.348591 5.129315 5.144651 30 C 4.036044 4.383752 3.844156 4.430176 4.698630 31 C 3.377393 3.098903 2.555509 3.131726 3.666720 32 H 3.128371 4.465859 5.144427 6.644354 7.571519 33 H 1.081911 2.840251 3.645277 4.763922 5.881350 34 H 4.590361 2.647090 1.926559 2.488346 3.036958 35 H 4.741939 2.757450 2.164855 1.094091 2.150927 36 H 8.008438 5.616392 5.839451 4.943725 5.714669 37 H 8.840219 6.600288 6.874987 6.320400 7.013395 38 H 10.419418 8.381995 8.611277 8.278939 8.822267 39 H 8.930824 7.213653 6.931090 7.059666 7.194042 40 H 7.022138 5.025839 4.586616 4.590471 4.785998 41 H 4.207741 3.834473 2.731370 3.861696 3.798671 42 H 5.312247 6.124086 5.432040 6.180639 6.113335 43 H 4.592550 5.059275 4.691979 5.107992 5.425160 44 H 2.676291 1.092016 2.189832 2.726942 4.172786 45 H 3.301439 1.092452 2.173553 2.811131 4.205026 46 H 6.127192 4.195222 2.776598 2.165516 1.092579 47 H 6.780530 4.702130 3.504927 2.169964 1.092194 48 H 5.800538 4.235528 2.808214 2.170202 1.093065 16 17 18 19 20 16 C 0.000000 17 C 2.429537 0.000000 18 C 2.226761 1.375367 0.000000 19 C 7.733849 6.605806 5.692808 0.000000 20 C 3.590292 2.532481 1.463543 4.229315 0.000000 21 C 4.723018 3.010372 2.498921 3.714212 1.404344 22 C 5.977569 4.391554 3.769216 2.450829 2.425945 23 C 6.326234 5.207030 4.269093 1.423719 2.805596 24 C 5.537240 4.951776 3.760960 2.450509 2.426235 25 C 4.153489 3.776044 2.485056 3.715161 1.403713 26 C 3.855144 6.213625 5.755840 10.338707 6.780221 27 C 4.880318 7.236897 6.582846 10.617872 7.421782 28 C 6.132676 8.524384 7.934157 11.964391 8.802949 29 C 6.574035 8.959902 8.562196 12.990288 9.579307 30 C 5.857219 8.162582 7.950829 12.772406 9.099092 31 C 4.510288 6.794957 6.589979 11.512814 7.759556 32 H 6.985015 8.343390 7.557770 9.844132 7.823321 33 H 5.586628 7.358741 7.146673 11.535866 8.123727 34 H 2.479658 4.235978 3.231593 7.155345 3.844772 35 H 2.115124 4.248238 4.327045 9.800530 5.695966 36 H 3.488303 1.080461 2.219145 6.602019 2.938463 37 H 4.833715 2.705072 2.726210 4.579964 2.163710 38 H 6.867261 5.048336 4.643251 2.673892 3.409261 39 H 6.178001 5.896236 4.631308 2.673749 3.409653 40 H 3.770673 4.056056 2.686932 4.590066 2.152362 41 H 4.912085 7.163217 6.328698 9.881990 6.983780 42 H 7.639075 10.027291 9.640620 14.016980 10.653166 43 H 6.496716 8.706388 8.639706 13.649296 9.860710 44 H 3.175810 4.813818 4.766810 9.731256 5.919992 45 H 2.601092 3.893657 3.487833 8.008352 4.398235 46 H 2.768597 4.831536 4.180207 8.525585 5.055224 47 H 2.706874 4.546485 4.401987 9.386957 5.560515 48 H 3.437340 5.732899 5.396679 10.201660 6.502608 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412982 1.404596 0.000000 24 C 2.789074 2.428060 1.403285 0.000000 25 C 2.415042 2.789344 2.413187 1.384830 0.000000 26 C 8.075698 9.124951 9.076490 7.948940 6.725623 27 C 8.775870 9.696100 9.451407 8.210954 7.110099 28 C 10.157474 11.081633 10.818631 9.560005 8.480654 29 C 10.894273 11.917072 11.782622 10.581827 9.422815 30 C 10.347228 11.466352 11.492988 10.387923 9.143678 31 C 8.985403 10.125070 10.207637 9.151573 7.877684 32 H 8.771734 9.314642 8.993830 8.067935 7.443130 33 H 9.158077 10.194700 10.319726 9.416836 8.288171 34 H 5.203598 6.090459 5.911168 4.758601 3.563683 35 H 6.810087 8.078939 8.404877 7.536711 6.159438 36 H 2.898679 4.227165 5.275317 5.303184 4.311877 37 H 1.085380 2.131264 3.391053 3.874355 3.404068 38 H 2.146034 1.084664 2.159619 3.410379 3.873992 39 H 3.873882 3.410653 2.158431 1.084819 2.147440 40 H 3.397152 3.873856 3.396865 2.142240 1.084537 41 H 8.357502 9.163978 8.786209 7.491325 6.490808 42 H 11.973616 12.987413 12.827201 11.607454 10.468660 43 H 11.059105 12.229803 12.341787 11.285742 10.010200 44 H 6.915296 8.088597 8.403626 7.610020 6.351495 45 H 5.411713 6.482827 6.712703 5.928370 4.737002 46 H 6.400195 7.381225 7.267810 6.119775 4.899620 47 H 6.737659 7.886175 8.053783 7.104293 5.806516 48 H 7.803727 8.900448 8.903599 7.793202 6.518628 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408529 1.386508 0.000000 29 C 2.829095 2.431990 1.386586 0.000000 30 C 2.446432 2.789012 2.382203 1.390802 0.000000 31 C 1.395573 2.379886 2.720637 2.394718 1.385390 32 H 5.276896 5.162206 5.800330 6.487426 6.573582 33 H 3.237012 3.959228 4.341349 4.148329 3.449418 34 H 3.190598 3.605865 4.991565 5.875522 5.632456 35 H 2.739017 4.012839 4.964591 5.022890 4.075795 36 H 7.257783 8.306925 9.587726 9.987434 9.140958 37 H 8.386964 9.224492 10.588851 11.210670 10.540985 38 H 10.113382 10.729888 12.116351 12.920718 12.423113 39 H 8.166345 8.245290 9.545920 10.662561 10.609359 40 H 5.883637 6.151363 7.504659 8.500586 8.315423 41 H 2.149365 1.082542 2.147425 3.406382 3.871424 42 H 3.912611 3.407813 2.148997 1.083723 2.163927 43 H 3.413106 3.872391 3.379951 2.163960 1.083935 44 H 2.834741 4.101319 5.059655 5.122271 4.173032 45 H 3.455699 4.440767 5.671092 6.125057 5.453804 46 H 3.357667 3.691921 4.798855 5.524423 5.308707 47 H 4.012129 4.722237 5.650316 5.994806 5.455061 48 H 2.671817 3.166897 3.932407 4.287539 3.932477 31 32 33 34 35 31 C 0.000000 32 H 6.001705 0.000000 33 H 2.923251 4.162232 0.000000 34 H 4.430176 5.225788 5.154567 0.000000 35 H 2.809977 7.076472 4.531595 3.499488 0.000000 36 H 7.776784 9.174148 8.217489 5.276327 5.188323 37 H 9.160577 9.258538 9.287578 5.751846 6.831410 38 H 11.067509 10.154708 11.038531 7.126758 8.952736 39 H 9.446132 8.046868 9.738827 5.017670 8.070828 40 H 7.105013 6.889081 7.692745 2.721207 5.607876 41 H 3.369406 4.940865 4.623205 3.169199 4.499411 42 H 3.388710 7.189076 4.909202 6.929353 6.028672 43 H 2.136614 7.327408 3.801322 6.553444 4.552853 44 H 2.908799 5.168847 2.592432 3.588526 2.497275 45 H 4.138435 4.677174 3.749814 2.459789 3.185199 46 H 4.312854 7.396922 6.328339 2.594040 3.060683 47 H 4.467263 8.584013 6.733061 3.864741 2.512397 48 H 3.138255 7.669582 5.716334 3.690423 2.475599 36 37 38 39 40 36 H 0.000000 37 H 2.232881 0.000000 38 H 4.673033 2.455246 0.000000 39 H 6.326040 4.959142 4.305892 0.000000 40 H 4.797461 4.301032 4.958512 2.472382 0.000000 41 H 8.238360 8.917272 10.220436 7.420836 5.482336 42 H 11.050320 12.293450 13.995649 11.649532 9.528192 43 H 9.631166 11.167875 13.153534 11.561488 9.227690 44 H 5.672804 6.940230 8.911230 8.131160 5.895284 45 H 4.784773 5.589973 7.338923 6.456328 4.359727 46 H 5.857031 6.833610 8.400740 6.352677 4.038818 47 H 5.456448 6.915286 8.804982 7.531278 5.173932 48 H 6.741510 8.084764 9.886924 8.059775 5.687885 41 42 43 44 45 41 H 0.000000 42 H 4.290783 0.000000 43 H 4.954896 2.522263 0.000000 44 H 4.572786 6.126714 4.639804 0.000000 45 H 4.490978 7.181867 6.121824 1.771950 0.000000 46 H 3.505604 6.486779 6.153227 4.706768 4.368477 47 H 4.873702 6.913848 6.051587 4.832185 4.888803 48 H 3.493038 5.189505 4.653982 4.425706 4.771523 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772245 1.770088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396228 0.0703154 0.0646584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3404642026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000532 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1316 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2081 342. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976597 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012588 -0.000042041 0.000009405 2 9 -0.000002939 -0.000003056 0.000001397 3 9 -0.000002967 -0.000000299 -0.000000418 4 8 -0.000054074 -0.000051775 0.000083306 5 7 -0.000161616 0.000257227 0.000250889 6 7 0.000040756 -0.000075938 -0.000128008 7 7 0.000003712 -0.000014357 -0.000020582 8 7 0.000013065 0.000029048 0.000005406 9 7 -0.010068223 0.006884887 -0.009580103 10 6 0.000008287 -0.000023913 -0.000032541 11 6 0.000009429 -0.000019802 -0.000033897 12 6 0.000010814 -0.000074332 -0.000145438 13 6 0.000036261 0.000001841 0.000000781 14 6 -0.000022652 -0.000009201 -0.000097353 15 6 -0.000034734 0.000007010 -0.000010184 16 6 0.000034997 0.000004255 0.000012329 17 6 -0.000018036 0.000000249 -0.000001848 18 6 0.000026727 -0.000008793 0.000003535 19 6 0.009800749 -0.006695634 0.009318391 20 6 -0.000041000 0.000029968 -0.000037054 21 6 0.000030796 -0.000033774 0.000074868 22 6 -0.000192830 0.000079880 0.000066136 23 6 0.000335605 -0.000231546 0.000322551 24 6 0.000042965 0.000031583 -0.000218318 25 6 0.000075788 -0.000033180 0.000024118 26 6 0.000098221 -0.000018220 0.000002028 27 6 -0.000034879 -0.000056878 -0.000021941 28 6 -0.000001164 0.000000451 -0.000000420 29 6 -0.000000775 0.000002196 0.000001167 30 6 -0.000002995 -0.000001119 0.000000158 31 6 0.000030476 0.000046209 0.000016842 32 1 -0.000001909 0.000004615 0.000004204 33 1 -0.000005682 0.000011774 0.000018004 34 1 0.000010553 0.000016697 0.000005202 35 1 0.000007810 0.000028760 0.000039073 36 1 0.000002067 0.000007937 0.000004655 37 1 0.000006205 -0.000010968 0.000005769 38 1 0.000003535 0.000002665 -0.000007545 39 1 -0.000006769 0.000001525 -0.000000148 40 1 0.000005960 -0.000006670 0.000003930 41 1 0.000002374 0.000005743 0.000001262 42 1 -0.000003870 -0.000002380 -0.000001001 43 1 -0.000000710 0.000001714 0.000001354 44 1 -0.000058938 -0.000088000 0.000043590 45 1 0.000093818 0.000045869 0.000011487 46 1 -0.000006941 -0.000006037 0.000009026 47 1 -0.000005743 0.000005408 -0.000006750 48 1 0.000011063 0.000000404 0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068223 RMS 0.001804591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510580 RMS 0.000962723 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315896 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 0.00001 0.00000 0.00004 0.00004 3.29233 R2 3.23561 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56941 0.00000 0.00000 0.00000 0.00000 2.56942 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66518 R6 1.84155 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56768 0.00000 0.00000 0.00000 0.00000 2.56768 R8 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R9 2.73375 -0.00000 0.00000 -0.00001 -0.00001 2.73374 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50680 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50114 -0.00000 0.00000 -0.00001 -0.00001 2.50113 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92982 0.00000 0.00000 0.00001 0.00001 2.92983 R19 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87191 -0.00000 0.00000 -0.00000 -0.00000 2.87190 R23 2.88797 -0.00000 0.00000 -0.00000 -0.00000 2.88796 R24 2.83484 0.00000 0.00000 0.00000 0.00000 2.83485 R25 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63725 -0.00000 0.00000 -0.00000 -0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62823 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85581 0.00000 0.00000 0.00001 0.00001 1.85582 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12155 0.00000 0.00000 0.00001 0.00001 2.12155 A5 2.24270 -0.00001 0.00000 -0.00003 -0.00003 2.24267 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02238 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A14 2.21354 0.00000 0.00000 0.00000 0.00000 2.21354 A15 1.96385 0.00000 0.00000 0.00001 0.00001 1.96386 A16 1.88193 -0.00001 0.00000 -0.00002 -0.00002 1.88191 A17 1.88094 0.00001 0.00000 0.00003 0.00003 1.88097 A18 1.93279 0.00001 0.00000 0.00002 0.00002 1.93280 A19 1.91001 -0.00001 0.00000 -0.00003 -0.00003 1.90998 A20 1.89226 -0.00000 0.00000 -0.00001 -0.00001 1.89225 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86518 A24 1.90621 -0.00000 0.00000 -0.00001 -0.00001 1.90619 A25 1.92027 0.00001 0.00000 0.00004 0.00004 1.92030 A26 1.93043 -0.00001 0.00000 -0.00002 -0.00002 1.93041 A27 1.93867 0.00000 0.00000 0.00001 0.00001 1.93868 A28 1.92614 0.00001 0.00000 0.00002 0.00002 1.92616 A29 1.88149 -0.00000 0.00000 -0.00002 -0.00002 1.88147 A30 1.92341 -0.00000 0.00000 -0.00001 -0.00001 1.92341 A31 1.90405 0.00000 0.00000 0.00001 0.00001 1.90406 A32 1.88878 -0.00001 0.00000 -0.00002 -0.00002 1.88876 A33 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A39 1.98743 0.00000 0.00000 0.00001 0.00001 1.98744 A40 2.14114 -0.00001 0.00000 -0.00003 -0.00003 2.14110 A41 2.15462 0.00001 0.00000 0.00002 0.00002 2.15464 A42 1.93212 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24939 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09679 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07477 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 0.00000 -0.00002 -0.00002 2.09754 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09237 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11067 0.00001 0.00000 0.00002 0.00002 2.11069 A64 2.08067 0.00001 0.00000 0.00002 0.00002 2.08068 A65 2.09183 -0.00001 0.00000 -0.00004 -0.00004 2.09179 A66 2.10469 0.00000 0.00000 0.00001 0.00001 2.10469 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A70 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13914 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00000 0.00001 0.00001 3.14153 D30 1.12916 0.00009 0.00000 0.00030 0.00030 1.12946 D31 -3.04009 0.00009 0.00000 0.00030 0.00030 -3.03979 D32 -0.91808 0.00009 0.00000 0.00029 0.00029 -0.91780 D33 -3.04643 0.00009 0.00000 0.00029 0.00029 -3.04613 D34 -0.93249 0.00009 0.00000 0.00029 0.00029 -0.93220 D35 1.18951 0.00009 0.00000 0.00028 0.00028 1.18979 D36 -0.96138 0.00009 0.00000 0.00028 0.00028 -0.96110 D37 1.15256 0.00009 0.00000 0.00028 0.00028 1.15284 D38 -3.00862 0.00008 0.00000 0.00026 0.00026 -3.00836 D39 -1.00615 -0.00001 0.00000 -0.00003 -0.00003 -1.00618 D40 1.13248 -0.00001 0.00000 -0.00002 -0.00002 1.13246 D41 -3.09129 -0.00001 0.00000 -0.00004 -0.00004 -3.09132 D42 -3.11289 -0.00001 0.00000 -0.00002 -0.00002 -3.11291 D43 -0.97426 -0.00000 0.00000 -0.00001 -0.00001 -0.97427 D44 1.08516 -0.00001 0.00000 -0.00003 -0.00003 1.08513 D45 1.05446 -0.00001 0.00000 -0.00004 -0.00004 1.05441 D46 -3.09010 -0.00001 0.00000 -0.00003 -0.00003 -3.09013 D47 -1.03068 -0.00002 0.00000 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0.00000 0.00009 0.00009 1.27123 D67 0.21308 0.00004 0.00000 0.00012 0.00012 0.21321 D68 -2.93134 0.00003 0.00000 0.00009 0.00009 -2.93126 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D71 3.11512 0.00000 0.00000 0.00001 0.00001 3.11514 D72 -0.01746 0.00000 0.00000 0.00001 0.00001 -0.01745 D73 3.00782 0.00001 0.00000 0.00002 0.00002 3.00784 D74 -0.13457 0.00001 0.00000 0.00002 0.00002 -0.13455 D75 -0.14324 0.00001 0.00000 0.00003 0.00003 -0.14321 D76 2.99756 0.00001 0.00000 0.00003 0.00003 2.99758 D77 3.13639 0.00000 0.00000 0.00001 0.00001 3.13640 D78 -0.01612 0.00000 0.00000 0.00001 0.00001 -0.01611 D79 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00441 D80 3.12626 0.00000 0.00000 0.00001 0.00001 3.12627 D81 -3.13785 -0.00000 0.00000 -0.00001 -0.00001 -3.13785 D82 -0.00257 -0.00000 0.00000 -0.00001 -0.00001 -0.00257 D83 0.00297 -0.00000 0.00000 -0.00001 -0.00001 0.00296 D84 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13824 D85 0.00286 -0.00000 0.00000 -0.00001 -0.00001 0.00286 D86 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.12795 -0.00000 0.00000 -0.00001 -0.00001 -3.12795 D88 0.00854 -0.00000 0.00000 -0.00001 -0.00001 0.00853 D89 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D90 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D91 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D92 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D94 0.00217 0.00000 0.00000 0.00001 0.00001 0.00218 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14111 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D102 0.02316 -0.00000 0.00000 -0.00001 -0.00001 0.02315 D103 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D104 3.13390 -0.00000 0.00000 -0.00001 -0.00001 3.13389 D105 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D106 3.11612 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D107 -3.11138 -0.00000 0.00000 -0.00001 -0.00001 -3.11139 D108 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D109 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00246 0.00000 0.00000 0.00001 0.00001 0.00247 D112 -3.13806 0.00000 0.00000 0.00001 0.00001 -3.13805 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D120 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D121 3.11553 0.00000 0.00000 0.00000 0.00000 3.11554 D122 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D123 -0.02108 0.00000 0.00000 0.00001 0.00001 -0.02107 D124 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13876 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031804 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.446260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897929 8.117281 6.743301 2 9 0 -1.892667 10.872992 2.933721 3 9 0 2.410024 9.413764 -0.036346 4 8 0 1.157792 8.360182 4.467783 5 7 0 1.097682 11.263633 4.974384 6 7 0 2.326656 11.018303 5.499419 7 7 0 2.368898 12.871467 4.178147 8 7 0 -0.470410 7.313711 6.520844 9 7 0 3.579446 4.001883 12.050068 10 6 0 3.041321 12.012948 4.989856 11 6 0 1.147982 12.360615 4.190893 12 6 0 -0.010185 10.357527 5.184979 13 6 0 0.017357 9.149882 4.213088 14 6 0 -1.283978 8.305186 4.404991 15 6 0 -1.282281 7.078370 3.493701 16 6 0 -1.427398 7.885787 5.838149 17 6 0 -2.151498 7.395991 8.104958 18 6 0 -0.857615 7.031503 7.813946 19 6 0 2.833004 4.512077 11.339587 20 6 0 0.086442 6.388128 8.728593 21 6 0 -0.213647 6.229711 10.091426 22 6 0 0.679939 5.615321 10.950231 23 6 0 1.909111 5.143268 10.460410 24 6 0 2.222186 5.298900 9.101097 25 6 0 1.318557 5.914130 8.251188 26 6 0 0.130944 9.638791 2.778622 27 6 0 1.231551 9.289607 1.994136 28 6 0 1.335681 9.768357 0.697079 29 6 0 0.380031 10.596469 0.128230 30 6 0 -0.719316 10.955989 0.900571 31 6 0 -0.821100 10.476845 2.196474 32 1 0 4.091401 12.123684 5.223775 33 1 0 0.278387 12.745895 3.675244 34 1 0 0.997146 7.913274 5.318733 35 1 0 -2.136397 8.940973 4.147703 36 1 0 -2.701465 7.267515 9.026062 37 1 0 -1.153106 6.599841 10.489486 38 1 0 0.438378 5.500317 12.001367 39 1 0 3.170728 4.934523 8.721227 40 1 0 1.558398 6.028866 7.199752 41 1 0 2.000789 8.647392 2.403684 42 1 0 0.496932 10.950896 -0.889203 43 1 0 -1.495021 11.606052 0.512478 44 1 0 -0.934628 10.926960 5.068162 45 1 0 0.045208 9.996767 6.214657 46 1 0 -0.408654 6.454895 3.698111 47 1 0 -2.181003 6.478322 3.652222 48 1 0 -1.253032 7.378212 2.442975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808055 0.000000 3 F 8.707403 5.428056 0.000000 4 O 4.656808 4.239440 4.792212 0.000000 5 N 5.384562 3.641304 5.500153 2.947930 0.000000 6 N 6.104053 4.940304 5.764216 3.081578 1.358758 7 N 7.544651 4.868617 5.451546 4.679996 2.198889 8 N 2.566721 5.249642 7.463503 2.821561 4.522426 9 N 9.330308 12.659539 13.294262 9.074702 10.438269 10 C 7.316111 5.465476 5.693594 4.142818 2.083133 11 C 6.394534 3.610962 5.305302 4.010016 1.348984 12 C 3.973178 2.979530 5.831838 2.422381 1.446633 13 C 3.995891 2.872991 4.883869 1.410350 2.492914 14 C 2.847427 3.021384 5.882183 2.443196 3.840433 15 C 3.774859 3.883980 5.616798 2.923326 5.037169 16 C 1.742226 4.192322 7.181241 2.964146 4.304877 17 C 1.712171 6.236844 9.547761 5.010999 5.942754 18 C 2.547170 6.296424 8.830612 4.126022 5.458683 19 C 8.183332 11.552133 12.394245 8.052077 9.439844 20 C 3.979676 7.590218 9.559167 4.815734 6.235964 21 C 4.688095 8.695510 10.935887 6.168073 7.296854 22 C 6.062936 9.926017 11.752712 7.055830 8.233388 23 C 6.765300 10.194817 11.343278 6.842850 8.259163 24 C 6.302226 9.275723 10.022987 5.654377 7.339776 25 C 4.990626 7.948441 9.062117 4.508123 6.277214 26 C 5.216105 2.375354 3.628896 2.354257 2.897597 27 C 6.401681 3.626384 2.350973 2.643520 3.577231 28 C 7.563485 4.079830 1.348281 4.028996 4.537382 29 C 7.787847 3.621105 2.355153 4.943440 4.944223 30 C 6.851432 2.348902 3.612345 4.794450 4.471251 31 C 5.527604 1.359677 4.068880 3.681728 3.466633 32 H 8.198229 6.528219 6.151388 4.831308 3.124777 33 H 6.397345 2.961604 5.424286 4.542681 2.134504 34 H 4.152424 4.774854 5.737993 0.974500 3.369509 35 H 2.827637 2.294745 6.196753 3.360275 4.066623 36 H 2.443706 7.125324 10.623604 6.071713 6.842410 37 H 4.402378 8.711851 11.463298 6.685803 7.565272 38 H 6.754754 10.794517 12.810504 8.090197 9.112024 39 H 7.132372 9.715894 9.865970 5.820553 7.641596 40 H 4.942538 7.319455 8.033923 3.613748 5.706777 41 H 6.565877 4.515886 2.590086 2.248030 3.777410 42 H 8.820974 4.508991 2.598088 5.987139 5.902573 43 H 7.277557 2.560843 4.511841 5.763465 5.171844 44 H 3.815094 2.340211 6.287485 3.365565 2.062142 45 H 3.531853 3.909944 6.708747 2.639664 2.061778 46 H 4.270036 4.722940 5.535885 2.583848 5.198258 47 H 3.571406 4.462342 6.580264 3.918429 5.949546 48 H 4.663123 3.586565 4.869136 3.297906 5.199076 6 7 8 9 10 6 N 0.000000 7 N 2.276348 0.000000 8 N 4.752988 6.666224 0.000000 9 N 9.680426 11.920658 7.611955 0.000000 10 C 1.326544 1.359441 6.062921 10.691741 0.000000 11 C 2.214342 1.323543 5.789569 11.728045 2.084213 12 C 2.448739 3.604669 3.355765 10.020434 3.477093 13 C 3.237052 4.402403 2.989177 10.030385 4.236139 14 C 4.647091 5.851998 2.474217 10.030877 5.726934 15 C 5.707048 6.881827 3.142947 10.310799 6.729196 16 C 4.901053 6.482628 1.307352 8.873620 6.141865 17 C 6.321697 8.113856 2.311329 7.741290 7.614823 18 C 5.602784 7.598328 1.379014 6.841844 6.927624 19 C 8.757564 11.017305 6.479350 1.149894 9.829829 20 C 6.073274 8.243170 2.457833 5.378423 7.372115 21 C 7.104245 9.260094 3.740326 4.815293 8.370583 22 C 7.849538 10.068036 4.881321 3.495706 9.057142 23 C 7.700768 9.970120 5.088529 2.572895 8.854455 24 C 6.759776 9.033312 4.238779 3.495831 7.915284 25 C 5.885667 8.130032 2.855402 4.816616 7.127397 26 C 3.758582 4.173404 4.446555 11.385368 4.358495 27 C 4.058897 4.346629 5.224167 11.601482 4.434658 28 C 5.060323 4.776470 6.572936 12.929697 5.135692 29 C 5.728608 5.053022 7.236384 13.994821 5.720514 30 C 5.516451 4.893733 6.701911 13.825709 5.655246 31 C 4.594669 4.453911 5.369225 12.585040 5.008082 32 H 2.100517 2.149311 6.754876 10.621865 1.081503 33 H 3.241541 2.153814 6.177925 12.549598 3.146302 34 H 3.382522 5.269376 1.989540 8.202324 4.592836 35 H 5.105024 5.978912 3.324949 10.932192 6.079063 36 H 7.196362 8.978593 3.354975 7.697973 8.472879 37 H 7.518798 9.569263 4.089719 5.619773 8.782987 38 H 8.734363 10.920785 5.843837 3.480515 9.917205 39 H 6.935769 9.180283 4.874434 3.481099 8.002748 40 H 5.326898 7.523842 2.495558 5.631949 6.549194 41 H 3.912925 4.596415 4.983627 10.822460 4.370122 42 H 6.645820 5.733313 8.311057 15.007179 6.493474 43 H 6.310328 5.474328 7.454829 14.720379 6.386773 44 H 3.290942 3.935291 3.921907 10.820377 4.122338 45 H 2.600021 4.220285 2.749255 9.081932 3.813373 46 H 5.617057 7.008397 2.951136 9.574832 6.668050 47 H 6.659020 7.864508 3.442818 10.480426 7.726190 48 H 5.950317 6.804781 4.152791 11.271587 6.812404 11 12 13 14 15 11 C 0.000000 12 C 2.518316 0.000000 13 C 3.404058 1.550399 0.000000 14 C 4.733579 2.538313 1.563269 0.000000 15 C 5.856139 3.902758 2.549066 1.528244 0.000000 16 C 5.419421 2.923119 2.515170 1.500136 2.483831 17 C 7.131197 4.677842 4.788186 3.907555 4.703202 18 C 6.748953 4.323429 4.268405 3.664018 4.341319 19 C 10.749078 8.951660 8.956790 8.912117 9.223847 20 C 7.575500 5.321905 5.293567 4.924093 5.454716 21 C 8.617326 6.415099 6.567772 6.147256 6.737372 22 C 9.560685 7.496861 7.636834 7.343875 7.847971 23 C 9.590426 7.661748 7.659029 7.540666 7.903458 24 C 8.667862 6.775631 6.601815 6.586680 6.847678 25 C 7.620516 5.559764 5.335679 5.223368 5.545584 26 C 3.230666 2.515363 1.519746 2.534873 3.010697 27 C 3.776746 3.586619 2.533285 3.620661 3.668462 28 C 4.354511 4.722258 3.805628 4.769915 4.680903 29 C 4.495240 5.077407 4.348586 5.129287 5.144579 30 C 4.035591 4.383740 3.844148 4.430187 4.698636 31 C 3.376919 3.098868 2.555498 3.131758 3.666758 32 H 3.128369 4.465850 5.144202 6.644248 7.571315 33 H 1.081910 2.840224 3.645370 4.763760 5.881282 34 H 4.590601 2.647070 1.926561 2.488382 3.037037 35 H 4.741620 2.757416 2.164850 1.094093 2.150935 36 H 8.008544 5.616502 5.839523 4.943716 5.714620 37 H 8.840463 6.600323 6.875017 6.320317 7.013322 38 H 10.419728 8.381936 8.611265 8.278812 8.822205 39 H 8.930972 7.213337 6.930824 7.059438 7.193914 40 H 7.022302 5.025642 4.586471 4.590362 4.785993 41 H 4.208256 3.834603 2.731381 3.861610 3.798489 42 H 5.312113 6.124128 5.432036 6.180608 6.113257 43 H 4.591902 5.059231 4.691969 5.108024 5.425205 44 H 2.676235 1.092015 2.189848 2.726819 4.172701 45 H 3.301441 1.092453 2.173539 2.811240 4.205100 46 H 6.127273 4.195247 2.776624 2.165514 1.092579 47 H 6.780389 4.702130 3.504938 2.169965 1.092194 48 H 5.800381 4.235513 2.808203 2.170195 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.429536 0.000000 18 C 2.226708 1.375381 0.000000 19 C 7.732966 6.604925 5.691952 0.000000 20 C 3.590176 2.532406 1.463473 4.228529 0.000000 21 C 4.722938 3.010237 2.498896 3.713523 1.404444 22 C 5.977396 4.391286 3.769075 2.450395 2.425931 23 C 6.326058 5.206867 4.268955 1.423001 2.805529 24 C 5.536992 4.951686 3.760830 2.450107 2.426227 25 C 4.153367 3.776053 2.485041 3.714500 1.403815 26 C 3.855147 6.213659 5.755840 10.338010 6.780188 27 C 4.880282 7.236915 6.582843 10.617292 7.421776 28 C 6.132640 8.524389 7.934148 11.963838 8.802941 29 C 6.574022 8.959904 8.562182 12.989665 9.579278 30 C 5.857235 8.162593 7.950815 12.771688 9.099040 31 C 4.510319 6.794984 6.589970 11.512056 7.759499 32 H 6.985296 8.344225 7.558574 9.844962 7.824325 33 H 5.586458 7.358545 7.146581 11.535336 8.123693 34 H 2.479710 4.236106 3.231678 7.154663 3.844815 35 H 2.115113 4.248184 4.326973 9.799656 5.695839 36 H 3.488309 1.080464 2.219169 6.601150 2.938406 37 H 4.833614 2.704924 2.726199 4.579356 2.163803 38 H 6.867084 5.048073 4.643127 2.673725 3.409269 39 H 6.177771 5.896160 4.631202 2.673636 3.409669 40 H 3.770557 4.056077 2.686938 4.589499 2.152459 41 H 4.912032 7.163241 6.328705 9.881486 6.983801 42 H 7.639058 10.027286 9.640604 14.016381 10.653139 43 H 6.496747 8.706396 8.639688 13.648537 9.860644 44 H 3.175600 4.813590 4.766534 9.730188 5.919657 45 H 2.601262 3.893943 3.487922 8.007405 4.398165 46 H 2.768584 4.831508 4.180208 8.524966 5.055228 47 H 2.706872 4.546410 4.401967 9.386265 5.560484 48 H 3.437331 5.732854 5.396655 10.200986 6.502573 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789345 2.428568 1.403556 0.000000 25 C 2.415309 2.789615 2.413223 1.384701 0.000000 26 C 8.075747 9.124961 9.076425 7.948688 6.725512 27 C 8.775971 9.696199 9.451402 8.210724 7.110000 28 C 10.157568 11.081734 10.818637 9.559783 8.480562 29 C 10.894324 11.917108 11.782590 10.581593 9.422715 30 C 10.347233 11.466312 11.492906 10.387671 9.143568 31 C 8.985400 10.125008 10.207534 9.151313 7.877567 32 H 8.773049 9.316070 8.995051 8.068783 7.443954 33 H 9.158064 10.194693 10.319771 9.416792 8.288198 34 H 5.203750 6.090565 5.911130 4.758356 3.563590 35 H 6.809974 8.078743 8.404699 7.536448 6.159308 36 H 2.898495 4.226826 5.275148 5.303151 4.311920 37 H 1.085371 2.131107 3.391109 3.874618 3.404305 38 H 2.145933 1.084650 2.159882 3.410881 3.874248 39 H 3.874139 3.411155 2.158706 1.084806 2.147348 40 H 3.397391 3.874119 3.396936 2.142096 1.084530 41 H 8.357649 9.164146 8.786247 7.491112 6.490722 42 H 11.973669 12.987457 12.827179 11.607225 10.468564 43 H 11.059078 12.229717 12.341679 11.285485 10.010086 44 H 6.914995 8.088206 8.403231 7.609540 6.351139 45 H 5.411752 6.482716 6.712452 5.927961 4.736750 46 H 6.400252 7.381271 7.267813 6.119633 4.899612 47 H 6.737630 7.886108 8.053747 7.104178 5.806524 48 H 7.803729 8.900425 8.903561 7.793027 6.518585 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408526 1.386508 0.000000 29 C 2.829092 2.431991 1.386587 0.000000 30 C 2.446431 2.789014 2.382203 1.390802 0.000000 31 C 1.395570 2.379885 2.720633 2.394714 1.385389 32 H 5.276238 5.161521 5.799357 6.486234 6.572412 33 H 3.237246 3.959870 4.342012 4.148695 3.449346 34 H 3.190593 3.605853 4.991555 5.875515 5.632452 35 H 2.739009 4.012788 4.964544 5.022871 4.075816 36 H 7.257824 8.306952 9.587738 9.987440 9.140972 37 H 8.386980 9.224553 10.588899 11.210671 10.540943 38 H 10.113383 10.729982 12.116446 12.920741 12.423055 39 H 8.166087 8.245053 9.545695 10.662326 10.609107 40 H 5.883501 6.151235 7.504542 8.500468 8.315299 41 H 2.149366 1.082541 2.147425 3.406383 3.871426 42 H 3.912609 3.407814 2.148997 1.083723 2.163926 43 H 3.413104 3.872393 3.379951 2.163960 1.083935 44 H 2.834928 4.101572 5.059944 5.122546 4.173250 45 H 3.455696 4.440752 5.671081 6.125058 5.453816 46 H 3.357651 3.691801 4.798742 5.524373 5.308727 47 H 4.012086 4.722085 5.650156 5.994709 5.455053 48 H 2.671753 3.166708 3.932223 4.287436 3.932474 31 32 33 34 35 31 C 0.000000 32 H 6.000774 0.000000 33 H 2.923050 4.162231 0.000000 34 H 4.430171 5.225991 5.154794 0.000000 35 H 2.810019 7.076231 4.531206 3.499509 0.000000 36 H 7.776815 9.175118 8.217264 5.276459 5.188271 37 H 9.160537 9.259881 9.287467 5.751989 6.831249 38 H 11.067432 10.156245 11.038493 7.126864 8.952520 39 H 9.445868 8.047599 9.738845 5.017408 8.070584 40 H 7.104880 6.889658 7.692793 2.721072 5.607752 41 H 3.369405 4.940464 4.623988 3.169186 4.499344 42 H 3.388707 7.187777 4.909578 6.929346 6.028652 43 H 2.136614 7.326143 3.800961 6.553441 4.552897 44 H 2.908966 5.168881 2.592325 3.588432 2.497126 45 H 4.138449 4.677318 3.749759 2.459637 3.185341 46 H 4.312900 7.396845 6.328446 2.594139 3.060688 47 H 4.467295 8.583877 6.732874 3.864838 2.512397 48 H 3.138288 7.669114 5.716271 3.690471 2.475612 36 37 38 39 40 36 H 0.000000 37 H 2.232669 0.000000 38 H 4.672690 2.455109 0.000000 39 H 6.326012 4.959391 4.306412 0.000000 40 H 4.797509 4.301234 4.958762 2.472262 0.000000 41 H 8.238395 8.917382 10.220604 7.420613 5.482213 42 H 11.050318 12.293448 13.995680 11.649304 9.528079 43 H 9.631175 11.167799 13.153426 11.561231 9.227568 44 H 5.672586 6.939917 8.910833 8.130691 5.894929 45 H 4.785084 5.590100 7.338846 6.455857 4.359403 46 H 5.856996 6.833593 8.400759 6.352574 4.038848 47 H 5.456361 6.915166 8.804878 7.531212 5.173983 48 H 6.741458 8.084688 9.886871 8.059635 5.687864 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954898 2.522264 0.000000 44 H 4.573024 6.127001 4.639985 0.000000 45 H 4.490950 7.181869 6.121842 1.771945 0.000000 46 H 3.505424 6.486722 6.153281 4.706704 4.368507 47 H 4.873509 6.913739 6.051626 4.832051 4.888921 48 H 3.492808 5.189399 4.654031 4.425675 4.771566 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397870 0.0703638 0.0647099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2279747723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000494 0.000186 -0.000264 Rot= 1.000000 0.000003 0.000016 0.000016 Ang= 0.00 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1317 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2942 2731. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902029 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013631 -0.000010051 -0.000068148 2 9 -0.000003447 -0.000000522 0.000000029 3 9 -0.000000359 -0.000001099 -0.000002698 4 8 -0.000046541 -0.000045799 0.000071594 5 7 -0.000158872 0.000255697 0.000244708 6 7 0.000038264 -0.000074146 -0.000127977 7 7 0.000007740 -0.000012506 -0.000020286 8 7 0.000001446 0.000036036 0.000029601 9 7 0.030599680 -0.020912999 0.029101927 10 6 0.000008797 -0.000021174 -0.000033057 11 6 0.000008752 -0.000022857 -0.000031853 12 6 0.000008977 -0.000077295 -0.000141433 13 6 0.000026121 -0.000006723 0.000000429 14 6 -0.000021290 -0.000012551 -0.000092172 15 6 -0.000032193 0.000015659 -0.000013617 16 6 -0.000034063 0.000038865 -0.000011560 17 6 0.000049490 -0.000028564 -0.000001156 18 6 -0.000074814 0.000027624 -0.000008543 19 6 -0.029762884 0.020348064 -0.028312701 20 6 0.000134338 -0.000080524 0.000115384 21 6 -0.000089602 0.000095031 -0.000229059 22 6 0.000597297 -0.000235745 -0.000199401 23 6 -0.001014621 0.000696179 -0.000983617 24 6 -0.000120764 -0.000088203 0.000662618 25 6 -0.000218078 0.000121689 -0.000069474 26 6 0.000102310 -0.000014963 0.000006533 27 6 -0.000035153 -0.000054261 -0.000023291 28 6 -0.000004194 0.000001257 0.000000632 29 6 0.000000600 0.000001586 0.000000169 30 6 -0.000004217 -0.000000684 0.000000461 31 6 0.000030100 0.000043789 0.000015958 32 1 -0.000001543 0.000004731 0.000003915 33 1 -0.000005847 0.000012351 0.000019284 34 1 -0.000001999 0.000008242 0.000019349 35 1 0.000008145 0.000028556 0.000035261 36 1 0.000008921 0.000004836 0.000000720 37 1 -0.000022047 0.000009000 -0.000018796 38 1 0.000001404 -0.000004075 0.000024114 39 1 0.000022760 -0.000010056 -0.000005423 40 1 -0.000019068 0.000009085 -0.000015221 41 1 0.000002293 0.000005513 0.000002435 42 1 -0.000003707 -0.000002234 -0.000001178 43 1 -0.000000819 0.000001891 0.000001066 44 1 -0.000059097 -0.000088488 0.000043041 45 1 0.000092520 0.000043653 0.000010406 46 1 -0.000006211 -0.000006655 0.000009040 47 1 -0.000006580 0.000005752 -0.000005171 48 1 0.000011689 -0.000002911 -0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.030599680 RMS 0.005481003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122428 RMS 0.002924061 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314950 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00004 0.00000 -0.00004 -0.00004 3.29229 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56942 0.00000 0.00000 0.00000 0.00000 2.56942 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54788 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R9 2.73374 0.00000 0.00000 0.00000 0.00000 2.73374 R10 2.50680 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50113 0.00000 0.00000 0.00000 0.00000 2.50114 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92983 0.00000 0.00000 0.00000 0.00000 2.92983 R19 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87190 0.00000 0.00000 0.00000 0.00000 2.87190 R23 2.88796 -0.00000 0.00000 -0.00000 -0.00000 2.88796 R24 2.83485 0.00000 0.00000 0.00000 0.00000 2.83485 R25 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85582 -0.00001 0.00000 -0.00001 -0.00001 1.85581 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12155 0.00000 0.00000 0.00000 0.00000 2.12156 A5 2.24267 -0.00001 0.00000 -0.00001 -0.00001 2.24266 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13700 A14 2.21354 0.00000 0.00000 0.00000 0.00000 2.21354 A15 1.96386 0.00001 0.00000 0.00001 0.00001 1.96387 A16 1.88191 -0.00001 0.00000 -0.00001 -0.00001 1.88190 A17 1.88097 0.00001 0.00000 0.00001 0.00001 1.88098 A18 1.93280 0.00000 0.00000 0.00000 0.00000 1.93281 A19 1.90998 -0.00001 0.00000 -0.00001 -0.00001 1.90997 A20 1.89225 -0.00000 0.00000 -0.00000 -0.00000 1.89225 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86518 -0.00000 0.00000 -0.00000 -0.00000 1.86518 A24 1.90619 -0.00001 0.00000 -0.00001 -0.00001 1.90618 A25 1.92030 0.00001 0.00000 0.00001 0.00001 1.92031 A26 1.93041 0.00000 0.00000 0.00001 0.00001 1.93042 A27 1.93868 0.00001 0.00000 0.00001 0.00001 1.93868 A28 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A29 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A30 1.92341 0.00001 0.00000 0.00001 0.00001 1.92342 A31 1.90406 -0.00000 0.00000 -0.00000 -0.00000 1.90406 A32 1.88876 0.00000 0.00000 0.00000 0.00000 1.88877 A33 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98744 -0.00001 0.00000 -0.00002 -0.00002 1.98742 A40 2.14110 0.00002 0.00000 0.00002 0.00002 2.14112 A41 2.15464 -0.00001 0.00000 -0.00001 -0.00001 2.15463 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10153 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09679 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07477 0.00004 0.00000 0.00004 0.00004 2.07481 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09237 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11069 -0.00002 0.00000 -0.00002 -0.00002 2.11067 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09179 0.00003 0.00000 0.00004 0.00004 2.09183 A66 2.10469 -0.00000 0.00000 -0.00000 -0.00000 2.10469 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A81 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13881 -0.00001 0.00000 -0.00001 -0.00001 3.13880 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12050 D5 1.24641 -0.00002 0.00000 -0.00002 -0.00002 1.24639 D6 -0.85514 -0.00000 0.00000 -0.00000 -0.00000 -0.85515 D7 -2.95534 -0.00001 0.00000 -0.00001 -0.00001 -2.95534 D8 0.00736 0.00001 0.00000 0.00001 0.00001 0.00737 D9 3.06197 -0.00007 0.00000 -0.00008 -0.00008 3.06190 D10 -0.00915 -0.00001 0.00000 -0.00001 -0.00001 -0.00916 D11 -3.13314 -0.00002 0.00000 -0.00002 -0.00002 -3.13316 D12 -3.05601 0.00008 0.00000 0.00008 0.00008 -3.05593 D13 0.10317 0.00007 0.00000 0.00007 0.00007 0.10325 D14 -1.42426 0.00011 0.00000 0.00012 0.00012 -1.42415 D15 2.72237 0.00010 0.00000 0.00011 0.00011 2.72248 D16 0.68304 0.00011 0.00000 0.00011 0.00011 0.68315 D17 1.61266 0.00001 0.00000 0.00001 0.00001 1.61267 D18 -0.52390 0.00001 0.00000 0.00001 0.00001 -0.52389 D19 -2.56323 0.00001 0.00000 0.00001 0.00001 -2.56322 D20 -0.00356 -0.00001 0.00000 -0.00001 -0.00001 -0.00356 D21 3.12889 -0.00001 0.00000 -0.00001 -0.00001 3.12888 D22 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D23 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D24 0.00637 0.00001 0.00000 0.00001 0.00001 0.00637 D25 3.12941 0.00001 0.00000 0.00001 0.00001 3.12942 D26 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D27 3.13977 0.00001 0.00000 0.00001 0.00001 3.13978 D28 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 1.12946 0.00010 0.00000 0.00010 0.00010 1.12956 D31 -3.03979 0.00009 0.00000 0.00009 0.00009 -3.03969 D32 -0.91780 0.00009 0.00000 0.00010 0.00010 -0.91770 D33 -3.04613 0.00010 0.00000 0.00010 0.00010 -3.04603 D34 -0.93220 0.00008 0.00000 0.00009 0.00009 -0.93211 D35 1.18979 0.00009 0.00000 0.00010 0.00010 1.18989 D36 -0.96110 0.00009 0.00000 0.00009 0.00009 -0.96101 D37 1.15284 0.00008 0.00000 0.00008 0.00008 1.15292 D38 -3.00836 0.00008 0.00000 0.00009 0.00009 -3.00827 D39 -1.00618 -0.00001 0.00000 -0.00001 -0.00001 -1.00619 D40 1.13246 -0.00001 0.00000 -0.00001 -0.00001 1.13245 D41 -3.09132 -0.00001 0.00000 -0.00001 -0.00001 -3.09134 D42 -3.11291 -0.00001 0.00000 -0.00001 -0.00001 -3.11292 D43 -0.97427 -0.00000 0.00000 -0.00000 -0.00000 -0.97427 D44 1.08513 -0.00001 0.00000 -0.00001 -0.00001 1.08512 D45 1.05441 -0.00002 0.00000 -0.00002 -0.00002 1.05440 D46 -3.09013 -0.00001 0.00000 -0.00001 -0.00001 -3.09014 D47 -1.03073 -0.00002 0.00000 -0.00002 -0.00002 -1.03075 D48 -0.00836 0.00004 0.00000 0.00004 0.00004 -0.00832 D49 -3.11738 0.00004 0.00000 0.00004 0.00004 -3.11735 D50 2.06955 0.00005 0.00000 0.00005 0.00005 2.06959 D51 -1.03948 0.00004 0.00000 0.00005 0.00005 -1.03943 D52 -2.10616 0.00004 0.00000 0.00004 0.00004 -2.10611 D53 1.06801 0.00004 0.00000 0.00004 0.00004 1.06805 D54 1.01821 0.00000 0.00000 0.00000 0.00000 1.01822 D55 3.11467 0.00000 0.00000 0.00000 0.00000 3.11467 D56 -1.07482 0.00000 0.00000 0.00000 0.00000 -1.07481 D57 -1.12202 0.00001 0.00000 0.00001 0.00001 -1.12200 D58 0.97444 0.00001 0.00000 0.00001 0.00001 0.97445 D59 3.06814 0.00001 0.00000 0.00001 0.00001 3.06815 D60 3.08981 0.00001 0.00000 0.00001 0.00001 3.08982 D61 -1.09692 0.00001 0.00000 0.00001 0.00001 -1.09692 D62 0.99678 0.00001 0.00000 0.00001 0.00001 0.99679 D63 2.26812 0.00003 0.00000 0.00003 0.00003 2.26816 D64 -0.87634 0.00002 0.00000 0.00003 0.00003 -0.87631 D65 -1.86749 0.00004 0.00000 0.00004 0.00004 -1.86745 D66 1.27123 0.00003 0.00000 0.00003 0.00003 1.27126 D67 0.21321 0.00004 0.00000 0.00004 0.00004 0.21325 D68 -2.93126 0.00003 0.00000 0.00003 0.00003 -2.93123 D69 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D70 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D71 3.11514 0.00000 0.00000 0.00000 0.00000 3.11514 D72 -0.01745 0.00000 0.00000 0.00000 0.00000 -0.01745 D73 3.00784 0.00000 0.00000 0.00000 0.00000 3.00785 D74 -0.13455 0.00000 0.00000 0.00000 0.00000 -0.13455 D75 -0.14321 0.00000 0.00000 0.00001 0.00001 -0.14321 D76 2.99758 0.00000 0.00000 0.00000 0.00000 2.99759 D77 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D78 -0.01611 0.00000 0.00000 0.00000 0.00000 -0.01611 D79 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D80 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D81 -3.13785 0.00000 0.00000 0.00000 0.00000 -3.13785 D82 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D83 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D84 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.12795 -0.00000 0.00000 -0.00000 -0.00000 -3.12796 D88 0.00853 -0.00000 0.00000 -0.00000 -0.00000 0.00853 D89 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D90 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D91 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D92 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D102 0.02315 -0.00000 0.00000 -0.00000 -0.00000 0.02314 D103 -0.00539 0.00000 0.00000 0.00000 0.00000 -0.00539 D104 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13388 D105 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D106 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D107 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D108 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00598 D109 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00247 0.00000 0.00000 0.00000 0.00000 0.00248 D112 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D117 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D118 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D119 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D120 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D121 3.11554 0.00000 0.00000 0.00000 0.00000 3.11554 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D123 -0.02107 0.00000 0.00000 0.00000 0.00000 -0.02107 D124 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031582 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.613229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898515 8.117759 6.742662 2 9 0 -1.892620 10.873504 2.933134 3 9 0 2.410192 9.413699 -0.036479 4 8 0 1.157399 8.360357 4.467541 5 7 0 1.097398 11.263895 4.974055 6 7 0 2.326383 11.018485 5.499025 7 7 0 2.368671 12.871671 4.177785 8 7 0 -0.471031 7.314069 6.520438 9 7 0 3.596158 3.989888 12.066681 10 6 0 3.041081 12.013101 4.989450 11 6 0 1.147728 12.360884 4.190574 12 6 0 -0.010492 10.357804 5.184603 13 6 0 0.017063 9.150156 4.212715 14 6 0 -1.284358 8.305573 4.404488 15 6 0 -1.282684 7.078757 3.493199 16 6 0 -1.427940 7.886200 5.837639 17 6 0 -2.152202 7.396413 8.104401 18 6 0 -0.858322 7.031862 7.813521 19 6 0 2.832566 4.511874 11.339863 20 6 0 0.085695 6.388411 8.728268 21 6 0 -0.214382 6.229959 10.090998 22 6 0 0.679297 5.615449 10.949840 23 6 0 1.908263 5.143433 10.460218 24 6 0 2.221317 5.299065 9.101180 25 6 0 1.317754 5.914380 8.251053 26 6 0 0.130851 9.639042 2.778257 27 6 0 1.231493 9.289711 1.993885 28 6 0 1.335818 9.768436 0.696834 29 6 0 0.380333 10.596664 0.127880 30 6 0 -0.719048 10.956332 0.900105 31 6 0 -0.821026 10.477213 2.196002 32 1 0 4.091176 12.123777 5.223329 33 1 0 0.278134 12.746213 3.674961 34 1 0 0.996610 7.913476 5.318487 35 1 0 -2.136700 8.941433 4.147118 36 1 0 -2.702249 7.267965 9.025458 37 1 0 -1.153847 6.600101 10.489054 38 1 0 0.437697 5.500422 12.000979 39 1 0 3.169888 4.934643 8.721386 40 1 0 1.557713 6.029094 7.199635 41 1 0 2.000609 8.647404 2.403519 42 1 0 0.497383 10.951067 -0.889545 43 1 0 -1.494629 11.606491 0.511926 44 1 0 -0.934918 10.927258 5.067753 45 1 0 0.044847 9.997032 6.214280 46 1 0 -0.409134 6.455202 3.697696 47 1 0 -2.181477 6.478792 3.651633 48 1 0 -1.253303 7.378590 2.442472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808166 0.000000 3 F 8.707387 5.428058 0.000000 4 O 4.656766 4.239449 4.792203 0.000000 5 N 5.384558 3.641149 5.500191 2.947998 0.000000 6 N 6.104130 4.940121 5.764041 3.081579 1.358758 7 N 7.544635 4.868309 5.451542 4.680074 2.198892 8 N 2.566706 5.249689 7.463447 2.821504 4.522432 9 N 9.357631 12.685918 13.315806 9.099201 10.462328 10 C 7.316163 5.465210 5.693406 4.142848 2.083135 11 C 6.394477 3.610702 5.305439 4.010115 1.348984 12 C 3.973163 2.979507 5.831873 2.422384 1.446635 13 C 3.995881 2.873002 4.883869 1.410349 2.492921 14 C 2.847426 3.021445 5.882162 2.443186 3.840421 15 C 3.774844 3.884043 5.616753 2.923328 5.037173 16 C 1.742204 4.192381 7.181210 2.964115 4.304873 17 C 1.712208 6.236950 9.547712 5.010928 5.942759 18 C 2.547214 6.296519 8.830562 4.125968 5.458710 19 C 8.184250 11.552956 12.394654 8.052690 9.440556 20 C 3.979798 7.590347 9.559103 4.815695 6.236025 21 C 4.688252 8.695631 10.935738 6.167953 7.296875 22 C 6.063220 9.926201 11.752527 7.055728 8.233453 23 C 6.765498 10.194970 11.343180 6.842848 8.259270 24 C 6.302406 9.275970 10.023108 5.654559 7.339997 25 C 4.990696 7.948564 9.062110 4.508157 6.277307 26 C 5.216117 2.375356 3.628899 2.354255 2.897566 27 C 6.401666 3.626385 2.350975 2.643513 3.577261 28 C 7.563488 4.079831 1.348283 4.028989 4.537385 29 C 7.787885 3.621106 2.355153 4.943436 4.944168 30 C 6.851500 2.348902 3.612346 4.794449 4.471145 31 C 5.527667 1.359678 4.068882 3.681729 3.466525 32 H 8.198313 6.527940 6.151082 4.831314 3.124779 33 H 6.397224 2.961338 5.424583 4.542799 2.134503 34 H 4.152350 4.774863 5.737991 0.974507 3.369585 35 H 2.827658 2.294827 6.196753 3.360269 4.066576 36 H 2.443732 7.125434 10.623555 6.071640 6.842414 37 H 4.402568 8.712042 11.463226 6.685730 7.565335 38 H 6.755047 10.794730 12.810342 8.090111 9.112106 39 H 7.132537 9.716116 9.866067 5.820724 7.641802 40 H 4.942602 7.319571 8.033904 3.613776 5.706859 41 H 6.565829 4.515888 2.590087 2.248018 3.777496 42 H 8.821018 4.508992 2.598088 5.987134 5.902516 43 H 7.277652 2.560842 4.511842 5.763465 5.171709 44 H 3.815012 2.340231 6.287591 3.365565 2.062137 45 H 3.531888 3.909975 6.708735 2.639617 2.061787 46 H 4.270004 4.722994 5.535826 2.583854 5.198294 47 H 3.571389 4.462417 6.580218 3.918429 5.949540 48 H 4.663125 3.586627 4.869092 3.297917 5.199068 6 7 8 9 10 6 N 0.000000 7 N 2.276348 0.000000 8 N 4.753052 6.666248 0.000000 9 N 9.702968 11.942674 7.638914 0.000000 10 C 1.326545 1.359440 6.062982 10.712947 0.000000 11 C 2.214341 1.323544 5.789558 11.751656 2.084212 12 C 2.448743 3.604668 3.355722 10.045957 3.477095 13 C 3.237005 4.402381 2.989152 10.055996 4.236090 14 C 4.647080 5.851945 2.474232 10.057523 5.726899 15 C 5.707027 6.881781 3.142981 10.336770 6.729150 16 C 4.901103 6.482615 1.307373 8.900773 6.141896 17 C 6.321796 8.113880 2.311289 7.768379 7.614914 18 C 5.602892 7.598383 1.379021 6.869160 6.927731 19 C 8.758287 11.018020 6.480194 1.176353 9.830545 20 C 6.073408 8.243272 2.457906 5.405669 7.372259 21 C 7.104342 9.260161 3.740329 4.841637 8.370696 22 C 7.849654 10.068141 4.881410 3.521060 9.057274 23 C 7.700941 9.970286 5.088671 2.600072 8.854655 24 C 6.760053 9.033598 4.239010 3.521126 7.915593 25 C 5.885820 8.130180 2.855506 4.842913 7.127574 26 C 3.758431 4.173297 4.446536 11.410351 4.358322 27 C 4.058749 4.346611 5.224119 11.625014 4.434509 28 C 5.060127 4.776387 6.572897 12.952767 5.135465 29 C 5.728372 5.052809 7.236369 14.018772 5.720205 30 C 5.516210 4.893436 6.701920 13.850803 5.654916 31 C 4.594466 4.453657 5.369238 12.610598 5.007811 32 H 2.100518 2.149310 6.754962 10.641271 1.081503 33 H 3.241539 2.153814 6.177877 12.573919 3.146301 34 H 3.382598 5.269483 1.989458 8.227412 4.592935 35 H 5.104988 5.978802 3.324967 10.959147 6.078987 36 H 7.196476 8.978623 3.354935 7.724296 8.472987 37 H 7.518943 9.569370 4.089731 5.644880 8.783145 38 H 8.734504 10.920913 5.843923 3.501700 9.917365 39 H 6.936011 9.180559 4.874642 3.502180 8.003031 40 H 5.327002 7.523967 2.495650 5.657009 6.549323 41 H 3.912840 4.596512 4.983554 10.845042 4.370073 42 H 6.645571 5.733086 8.311042 15.030775 6.493143 43 H 6.310074 5.473965 7.454854 14.745884 6.386409 44 H 3.290957 3.935287 3.921813 10.846323 4.122348 45 H 2.600070 4.220311 2.749209 9.107588 3.813419 46 H 5.617062 7.008406 2.951161 9.600002 6.668047 47 H 6.659014 7.864450 3.442870 10.506604 7.726153 48 H 5.950253 6.804700 4.152821 11.297166 6.812307 11 12 13 14 15 11 C 0.000000 12 C 2.518312 0.000000 13 C 3.404066 1.550399 0.000000 14 C 4.733534 2.538299 1.563264 0.000000 15 C 5.856116 3.902751 2.549066 1.528244 0.000000 16 C 5.419380 2.923087 2.515153 1.500137 2.483841 17 C 7.131167 4.677817 4.788167 3.907567 4.703207 18 C 6.748959 4.323414 4.268403 3.664062 4.341367 19 C 10.749789 8.952379 8.957508 8.912948 9.224658 20 C 7.575554 5.321926 5.293597 4.924189 5.454814 21 C 8.617342 6.415090 6.567748 6.147310 6.737409 22 C 9.560752 7.496912 7.636855 7.344000 7.848066 23 C 9.590539 7.661814 7.659096 7.540811 7.903606 24 C 8.668098 6.775794 6.602024 6.586939 6.847976 25 C 7.620617 5.559799 5.335749 5.223491 5.545740 26 C 3.230650 2.515373 1.519746 2.534874 3.010695 27 C 3.776845 3.586646 2.533283 3.620641 3.668425 28 C 4.354582 4.722285 3.805628 4.769904 4.680874 29 C 4.495204 5.077426 4.348590 5.129295 5.144576 30 C 4.035444 4.383744 3.844154 4.430214 4.698660 31 C 3.376763 3.098864 2.555505 3.131789 3.666790 32 H 3.128369 4.465853 5.144139 6.644212 7.571259 33 H 1.081910 2.840215 3.645403 4.763703 5.881262 34 H 4.590692 2.647058 1.926557 2.488363 3.037041 35 H 4.741519 2.757397 2.164847 1.094094 2.150933 36 H 8.008510 5.616478 5.839502 4.943724 5.714618 37 H 8.840515 6.600362 6.875044 6.320412 7.013395 38 H 10.419813 8.382005 8.611303 8.278951 8.822312 39 H 8.931206 7.213482 6.931015 7.059680 7.194203 40 H 7.022399 5.025668 4.586536 4.590487 4.786159 41 H 4.208433 3.834635 2.731375 3.861572 3.798430 42 H 5.312076 6.124147 5.432040 6.180617 6.113253 43 H 4.591689 5.059229 4.691976 5.108063 5.425245 44 H 2.676217 1.092014 2.189851 2.726767 4.172664 45 H 3.301444 1.092453 2.173530 2.811257 4.205110 46 H 6.127301 4.195248 2.776628 2.165513 1.092579 47 H 6.780344 4.702117 3.504936 2.169963 1.092194 48 H 5.800350 4.235514 2.808209 2.170201 1.093064 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226762 1.375367 0.000000 19 C 7.733851 6.605807 5.692809 0.000000 20 C 3.590293 2.532481 1.463544 4.229316 0.000000 21 C 4.723020 3.010370 2.498921 3.714212 1.404345 22 C 5.977571 4.391553 3.769216 2.450829 2.425946 23 C 6.326236 5.207031 4.269094 1.423719 2.805597 24 C 5.537242 4.951778 3.760961 2.450510 2.426236 25 C 4.153490 3.776046 2.485057 3.715161 1.403713 26 C 3.855140 6.213657 5.755844 10.338676 6.780213 27 C 4.880254 7.236876 6.582808 10.617837 7.421746 28 C 6.132622 8.524366 7.934124 11.964354 8.802915 29 C 6.574026 8.959923 8.562193 12.990253 9.579295 30 C 5.857259 8.162649 7.950860 12.772374 9.099102 31 C 4.510345 6.795037 6.590019 11.512783 7.759571 32 H 6.985348 8.344359 7.558719 9.845667 7.824507 33 H 5.586375 7.358453 7.146539 11.536038 8.123705 34 H 2.479659 4.235999 3.231596 7.155320 3.844763 35 H 2.115116 4.248224 4.327033 9.800518 5.695954 36 H 3.488304 1.080461 2.219145 6.602021 2.938464 37 H 4.833719 2.705068 2.726212 4.579963 2.163711 38 H 6.867263 5.048334 4.643251 2.673892 3.409261 39 H 6.178002 5.896238 4.631308 2.673751 3.409653 40 H 3.770676 4.056061 2.686935 4.590065 2.152363 41 H 4.911982 7.163161 6.328632 9.881954 6.983724 42 H 7.639064 10.027310 9.640615 14.016944 10.653153 43 H 6.496786 8.706482 8.639757 13.649264 9.860733 44 H 3.175505 4.813510 4.766468 9.730902 5.919642 45 H 2.601263 3.893943 3.487910 8.008116 4.398175 46 H 2.768588 4.831481 4.180229 8.525717 5.055292 47 H 2.706887 4.546430 4.402037 9.387133 5.560617 48 H 3.437343 5.732868 5.396703 10.201762 6.502662 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404596 0.000000 24 C 2.789074 2.428059 1.403285 0.000000 25 C 2.415042 2.789344 2.413187 1.384830 0.000000 26 C 8.075718 9.124958 9.076465 7.948887 6.725574 27 C 8.775868 9.696094 9.451371 8.210885 7.110024 28 C 10.157473 11.081627 10.818596 9.559938 8.480584 29 C 10.894288 11.917076 11.782594 10.581772 9.422764 30 C 10.347260 11.466367 11.492968 10.387880 9.143647 31 C 8.985440 10.125087 10.207619 9.151532 7.877656 32 H 8.773205 9.316232 8.995294 8.069126 7.444165 33 H 9.158038 10.194733 10.319849 9.416996 8.288267 34 H 5.203613 6.090464 5.911146 4.758552 3.563631 35 H 6.810073 8.078924 8.404865 7.536702 6.159430 36 H 2.898675 4.227163 5.275320 5.303188 4.311881 37 H 1.085380 2.131263 3.391053 3.874355 3.404068 38 H 2.146033 1.084664 2.159619 3.410379 3.873991 39 H 3.873882 3.410652 2.158431 1.084819 2.147439 40 H 3.397152 3.873855 3.396864 2.142239 1.084536 41 H 8.357485 9.163963 8.786168 7.491245 6.490714 42 H 11.973629 12.987415 12.827171 11.607397 10.468609 43 H 11.059147 12.229823 12.341771 11.285706 10.010180 44 H 6.914968 8.088260 8.403273 7.609659 6.351132 45 H 5.411744 6.482770 6.712505 5.928077 4.736748 46 H 6.400232 7.381291 7.267927 6.119931 4.899764 47 H 6.737714 7.886267 8.053942 7.104499 5.806707 48 H 7.803759 8.900501 8.903689 7.793318 6.518732 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408528 1.386508 0.000000 29 C 2.829095 2.431991 1.386586 0.000000 30 C 2.446433 2.789013 2.382202 1.390802 0.000000 31 C 1.395571 2.379884 2.720633 2.394715 1.385390 32 H 5.276027 5.161301 5.799034 6.485834 6.572021 33 H 3.237326 3.960090 4.342245 4.148830 3.449329 34 H 3.190594 3.605852 4.991554 5.875517 5.632455 35 H 2.739019 4.012784 4.964552 5.022900 4.075862 36 H 7.257822 8.306913 9.587717 9.987464 9.141034 37 H 8.387014 9.224518 10.588879 11.210716 10.541050 38 H 10.113404 10.729900 12.116363 12.920737 12.423140 39 H 8.166266 8.245196 9.545826 10.662478 10.609288 40 H 5.883557 6.151249 7.504554 8.500508 8.315370 41 H 2.149365 1.082542 2.147425 3.406382 3.871425 42 H 3.912611 3.407814 2.148997 1.083723 2.163927 43 H 3.413106 3.872392 3.379951 2.163961 1.083935 44 H 2.834988 4.101653 5.060044 5.122648 4.173336 45 H 3.455693 4.440739 5.671074 6.125062 5.453829 46 H 3.357647 3.691757 4.798703 5.524360 5.308741 47 H 4.012085 4.722050 5.650129 5.994712 5.455086 48 H 2.671756 3.166674 3.932195 4.287435 3.932501 31 32 33 34 35 31 C 0.000000 32 H 6.000468 0.000000 33 H 2.922984 4.162230 0.000000 34 H 4.430176 5.226091 5.154874 0.000000 35 H 2.810066 7.076156 4.531082 3.499490 0.000000 36 H 7.776872 9.175278 8.217158 5.276351 5.188308 37 H 9.160648 9.260082 9.287471 5.751885 6.831396 38 H 11.067538 10.156440 11.038547 7.126774 8.952720 39 H 9.446063 8.047908 9.739059 5.017599 8.070821 40 H 7.104962 6.889803 7.692875 2.721111 5.607874 41 H 3.369404 4.940342 4.624253 3.169180 4.499324 42 H 3.388708 7.187339 4.909719 6.929347 6.028682 43 H 2.136615 7.325717 3.800848 6.553446 4.552956 44 H 2.909032 5.168896 2.592288 3.588391 2.497068 45 H 4.138462 4.677373 3.749742 2.459574 3.185372 46 H 4.312923 7.396830 6.328481 2.594156 3.060687 47 H 4.467332 8.583837 6.732814 3.864836 2.512391 48 H 3.138323 7.668992 5.716267 3.690485 2.475619 36 37 38 39 40 36 H 0.000000 37 H 2.232869 0.000000 38 H 4.673028 2.455244 0.000000 39 H 6.326045 4.959142 4.305892 0.000000 40 H 4.797468 4.301033 4.958511 2.472379 0.000000 41 H 8.238313 8.917282 10.220442 7.420731 5.482193 42 H 11.050347 12.293494 13.995668 11.649448 9.528114 43 H 9.631271 11.167952 13.153566 11.561423 9.227654 44 H 5.672505 6.939936 8.910906 8.130799 5.894924 45 H 4.785087 5.590142 7.338917 6.455946 4.359382 46 H 5.856962 6.833603 8.400788 6.352870 4.039013 47 H 5.456372 6.915277 8.805047 7.531526 5.174175 48 H 6.741468 8.084765 9.886964 8.059917 5.688018 41 42 43 44 45 41 H 0.000000 42 H 4.290783 0.000000 43 H 4.954897 2.522264 0.000000 44 H 4.573095 6.127108 4.640064 0.000000 45 H 4.490925 7.181874 6.121862 1.771944 0.000000 46 H 3.505354 6.486706 6.153309 4.706675 4.368507 47 H 4.873449 6.913742 6.051679 4.831993 4.888935 48 H 3.492757 5.189396 4.654073 4.425666 4.771580 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396342 0.0703129 0.0646576 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3497899119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000533 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2898 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2595 2477. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976658 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012426 -0.000041741 0.000009508 2 9 -0.000002748 -0.000002744 0.000001511 3 9 -0.000003060 -0.000000431 -0.000000481 4 8 -0.000054047 -0.000052142 0.000082435 5 7 -0.000159058 0.000252235 0.000243274 6 7 0.000040233 -0.000074970 -0.000126632 7 7 0.000003633 -0.000014121 -0.000020174 8 7 0.000013113 0.000029055 0.000005355 9 7 -0.010068026 0.006884810 -0.009580367 10 6 0.000007917 -0.000022981 -0.000031329 11 6 0.000009134 -0.000019714 -0.000033939 12 6 0.000011623 -0.000073108 -0.000140978 13 6 0.000035694 -0.000000149 0.000000781 14 6 -0.000023486 -0.000006744 -0.000096049 15 6 -0.000034072 0.000006321 -0.000009289 16 6 0.000033920 0.000004064 0.000012198 17 6 -0.000017909 0.000000598 -0.000001708 18 6 0.000026670 -0.000008979 0.000003470 19 6 0.009800541 -0.006695652 0.009318609 20 6 -0.000041120 0.000029748 -0.000037081 21 6 0.000030785 -0.000033789 0.000074874 22 6 -0.000192873 0.000079764 0.000066105 23 6 0.000335678 -0.000231395 0.000322583 24 6 0.000042913 0.000031446 -0.000218357 25 6 0.000075767 -0.000033208 0.000024115 26 6 0.000098870 -0.000015439 0.000002997 27 6 -0.000034017 -0.000055425 -0.000021394 28 6 -0.000001283 0.000000278 -0.000000491 29 6 -0.000000895 0.000002033 0.000001095 30 6 -0.000003018 -0.000001162 0.000000143 31 6 0.000029127 0.000044091 0.000016028 32 1 -0.000001830 0.000004441 0.000003979 33 1 -0.000006125 0.000012765 0.000019490 34 1 0.000010141 0.000016075 0.000004806 35 1 0.000007999 0.000028086 0.000037027 36 1 0.000001989 0.000007692 0.000004579 37 1 0.000006415 -0.000010550 0.000005857 38 1 0.000003527 0.000002620 -0.000007556 39 1 -0.000006728 0.000001601 -0.000000139 40 1 0.000006054 -0.000006484 0.000003969 41 1 0.000002365 0.000005749 0.000001289 42 1 -0.000003786 -0.000002216 -0.000000933 43 1 -0.000000734 0.000001695 0.000001354 44 1 -0.000058989 -0.000088221 0.000042924 45 1 0.000093795 0.000046386 0.000011620 46 1 -0.000006818 -0.000005895 0.000008793 47 1 -0.000005633 0.000005286 -0.000006550 48 1 0.000010779 0.000000423 0.000002676 ------------------------------------------------------------------- Cartesian Forces: Max 0.010068026 RMS 0.001804571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510584 RMS 0.000962720 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315904 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 0.00001 0.00000 0.00004 0.00004 3.29233 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56942 0.00000 0.00000 0.00000 0.00000 2.56942 R4 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66517 0.00000 0.00000 0.00000 0.00000 2.66518 R6 1.84155 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56768 0.00000 0.00000 0.00000 0.00000 2.56768 R8 2.54921 0.00000 0.00000 0.00000 0.00000 2.54922 R9 2.73374 -0.00000 0.00000 -0.00001 -0.00001 2.73374 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50114 -0.00000 0.00000 -0.00001 -0.00001 2.50113 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47054 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92983 0.00000 0.00000 0.00001 0.00001 2.92984 R19 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87190 -0.00000 0.00000 -0.00000 -0.00000 2.87190 R23 2.88796 -0.00000 0.00000 -0.00000 -0.00000 2.88796 R24 2.83485 0.00000 0.00000 0.00000 0.00000 2.83485 R25 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63725 -0.00000 0.00000 -0.00000 -0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85581 0.00000 0.00000 0.00001 0.00001 1.85582 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12156 0.00000 0.00000 0.00001 0.00001 2.12157 A5 2.24266 -0.00001 0.00000 -0.00003 -0.00003 2.24263 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13700 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A14 2.21354 0.00000 0.00000 0.00000 0.00000 2.21355 A15 1.96387 0.00000 0.00000 0.00001 0.00001 1.96388 A16 1.88190 -0.00001 0.00000 -0.00002 -0.00002 1.88188 A17 1.88098 0.00001 0.00000 0.00003 0.00003 1.88100 A18 1.93281 0.00000 0.00000 0.00002 0.00002 1.93282 A19 1.90997 -0.00001 0.00000 -0.00003 -0.00003 1.90994 A20 1.89225 -0.00000 0.00000 -0.00001 -0.00001 1.89225 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86518 -0.00000 0.00000 -0.00000 -0.00000 1.86518 A24 1.90618 -0.00000 0.00000 -0.00001 -0.00001 1.90617 A25 1.92031 0.00001 0.00000 0.00003 0.00003 1.92034 A26 1.93042 -0.00001 0.00000 -0.00002 -0.00002 1.93040 A27 1.93868 0.00000 0.00000 0.00001 0.00001 1.93869 A28 1.92614 0.00001 0.00000 0.00002 0.00002 1.92616 A29 1.88147 -0.00000 0.00000 -0.00002 -0.00002 1.88146 A30 1.92342 -0.00000 0.00000 -0.00001 -0.00001 1.92341 A31 1.90406 0.00000 0.00000 0.00001 0.00001 1.90407 A32 1.88877 -0.00001 0.00000 -0.00002 -0.00002 1.88875 A33 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98744 A40 2.14112 -0.00001 0.00000 -0.00003 -0.00003 2.14109 A41 2.15463 0.00001 0.00000 0.00002 0.00002 2.15465 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10153 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07083 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07477 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 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D121 3.11554 0.00000 0.00000 0.00000 0.00000 3.11555 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D123 -0.02107 0.00000 0.00000 0.00001 0.00001 -0.02106 D124 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031805 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.417991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897955 8.117136 6.743284 2 9 0 -1.892230 10.873403 2.933978 3 9 0 2.410016 9.413350 -0.036326 4 8 0 1.157877 8.360106 4.467902 5 7 0 1.097578 11.263835 4.974319 6 7 0 2.326892 11.018489 5.498551 7 7 0 2.368232 12.871815 4.177473 8 7 0 -0.470381 7.313704 6.520924 9 7 0 3.579327 4.001797 12.050212 10 6 0 3.041193 12.013234 4.988672 11 6 0 1.147354 12.360895 4.190898 12 6 0 -0.010031 10.357476 5.185168 13 6 0 0.017487 9.149875 4.213213 14 6 0 -1.283897 8.305243 4.405069 15 6 0 -1.282296 7.078481 3.493710 16 6 0 -1.427354 7.885777 5.838207 17 6 0 -2.151571 7.395794 8.104939 18 6 0 -0.857650 7.031394 7.813984 19 6 0 2.832898 4.511983 11.339711 20 6 0 0.086384 6.388013 8.728651 21 6 0 -0.213795 6.229467 10.091450 22 6 0 0.679775 5.615084 10.950275 23 6 0 1.909020 5.143163 10.460511 24 6 0 2.222182 5.298917 9.101232 25 6 0 1.318570 5.914142 8.251302 26 6 0 0.131115 9.638791 2.778753 27 6 0 1.231611 9.289391 1.994208 28 6 0 1.335780 9.768150 0.697157 29 6 0 0.380279 10.596477 0.128372 30 6 0 -0.718956 10.956211 0.900772 31 6 0 -0.820778 10.477056 2.196667 32 1 0 4.091406 12.124008 5.221977 33 1 0 0.277434 12.746159 3.675790 34 1 0 0.997207 7.913214 5.318855 35 1 0 -2.136273 8.941112 4.147829 36 1 0 -2.701584 7.267246 9.026005 37 1 0 -1.153316 6.599485 10.489466 38 1 0 0.438144 5.499983 12.001385 39 1 0 3.170778 4.934637 8.721403 40 1 0 1.558480 6.028969 7.199892 41 1 0 2.000739 8.647015 2.403708 42 1 0 0.497207 10.950902 -0.889060 43 1 0 -1.494541 11.606449 0.512732 44 1 0 -0.934613 10.926742 5.068647 45 1 0 0.045697 9.996641 6.214803 46 1 0 -0.408729 6.454915 3.698104 47 1 0 -2.181075 6.478505 3.652180 48 1 0 -1.252997 7.378379 2.443002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808254 0.000000 3 F 8.707343 5.428055 0.000000 4 O 4.656841 4.239427 4.792206 0.000000 5 N 5.384722 3.640657 5.500304 2.948175 0.000000 6 N 6.104608 4.939543 5.763527 3.081531 1.358759 7 N 7.544738 4.867388 5.451498 4.680259 2.198891 8 N 2.566721 5.249695 7.463426 2.821539 4.522612 9 N 9.330309 12.659488 13.294231 9.074674 10.438607 10 C 7.316538 5.464398 5.692836 4.142877 2.083133 11 C 6.394426 3.609925 5.305823 4.010381 1.348987 12 C 3.973280 2.979382 5.831981 2.422389 1.446631 13 C 3.995949 2.872980 4.883870 1.410351 2.492931 14 C 2.847422 3.021527 5.882082 2.443198 3.840408 15 C 3.774770 3.884168 5.616577 2.923364 5.037181 16 C 1.742228 4.192441 7.181157 2.964142 4.304980 17 C 1.712170 6.236975 9.547711 5.011026 5.943020 18 C 2.547170 6.296496 8.830556 4.126026 5.458954 19 C 8.183334 11.552094 12.394210 8.052050 9.440183 20 C 3.979676 7.590249 9.559118 4.815727 6.236278 21 C 4.688093 8.695555 10.935874 6.168095 7.297231 22 C 6.062935 9.926034 11.752700 7.055841 8.233772 23 C 6.765301 10.194796 11.343240 6.842829 8.259502 24 C 6.302228 9.275684 10.022914 5.654324 7.340054 25 C 4.990629 7.948424 9.062036 4.508069 6.277474 26 C 5.216148 2.375350 3.628896 2.354251 2.897470 27 C 6.401657 3.626382 2.350973 2.643514 3.577353 28 C 7.563465 4.079829 1.348281 4.028989 4.537392 29 C 7.787876 3.621106 2.355153 4.943433 4.943995 30 C 6.851520 2.348905 3.612345 4.794442 4.470818 31 C 5.527713 1.359679 4.068877 3.681719 3.466188 32 H 8.198815 6.527086 6.150162 4.831271 3.124778 33 H 6.396911 2.960565 5.425433 4.543136 2.134502 34 H 4.152453 4.774852 5.737979 0.974500 3.369784 35 H 2.827628 2.294938 6.196685 3.360274 4.066439 36 H 2.443705 7.125463 10.623562 6.071745 6.842698 37 H 4.402376 8.711933 11.463310 6.685853 7.565681 38 H 6.754752 10.794543 12.810511 8.090222 9.112437 39 H 7.132375 9.715827 9.865873 5.820471 7.641829 40 H 4.942544 7.319424 8.033804 3.613648 5.706963 41 H 6.565812 4.515883 2.590086 2.248028 3.777762 42 H 8.820998 4.508994 2.598087 5.987131 5.902337 43 H 7.277682 2.560848 4.511841 5.763456 5.171288 44 H 3.814840 2.340232 6.287897 3.365565 2.062118 45 H 3.532269 3.909999 6.708714 2.639480 2.061804 46 H 4.269935 4.723103 5.535669 2.583911 5.198404 47 H 3.571268 4.462553 6.580008 3.918472 5.949538 48 H 4.663054 3.586763 4.868864 3.297926 5.198994 6 7 8 9 10 6 N 0.000000 7 N 2.276350 0.000000 8 N 4.753464 6.666489 0.000000 9 N 9.681261 11.921576 7.611957 0.000000 10 C 1.326544 1.359442 6.063376 10.692897 0.000000 11 C 2.214344 1.323541 5.789665 11.728504 2.084211 12 C 2.448746 3.604647 3.355699 10.020328 3.477084 13 C 3.236845 4.402285 2.989159 10.030352 4.235913 14 C 4.647064 5.851788 2.474227 10.030892 5.726796 15 C 5.706951 6.881614 3.143018 10.310921 6.728986 16 C 4.901389 6.482675 1.307351 8.873622 6.142110 17 C 6.322485 8.114210 2.311329 7.741291 7.615555 18 C 5.603524 7.598753 1.379015 6.841845 6.928355 19 C 8.758414 11.018183 6.479353 1.149894 9.830964 20 C 6.074103 8.243769 2.457834 5.378424 7.373022 21 C 7.105248 9.260819 3.740329 4.815293 8.371693 22 C 7.850546 10.068856 4.881323 3.495706 9.058329 23 C 7.701632 9.970933 5.088531 2.572895 8.855547 24 C 6.760457 9.034020 4.238780 3.495832 7.916185 25 C 5.886316 8.130627 2.855403 4.816617 7.128192 26 C 3.757966 4.172955 4.446534 11.385333 4.357784 27 C 4.058305 4.346529 5.224105 11.601449 4.434041 28 C 5.059549 4.776117 6.572883 12.929663 5.134777 29 C 5.727671 5.052162 7.236362 13.994784 5.719281 30 C 5.515491 4.892549 6.701921 13.825668 5.653932 31 C 4.593845 4.452892 5.369243 12.585001 5.006990 32 H 2.100517 2.149310 6.755456 10.623432 1.081503 33 H 3.241540 2.153813 6.177830 12.549793 3.146300 34 H 3.382763 5.269742 1.989522 8.202297 4.593154 35 H 5.104879 5.978451 3.324941 10.932180 6.078743 36 H 7.197245 8.979003 3.354975 7.697975 8.473722 37 H 7.519886 9.569988 4.089723 5.619770 8.784152 38 H 8.735453 10.921664 5.843839 3.480514 9.918490 39 H 6.936295 9.180968 4.874434 3.481102 8.003538 40 H 5.327320 7.524311 2.495560 5.631949 6.549761 41 H 3.912584 4.596763 4.983535 10.822431 4.369898 42 H 6.644839 5.732399 8.311034 15.007140 6.492160 43 H 6.309314 5.472887 7.454860 14.720336 6.385327 44 H 3.290996 3.935262 3.921563 10.820016 4.122366 45 H 2.600200 4.220368 2.749218 9.081668 3.813534 46 H 5.617067 7.008417 2.951209 9.574972 6.668016 47 H 6.659002 7.864257 3.442924 10.480613 7.726029 48 H 5.949990 6.804375 4.152845 11.271696 6.811929 11 12 13 14 15 11 C 0.000000 12 C 2.518293 0.000000 13 C 3.404078 1.550405 0.000000 14 C 4.733409 2.538297 1.563270 0.000000 15 C 5.856037 3.902756 2.549077 1.528243 0.000000 16 C 5.419356 2.923108 2.515177 1.500138 2.483835 17 C 7.131258 4.677907 4.788230 3.907555 4.703165 18 C 6.749102 4.323420 4.268417 3.664025 4.341349 19 C 10.749512 8.951561 8.956761 8.912132 9.223962 20 C 7.575762 5.321860 5.293563 4.924104 5.454781 21 C 8.617635 6.415105 6.567796 6.147266 6.737409 22 C 9.561055 7.496837 7.636844 7.343887 7.848032 23 C 9.590820 7.661662 7.659007 7.540680 7.903561 24 C 8.668227 6.775496 6.601764 6.586694 6.847811 25 C 7.620815 5.559638 5.335631 5.223381 5.545707 26 C 3.230596 2.515406 1.519745 2.534859 3.010661 27 C 3.777127 3.586741 2.533287 3.620577 3.668290 28 C 4.354774 4.722368 3.805629 4.769845 4.680743 29 C 4.495075 5.077465 4.348586 5.129266 5.144507 30 C 4.034995 4.383732 3.844146 4.430224 4.698667 31 C 3.376292 3.098830 2.555495 3.131819 3.666829 32 H 3.128367 4.465845 5.143918 6.644109 7.571058 33 H 1.081909 2.840188 3.645498 4.763543 5.881198 34 H 4.590936 2.647040 1.926559 2.488399 3.037115 35 H 4.741200 2.757366 2.164842 1.094096 2.150940 36 H 8.008611 5.616583 5.839573 4.943715 5.714569 37 H 8.840751 6.600392 6.875073 6.320328 7.013321 38 H 10.420115 8.381939 8.611289 8.278824 8.822250 39 H 8.931351 7.213161 6.930747 7.059452 7.194075 40 H 7.022561 5.025467 4.586390 4.590377 4.786154 41 H 4.208945 3.834761 2.731385 3.861488 3.798253 42 H 5.311944 6.124189 5.432035 6.180586 6.113178 43 H 4.591047 5.059186 4.691965 5.108093 5.425290 44 H 2.676159 1.092013 2.189867 2.726644 4.172580 45 H 3.301444 1.092454 2.173517 2.811367 4.205185 46 H 6.127385 4.195272 2.776654 2.165510 1.092579 47 H 6.780205 4.702117 3.504947 2.169964 1.092194 48 H 5.800198 4.235500 2.808197 2.170194 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429537 0.000000 18 C 2.226708 1.375381 0.000000 19 C 7.732968 6.604927 5.691953 0.000000 20 C 3.590177 2.532407 1.463473 4.228530 0.000000 21 C 4.722940 3.010236 2.498896 3.713523 1.404445 22 C 5.977398 4.391285 3.769075 2.450395 2.425932 23 C 6.326059 5.206868 4.268956 1.423001 2.805529 24 C 5.536993 4.951688 3.760831 2.450108 2.426228 25 C 4.153369 3.776055 2.485042 3.714500 1.403815 26 C 3.855144 6.213690 5.755843 10.337979 6.780180 27 C 4.880220 7.236895 6.582807 10.617258 7.421742 28 C 6.132587 8.524372 7.934116 11.963805 8.802909 29 C 6.574012 8.959925 8.562180 12.989632 9.579266 30 C 5.857273 8.162657 7.950844 12.771656 9.099049 31 C 4.510373 6.795061 6.590007 11.512024 7.759512 32 H 6.985631 8.345192 7.559522 9.846494 7.825509 33 H 5.586203 7.358249 7.146441 11.535499 8.123664 34 H 2.479712 4.236129 3.231682 7.154638 3.844807 35 H 2.115106 4.248171 4.326961 9.799644 5.695827 36 H 3.488310 1.080464 2.219169 6.601152 2.938407 37 H 4.833618 2.704920 2.726200 4.579355 2.163804 38 H 6.867086 5.048071 4.643127 2.673725 3.409270 39 H 6.177772 5.896162 4.631202 2.673637 3.409669 40 H 3.770561 4.056082 2.686941 4.589498 2.152460 41 H 4.911933 7.163188 6.328642 9.881454 6.983749 42 H 7.639046 10.027304 9.640599 14.016346 10.653125 43 H 6.496814 8.706486 8.639736 13.648504 9.860665 44 H 3.175292 4.813278 4.766187 9.729826 5.919300 45 H 2.601433 3.894227 3.487995 8.007162 4.398100 46 H 2.768574 4.831454 4.180231 8.525098 5.055296 47 H 2.706885 4.546356 4.402017 9.386441 5.560586 48 H 3.437334 5.732824 5.396679 10.201088 6.502626 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789344 2.428568 1.403556 0.000000 25 C 2.415308 2.789614 2.413223 1.384702 0.000000 26 C 8.075765 9.124966 9.076399 7.948636 6.725463 27 C 8.775970 9.696194 9.451369 8.210658 7.109929 28 C 10.157568 11.081730 10.818604 9.559719 8.480495 29 C 10.894338 11.917112 11.782563 10.581539 9.422667 30 C 10.347262 11.466324 11.492885 10.387628 9.143537 31 C 8.985434 10.125022 10.207514 9.151270 7.877538 32 H 8.774516 9.317656 8.996513 8.069974 7.444990 33 H 9.158016 10.194716 10.319887 9.416947 8.288289 34 H 5.203766 6.090571 5.911109 4.758307 3.563539 35 H 6.809960 8.078729 8.404687 7.536439 6.159300 36 H 2.898491 4.226824 5.275150 5.303155 4.311924 37 H 1.085371 2.131106 3.391109 3.874617 3.404305 38 H 2.145932 1.084650 2.159882 3.410881 3.874248 39 H 3.874139 3.411154 2.158706 1.084806 2.147348 40 H 3.397391 3.874119 3.396935 2.142095 1.084530 41 H 8.357635 9.164134 8.786209 7.491036 6.490632 42 H 11.973681 12.987460 12.827151 11.607170 10.468515 43 H 11.059117 12.229734 12.341661 11.285447 10.010066 44 H 6.914659 8.087861 8.402871 7.609173 6.350770 45 H 5.411776 6.482653 6.712247 5.927662 4.736490 46 H 6.400289 7.381338 7.267930 6.119790 4.899757 47 H 6.737685 7.886200 8.053906 7.104384 5.806716 48 H 7.803761 8.900478 8.903651 7.793142 6.518688 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408526 1.386508 0.000000 29 C 2.829093 2.431992 1.386587 0.000000 30 C 2.446432 2.789015 2.382203 1.390802 0.000000 31 C 1.395569 2.379882 2.720629 2.394712 1.385388 32 H 5.275373 5.160618 5.798063 6.484646 6.570856 33 H 3.237565 3.960735 4.342913 4.149203 3.449266 34 H 3.190588 3.605841 4.991545 5.875510 5.632451 35 H 2.739010 4.012733 4.964503 5.022878 4.075879 36 H 7.257862 8.306940 9.587729 9.987469 9.141044 37 H 8.387028 9.224580 10.588926 11.210715 10.541005 38 H 10.113404 10.729995 12.116459 12.920760 12.423080 39 H 8.166009 8.244962 9.545606 10.662246 10.609037 40 H 5.883422 6.151125 7.504441 8.500393 8.315247 41 H 2.149366 1.082541 2.147425 3.406383 3.871427 42 H 3.912609 3.407815 2.148997 1.083723 2.163927 43 H 3.413105 3.872394 3.379951 2.163961 1.083935 44 H 2.835173 4.101904 5.060331 5.122922 4.173554 45 H 3.455690 4.440722 5.671062 6.125063 5.453842 46 H 3.357633 3.691643 4.798596 5.524315 5.308764 47 H 4.012045 4.721903 5.649973 5.994618 5.455079 48 H 2.671695 3.166489 3.932016 4.287337 3.932500 31 32 33 34 35 31 C 0.000000 32 H 5.999542 0.000000 33 H 2.922790 4.162229 0.000000 34 H 4.430171 5.226303 5.155104 0.000000 35 H 2.810104 7.075918 4.530694 3.499511 0.000000 36 H 7.776900 9.176245 8.216924 5.276485 5.188256 37 H 9.160603 9.261420 9.287348 5.752030 6.831236 38 H 11.067458 10.157972 11.038498 7.126881 8.952504 39 H 9.445799 8.048639 9.739073 5.017336 8.070577 40 H 7.104830 6.890382 7.692920 2.720975 5.607750 41 H 3.369403 4.939940 4.625036 3.169168 4.499258 42 H 3.388705 7.186043 4.910102 6.929340 6.028658 43 H 2.136615 7.324456 3.800496 6.553443 4.552996 44 H 2.909200 5.168929 2.592179 3.588298 2.496922 45 H 4.138477 4.677515 3.749685 2.459424 3.185517 46 H 4.312971 7.396758 6.328592 2.594249 3.060692 47 H 4.467364 8.583705 6.732631 3.864929 2.512391 48 H 3.138358 7.668529 5.716209 3.690528 2.475631 36 37 38 39 40 36 H 0.000000 37 H 2.232657 0.000000 38 H 4.672686 2.455107 0.000000 39 H 6.326016 4.959391 4.306412 0.000000 40 H 4.797516 4.301235 4.958761 2.472259 0.000000 41 H 8.238351 8.917395 10.220612 7.420513 5.482074 42 H 11.050344 12.293490 13.995698 11.649224 9.528004 43 H 9.631275 11.167871 13.153454 11.561166 9.227531 44 H 5.672282 6.939615 8.910501 8.130325 5.894565 45 H 4.785396 5.590264 7.338834 6.455468 4.359052 46 H 5.856928 6.833587 8.400808 6.352768 4.039042 47 H 5.456285 6.915158 8.804944 7.531460 5.174226 48 H 6.741416 8.084689 9.886911 8.059776 5.687997 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954899 2.522265 0.000000 44 H 4.573330 6.127394 4.640246 0.000000 45 H 4.490894 7.181876 6.121881 1.771939 0.000000 46 H 3.505182 6.486654 6.153363 4.706610 4.368536 47 H 4.873262 6.913637 6.051716 4.831859 4.889053 48 H 3.492532 5.189293 4.654123 4.425636 4.771623 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397984 0.0703614 0.0647090 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2373243318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000492 0.000187 -0.000265 Rot= 1.000000 0.000003 0.000016 0.000015 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2813 1553. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2243 203. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902090 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013470 -0.000009747 -0.000068043 2 9 -0.000003229 -0.000000168 0.000000163 3 9 -0.000000445 -0.000001218 -0.000002755 4 8 -0.000046535 -0.000046177 0.000070763 5 7 -0.000156409 0.000250866 0.000237329 6 7 0.000037765 -0.000073230 -0.000126678 7 7 0.000007666 -0.000012281 -0.000019891 8 7 0.000001489 0.000036029 0.000029548 9 7 0.030599176 -0.020912624 0.029102725 10 6 0.000008449 -0.000020293 -0.000031921 11 6 0.000008410 -0.000022620 -0.000031697 12 6 0.000009738 -0.000076113 -0.000137126 13 6 0.000025594 -0.000008554 0.000000444 14 6 -0.000022106 -0.000010254 -0.000090952 15 6 -0.000031532 0.000014999 -0.000012757 16 6 -0.000035081 0.000038721 -0.000011674 17 6 0.000049617 -0.000028221 -0.000001017 18 6 -0.000074877 0.000027429 -0.000008613 19 6 -0.029762410 0.020347612 -0.028313517 20 6 0.000134225 -0.000080727 0.000115366 21 6 -0.000089598 0.000095031 -0.000229052 22 6 0.000597305 -0.000235772 -0.000199396 23 6 -0.001014534 0.000696301 -0.000983619 24 6 -0.000120864 -0.000088408 0.000662562 25 6 -0.000218106 0.000121641 -0.000069490 26 6 0.000102888 -0.000012411 0.000007421 27 6 -0.000034316 -0.000052849 -0.000022759 28 6 -0.000004300 0.000001106 0.000000571 29 6 0.000000483 0.000001427 0.000000099 30 6 -0.000004237 -0.000000722 0.000000447 31 6 0.000028799 0.000041747 0.000015171 32 1 -0.000001466 0.000004560 0.000003692 33 1 -0.000006240 0.000013215 0.000020593 34 1 -0.000002381 0.000007670 0.000018986 35 1 0.000008323 0.000027911 0.000033293 36 1 0.000008847 0.000004600 0.000000646 37 1 -0.000021849 0.000009393 -0.000018713 38 1 0.000001396 -0.000004121 0.000024103 39 1 0.000022800 -0.000009982 -0.000005414 40 1 -0.000018981 0.000009259 -0.000015187 41 1 0.000002282 0.000005516 0.000002459 42 1 -0.000003630 -0.000002081 -0.000001114 43 1 -0.000000843 0.000001873 0.000001065 44 1 -0.000059154 -0.000088720 0.000042421 45 1 0.000092501 0.000044160 0.000010536 46 1 -0.000006093 -0.000006518 0.000008817 47 1 -0.000006476 0.000005637 -0.000004980 48 1 0.000011409 -0.000002893 -0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.030599176 RMS 0.005480997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122424 RMS 0.002924060 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314944 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00004 0.00000 -0.00004 -0.00004 3.29229 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56942 0.00000 0.00000 0.00000 0.00000 2.56942 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66518 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54922 0.00000 0.00000 0.00000 0.00000 2.54922 R9 2.73374 0.00000 0.00000 0.00000 0.00000 2.73374 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50113 0.00000 0.00000 0.00000 0.00000 2.50113 R13 2.47054 0.00004 0.00000 0.00004 0.00004 2.47058 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92984 0.00000 0.00000 0.00000 0.00000 2.92984 R19 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87190 0.00000 0.00000 0.00000 0.00000 2.87190 R23 2.88796 -0.00000 0.00000 -0.00000 -0.00000 2.88796 R24 2.83485 0.00000 0.00000 0.00000 0.00000 2.83485 R25 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61801 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85582 -0.00001 0.00000 -0.00001 -0.00001 1.85580 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12157 0.00000 0.00000 0.00000 0.00000 2.12157 A5 2.24263 -0.00001 0.00000 -0.00001 -0.00001 2.24262 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14688 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A14 2.21355 0.00000 0.00000 0.00000 0.00000 2.21355 A15 1.96388 0.00001 0.00000 0.00001 0.00001 1.96389 A16 1.88188 -0.00001 0.00000 -0.00001 -0.00001 1.88188 A17 1.88100 0.00001 0.00000 0.00001 0.00001 1.88101 A18 1.93282 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.90994 -0.00001 0.00000 -0.00001 -0.00001 1.90993 A20 1.89225 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86518 -0.00000 0.00000 -0.00000 -0.00000 1.86517 A24 1.90617 -0.00001 0.00000 -0.00001 -0.00001 1.90616 A25 1.92034 0.00001 0.00000 0.00001 0.00001 1.92035 A26 1.93040 0.00000 0.00000 0.00001 0.00001 1.93040 A27 1.93869 0.00001 0.00000 0.00001 0.00001 1.93870 A28 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A29 1.88146 0.00000 0.00000 0.00000 0.00000 1.88146 A30 1.92341 0.00001 0.00000 0.00001 0.00001 1.92342 A31 1.90407 -0.00000 0.00000 -0.00000 -0.00000 1.90406 A32 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A33 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98744 -0.00001 0.00000 -0.00002 -0.00002 1.98742 A40 2.14109 0.00002 0.00000 0.00002 0.00002 2.14111 A41 2.15465 -0.00001 0.00000 -0.00001 -0.00001 2.15465 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11564 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09685 A50 2.07083 -0.00012 0.00000 -0.00013 -0.00013 2.07070 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07477 0.00004 0.00000 0.00004 0.00004 2.07481 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08923 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09179 0.00003 0.00000 0.00004 0.00004 2.09183 A66 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10469 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.15049 0.00000 0.00000 0.00000 0.00000 2.15049 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D2 3.13877 -0.00001 0.00000 -0.00001 -0.00001 3.13876 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12051 -0.00000 0.00000 -0.00000 -0.00000 -3.12052 D5 1.24634 -0.00002 0.00000 -0.00002 -0.00002 1.24632 D6 -0.85519 -0.00000 0.00000 -0.00000 -0.00000 -0.85519 D7 -2.95536 -0.00001 0.00000 -0.00001 -0.00001 -2.95536 D8 0.00740 0.00001 0.00000 0.00001 0.00001 0.00741 D9 3.06167 -0.00007 0.00000 -0.00007 -0.00007 3.06160 D10 -0.00919 -0.00001 0.00000 -0.00001 -0.00001 -0.00920 D11 -3.13321 -0.00001 0.00000 -0.00002 -0.00002 -3.13323 D12 -3.05569 0.00007 0.00000 0.00008 0.00008 -3.05561 D13 0.10348 0.00007 0.00000 0.00007 0.00007 0.10355 D14 -1.42380 0.00011 0.00000 0.00011 0.00011 -1.42368 D15 2.72281 0.00010 0.00000 0.00011 0.00011 2.72293 D16 0.68349 0.00010 0.00000 0.00011 0.00011 0.68360 D17 1.61271 0.00001 0.00000 0.00001 0.00001 1.61272 D18 -0.52386 0.00001 0.00000 0.00001 0.00001 -0.52385 D19 -2.56319 0.00001 0.00000 0.00001 0.00001 -2.56317 D20 -0.00358 -0.00001 0.00000 -0.00001 -0.00001 -0.00359 D21 3.12885 -0.00001 0.00000 -0.00001 -0.00001 3.12884 D22 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13387 D24 0.00640 0.00001 0.00000 0.00001 0.00001 0.00640 D25 3.12946 0.00001 0.00000 0.00001 0.00001 3.12947 D26 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D27 3.13980 0.00001 0.00000 0.00001 0.00001 3.13981 D28 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D29 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D30 1.12987 0.00010 0.00000 0.00010 0.00010 1.12997 D31 -3.03939 0.00009 0.00000 0.00009 0.00009 -3.03930 D32 -0.91741 0.00009 0.00000 0.00010 0.00010 -0.91731 D33 -3.04574 0.00010 0.00000 0.00010 0.00010 -3.04564 D34 -0.93181 0.00008 0.00000 0.00009 0.00009 -0.93172 D35 1.19017 0.00009 0.00000 0.00010 0.00010 1.19027 D36 -0.96073 0.00009 0.00000 0.00010 0.00010 -0.96063 D37 1.15320 0.00008 0.00000 0.00008 0.00008 1.15328 D38 -3.00800 0.00008 0.00000 0.00009 0.00009 -3.00792 D39 -1.00622 -0.00001 0.00000 -0.00001 -0.00001 -1.00623 D40 1.13244 -0.00001 0.00000 -0.00001 -0.00001 1.13243 D41 -3.09137 -0.00001 0.00000 -0.00001 -0.00001 -3.09138 D42 -3.11294 -0.00001 0.00000 -0.00001 -0.00001 -3.11295 D43 -0.97428 -0.00000 0.00000 -0.00000 -0.00000 -0.97428 D44 1.08509 -0.00001 0.00000 -0.00001 -0.00001 1.08509 D45 1.05436 -0.00002 0.00000 -0.00002 -0.00002 1.05434 D46 -3.09017 -0.00001 0.00000 -0.00001 -0.00001 -3.09018 D47 -1.03079 -0.00002 0.00000 -0.00002 -0.00002 -1.03081 D48 -0.00820 0.00004 0.00000 0.00004 0.00004 -0.00816 D49 -3.11722 0.00003 0.00000 0.00004 0.00004 -3.11719 D50 2.06973 0.00004 0.00000 0.00005 0.00005 2.06978 D51 -1.03929 0.00004 0.00000 0.00005 0.00005 -1.03925 D52 -2.10598 0.00004 0.00000 0.00004 0.00004 -2.10594 D53 1.06818 0.00004 0.00000 0.00004 0.00004 1.06822 D54 1.01825 0.00000 0.00000 0.00000 0.00000 1.01826 D55 3.11470 0.00000 0.00000 0.00000 0.00000 3.11471 D56 -1.07477 0.00000 0.00000 0.00000 0.00000 -1.07477 D57 -1.12200 0.00001 0.00000 0.00001 0.00001 -1.12198 D58 0.97446 0.00001 0.00000 0.00001 0.00001 0.97447 D59 3.06816 0.00001 0.00000 0.00001 0.00001 3.06818 D60 3.08984 0.00001 0.00000 0.00001 0.00001 3.08985 D61 -1.09689 0.00001 0.00000 0.00001 0.00001 -1.09689 D62 0.99681 0.00001 0.00000 0.00001 0.00001 0.99682 D63 2.26826 0.00003 0.00000 0.00003 0.00003 2.26830 D64 -0.87624 0.00002 0.00000 0.00003 0.00003 -0.87622 D65 -1.86733 0.00004 0.00000 0.00004 0.00004 -1.86729 D66 1.27135 0.00003 0.00000 0.00003 0.00003 1.27138 D67 0.21337 0.00004 0.00000 0.00004 0.00004 0.21341 D68 -2.93114 0.00003 0.00000 0.00003 0.00003 -2.93111 D69 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00832 D70 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D71 3.11515 0.00000 0.00000 0.00000 0.00000 3.11516 D72 -0.01744 0.00000 0.00000 0.00000 0.00000 -0.01743 D73 3.00787 0.00000 0.00000 0.00000 0.00000 3.00787 D74 -0.13452 0.00000 0.00000 0.00000 0.00000 -0.13452 D75 -0.14318 0.00000 0.00000 0.00001 0.00001 -0.14318 D76 2.99761 0.00000 0.00000 0.00000 0.00000 2.99762 D77 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D78 -0.01609 0.00000 0.00000 0.00000 0.00000 -0.01609 D79 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D80 3.12629 0.00000 0.00000 0.00000 0.00000 3.12629 D81 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D82 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D83 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D84 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D85 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.12797 -0.00000 0.00000 -0.00000 -0.00000 -3.12797 D88 0.00852 -0.00000 0.00000 -0.00000 -0.00000 0.00852 D89 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D90 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D91 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D92 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D95 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D96 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D102 0.02313 -0.00000 0.00000 -0.00000 -0.00000 0.02313 D103 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D104 3.13387 -0.00000 0.00000 -0.00000 -0.00000 3.13387 D105 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D106 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D107 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D108 0.00598 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D109 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D110 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D111 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D112 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D119 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D120 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D121 3.11555 0.00000 0.00000 0.00000 0.00000 3.11555 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D123 -0.02106 0.00000 0.00000 0.00000 0.00000 -0.02106 D124 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031580 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.604538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898541 8.117614 6.742644 2 9 0 -1.892184 10.873914 2.933391 3 9 0 2.410184 9.413288 -0.036458 4 8 0 1.157484 8.360279 4.467659 5 7 0 1.097295 11.264095 4.973990 6 7 0 2.326621 11.018669 5.498157 7 7 0 2.368006 12.872019 4.177114 8 7 0 -0.471002 7.314062 6.520517 9 7 0 3.596039 3.989804 12.066826 10 6 0 3.040954 12.013386 4.988266 11 6 0 1.147101 12.361163 4.190581 12 6 0 -0.010337 10.357751 5.184793 13 6 0 0.017193 9.150148 4.212840 14 6 0 -1.284278 8.305630 4.404566 15 6 0 -1.282699 7.078867 3.493207 16 6 0 -1.427896 7.886190 5.837696 17 6 0 -2.152275 7.396217 8.104381 18 6 0 -0.858358 7.031752 7.813559 19 6 0 2.832459 4.511781 11.339988 20 6 0 0.085637 6.388297 8.728326 21 6 0 -0.214530 6.229716 10.091021 22 6 0 0.679133 5.615214 10.949884 23 6 0 1.908172 5.143328 10.460319 24 6 0 2.221313 5.299082 9.101315 25 6 0 1.317766 5.914391 8.251167 26 6 0 0.131022 9.639042 2.778388 27 6 0 1.231553 9.289496 1.993957 28 6 0 1.335917 9.768231 0.696912 29 6 0 0.380580 10.596673 0.128022 30 6 0 -0.718689 10.956554 0.900307 31 6 0 -0.820705 10.477423 2.196196 32 1 0 4.091182 12.124101 5.221532 33 1 0 0.277181 12.746478 3.675511 34 1 0 0.996671 7.913414 5.318608 35 1 0 -2.136576 8.941571 4.147243 36 1 0 -2.702368 7.267697 9.025401 37 1 0 -1.154058 6.599747 10.489034 38 1 0 0.437463 5.500090 12.000997 39 1 0 3.169937 4.934756 8.721562 40 1 0 1.557793 6.029196 7.199775 41 1 0 2.000560 8.647029 2.403542 42 1 0 0.497657 10.951074 -0.889401 43 1 0 -1.494151 11.606888 0.512181 44 1 0 -0.934901 10.927038 5.068239 45 1 0 0.045338 9.996904 6.214427 46 1 0 -0.409209 6.455221 3.697689 47 1 0 -2.181549 6.478974 3.651591 48 1 0 -1.253268 7.378756 2.442498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808362 0.000000 3 F 8.707328 5.428057 0.000000 4 O 4.656799 4.239435 4.792197 0.000000 5 N 5.384718 3.640504 5.500341 2.948244 0.000000 6 N 6.104685 4.939361 5.763350 3.081533 1.358759 7 N 7.544722 4.867082 5.451494 4.680339 2.198894 8 N 2.566706 5.249741 7.463371 2.821483 4.522617 9 N 9.357633 12.685866 13.315777 9.099173 10.462665 10 C 7.316590 5.464134 5.692648 4.142908 2.083135 11 C 6.394368 3.609666 5.305960 4.010480 1.348987 12 C 3.973265 2.979360 5.832015 2.422391 1.446633 13 C 3.995940 2.872991 4.883870 1.410350 2.492939 14 C 2.847421 3.021587 5.882062 2.443188 3.840397 15 C 3.774756 3.884231 5.616533 2.923365 5.037184 16 C 1.742206 4.192499 7.181127 2.964111 4.304977 17 C 1.712207 6.237079 9.547663 5.010955 5.943024 18 C 2.547214 6.296589 8.830507 4.125972 5.458980 19 C 8.184251 11.552916 12.394621 8.052664 9.440894 20 C 3.979798 7.590376 9.559055 4.815689 6.236337 21 C 4.688251 8.695674 10.935725 6.167976 7.297251 22 C 6.063219 9.926216 11.752516 7.055739 8.233835 23 C 6.765499 10.194948 11.343144 6.842827 8.259608 24 C 6.302409 9.275931 10.023037 5.654506 7.340274 25 C 4.990699 7.948546 9.062030 4.508103 6.277566 26 C 5.216159 2.375352 3.628899 2.354250 2.897438 27 C 6.401641 3.626383 2.350974 2.643507 3.577382 28 C 7.563468 4.079830 1.348283 4.028982 4.537394 29 C 7.787913 3.621107 2.355153 4.943429 4.943939 30 C 6.851586 2.348905 3.612346 4.794441 4.470712 31 C 5.527774 1.359680 4.068878 3.681721 3.466080 32 H 8.198899 6.526809 6.149856 4.831280 3.124780 33 H 6.396788 2.960301 5.425732 4.543255 2.134501 34 H 4.152379 4.774862 5.737977 0.974507 3.369859 35 H 2.827649 2.295019 6.196685 3.360267 4.066393 36 H 2.443731 7.125572 10.623513 6.071672 6.842702 37 H 4.402565 8.712122 11.463238 6.685781 7.565742 38 H 6.755045 10.794754 12.810350 8.090136 9.112517 39 H 7.132540 9.716048 9.865972 5.820642 7.642034 40 H 4.942608 7.319540 8.033786 3.613676 5.707044 41 H 6.565765 4.515885 2.590087 2.248017 3.777846 42 H 8.821041 4.508995 2.598087 5.987126 5.902279 43 H 7.277775 2.560847 4.511842 5.763457 5.171154 44 H 3.814758 2.340254 6.288002 3.365564 2.062113 45 H 3.532303 3.910030 6.708701 2.639433 2.061813 46 H 4.269903 4.723157 5.535611 2.583917 5.198439 47 H 3.571250 4.462627 6.579963 3.918471 5.949533 48 H 4.663055 3.586826 4.868822 3.297937 5.198986 6 7 8 9 10 6 N 0.000000 7 N 2.276351 0.000000 8 N 4.753528 6.666513 0.000000 9 N 9.703803 11.943591 7.638917 0.000000 10 C 1.326545 1.359441 6.063438 10.714103 0.000000 11 C 2.214342 1.323542 5.789653 11.752114 2.084210 12 C 2.448751 3.604646 3.355654 10.045848 3.477086 13 C 3.236799 4.402263 2.989134 10.055962 4.235865 14 C 4.647054 5.851736 2.474242 10.057538 5.726761 15 C 5.706931 6.881569 3.143052 10.336891 6.728942 16 C 4.901440 6.482661 1.307372 8.900775 6.142142 17 C 6.322584 8.114233 2.311289 7.768380 7.615645 18 C 5.603631 7.598807 1.379021 6.869161 6.928462 19 C 8.759136 11.018896 6.480196 1.176353 9.831680 20 C 6.074236 8.243870 2.457908 5.405670 7.373166 21 C 7.105344 9.260884 3.740332 4.841637 8.371805 22 C 7.850661 10.068959 4.881413 3.521059 9.058460 23 C 7.701804 9.971097 5.088673 2.600072 8.855747 24 C 6.760734 9.034305 4.239012 3.521127 7.916493 25 C 5.886468 8.130775 2.855507 4.842914 7.128369 26 C 3.757814 4.172849 4.446515 11.410316 4.357612 27 C 4.058156 4.346512 5.224058 11.624982 4.433892 28 C 5.059352 4.776035 6.572844 12.952734 5.134550 29 C 5.727434 5.051951 7.236348 14.018735 5.718972 30 C 5.515251 4.892254 6.701930 13.850763 5.653603 31 C 4.593642 4.452639 5.369255 12.610557 5.006720 32 H 2.100519 2.149309 6.755543 10.642838 1.081503 33 H 3.241537 2.153814 6.177781 12.574113 3.146299 34 H 3.382841 5.269851 1.989440 8.227385 4.593255 35 H 5.104844 5.978342 3.324959 10.959136 6.078667 36 H 7.197358 8.979031 3.354935 7.724298 8.473828 37 H 7.520030 9.570092 4.089736 5.644878 8.784308 38 H 8.735592 10.921789 5.843925 3.501699 9.918648 39 H 6.936536 9.181245 4.874642 3.502183 8.003820 40 H 5.327424 7.524437 2.495652 5.657009 6.549891 41 H 3.912497 4.596859 4.983463 10.845015 4.369849 42 H 6.644590 5.732173 8.311020 15.030738 6.491829 43 H 6.309061 5.472526 7.454883 14.745840 6.384964 44 H 3.291010 3.935257 3.921468 10.845960 4.122375 45 H 2.600249 4.220393 2.749171 9.107321 3.813579 46 H 5.617073 7.008428 2.951234 9.600143 6.668014 47 H 6.658996 7.864200 3.442975 10.506791 7.725992 48 H 5.949926 6.804297 4.152874 11.297276 6.811834 11 12 13 14 15 11 C 0.000000 12 C 2.518289 0.000000 13 C 3.404087 1.550405 0.000000 14 C 4.733365 2.538283 1.563264 0.000000 15 C 5.856015 3.902749 2.549077 1.528242 0.000000 16 C 5.419316 2.923076 2.515160 1.500140 2.483844 17 C 7.131227 4.677881 4.788210 3.907568 4.703169 18 C 6.749107 4.323403 4.268415 3.664069 4.341396 19 C 10.750221 8.952278 8.957478 8.912962 9.224773 20 C 7.575814 5.321880 5.293592 4.924199 5.454879 21 C 8.617648 6.415094 6.567772 6.147320 6.737447 22 C 9.561119 7.496886 7.636864 7.344012 7.848127 23 C 9.590932 7.661727 7.659073 7.540825 7.903709 24 C 8.668462 6.775658 6.601973 6.586953 6.848110 25 C 7.620915 5.559672 5.335700 5.223504 5.545864 26 C 3.230580 2.515415 1.519745 2.534860 3.010659 27 C 3.777225 3.586767 2.533285 3.620557 3.668255 28 C 4.354845 4.722395 3.805629 4.769834 4.680715 29 C 4.495038 5.077483 4.348589 5.129275 5.144505 30 C 4.034849 4.383737 3.844152 4.430251 4.698691 31 C 3.376138 3.098827 2.555501 3.131850 3.666860 32 H 3.128366 4.465848 5.143855 6.644075 7.571004 33 H 1.081909 2.840179 3.645532 4.763486 5.881179 34 H 4.591029 2.647028 1.926554 2.488380 3.037118 35 H 4.741099 2.757348 2.164839 1.094097 2.150939 36 H 8.008575 5.616558 5.839552 4.943723 5.714568 37 H 8.840801 6.600429 6.875099 6.320423 7.013394 38 H 10.420197 8.382006 8.611326 8.278962 8.822357 39 H 8.931583 7.213304 6.930938 7.059694 7.194364 40 H 7.022657 5.025492 4.586455 4.590502 4.786319 41 H 4.209120 3.834792 2.731379 3.861451 3.798196 42 H 5.311907 6.124208 5.432039 6.180595 6.113175 43 H 4.590835 5.059185 4.691973 5.108132 5.425330 44 H 2.676141 1.092013 2.189870 2.726592 4.172542 45 H 3.301447 1.092454 2.173508 2.811384 4.205194 46 H 6.127413 4.195273 2.776658 2.165510 1.092580 47 H 6.780160 4.702104 3.504944 2.169963 1.092194 48 H 5.800168 4.235501 2.808204 2.170200 1.093064 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226762 1.375367 0.000000 19 C 7.733853 6.605808 5.692810 0.000000 20 C 3.590294 2.532482 1.463544 4.229317 0.000000 21 C 4.723021 3.010368 2.498922 3.714211 1.404345 22 C 5.977572 4.391552 3.769217 2.450829 2.425946 23 C 6.326238 5.207032 4.269095 1.423719 2.805598 24 C 5.537243 4.951780 3.760962 2.450510 2.426236 25 C 4.153492 3.776049 2.485058 3.715162 1.403713 26 C 3.855137 6.213687 5.755847 10.338644 6.780204 27 C 4.880192 7.236856 6.582773 10.617804 7.421712 28 C 6.132569 8.524350 7.934092 11.964321 8.802884 29 C 6.574016 8.959943 8.562191 12.990220 9.579283 30 C 5.857297 8.162711 7.950889 12.772341 9.099110 31 C 4.510398 6.795113 6.590055 11.512751 7.759583 32 H 6.985684 8.345326 7.559667 9.847198 7.825691 33 H 5.586119 7.358154 7.146396 11.536199 8.123675 34 H 2.479662 4.236023 3.231600 7.155295 3.844755 35 H 2.115109 4.248212 4.327022 9.800507 5.695942 36 H 3.488305 1.080461 2.219145 6.602023 2.938464 37 H 4.833722 2.705064 2.726213 4.579961 2.163711 38 H 6.867264 5.048332 4.643251 2.673891 3.409262 39 H 6.178003 5.896240 4.631309 2.673753 3.409653 40 H 3.770680 4.056066 2.686938 4.590064 2.152363 41 H 4.911884 7.163109 6.328571 9.881923 6.983673 42 H 7.639052 10.027326 9.640611 14.016910 10.653139 43 H 6.496852 8.706571 8.639804 13.649231 9.860753 44 H 3.175195 4.813196 4.766119 9.730538 5.919283 45 H 2.601434 3.894227 3.487982 8.007871 4.398109 46 H 2.768578 4.831427 4.180252 8.525850 5.055360 47 H 2.706900 4.546376 4.402087 9.387310 5.560719 48 H 3.437347 5.732839 5.396726 10.201865 6.502716 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404596 0.000000 24 C 2.789073 2.428059 1.403285 0.000000 25 C 2.415041 2.789343 2.413187 1.384830 0.000000 26 C 8.075735 9.124964 9.076440 7.948835 6.725526 27 C 8.775868 9.696090 9.451339 8.210820 7.109954 28 C 10.157473 11.081623 10.818564 9.559875 8.480518 29 C 10.894302 11.917080 11.782567 10.581719 9.422716 30 C 10.347289 11.466378 11.492947 10.387836 9.143616 31 C 8.985473 10.125100 10.207598 9.151489 7.877626 32 H 8.774671 9.317817 8.996755 8.070317 7.445201 33 H 9.157987 10.194754 10.319963 9.417150 8.288357 34 H 5.203630 6.090470 5.911125 4.758503 3.563579 35 H 6.810059 8.078910 8.404853 7.536694 6.159423 36 H 2.898670 4.227161 5.275322 5.303192 4.311885 37 H 1.085380 2.131261 3.391052 3.874355 3.404068 38 H 2.146033 1.084664 2.159619 3.410378 3.873991 39 H 3.873881 3.410652 2.158432 1.084819 2.147439 40 H 3.397152 3.873854 3.396863 2.142237 1.084536 41 H 8.357473 9.163953 8.786131 7.491171 6.490626 42 H 11.973642 12.987418 12.827144 11.607343 10.468560 43 H 11.059185 12.229839 12.341752 11.285668 10.010160 44 H 6.914630 8.087913 8.402910 7.609289 6.350762 45 H 5.411767 6.482705 6.712298 5.927776 4.736486 46 H 6.400269 7.381357 7.268045 6.120088 4.899908 47 H 6.737770 7.886359 8.054101 7.104705 5.806898 48 H 7.803792 8.900554 8.903780 7.793433 6.518835 26 27 28 29 30 26 C 0.000000 27 C 1.395953 0.000000 28 C 2.408528 1.386508 0.000000 29 C 2.829095 2.431991 1.386586 0.000000 30 C 2.446434 2.789014 2.382202 1.390802 0.000000 31 C 1.395570 2.379881 2.720629 2.394713 1.385389 32 H 5.275163 5.160398 5.797741 6.484247 6.570465 33 H 3.237645 3.960956 4.343147 4.149341 3.449252 34 H 3.190589 3.605839 4.991544 5.875512 5.632455 35 H 2.739020 4.012728 4.964510 5.022906 4.075924 36 H 7.257861 8.306901 9.587708 9.987492 9.141105 37 H 8.387062 9.224545 10.588906 11.210759 10.541110 38 H 10.113424 10.729913 12.116377 12.920756 12.423164 39 H 8.166188 8.245106 9.545739 10.662400 10.609218 40 H 5.883479 6.151140 7.504454 8.500434 8.315319 41 H 2.149365 1.082541 2.147425 3.406383 3.871426 42 H 3.912612 3.407815 2.148997 1.083723 2.163928 43 H 3.413107 3.872393 3.379951 2.163961 1.083936 44 H 2.835232 4.101985 5.060430 5.123024 4.173641 45 H 3.455686 4.440709 5.671054 6.125066 5.453855 46 H 3.357630 3.691601 4.798558 5.524303 5.308778 47 H 4.012044 4.721869 5.649947 5.994622 5.455112 48 H 2.671699 3.166458 3.931990 4.287337 3.932527 31 32 33 34 35 31 C 0.000000 32 H 5.999236 0.000000 33 H 2.922727 4.162228 0.000000 34 H 4.430176 5.226405 5.155186 0.000000 35 H 2.810150 7.075844 4.530570 3.499492 0.000000 36 H 7.776955 9.176405 8.216816 5.276377 5.188294 37 H 9.160713 9.261620 9.287349 5.751927 6.831383 38 H 11.067563 10.158166 11.038548 7.126792 8.952704 39 H 9.445993 8.048950 9.739285 5.017528 8.070814 40 H 7.104912 6.890528 7.693002 2.721015 5.607873 41 H 3.369402 4.939818 4.625302 3.169163 4.499238 42 H 3.388707 7.185606 4.910245 6.929342 6.028688 43 H 2.136616 7.324032 3.800386 6.553448 4.553054 44 H 2.909265 5.168943 2.592141 3.588257 2.496865 45 H 4.138491 4.677570 3.749667 2.459361 3.185549 46 H 4.312994 7.396744 6.328628 2.594264 3.060691 47 H 4.467400 8.583667 6.732572 3.864925 2.512385 48 H 3.138394 7.668408 5.716208 3.690541 2.475637 36 37 38 39 40 36 H 0.000000 37 H 2.232856 0.000000 38 H 4.673024 2.455242 0.000000 39 H 6.326050 4.959141 4.305892 0.000000 40 H 4.797476 4.301034 4.958511 2.472376 0.000000 41 H 8.238270 8.917295 10.220451 7.420633 5.482056 42 H 11.050372 12.293535 13.995686 11.649369 9.528040 43 H 9.631369 11.168022 13.153593 11.561358 9.227617 44 H 5.672199 6.939633 8.910572 8.130431 5.894559 45 H 4.785398 5.590304 7.338903 6.455555 4.359029 46 H 5.856894 6.833598 8.400836 6.353063 4.039208 47 H 5.456296 6.915270 8.805113 7.531774 5.174417 48 H 6.741426 8.084766 9.887004 8.060057 5.688151 41 42 43 44 45 41 H 0.000000 42 H 4.290783 0.000000 43 H 4.954898 2.522265 0.000000 44 H 4.573399 6.127502 4.640325 0.000000 45 H 4.490868 7.181880 6.121901 1.771938 0.000000 46 H 3.505114 6.486640 6.153392 4.706581 4.368535 47 H 4.873204 6.913641 6.051769 4.831800 4.889068 48 H 3.492482 5.189292 4.654165 4.425627 4.771637 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396455 0.0703105 0.0646567 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3591471920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000533 -0.000267 0.000362 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2419 2191. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1276 223. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976718 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012268 -0.000041442 0.000009612 2 9 -0.000002522 -0.000002378 0.000001649 3 9 -0.000003143 -0.000000546 -0.000000537 4 8 -0.000054047 -0.000052524 0.000081618 5 7 -0.000156622 0.000247461 0.000235969 6 7 0.000039745 -0.000074071 -0.000125361 7 7 0.000003558 -0.000013896 -0.000019781 8 7 0.000013156 0.000029050 0.000005302 9 7 -0.010067833 0.006884709 -0.009580644 10 6 0.000007576 -0.000022121 -0.000030213 11 6 0.000008776 -0.000019440 -0.000033723 12 6 0.000012367 -0.000071939 -0.000136720 13 6 0.000035177 -0.000001931 0.000000801 14 6 -0.000024294 -0.000004493 -0.000094853 15 6 -0.000033413 0.000005670 -0.000008440 16 6 0.000032920 0.000003932 0.000012090 17 6 -0.000017786 0.000000934 -0.000001573 18 6 0.000026609 -0.000009171 0.000003405 19 6 0.009800342 -0.006695638 0.009318840 20 6 -0.000041226 0.000029554 -0.000037104 21 6 0.000030777 -0.000033801 0.000074881 22 6 -0.000192911 0.000079659 0.000066076 23 6 0.000335741 -0.000231265 0.000322612 24 6 0.000042867 0.000031322 -0.000218393 25 6 0.000075744 -0.000033244 0.000024110 26 6 0.000099428 -0.000012954 0.000003860 27 6 -0.000033188 -0.000054028 -0.000020867 28 6 -0.000001385 0.000000132 -0.000000551 29 6 -0.000001012 0.000001874 0.000001026 30 6 -0.000003038 -0.000001200 0.000000130 31 6 0.000027842 0.000042075 0.000015251 32 1 -0.000001753 0.000004272 0.000003758 33 1 -0.000006503 0.000013591 0.000020748 34 1 0.000009768 0.000015518 0.000004450 35 1 0.000008175 0.000027448 0.000035085 36 1 0.000001915 0.000007457 0.000004505 37 1 0.000006610 -0.000010164 0.000005940 38 1 0.000003520 0.000002577 -0.000007567 39 1 -0.000006689 0.000001672 -0.000000130 40 1 0.000006138 -0.000006314 0.000004003 41 1 0.000002353 0.000005751 0.000001311 42 1 -0.000003710 -0.000002067 -0.000000871 43 1 -0.000000758 0.000001678 0.000001353 44 1 -0.000059050 -0.000088453 0.000042316 45 1 0.000093779 0.000046887 0.000011749 46 1 -0.000006702 -0.000005759 0.000008573 47 1 -0.000005531 0.000005173 -0.000006362 48 1 0.000010501 0.000000441 0.000002664 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067833 RMS 0.001804553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510588 RMS 0.000962717 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315914 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 0.00001 0.00000 0.00004 0.00004 3.29234 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56942 0.00000 0.00000 0.00000 0.00000 2.56943 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66518 0.00000 0.00000 0.00000 0.00000 2.66518 R6 1.84155 -0.00000 0.00000 -0.00002 -0.00002 1.84154 R7 2.56768 0.00000 0.00000 0.00000 0.00000 2.56768 R8 2.54922 0.00000 0.00000 0.00000 0.00000 2.54922 R9 2.73374 -0.00000 0.00000 -0.00001 -0.00001 2.73373 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50113 -0.00000 0.00000 -0.00001 -0.00001 2.50113 R13 2.47058 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92984 0.00000 0.00000 0.00001 0.00001 2.92985 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87190 -0.00000 0.00000 -0.00000 -0.00000 2.87190 R23 2.88796 -0.00000 0.00000 -0.00000 -0.00000 2.88796 R24 2.83485 0.00000 0.00000 0.00000 0.00000 2.83485 R25 2.06754 0.00000 0.00000 0.00000 0.00000 2.06755 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63724 -0.00000 0.00000 -0.00000 -0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62823 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85580 0.00000 0.00000 0.00001 0.00001 1.85581 A3 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A4 2.12157 0.00000 0.00000 0.00001 0.00001 2.12158 A5 2.24262 -0.00001 0.00000 -0.00003 -0.00003 2.24259 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14688 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A14 2.21355 0.00000 0.00000 0.00000 0.00000 2.21355 A15 1.96389 0.00000 0.00000 0.00001 0.00001 1.96390 A16 1.88188 -0.00001 0.00000 -0.00002 -0.00002 1.88185 A17 1.88101 0.00001 0.00000 0.00003 0.00003 1.88104 A18 1.93283 0.00000 0.00000 0.00002 0.00002 1.93284 A19 1.90993 -0.00001 0.00000 -0.00003 -0.00003 1.90991 A20 1.89224 -0.00000 0.00000 -0.00001 -0.00001 1.89224 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86517 -0.00000 0.00000 -0.00000 -0.00000 1.86517 A24 1.90616 -0.00000 0.00000 -0.00001 -0.00001 1.90614 A25 1.92035 0.00001 0.00000 0.00003 0.00003 1.92039 A26 1.93040 -0.00001 0.00000 -0.00002 -0.00002 1.93038 A27 1.93870 0.00000 0.00000 0.00001 0.00001 1.93870 A28 1.92615 0.00001 0.00000 0.00002 0.00002 1.92617 A29 1.88146 -0.00000 0.00000 -0.00001 -0.00001 1.88145 A30 1.92342 -0.00000 0.00000 -0.00001 -0.00001 1.92341 A31 1.90406 0.00000 0.00000 0.00001 0.00001 1.90407 A32 1.88875 -0.00000 0.00000 -0.00002 -0.00002 1.88873 A33 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98744 A40 2.14111 -0.00001 0.00000 -0.00003 -0.00003 2.14108 A41 2.15465 0.00001 0.00000 0.00002 0.00002 2.15467 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99141 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11564 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09685 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07070 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07477 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 0.00000 -0.00002 -0.00002 2.09754 A59 2.08923 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09085 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08067 0.00001 0.00000 0.00002 0.00002 2.08068 A65 2.09183 -0.00001 0.00000 -0.00004 -0.00004 2.09179 A66 2.10469 0.00000 0.00000 0.00001 0.00001 2.10470 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A70 2.08982 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00000 0.00001 0.00001 3.14155 D30 1.12997 0.00009 0.00000 0.00030 0.00030 1.13027 D31 -3.03930 0.00009 0.00000 0.00030 0.00030 -3.03900 D32 -0.91731 0.00009 0.00000 0.00029 0.00029 -0.91702 D33 -3.04564 0.00009 0.00000 0.00029 0.00029 -3.04534 D34 -0.93172 0.00009 0.00000 0.00029 0.00029 -0.93143 D35 1.19027 0.00009 0.00000 0.00028 0.00028 1.19055 D36 -0.96063 0.00009 0.00000 0.00028 0.00028 -0.96035 D37 1.15328 0.00009 0.00000 0.00028 0.00028 1.15356 D38 -3.00792 0.00008 0.00000 0.00027 0.00027 -3.00765 D39 -1.00623 -0.00001 0.00000 -0.00002 -0.00002 -1.00626 D40 1.13243 -0.00000 0.00000 -0.00001 -0.00001 1.13242 D41 -3.09138 -0.00001 0.00000 -0.00003 -0.00003 -3.09141 D42 -3.11295 -0.00001 0.00000 -0.00002 -0.00002 -3.11297 D43 -0.97428 -0.00000 0.00000 -0.00001 -0.00001 -0.97429 D44 1.08509 -0.00001 0.00000 -0.00002 -0.00002 1.08506 D45 1.05434 -0.00001 0.00000 -0.00004 -0.00004 1.05431 D46 -3.09018 -0.00001 0.00000 -0.00003 -0.00003 -3.09020 D47 -1.03081 -0.00001 0.00000 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0.00000 0.00009 0.00009 1.27147 D67 0.21341 0.00004 0.00000 0.00012 0.00012 0.21353 D68 -2.93111 0.00003 0.00000 0.00009 0.00009 -2.93102 D69 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00832 D70 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D71 3.11516 0.00000 0.00000 0.00001 0.00001 3.11517 D72 -0.01743 0.00000 0.00000 0.00001 0.00001 -0.01742 D73 3.00787 0.00001 0.00000 0.00002 0.00002 3.00789 D74 -0.13452 0.00001 0.00000 0.00002 0.00002 -0.13450 D75 -0.14318 0.00001 0.00000 0.00002 0.00002 -0.14315 D76 2.99762 0.00001 0.00000 0.00003 0.00003 2.99764 D77 3.13641 0.00000 0.00000 0.00001 0.00001 3.13642 D78 -0.01609 0.00000 0.00000 0.00001 0.00001 -0.01608 D79 -0.00439 0.00000 0.00000 0.00001 0.00001 -0.00438 D80 3.12629 0.00000 0.00000 0.00001 0.00001 3.12630 D81 -3.13786 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D82 -0.00258 -0.00000 0.00000 -0.00001 -0.00001 -0.00259 D83 0.00295 -0.00000 0.00000 -0.00001 -0.00001 0.00295 D84 3.13823 -0.00000 0.00000 -0.00001 -0.00001 3.13822 D85 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.12797 -0.00000 0.00000 -0.00001 -0.00001 -3.12798 D88 0.00852 -0.00000 0.00000 -0.00001 -0.00001 0.00851 D89 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D90 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D92 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D93 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D94 0.00218 0.00000 0.00000 0.00001 0.00001 0.00219 D95 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D96 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D97 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D102 0.02313 -0.00000 0.00000 -0.00001 -0.00001 0.02311 D103 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D104 3.13387 -0.00000 0.00000 -0.00001 -0.00001 3.13386 D105 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D106 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D107 -3.11139 -0.00000 0.00000 -0.00001 -0.00001 -3.11140 D108 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D109 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D110 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D111 0.00249 0.00000 0.00000 0.00001 0.00001 0.00250 D112 -3.13804 0.00000 0.00000 0.00001 0.00001 -3.13802 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D119 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D121 3.11555 0.00000 0.00000 0.00000 0.00000 3.11555 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D123 -0.02106 0.00000 0.00000 0.00001 0.00001 -0.02106 D124 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13875 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031807 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.388577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897980 8.116991 6.743264 2 9 0 -1.891797 10.873810 2.934236 3 9 0 2.410007 9.412946 -0.036307 4 8 0 1.157961 8.360023 4.468015 5 7 0 1.097479 11.264030 4.974252 6 7 0 2.327134 11.018669 5.497680 7 7 0 2.367566 12.872164 4.176807 8 7 0 -0.470353 7.313695 6.521002 9 7 0 3.579207 4.001716 12.050358 10 6 0 3.041068 12.013519 4.987490 11 6 0 1.146728 12.361172 4.190909 12 6 0 -0.009872 10.357419 5.185358 13 6 0 0.017618 9.149864 4.213335 14 6 0 -1.283816 8.305298 4.405145 15 6 0 -1.282311 7.078588 3.493718 16 6 0 -1.427310 7.885766 5.838262 17 6 0 -2.151644 7.395601 8.104918 18 6 0 -0.857687 7.031285 7.814021 19 6 0 2.832791 4.511892 11.339838 20 6 0 0.086326 6.387901 8.728709 21 6 0 -0.213944 6.229229 10.091473 22 6 0 0.679611 5.614853 10.950320 23 6 0 1.908929 5.143061 10.460613 24 6 0 2.222177 5.298933 9.101368 25 6 0 1.318580 5.914152 8.251416 26 6 0 0.131286 9.638790 2.778884 27 6 0 1.231672 9.289179 1.994279 28 6 0 1.335879 9.767950 0.697234 29 6 0 0.380524 10.596490 0.128514 30 6 0 -0.718600 10.956434 0.900975 31 6 0 -0.820459 10.477265 2.196862 32 1 0 4.091413 12.124332 5.220182 33 1 0 0.276480 12.746425 3.676348 34 1 0 0.997268 7.913144 5.318971 35 1 0 -2.136149 8.941248 4.147951 36 1 0 -2.701703 7.266981 9.025947 37 1 0 -1.153525 6.599137 10.489447 38 1 0 0.437911 5.499657 12.001404 39 1 0 3.170826 4.934748 8.721580 40 1 0 1.558559 6.029068 7.200031 41 1 0 2.000692 8.646644 2.403730 42 1 0 0.497477 10.950914 -0.888915 43 1 0 -1.494067 11.606844 0.512989 44 1 0 -0.934593 10.926518 5.069134 45 1 0 0.046194 9.996509 6.214949 46 1 0 -0.408805 6.454931 3.698096 47 1 0 -2.181147 6.478684 3.652137 48 1 0 -1.252962 7.378541 2.443028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808445 0.000000 3 F 8.707285 5.428054 0.000000 4 O 4.656875 4.239413 4.792201 0.000000 5 N 5.384882 3.640015 5.500449 2.948421 0.000000 6 N 6.105164 4.938786 5.762832 3.081489 1.358760 7 N 7.544822 4.866167 5.451452 4.680530 2.198894 8 N 2.566721 5.249743 7.463353 2.821518 4.522795 9 N 9.330310 12.659433 13.294206 9.074646 10.438939 10 C 7.316964 5.463327 5.692078 4.142942 2.083134 11 C 6.394314 3.608893 5.306343 4.010749 1.348990 12 C 3.973381 2.979237 5.832121 2.422397 1.446629 13 C 3.996007 2.872969 4.883872 1.410352 2.492949 14 C 2.847417 3.021666 5.881983 2.443200 3.840383 15 C 3.774681 3.884354 5.616362 2.923399 5.037192 16 C 1.742229 4.192555 7.181076 2.964140 4.305083 17 C 1.712169 6.237100 9.547665 5.011054 5.943283 18 C 2.547170 6.296561 8.830504 4.126032 5.459221 19 C 8.183335 11.552050 12.394182 8.052025 9.440516 20 C 3.979677 7.590274 9.559074 4.815722 6.236586 21 C 4.688091 8.695594 10.935863 6.168118 7.297602 22 C 6.062934 9.926045 11.752692 7.055852 8.234149 23 C 6.765303 10.194771 11.343207 6.842808 8.259835 24 C 6.302230 9.275642 10.022848 5.654271 7.340327 25 C 4.990632 7.948404 9.061961 4.508016 6.277729 26 C 5.216189 2.375346 3.628895 2.354246 2.897339 27 C 6.401633 3.626380 2.350973 2.643508 3.577469 28 C 7.563445 4.079828 1.348281 4.028983 4.537397 29 C 7.787902 3.621108 2.355152 4.943426 4.943764 30 C 6.851603 2.348908 3.612345 4.794435 4.470385 31 C 5.527817 1.359682 4.068873 3.681711 3.465744 32 H 8.199401 6.525960 6.148936 4.831243 3.124778 33 H 6.396469 2.959534 5.426585 4.543596 2.134500 34 H 4.152484 4.774850 5.737965 0.974499 3.370060 35 H 2.827620 2.295127 6.196617 3.360272 4.066256 36 H 2.443703 7.125595 10.623521 6.071779 6.842983 37 H 4.402373 8.712008 11.463323 6.685905 7.566084 38 H 6.754749 10.794562 12.810522 8.090248 9.112842 39 H 7.132378 9.715758 9.865784 5.820391 7.642057 40 H 4.942550 7.319391 8.033691 3.613550 5.707146 41 H 6.565750 4.515881 2.590085 2.248026 3.778106 42 H 8.821020 4.508997 2.598087 5.987124 5.902099 43 H 7.277800 2.560853 4.511841 5.763448 5.170735 44 H 3.814582 2.340258 6.288305 3.365564 2.062094 45 H 3.532685 3.910056 6.708678 2.639297 2.061829 46 H 4.269835 4.723266 5.535461 2.583971 5.198547 47 H 3.571130 4.462761 6.579758 3.918513 5.949530 48 H 4.662985 3.586962 4.868598 3.297944 5.198912 6 7 8 9 10 6 N 0.000000 7 N 2.276353 0.000000 8 N 4.753941 6.666754 0.000000 9 N 9.682092 11.922488 7.611959 0.000000 10 C 1.326545 1.359442 6.063833 10.694049 0.000000 11 C 2.214345 1.323539 5.789759 11.728956 2.084209 12 C 2.448754 3.604626 3.355628 10.020213 3.477075 13 C 3.236640 4.402171 2.989139 10.030317 4.235692 14 C 4.647040 5.851581 2.474237 10.030907 5.726661 15 C 5.706856 6.881405 3.143088 10.311042 6.728782 16 C 4.901727 6.482722 1.307351 8.873624 6.142358 17 C 6.323272 8.114559 2.311328 7.741292 7.616284 18 C 5.604262 7.599174 1.379015 6.841847 6.929085 19 C 8.759260 11.019055 6.479355 1.149894 9.832095 20 C 6.074930 8.244363 2.457835 5.378425 7.373926 21 C 7.106247 9.261536 3.740331 4.815292 8.372798 22 C 7.851550 10.069669 4.881326 3.495705 9.059511 23 C 7.702491 9.971740 5.088533 2.572895 8.856636 24 C 6.761136 9.034725 4.238782 3.495833 7.917084 25 C 5.886963 8.131220 2.855405 4.816618 7.128986 26 C 3.757349 4.172511 4.446514 11.385298 4.357076 27 C 4.057709 4.346432 5.224045 11.601419 4.433425 28 C 5.058771 4.775767 6.572831 12.929633 5.133862 29 C 5.726733 5.051308 7.236341 13.994748 5.718051 30 C 5.514532 4.891372 6.701930 13.825628 5.652622 31 C 4.593023 4.451879 5.369259 12.584959 5.005903 32 H 2.100518 2.149309 6.756039 10.624997 1.081503 33 H 3.241538 2.153813 6.177731 12.549979 3.146298 34 H 3.383012 5.270117 1.989505 8.202271 4.593481 35 H 5.104737 5.977991 3.324932 10.932169 6.078425 36 H 7.198127 8.979406 3.354975 7.697977 8.474560 37 H 7.520970 9.570704 4.089728 5.619768 8.785310 38 H 8.736537 10.922533 5.843841 3.480512 9.919768 39 H 6.936818 9.181653 4.874435 3.481104 8.004327 40 H 5.327741 7.524782 2.495562 5.631949 6.550330 41 H 3.912237 4.597110 4.983447 10.822407 4.369673 42 H 6.643857 5.731490 8.311012 15.007105 6.490849 43 H 6.308302 5.471454 7.454887 14.720292 6.383885 44 H 3.291049 3.935230 3.921215 10.819647 4.122392 45 H 2.600380 4.220448 2.749178 9.081394 3.813693 46 H 5.617079 7.008443 2.951281 9.575113 6.667987 47 H 6.658986 7.864010 3.443029 10.480800 7.725872 48 H 5.949665 6.803977 4.152897 11.271806 6.811460 11 12 13 14 15 11 C 0.000000 12 C 2.518269 0.000000 13 C 3.404100 1.550411 0.000000 14 C 4.733240 2.538280 1.563270 0.000000 15 C 5.855938 3.902753 2.549088 1.528241 0.000000 16 C 5.419290 2.923095 2.515183 1.500140 2.483838 17 C 7.131313 4.677968 4.788272 3.907556 4.703127 18 C 6.749246 4.323405 4.268428 3.664032 4.341378 19 C 10.749939 8.951454 8.956730 8.912146 9.224076 20 C 7.576018 5.321810 5.293558 4.924114 5.454846 21 C 8.617935 6.415104 6.567818 6.147277 6.737447 22 C 9.561415 7.496806 7.636851 7.343899 7.848093 23 C 9.591208 7.661569 7.658982 7.540693 7.903664 24 C 8.668588 6.775356 6.601712 6.586708 6.847944 25 C 7.621110 5.559507 5.335581 5.223394 5.545831 26 C 3.230527 2.515447 1.519744 2.534846 3.010628 27 C 3.777505 3.586859 2.533288 3.620494 3.668125 28 C 4.355037 4.722476 3.805629 4.769776 4.680589 29 C 4.494911 5.077523 4.348585 5.129246 5.144439 30 C 4.034403 4.383726 3.844144 4.430260 4.698699 31 C 3.375671 3.098794 2.555491 3.131878 3.666900 32 H 3.128364 4.465841 5.143637 6.643974 7.570807 33 H 1.081908 2.840151 3.645630 4.763326 5.881119 34 H 4.591276 2.647010 1.926556 2.488414 3.037188 35 H 4.740782 2.757319 2.164834 1.094099 2.150946 36 H 8.008671 5.616661 5.839622 4.943715 5.714519 37 H 8.841029 6.600453 6.875126 6.320339 7.013322 38 H 10.420491 8.381935 8.611310 8.278835 8.822296 39 H 8.931726 7.212979 6.930670 7.059465 7.194235 40 H 7.022818 5.025287 4.586307 4.590393 4.786313 41 H 4.209630 3.834916 2.731389 3.861370 3.798024 42 H 5.311776 6.124250 5.432035 6.180563 6.113102 43 H 4.590197 5.059144 4.691962 5.108160 5.425375 44 H 2.676081 1.092011 2.189885 2.726469 4.172458 45 H 3.301446 1.092454 2.173495 2.811496 4.205269 46 H 6.127498 4.195296 2.776683 2.165507 1.092580 47 H 6.780022 4.702105 3.504955 2.169964 1.092194 48 H 5.800018 4.235488 2.808192 2.170193 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429537 0.000000 18 C 2.226709 1.375381 0.000000 19 C 7.732970 6.604928 5.691954 0.000000 20 C 3.590178 2.532407 1.463474 4.228531 0.000000 21 C 4.722942 3.010234 2.498897 3.713523 1.404445 22 C 5.977399 4.391284 3.769076 2.450394 2.425932 23 C 6.326061 5.206869 4.268958 1.423001 2.805530 24 C 5.536995 4.951690 3.760832 2.450108 2.426228 25 C 4.153371 3.776057 2.485043 3.714501 1.403815 26 C 3.855141 6.213720 5.755846 10.337947 6.780171 27 C 4.880160 7.236876 6.582774 10.617228 7.421710 28 C 6.132536 8.524356 7.934086 11.963774 8.802880 29 C 6.574002 8.959943 8.562177 12.989600 9.579254 30 C 5.857309 8.162717 7.950871 12.771623 9.099055 31 C 4.510425 6.795134 6.590042 11.511990 7.759522 32 H 6.985969 8.346159 7.560471 9.848023 7.826693 33 H 5.585944 7.357944 7.146293 11.535654 8.123628 34 H 2.479716 4.236154 3.231688 7.154614 3.844801 35 H 2.115099 4.248159 4.326950 9.799632 5.695815 36 H 3.488310 1.080464 2.219170 6.601154 2.938407 37 H 4.833621 2.704916 2.726201 4.579353 2.163805 38 H 6.867087 5.048068 4.643127 2.673724 3.409270 39 H 6.177774 5.896164 4.631203 2.673639 3.409669 40 H 3.770565 4.056087 2.686943 4.589497 2.152460 41 H 4.911837 7.163138 6.328583 9.881426 6.983700 42 H 7.639034 10.027319 9.640594 14.016314 10.653113 43 H 6.496877 8.706571 8.639780 13.648469 9.860683 44 H 3.174980 4.812959 4.765833 9.729456 5.918936 45 H 2.601604 3.894509 3.488063 8.006911 4.398028 46 H 2.768565 4.831401 4.180253 8.525230 5.055364 47 H 2.706897 4.546303 4.402067 9.386618 5.560688 48 H 3.437338 5.732794 5.396703 10.201190 6.502680 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789344 2.428567 1.403556 0.000000 25 C 2.415308 2.789614 2.413223 1.384702 0.000000 26 C 8.075782 9.124971 9.076374 7.948584 6.725415 27 C 8.775970 9.696191 9.451338 8.210595 7.109861 28 C 10.157569 11.081727 10.818575 9.559660 8.480432 29 C 10.894352 11.917115 11.782537 10.581488 9.422620 30 C 10.347289 11.466334 11.492863 10.387585 9.143505 31 C 8.985464 10.125033 10.207491 9.151227 7.877507 32 H 8.775979 9.319238 8.997972 8.071166 7.446027 33 H 9.157957 10.194729 10.319994 9.417096 8.288375 34 H 5.203785 6.090578 5.911089 4.758259 3.563488 35 H 6.809946 8.078714 8.404676 7.536431 6.159293 36 H 2.898486 4.226822 5.275152 5.303159 4.311928 37 H 1.085370 2.131105 3.391108 3.874617 3.404305 38 H 2.145932 1.084650 2.159882 3.410880 3.874247 39 H 3.874138 3.411154 2.158706 1.084806 2.147347 40 H 3.397391 3.874118 3.396934 2.142094 1.084530 41 H 8.357625 9.164126 8.786175 7.490966 6.490548 42 H 11.973694 12.987463 12.827125 11.607119 10.468468 43 H 11.059151 12.229747 12.341641 11.285409 10.010044 44 H 6.914314 8.087508 8.402501 7.608798 6.350395 45 H 5.411793 6.482581 6.712034 5.927354 4.736222 46 H 6.400326 7.381404 7.268048 6.119946 4.899900 47 H 6.737742 7.886293 8.054065 7.104589 5.806906 48 H 7.803794 8.900531 8.903741 7.793257 6.518791 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408525 1.386508 0.000000 29 C 2.829093 2.431993 1.386587 0.000000 30 C 2.446432 2.789016 2.382203 1.390802 0.000000 31 C 1.395567 2.379880 2.720625 2.394710 1.385388 32 H 5.274511 5.159716 5.796772 6.483061 6.569304 33 H 3.237888 3.961603 4.343819 4.149720 3.449195 34 H 3.190583 3.605828 4.991534 5.875505 5.632451 35 H 2.739009 4.012677 4.964460 5.022882 4.075938 36 H 7.257900 8.306930 9.587720 9.987496 9.141112 37 H 8.387074 9.224607 10.588954 11.210756 10.541062 38 H 10.113422 10.730009 12.116473 12.920778 12.423101 39 H 8.165933 8.244876 9.545522 10.662171 10.608968 40 H 5.883345 6.151019 7.504345 8.500321 8.315196 41 H 2.149366 1.082541 2.147425 3.406384 3.871428 42 H 3.912609 3.407816 2.148997 1.083723 2.163927 43 H 3.413105 3.872395 3.379952 2.163961 1.083936 44 H 2.835416 4.102233 5.060714 5.123297 4.173859 45 H 3.455683 4.440690 5.671041 6.125067 5.453869 46 H 3.357619 3.691493 4.798457 5.524261 5.308803 47 H 4.012005 4.721727 5.649796 5.994531 5.455105 48 H 2.671641 3.166277 3.931814 4.287241 3.932528 31 32 33 34 35 31 C 0.000000 32 H 5.998314 0.000000 33 H 2.922540 4.162227 0.000000 34 H 4.430171 5.226624 5.155419 0.000000 35 H 2.810185 7.075608 4.530183 3.499512 0.000000 36 H 7.776980 9.177371 8.216574 5.276513 5.188243 37 H 9.160665 9.262954 9.287216 5.752073 6.831222 38 H 11.067480 10.159693 11.038490 7.126900 8.952488 39 H 9.445729 8.049682 9.739296 5.017265 8.070570 40 H 7.104779 6.891110 7.693046 2.720878 5.607749 41 H 3.369401 4.939416 4.626086 3.169150 4.499173 42 H 3.388704 7.184313 4.910634 6.929335 6.028662 43 H 2.136615 7.322776 3.800043 6.553445 4.553090 44 H 2.909434 5.168975 2.592028 3.588164 2.496720 45 H 4.138507 4.677712 3.749608 2.459212 3.185698 46 H 4.313043 7.396676 6.328743 2.594352 3.060697 47 H 4.467432 8.583537 6.732391 3.865014 2.512385 48 H 3.138430 7.667950 5.716156 3.690580 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.232644 0.000000 38 H 4.672681 2.455105 0.000000 39 H 6.326021 4.959390 4.306412 0.000000 40 H 4.797523 4.301236 4.958760 2.472256 0.000000 41 H 8.238310 8.917409 10.220624 7.420419 5.481942 42 H 11.050367 12.293530 13.995716 11.649148 9.527933 43 H 9.631369 11.167937 13.153477 11.561101 9.227494 44 H 5.671971 6.939304 8.910159 8.129952 5.894195 45 H 4.785705 5.590420 7.338813 6.455071 4.358695 46 H 5.856860 6.833582 8.400857 6.352960 4.039236 47 H 5.456210 6.915151 8.805011 7.531707 5.174467 48 H 6.741375 8.084690 9.886951 8.059916 5.688129 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954900 2.522266 0.000000 44 H 4.573631 6.127786 4.640508 0.000000 45 H 4.490834 7.181882 6.121923 1.771934 0.000000 46 H 3.504948 6.486592 6.153447 4.706515 4.368563 47 H 4.873023 6.913538 6.051806 4.831667 4.889186 48 H 3.492262 5.189192 4.654216 4.425599 4.771682 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398098 0.0703590 0.0647082 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2467002273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000490 0.000187 -0.000266 Rot= 1.000000 0.000003 0.000016 0.000015 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2899 2408. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1277 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902149 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013312 -0.000009444 -0.000067938 2 9 -0.000002982 0.000000231 0.000000318 3 9 -0.000000522 -0.000001322 -0.000002806 4 8 -0.000046553 -0.000046567 0.000069984 5 7 -0.000154064 0.000246247 0.000230250 6 7 0.000037300 -0.000072383 -0.000125482 7 7 0.000007595 -0.000012065 -0.000019511 8 7 0.000001525 0.000036008 0.000029493 9 7 0.030598662 -0.020912228 0.029103547 10 6 0.000008128 -0.000019481 -0.000030875 11 6 0.000008014 -0.000022217 -0.000031310 12 6 0.000010434 -0.000074982 -0.000133013 13 6 0.000025113 -0.000010193 0.000000476 14 6 -0.000022896 -0.000008147 -0.000089835 15 6 -0.000030876 0.000014376 -0.000011942 16 6 -0.000036026 0.000038630 -0.000011767 17 6 0.000049740 -0.000027891 -0.000000883 18 6 -0.000074943 0.000027233 -0.000008683 19 6 -0.029761923 0.020347150 -0.028314355 20 6 0.000134126 -0.000080905 0.000115351 21 6 -0.000089592 0.000095033 -0.000229045 22 6 0.000597317 -0.000235790 -0.000199389 23 6 -0.001014455 0.000696405 -0.000983626 24 6 -0.000120958 -0.000088597 0.000662510 25 6 -0.000218136 0.000121586 -0.000069509 26 6 0.000103387 -0.000010130 0.000008213 27 6 -0.000033512 -0.000051495 -0.000022247 28 6 -0.000004391 0.000000978 0.000000519 29 6 0.000000368 0.000001272 0.000000031 30 6 -0.000004256 -0.000000756 0.000000435 31 6 0.000027564 0.000039809 0.000014421 32 1 -0.000001391 0.000004395 0.000003476 33 1 -0.000006573 0.000013927 0.000021693 34 1 -0.000002725 0.000007158 0.000018659 35 1 0.000008489 0.000027300 0.000031424 36 1 0.000008775 0.000004373 0.000000575 37 1 -0.000021664 0.000009758 -0.000018635 38 1 0.000001390 -0.000004165 0.000024092 39 1 0.000022838 -0.000009914 -0.000005406 40 1 -0.000018902 0.000009417 -0.000015156 41 1 0.000002269 0.000005513 0.000002479 42 1 -0.000003560 -0.000001941 -0.000001056 43 1 -0.000000866 0.000001855 0.000001064 44 1 -0.000059220 -0.000088962 0.000041858 45 1 0.000092491 0.000044652 0.000010663 46 1 -0.000005981 -0.000006386 0.000008606 47 1 -0.000006380 0.000005530 -0.000004801 48 1 0.000011134 -0.000002875 -0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.030598662 RMS 0.005480991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122419 RMS 0.002924059 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314938 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00004 0.00000 -0.00004 -0.00004 3.29230 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56943 0.00000 0.00000 0.00000 0.00000 2.56943 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66518 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54922 0.00000 0.00000 0.00000 0.00000 2.54922 R9 2.73373 0.00000 0.00000 0.00000 0.00000 2.73374 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50113 0.00000 0.00000 0.00000 0.00000 2.50113 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92985 0.00000 0.00000 0.00000 0.00000 2.92985 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87190 0.00000 0.00000 0.00000 0.00000 2.87190 R23 2.88796 -0.00000 0.00000 -0.00000 -0.00000 2.88796 R24 2.83485 0.00000 0.00000 0.00000 0.00000 2.83486 R25 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62823 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85581 -0.00001 0.00000 -0.00001 -0.00001 1.85580 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12158 0.00000 0.00000 0.00001 0.00001 2.12158 A5 2.24259 -0.00001 0.00000 -0.00001 -0.00001 2.24258 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13698 A14 2.21355 0.00000 0.00000 0.00000 0.00000 2.21355 A15 1.96390 0.00001 0.00000 0.00001 0.00001 1.96390 A16 1.88185 -0.00001 0.00000 -0.00001 -0.00001 1.88185 A17 1.88104 0.00001 0.00000 0.00001 0.00001 1.88105 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93285 A19 1.90991 -0.00001 0.00000 -0.00001 -0.00001 1.90990 A20 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91486 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92666 A23 1.86517 -0.00000 0.00000 -0.00000 -0.00000 1.86517 A24 1.90614 -0.00001 0.00000 -0.00001 -0.00001 1.90614 A25 1.92039 0.00001 0.00000 0.00001 0.00001 1.92040 A26 1.93038 0.00001 0.00000 0.00001 0.00001 1.93039 A27 1.93870 0.00001 0.00000 0.00001 0.00001 1.93871 A28 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A29 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A30 1.92341 0.00001 0.00000 0.00001 0.00001 1.92342 A31 1.90407 -0.00000 0.00000 -0.00000 -0.00000 1.90407 A32 1.88873 0.00000 0.00000 0.00000 0.00000 1.88874 A33 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92561 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 A39 1.98744 -0.00001 0.00000 -0.00002 -0.00002 1.98742 A40 2.14108 0.00002 0.00000 0.00002 0.00002 2.14110 A41 2.15467 -0.00001 0.00000 -0.00001 -0.00001 2.15466 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99141 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07477 0.00004 0.00000 0.00004 0.00004 2.07481 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09085 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09179 0.00003 0.00000 0.00004 0.00004 2.09182 A66 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.15049 0.00000 0.00000 0.00000 0.00000 2.15050 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D2 3.13874 -0.00001 0.00000 -0.00001 -0.00001 3.13873 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D5 1.24627 -0.00002 0.00000 -0.00002 -0.00002 1.24625 D6 -0.85523 -0.00000 0.00000 -0.00000 -0.00000 -0.85523 D7 -2.95538 -0.00000 0.00000 -0.00001 -0.00001 -2.95539 D8 0.00744 0.00001 0.00000 0.00001 0.00001 0.00745 D9 3.06138 -0.00007 0.00000 -0.00007 -0.00007 3.06130 D10 -0.00924 -0.00001 0.00000 -0.00001 -0.00001 -0.00925 D11 -3.13327 -0.00001 0.00000 -0.00001 -0.00001 -3.13329 D12 -3.05537 0.00007 0.00000 0.00008 0.00008 -3.05530 D13 0.10378 0.00007 0.00000 0.00007 0.00007 0.10385 D14 -1.42334 0.00011 0.00000 0.00011 0.00011 -1.42322 D15 2.72326 0.00010 0.00000 0.00011 0.00011 2.72337 D16 0.68394 0.00010 0.00000 0.00011 0.00011 0.68405 D17 1.61277 0.00001 0.00000 0.00002 0.00002 1.61278 D18 -0.52382 0.00001 0.00000 0.00001 0.00001 -0.52381 D19 -2.56314 0.00001 0.00000 0.00001 0.00001 -2.56312 D20 -0.00360 -0.00001 0.00000 -0.00001 -0.00001 -0.00361 D21 3.12881 -0.00001 0.00000 -0.00001 -0.00001 3.12880 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D24 0.00643 0.00001 0.00000 0.00001 0.00001 0.00643 D25 3.12950 0.00001 0.00000 0.00001 0.00001 3.12952 D26 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D27 3.13984 0.00001 0.00000 0.00001 0.00001 3.13985 D28 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 1.13027 0.00010 0.00000 0.00010 0.00010 1.13038 D31 -3.03900 0.00009 0.00000 0.00009 0.00009 -3.03891 D32 -0.91702 0.00009 0.00000 0.00010 0.00010 -0.91692 D33 -3.04534 0.00010 0.00000 0.00010 0.00010 -3.04524 D34 -0.93143 0.00009 0.00000 0.00009 0.00009 -0.93134 D35 1.19055 0.00009 0.00000 0.00010 0.00010 1.19064 D36 -0.96035 0.00009 0.00000 0.00010 0.00010 -0.96026 D37 1.15356 0.00008 0.00000 0.00008 0.00008 1.15364 D38 -3.00765 0.00008 0.00000 0.00009 0.00009 -3.00756 D39 -1.00626 -0.00001 0.00000 -0.00001 -0.00001 -1.00627 D40 1.13242 -0.00001 0.00000 -0.00001 -0.00001 1.13241 D41 -3.09141 -0.00001 0.00000 -0.00001 -0.00001 -3.09142 D42 -3.11297 -0.00001 0.00000 -0.00001 -0.00001 -3.11297 D43 -0.97429 -0.00000 0.00000 -0.00000 -0.00000 -0.97429 D44 1.08506 -0.00001 0.00000 -0.00001 -0.00001 1.08506 D45 1.05431 -0.00001 0.00000 -0.00001 -0.00001 1.05429 D46 -3.09020 -0.00001 0.00000 -0.00001 -0.00001 -3.09021 D47 -1.03085 -0.00001 0.00000 -0.00002 -0.00002 -1.03086 D48 -0.00804 0.00004 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-0.00000 0.00285 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.12798 -0.00000 0.00000 -0.00000 -0.00000 -3.12798 D88 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D89 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D90 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D92 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D95 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D96 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D102 0.02311 -0.00000 0.00000 -0.00000 -0.00000 0.02311 D103 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D104 3.13386 -0.00000 0.00000 -0.00000 -0.00000 3.13386 D105 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D106 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D107 -3.11140 -0.00000 0.00000 -0.00000 -0.00000 -3.11140 D108 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D109 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D110 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D111 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D112 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D121 3.11555 0.00000 0.00000 0.00000 0.00000 3.11555 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D123 -0.02106 0.00000 0.00000 0.00000 0.00000 -0.02106 D124 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031579 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.595776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898566 8.117470 6.742624 2 9 0 -1.891751 10.874319 2.933650 3 9 0 2.410176 9.412886 -0.036440 4 8 0 1.157569 8.360195 4.467771 5 7 0 1.097197 11.264288 4.973922 6 7 0 2.326863 11.018848 5.497286 7 7 0 2.367340 12.872369 4.176450 8 7 0 -0.470974 7.314052 6.520594 9 7 0 3.595918 3.989723 12.066973 10 6 0 3.040830 12.013671 4.987085 11 6 0 1.146475 12.361440 4.190593 12 6 0 -0.010177 10.357692 5.184983 13 6 0 0.017324 9.150135 4.212962 14 6 0 -1.284197 8.305684 4.404641 15 6 0 -1.282714 7.078973 3.493215 16 6 0 -1.427853 7.886178 5.837751 17 6 0 -2.152348 7.396025 8.104361 18 6 0 -0.858394 7.031643 7.813595 19 6 0 2.832352 4.511691 11.340115 20 6 0 0.085579 6.388185 8.728384 21 6 0 -0.214678 6.229479 10.091044 22 6 0 0.678969 5.614984 10.949929 23 6 0 1.908080 5.143227 10.460421 24 6 0 2.221307 5.299098 9.101450 25 6 0 1.317777 5.914401 8.251281 26 6 0 0.131193 9.639041 2.778519 27 6 0 1.231614 9.289285 1.994027 28 6 0 1.336015 9.768032 0.696989 29 6 0 0.380824 10.596687 0.128164 30 6 0 -0.718334 10.956777 0.900510 31 6 0 -0.820386 10.477632 2.196391 32 1 0 4.091189 12.124426 5.219737 33 1 0 0.276226 12.746743 3.676071 34 1 0 0.996732 7.913342 5.318722 35 1 0 -2.136451 8.941707 4.147365 36 1 0 -2.702487 7.267433 9.025343 37 1 0 -1.154267 6.599401 10.489015 38 1 0 0.437230 5.499766 12.001016 39 1 0 3.169985 4.934867 8.721740 40 1 0 1.557872 6.029295 7.199914 41 1 0 2.000514 8.646659 2.403564 42 1 0 0.497926 10.951087 -0.889256 43 1 0 -1.493678 11.607283 0.512439 44 1 0 -0.934879 10.926813 5.068726 45 1 0 0.045836 9.996769 6.214572 46 1 0 -0.409284 6.455236 3.697681 47 1 0 -2.181621 6.479153 3.651548 48 1 0 -1.253233 7.378917 2.442523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808552 0.000000 3 F 8.707270 5.428057 0.000000 4 O 4.656834 4.239422 4.792192 0.000000 5 N 5.384877 3.639862 5.500485 2.948490 0.000000 6 N 6.105242 4.938606 5.762654 3.081491 1.358760 7 N 7.544804 4.865862 5.451449 4.680612 2.198897 8 N 2.566706 5.249788 7.463299 2.821462 4.522800 9 N 9.357634 12.685809 13.315754 9.099145 10.462996 10 C 7.317015 5.463064 5.691890 4.142975 2.083136 11 C 6.394255 3.608636 5.306479 4.010849 1.348990 12 C 3.973365 2.979215 5.832155 2.422399 1.446631 13 C 3.995998 2.872981 4.883871 1.410351 2.492956 14 C 2.847415 3.021726 5.881963 2.443189 3.840372 15 C 3.774668 3.884417 5.616320 2.923400 5.037195 16 C 1.742208 4.192611 7.181046 2.964109 4.305079 17 C 1.712207 6.237202 9.547617 5.010984 5.943287 18 C 2.547214 6.296654 8.830454 4.125978 5.459246 19 C 8.184252 11.552871 12.394594 8.052639 9.441226 20 C 3.979798 7.590400 9.559012 4.815683 6.236645 21 C 4.688249 8.695712 10.935716 6.167999 7.297620 22 C 6.063218 9.926225 11.752509 7.055751 8.234211 23 C 6.765500 10.194921 11.343112 6.842807 8.259939 24 C 6.302411 9.275888 10.022972 5.654453 7.340546 25 C 4.990702 7.948525 9.061956 4.508051 6.277820 26 C 5.216201 2.375349 3.628898 2.354244 2.897307 27 C 6.401618 3.626381 2.350974 2.643502 3.577496 28 C 7.563448 4.079829 1.348283 4.028976 4.537397 29 C 7.787939 3.621109 2.355153 4.943422 4.943708 30 C 6.851669 2.348908 3.612346 4.794434 4.470280 31 C 5.527878 1.359683 4.068875 3.681713 3.465636 32 H 8.199485 6.525683 6.148631 4.831254 3.124780 33 H 6.396344 2.959272 5.426885 4.543716 2.134498 34 H 4.152410 4.774860 5.737963 0.974507 3.370137 35 H 2.827641 2.295206 6.196616 3.360265 4.066210 36 H 2.443730 7.125702 10.623474 6.071706 6.842986 37 H 4.402563 8.712195 11.463252 6.685833 7.566143 38 H 6.755042 10.794772 12.810362 8.090162 9.112921 39 H 7.132543 9.715979 9.865885 5.820562 7.642261 40 H 4.942614 7.319506 8.033675 3.613578 5.707225 41 H 6.565704 4.515882 2.590086 2.248015 3.778188 42 H 8.821062 4.508998 2.598087 5.987119 5.902040 43 H 7.277892 2.560852 4.511842 5.763449 5.170601 44 H 3.814499 2.340280 6.288409 3.365563 2.062089 45 H 3.532720 3.910088 6.708664 2.639250 2.061838 46 H 4.269803 4.723319 5.535405 2.583976 5.198582 47 H 3.571112 4.462834 6.579715 3.918511 5.949525 48 H 4.662987 3.587025 4.868558 3.297953 5.198905 6 7 8 9 10 6 N 0.000000 7 N 2.276353 0.000000 8 N 4.754005 6.666777 0.000000 9 N 9.704632 11.944503 7.638919 0.000000 10 C 1.326546 1.359441 6.063895 10.715254 0.000000 11 C 2.214343 1.323540 5.789747 11.752564 2.084208 12 C 2.448759 3.604625 3.355583 10.045732 3.477078 13 C 3.236595 4.402151 2.989114 10.055927 4.235645 14 C 4.647030 5.851530 2.474252 10.057552 5.726627 15 C 5.706835 6.881362 3.143122 10.337013 6.728738 16 C 4.901779 6.482708 1.307371 8.900777 6.142389 17 C 6.323371 8.114580 2.311288 7.768381 7.616374 18 C 5.604370 7.599228 1.379022 6.869162 6.929192 19 C 8.759981 11.019767 6.480198 1.176353 9.832810 20 C 6.075063 8.244463 2.457909 5.405671 7.374070 21 C 7.106343 9.261600 3.740334 4.841636 8.372909 22 C 7.851664 10.069770 4.881415 3.521058 9.059641 23 C 7.702663 9.971903 5.088675 2.600072 8.856835 24 C 6.761412 9.035009 4.239014 3.521128 7.917393 25 C 5.887115 8.131368 2.855508 4.842914 7.129163 26 C 3.757197 4.172406 4.446494 11.410280 4.356904 27 C 4.057559 4.346415 5.223999 11.624953 4.433276 28 C 5.058574 4.775687 6.572793 12.952705 5.133635 29 C 5.726496 5.051098 7.236326 14.018700 5.717743 30 C 5.514293 4.891079 6.701938 13.850722 5.652294 31 C 4.592821 4.451628 5.369270 12.610515 5.005634 32 H 2.100519 2.149308 6.756127 10.644403 1.081503 33 H 3.241536 2.153814 6.177681 12.574298 3.146297 34 H 3.383091 5.270227 1.989424 8.227359 4.593584 35 H 5.104702 5.977883 3.324950 10.959124 6.078349 36 H 7.198240 8.979432 3.354935 7.724299 8.474667 37 H 7.521113 9.570806 4.089740 5.644876 8.785464 38 H 8.736675 10.922657 5.843928 3.501698 9.919925 39 H 6.937059 9.181930 4.874643 3.502185 8.004610 40 H 5.327845 7.524908 2.495655 5.657009 6.550460 41 H 3.912148 4.597207 4.983376 10.844992 4.369624 42 H 6.643608 5.731266 8.310997 15.030703 6.490519 43 H 6.308050 5.471095 7.454910 14.745795 6.383524 44 H 3.291064 3.935225 3.921118 10.845588 4.122401 45 H 2.600429 4.220473 2.749129 9.107046 3.813738 46 H 5.617084 7.008456 2.951306 9.600283 6.667986 47 H 6.658980 7.863954 3.443080 10.506978 7.725836 48 H 5.949602 6.803900 4.152927 11.297386 6.811366 11 12 13 14 15 11 C 0.000000 12 C 2.518265 0.000000 13 C 3.404110 1.550411 0.000000 14 C 4.733196 2.538267 1.563264 0.000000 15 C 5.855916 3.902747 2.549088 1.528241 0.000000 16 C 5.419249 2.923062 2.515167 1.500142 2.483847 17 C 7.131280 4.677942 4.788253 3.907568 4.703132 18 C 6.749250 4.323387 4.268425 3.664076 4.341426 19 C 10.750647 8.952170 8.957447 8.912976 9.224887 20 C 7.576069 5.321827 5.293587 4.924209 5.454944 21 C 8.617947 6.415092 6.567793 6.147330 6.737484 22 C 9.561478 7.496853 7.636871 7.344023 7.848188 23 C 9.591318 7.661632 7.659048 7.540838 7.903812 24 C 8.668821 6.775516 6.601920 6.586967 6.848243 25 C 7.621210 5.559539 5.335651 5.223517 5.545987 26 C 3.230512 2.515455 1.519745 2.534846 3.010627 27 C 3.777603 3.586885 2.533286 3.620475 3.668091 28 C 4.355108 4.722502 3.805629 4.769765 4.680562 29 C 4.494875 5.077541 4.348589 5.129254 5.144438 30 C 4.034258 4.383731 3.844150 4.430286 4.698724 31 C 3.375518 3.098791 2.555497 3.131908 3.666931 32 H 3.128363 4.465844 5.143577 6.643941 7.570754 33 H 1.081907 2.840142 3.645665 4.763270 5.881101 34 H 4.591370 2.646998 1.926552 2.488395 3.037190 35 H 4.740680 2.757301 2.164831 1.094100 2.150944 36 H 8.008634 5.616635 5.839601 4.943722 5.714518 37 H 8.841076 6.600489 6.875151 6.320434 7.013395 38 H 10.420571 8.382000 8.611347 8.278973 8.822402 39 H 8.931958 7.213121 6.930861 7.059708 7.194525 40 H 7.022914 5.025311 4.586373 4.590518 4.786478 41 H 4.209805 3.834946 2.731383 3.861334 3.797968 42 H 5.311740 6.124269 5.432038 6.180572 6.113101 43 H 4.589987 5.059143 4.691970 5.108198 5.425415 44 H 2.676062 1.092011 2.189888 2.726417 4.172421 45 H 3.301449 1.092454 2.173487 2.811514 4.205279 46 H 6.127528 4.195297 2.776687 2.165507 1.092581 47 H 6.779978 4.702091 3.504953 2.169962 1.092194 48 H 5.799990 4.235490 2.808199 2.170198 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226763 1.375367 0.000000 19 C 7.733855 6.605810 5.692812 0.000000 20 C 3.590295 2.532482 1.463544 4.229318 0.000000 21 C 4.723023 3.010366 2.498922 3.714211 1.404345 22 C 5.977574 4.391551 3.769217 2.450828 2.425946 23 C 6.326240 5.207033 4.269096 1.423719 2.805599 24 C 5.537245 4.951782 3.760963 2.450511 2.426237 25 C 4.153494 3.776051 2.485059 3.715162 1.403713 26 C 3.855134 6.213717 5.755850 10.338613 6.780195 27 C 4.880132 7.236837 6.582740 10.617774 7.421681 28 C 6.132518 8.524333 7.934063 11.964292 8.802855 29 C 6.574006 8.959962 8.562188 12.990189 9.579271 30 C 5.857332 8.162770 7.950914 12.772308 9.099116 31 C 4.510449 6.795185 6.590089 11.512716 7.759593 32 H 6.986023 8.346292 7.560616 9.848727 7.826875 33 H 5.585860 7.357847 7.146246 11.536353 8.123636 34 H 2.479665 4.236048 3.231606 7.155271 3.844749 35 H 2.115103 4.248200 4.327011 9.800495 5.695931 36 H 3.488306 1.080461 2.219146 6.602025 2.938465 37 H 4.833725 2.705060 2.726214 4.579960 2.163712 38 H 6.867265 5.048330 4.643251 2.673891 3.409262 39 H 6.178004 5.896243 4.631310 2.673754 3.409653 40 H 3.770684 4.056071 2.686941 4.590064 2.152364 41 H 4.911789 7.163060 6.328513 9.881896 6.983626 42 H 7.639039 10.027341 9.640606 14.016879 10.653127 43 H 6.496915 8.706654 8.639847 13.649196 9.860770 44 H 3.174883 4.812875 4.765764 9.730166 5.918916 45 H 2.601605 3.894507 3.488048 8.007618 4.398035 46 H 2.768569 4.831374 4.180274 8.525982 5.055428 47 H 2.706912 4.546323 4.402138 9.387486 5.560821 48 H 3.437350 5.732809 5.396750 10.201966 6.502769 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404596 0.000000 24 C 2.789073 2.428058 1.403285 0.000000 25 C 2.415041 2.789343 2.413187 1.384830 0.000000 26 C 8.075752 9.124968 9.076414 7.948783 6.725478 27 C 8.775868 9.696087 9.451309 8.210759 7.109887 28 C 10.157474 11.081621 10.818535 9.559817 8.480456 29 C 10.894315 11.917083 11.782541 10.581668 9.422670 30 C 10.347315 11.466387 11.492925 10.387793 9.143584 31 C 8.985502 10.125110 10.207576 9.151446 7.877595 32 H 8.776134 9.319399 8.998215 8.071509 7.446239 33 H 9.157925 10.194764 10.320068 9.417298 8.288442 34 H 5.203649 6.090478 5.911105 4.758455 3.563528 35 H 6.810045 8.078896 8.404842 7.536685 6.159416 36 H 2.898666 4.227158 5.275323 5.303196 4.311889 37 H 1.085380 2.131260 3.391051 3.874354 3.404068 38 H 2.146033 1.084664 2.159619 3.410378 3.873990 39 H 3.873881 3.410652 2.158432 1.084819 2.147439 40 H 3.397152 3.873854 3.396862 2.142236 1.084536 41 H 8.357463 9.163946 8.786099 7.491102 6.490544 42 H 11.973654 12.987421 12.827118 11.607293 10.468514 43 H 11.059218 12.229851 12.341732 11.285630 10.010138 44 H 6.914283 8.087557 8.402539 7.608913 6.350384 45 H 5.411782 6.482631 6.712083 5.927466 4.736216 46 H 6.400307 7.381424 7.268163 6.120244 4.900052 47 H 6.737827 7.886452 8.054260 7.104910 5.807088 48 H 7.803824 8.900608 8.903870 7.793548 6.518938 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408527 1.386508 0.000000 29 C 2.829096 2.431992 1.386586 0.000000 30 C 2.446434 2.789015 2.382202 1.390803 0.000000 31 C 1.395568 2.379879 2.720626 2.394711 1.385388 32 H 5.274301 5.159496 5.796450 6.482662 6.568915 33 H 3.237970 3.961824 4.344054 4.149859 3.449184 34 H 3.190584 3.605827 4.991533 5.875506 5.632454 35 H 2.739019 4.012672 4.964467 5.022909 4.075982 36 H 7.257897 8.306891 9.587699 9.987519 9.141172 37 H 8.387107 9.224572 10.588933 11.210800 10.541166 38 H 10.113442 10.729927 12.116391 12.920774 12.423185 39 H 8.166112 8.245020 9.545657 10.662325 10.609150 40 H 5.883402 6.151036 7.504360 8.500363 8.315268 41 H 2.149366 1.082541 2.147425 3.406383 3.871427 42 H 3.912612 3.407815 2.148997 1.083723 2.163928 43 H 3.413107 3.872394 3.379951 2.163962 1.083936 44 H 2.835475 4.102313 5.060813 5.123399 4.173945 45 H 3.455679 4.440676 5.671033 6.125070 5.453882 46 H 3.357617 3.691453 4.798421 5.524250 5.308818 47 H 4.012005 4.721694 5.649771 5.994535 5.455139 48 H 2.671645 3.166247 3.931789 4.287242 3.932557 31 32 33 34 35 31 C 0.000000 32 H 5.998010 0.000000 33 H 2.922478 4.162226 0.000000 34 H 4.430175 5.226729 5.155502 0.000000 35 H 2.810230 7.075535 4.530059 3.499493 0.000000 36 H 7.777034 9.177529 8.216464 5.276406 5.188281 37 H 9.160773 9.263153 9.287213 5.751971 6.831370 38 H 11.067584 10.159886 11.038537 7.126812 8.952689 39 H 9.445924 8.049994 9.739508 5.017457 8.070808 40 H 7.104862 6.891257 7.693127 2.720918 5.607872 41 H 3.369400 4.939294 4.626352 3.169145 4.499153 42 H 3.388705 7.183876 4.910779 6.929336 6.028690 43 H 2.136616 7.322352 3.799935 6.553450 4.553146 44 H 2.909499 5.168989 2.591990 3.588123 2.496663 45 H 4.138521 4.677767 3.749590 2.459150 3.185731 46 H 4.313067 7.396663 6.328780 2.594364 3.060696 47 H 4.467469 8.583500 6.732333 3.865009 2.512379 48 H 3.138466 7.667830 5.716156 3.690592 2.475656 36 37 38 39 40 36 H 0.000000 37 H 2.232843 0.000000 38 H 4.673019 2.455241 0.000000 39 H 6.326054 4.959141 4.305892 0.000000 40 H 4.797483 4.301035 4.958510 2.472374 0.000000 41 H 8.238230 8.917310 10.220464 7.420540 5.481925 42 H 11.050395 12.293574 13.995703 11.649294 9.527970 43 H 9.631461 11.168087 13.153615 11.561294 9.227580 44 H 5.671887 6.939319 8.910228 8.130057 5.894188 45 H 4.785706 5.590458 7.338880 6.455157 4.358670 46 H 5.856827 6.833593 8.400885 6.353255 4.039401 47 H 5.456222 6.915263 8.805180 7.532021 5.174658 48 H 6.741385 8.084767 9.887045 8.060198 5.688282 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954899 2.522266 0.000000 44 H 4.573700 6.127894 4.640588 0.000000 45 H 4.490807 7.181886 6.121943 1.771933 0.000000 46 H 3.504883 6.486579 6.153476 4.706486 4.368562 47 H 4.872966 6.913543 6.051859 4.831608 4.889201 48 H 3.492213 5.189192 4.654258 4.425591 4.771696 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396569 0.0703081 0.0646559 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3685290603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000534 -0.000267 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2626 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2784 2668. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976777 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012113 -0.000041144 0.000009716 2 9 -0.000002268 -0.000001969 0.000001807 3 9 -0.000003217 -0.000000646 -0.000000586 4 8 -0.000054072 -0.000052919 0.000080853 5 7 -0.000154301 0.000242897 0.000228960 6 7 0.000039290 -0.000073238 -0.000124190 7 7 0.000003487 -0.000013681 -0.000019404 8 7 0.000013192 0.000029031 0.000005246 9 7 -0.010067642 0.006884591 -0.009580931 10 6 0.000007262 -0.000021327 -0.000029185 11 6 0.000008365 -0.000019005 -0.000033284 12 6 0.000013047 -0.000070819 -0.000132653 13 6 0.000034706 -0.000003528 0.000000838 14 6 -0.000025076 -0.000002426 -0.000093758 15 6 -0.000032760 0.000005054 -0.000007635 16 6 0.000031990 0.000003851 0.000012003 17 6 -0.000017668 0.000001258 -0.000001443 18 6 0.000026546 -0.000009363 0.000003339 19 6 0.009800149 -0.006695599 0.009319084 20 6 -0.000041318 0.000029383 -0.000037124 21 6 0.000030770 -0.000033811 0.000074888 22 6 -0.000192944 0.000079564 0.000066050 23 6 0.000335796 -0.000231152 0.000322637 24 6 0.000042826 0.000031210 -0.000218426 25 6 0.000075719 -0.000033287 0.000024103 26 6 0.000099910 -0.000010733 0.000004629 27 6 -0.000032395 -0.000052689 -0.000020360 28 6 -0.000001473 0.000000010 -0.000000601 29 6 -0.000001125 0.000001721 0.000000959 30 6 -0.000003056 -0.000001232 0.000000119 31 6 0.000026624 0.000040163 0.000014511 32 1 -0.000001679 0.000004108 0.000003544 33 1 -0.000006823 0.000014269 0.000021802 34 1 0.000009433 0.000015019 0.000004131 35 1 0.000008339 0.000026842 0.000033240 36 1 0.000001843 0.000007231 0.000004435 37 1 0.000006792 -0.000009805 0.000006016 38 1 0.000003514 0.000002537 -0.000007577 39 1 -0.000006653 0.000001736 -0.000000123 40 1 0.000006214 -0.000006159 0.000004034 41 1 0.000002339 0.000005748 0.000001330 42 1 -0.000003643 -0.000001930 -0.000000814 43 1 -0.000000781 0.000001660 0.000001352 44 1 -0.000059120 -0.000088696 0.000041764 45 1 0.000093773 0.000047375 0.000011874 46 1 -0.000006591 -0.000005628 0.000008364 47 1 -0.000005436 0.000005068 -0.000006186 48 1 0.000010228 0.000000459 0.000002653 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067642 RMS 0.001804536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510592 RMS 0.000962715 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315922 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00001 0.00000 0.00004 0.00004 3.29234 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56943 0.00000 0.00000 0.00000 0.00000 2.56943 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66518 0.00000 0.00000 0.00000 0.00000 2.66518 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84154 R7 2.56768 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54922 0.00000 0.00000 0.00000 0.00000 2.54923 R9 2.73374 -0.00000 0.00000 -0.00001 -0.00001 2.73373 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.50113 -0.00000 0.00000 -0.00001 -0.00001 2.50112 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92985 0.00000 0.00000 0.00001 0.00001 2.92986 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87190 -0.00000 0.00000 -0.00000 -0.00000 2.87190 R23 2.88796 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83486 0.00000 0.00000 0.00000 0.00000 2.83486 R25 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76556 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63724 -0.00000 0.00000 -0.00000 -0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85580 0.00000 0.00000 0.00001 0.00001 1.85581 A3 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A4 2.12158 0.00000 0.00000 0.00001 0.00001 2.12159 A5 2.24258 -0.00001 0.00000 -0.00003 -0.00003 2.24255 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13698 -0.00000 0.00000 -0.00000 -0.00000 2.13698 A14 2.21355 0.00000 0.00000 0.00000 0.00000 2.21356 A15 1.96390 0.00000 0.00000 0.00001 0.00001 1.96391 A16 1.88185 -0.00001 0.00000 -0.00002 -0.00002 1.88183 A17 1.88105 0.00001 0.00000 0.00003 0.00003 1.88108 A18 1.93285 0.00000 0.00000 0.00001 0.00001 1.93286 A19 1.90990 -0.00001 0.00000 -0.00002 -0.00002 1.90987 A20 1.89224 -0.00000 0.00000 -0.00001 -0.00001 1.89223 A21 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A22 1.92666 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86517 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90614 -0.00000 0.00000 -0.00001 -0.00001 1.90612 A25 1.92040 0.00001 0.00000 0.00003 0.00003 1.92043 A26 1.93039 -0.00001 0.00000 -0.00002 -0.00002 1.93037 A27 1.93871 0.00000 0.00000 0.00001 0.00001 1.93872 A28 1.92615 0.00001 0.00000 0.00002 0.00002 1.92617 A29 1.88145 -0.00000 0.00000 -0.00001 -0.00001 1.88143 A30 1.92342 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90407 0.00000 0.00000 0.00001 0.00001 1.90408 A32 1.88874 -0.00000 0.00000 -0.00002 -0.00002 1.88872 A33 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88835 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14110 -0.00001 0.00000 -0.00003 -0.00003 2.14107 A41 2.15466 0.00001 0.00000 0.00002 0.00002 2.15468 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07477 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 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-0.00405 D121 3.11555 0.00000 0.00000 0.00000 0.00000 3.11555 D122 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.02106 0.00000 0.00000 0.00000 0.00000 -0.02105 D124 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031809 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.358105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898005 8.116849 6.743243 2 9 0 -1.891366 10.874211 2.934496 3 9 0 2.409999 9.412552 -0.036290 4 8 0 1.158047 8.359934 4.468124 5 7 0 1.097385 11.264218 4.974183 6 7 0 2.327380 11.018845 5.496807 7 7 0 2.366900 12.872515 4.176149 8 7 0 -0.470326 7.313685 6.521078 9 7 0 3.579085 4.001638 12.050507 10 6 0 3.040944 12.013803 4.986311 11 6 0 1.146103 12.361448 4.190925 12 6 0 -0.009709 10.357356 5.185548 13 6 0 0.017750 9.149848 4.213456 14 6 0 -1.283735 8.305350 4.405219 15 6 0 -1.282326 7.078691 3.493725 16 6 0 -1.427267 7.885753 5.838315 17 6 0 -2.151717 7.395410 8.104897 18 6 0 -0.857723 7.031177 7.814057 19 6 0 2.832683 4.511804 11.339965 20 6 0 0.086267 6.387790 8.728766 21 6 0 -0.214091 6.228995 10.091496 22 6 0 0.679447 5.614627 10.950366 23 6 0 1.908836 5.142962 10.460716 24 6 0 2.222170 5.298949 9.101504 25 6 0 1.318590 5.914162 8.251530 26 6 0 0.131457 9.638789 2.779014 27 6 0 1.231733 9.288971 1.994347 28 6 0 1.335977 9.767755 0.697310 29 6 0 0.380766 10.596506 0.128657 30 6 0 -0.718248 10.956656 0.901179 31 6 0 -0.820141 10.477473 2.197057 32 1 0 4.091420 12.124658 5.218389 33 1 0 0.275525 12.746691 3.676917 34 1 0 0.997328 7.913066 5.319080 35 1 0 -2.136024 8.941383 4.148070 36 1 0 -2.701822 7.266720 9.025889 37 1 0 -1.153733 6.598796 10.489427 38 1 0 0.437678 5.499339 12.001423 39 1 0 3.170871 4.934858 8.721758 40 1 0 1.558637 6.029164 7.200170 41 1 0 2.000648 8.646278 2.403749 42 1 0 0.497743 10.950931 -0.888769 43 1 0 -1.493598 11.607239 0.513248 44 1 0 -0.934567 10.926289 5.069623 45 1 0 0.046697 9.996370 6.215094 46 1 0 -0.408880 6.454943 3.698088 47 1 0 -2.181220 6.478861 3.652094 48 1 0 -1.252926 7.378700 2.443052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808630 0.000000 3 F 8.707228 5.428053 0.000000 4 O 4.656910 4.239401 4.792195 0.000000 5 N 5.385039 3.639376 5.500588 2.948668 0.000000 6 N 6.105721 4.938033 5.762133 3.081450 1.358761 7 N 7.544903 4.864950 5.451408 4.680807 2.198896 8 N 2.566721 5.249788 7.463283 2.821499 4.522976 9 N 9.330311 12.659374 13.294187 9.074619 10.439266 10 C 7.317389 5.462261 5.691320 4.143015 2.083134 11 C 6.394198 3.607867 5.306861 4.011121 1.348992 12 C 3.973480 2.979095 5.832259 2.422405 1.446627 13 C 3.996065 2.872959 4.883873 1.410353 2.492966 14 C 2.847412 3.021802 5.881886 2.443202 3.840359 15 C 3.774594 3.884538 5.616153 2.923432 5.037203 16 C 1.742231 4.192664 7.180997 2.964139 4.305185 17 C 1.712169 6.237218 9.547620 5.011084 5.943544 18 C 2.547171 6.296622 8.830454 4.126039 5.459485 19 C 8.183336 11.552003 12.394159 8.052001 9.440844 20 C 3.979677 7.590294 9.559033 4.815717 6.236890 21 C 4.688090 8.695627 10.935856 6.168143 7.297968 22 C 6.062933 9.926050 11.752687 7.055865 8.234520 23 C 6.765304 10.194741 11.343179 6.842789 8.260162 24 C 6.302233 9.275597 10.022788 5.654219 7.340596 25 C 4.990634 7.948380 9.061891 4.507964 6.277980 26 C 5.216230 2.375343 3.628894 2.354241 2.897206 27 C 6.401611 3.626377 2.350973 2.643503 3.577579 28 C 7.563425 4.079827 1.348281 4.028977 4.537396 29 C 7.787926 3.621110 2.355152 4.943419 4.943532 30 C 6.851683 2.348911 3.612345 4.794428 4.469952 31 C 5.527918 1.359684 4.068870 3.681704 3.465300 32 H 8.199987 6.524838 6.147711 4.831224 3.124778 33 H 6.396021 2.958510 5.427741 4.544060 2.134497 34 H 4.152516 4.774848 5.737952 0.974499 3.370340 35 H 2.827613 2.295309 6.196547 3.360270 4.066074 36 H 2.443702 7.125721 10.623483 6.071814 6.843265 37 H 4.402370 8.712075 11.463339 6.685958 7.566480 38 H 6.754747 10.794576 12.810536 8.090275 9.113241 39 H 7.132380 9.715686 9.865702 5.820311 7.642282 40 H 4.942556 7.319356 8.033585 3.613452 5.707325 41 H 6.565691 4.515878 2.590085 2.248024 3.778442 42 H 8.821039 4.509000 2.598087 5.987117 5.901858 43 H 7.277913 2.560858 4.511841 5.763441 5.170184 44 H 3.814321 2.340287 6.288710 3.365562 2.062070 45 H 3.533102 3.910117 6.708640 2.639114 2.061855 46 H 4.269735 4.723427 5.535261 2.584029 5.198690 47 H 3.570993 4.462966 6.579514 3.918551 5.949522 48 H 4.662917 3.587161 4.868338 3.297958 5.198831 6 7 8 9 10 6 N 0.000000 7 N 2.276355 0.000000 8 N 4.754419 6.667018 0.000000 9 N 9.682920 11.923396 7.611962 0.000000 10 C 1.326545 1.359443 6.064292 10.695198 0.000000 11 C 2.214346 1.323538 5.789851 11.729402 2.084207 12 C 2.448762 3.604605 3.355554 10.020092 3.477067 13 C 3.236438 4.402061 2.989119 10.030281 4.235474 14 C 4.647018 5.851376 2.474246 10.030921 5.726530 15 C 5.706762 6.881202 3.143157 10.311164 6.728581 16 C 4.902068 6.482769 1.307350 8.873626 6.142607 17 C 6.324059 8.114902 2.311328 7.741293 7.617011 18 C 5.605000 7.599592 1.379015 6.841848 6.929814 19 C 8.760103 11.019923 6.479357 1.149894 9.833223 20 C 6.075756 8.244954 2.457837 5.378426 7.374829 21 C 7.107243 9.262246 3.740333 4.815292 8.373898 22 C 7.852551 10.070474 4.881328 3.495704 9.060688 23 C 7.703348 9.972543 5.088536 2.572895 8.857722 24 C 6.761812 9.035428 4.238783 3.495834 7.917983 25 C 5.887609 8.131812 2.855406 4.816619 7.129781 26 C 3.756732 4.172070 4.446493 11.385262 4.356370 27 C 4.057109 4.346337 5.223988 11.601392 4.432809 28 C 5.057991 4.775421 6.572782 12.929606 5.132949 29 C 5.725794 5.050458 7.236320 13.994715 5.716824 30 C 5.513575 4.890202 6.701938 13.825587 5.651317 31 C 4.592203 4.450872 5.369272 12.584916 5.004821 32 H 2.100518 2.149308 6.756625 10.626560 1.081503 33 H 3.241537 2.153813 6.177629 12.550158 3.146296 34 H 3.383266 5.270498 1.989489 8.202246 4.593816 35 H 5.104598 5.977534 3.324924 10.932157 6.078109 36 H 7.199009 8.979802 3.354975 7.697978 8.475396 37 H 7.522050 9.571410 4.089732 5.619766 8.786462 38 H 8.737617 10.923395 5.843844 3.480511 9.921041 39 H 6.937340 9.182338 4.874436 3.481107 8.005118 40 H 5.328163 7.525254 2.495565 5.631948 6.550901 41 H 3.911884 4.597458 4.983363 10.822387 4.369447 42 H 6.642874 5.730586 8.310990 15.007072 6.489540 43 H 6.307293 5.470028 7.454912 14.720245 6.382449 44 H 3.291102 3.935197 3.920861 10.819269 4.122416 45 H 2.600559 4.220528 2.749133 9.081113 3.813852 46 H 5.617091 7.008475 2.951353 9.575253 6.667963 47 H 6.658971 7.863767 3.443133 10.480987 7.725718 48 H 5.949342 6.803585 4.152949 11.271915 6.810996 11 12 13 14 15 11 C 0.000000 12 C 2.518246 0.000000 13 C 3.404124 1.550417 0.000000 14 C 4.733072 2.538264 1.563270 0.000000 15 C 5.855841 3.902751 2.549098 1.528240 0.000000 16 C 5.419223 2.923080 2.515189 1.500142 2.483841 17 C 7.131363 4.678025 4.788314 3.907556 4.703091 18 C 6.749386 4.323385 4.268437 3.664039 4.341407 19 C 10.750360 8.951341 8.956697 8.912159 9.224191 20 C 7.576268 5.321753 5.293551 4.924124 5.454910 21 C 8.618228 6.415096 6.567837 6.147286 6.737485 22 C 9.561768 7.496768 7.636857 7.343910 7.848154 23 C 9.591590 7.661470 7.658956 7.540706 7.903767 24 C 8.668944 6.775210 6.601658 6.586721 6.848077 25 C 7.621402 5.559370 5.335530 5.223407 5.545953 26 C 3.230460 2.515487 1.519743 2.534832 3.010597 27 C 3.777883 3.586975 2.533289 3.620414 3.667964 28 C 4.355299 4.722582 3.805629 4.769708 4.680439 29 C 4.494750 5.077579 4.348584 5.129225 5.144374 30 C 4.033815 4.383721 3.844142 4.430293 4.698733 31 C 3.375054 3.098760 2.555488 3.131935 3.666971 32 H 3.128361 4.465836 5.143362 6.643843 7.570561 33 H 1.081907 2.840114 3.645765 4.763111 5.881044 34 H 4.591620 2.646981 1.926553 2.488429 3.037256 35 H 4.740363 2.757274 2.164827 1.094102 2.150950 36 H 8.008724 5.616736 5.839670 4.943714 5.714470 37 H 8.841297 6.600507 6.875176 6.320349 7.013322 38 H 10.420859 8.381924 8.611329 8.278845 8.822341 39 H 8.932098 7.212791 6.930592 7.059479 7.194395 40 H 7.023073 5.025102 4.586225 4.590408 4.786472 41 H 4.210313 3.835066 2.731393 3.861255 3.797801 42 H 5.311611 6.124310 5.432034 6.180540 6.113030 43 H 4.589353 5.059103 4.691960 5.108224 5.425461 44 H 2.676001 1.092010 2.189902 2.726293 4.172338 45 H 3.301447 1.092455 2.173474 2.811626 4.205354 46 H 6.127614 4.195319 2.776712 2.165505 1.092581 47 H 6.779841 4.702092 3.504964 2.169963 1.092194 48 H 5.799843 4.235478 2.808187 2.170192 1.093061 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226710 1.375381 0.000000 19 C 7.732972 6.604929 5.691956 0.000000 20 C 3.590179 2.532407 1.463474 4.228532 0.000000 21 C 4.722943 3.010231 2.498897 3.713523 1.404445 22 C 5.977400 4.391283 3.769076 2.450394 2.425933 23 C 6.326063 5.206870 4.268959 1.423001 2.805531 24 C 5.536997 4.951692 3.760834 2.450109 2.426229 25 C 4.153373 3.776060 2.485044 3.714501 1.403815 26 C 3.855137 6.213748 5.755848 10.337915 6.780161 27 C 4.880102 7.236859 6.582742 10.617200 7.421680 28 C 6.132486 8.524340 7.934058 11.963747 8.802853 29 C 6.573992 8.959961 8.562173 12.989570 9.579243 30 C 5.857343 8.162773 7.950895 12.771589 9.099060 31 C 4.510474 6.795203 6.590073 11.511955 7.759530 32 H 6.986310 8.347124 7.561420 9.849551 7.827877 33 H 5.585683 7.357630 7.146137 11.535801 8.123583 34 H 2.479721 4.236181 3.231696 7.154590 3.844796 35 H 2.115093 4.248148 4.326939 9.799621 5.695804 36 H 3.488311 1.080464 2.219170 6.601155 2.938408 37 H 4.833624 2.704912 2.726202 4.579352 2.163805 38 H 6.867088 5.048066 4.643127 2.673724 3.409270 39 H 6.177775 5.896167 4.631204 2.673640 3.409669 40 H 3.770569 4.056092 2.686946 4.589497 2.152461 41 H 4.911746 7.163092 6.328528 9.881402 6.983656 42 H 7.639021 10.027333 9.640589 14.016285 10.653100 43 H 6.496938 8.706650 8.639821 13.648432 9.860697 44 H 3.174665 4.812634 4.765472 9.729079 5.918564 45 H 2.601775 3.894787 3.488127 8.006652 4.397949 46 H 2.768556 4.831348 4.180276 8.525362 5.055432 47 H 2.706909 4.546250 4.402117 9.386794 5.560790 48 H 3.437341 5.732765 5.396726 10.201292 6.502733 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789344 2.428567 1.403556 0.000000 25 C 2.415307 2.789613 2.413223 1.384702 0.000000 26 C 8.075797 9.124975 9.076348 7.948532 6.725367 27 C 8.775972 9.696189 9.451310 8.210536 7.109797 28 C 10.157572 11.081726 10.818548 9.559604 8.480372 29 C 10.894364 11.917118 11.782512 10.581439 9.422575 30 C 10.347313 11.466341 11.492840 10.387542 9.143474 31 C 8.985490 10.125041 10.207468 9.151183 7.877475 32 H 8.777440 9.320817 8.999431 8.072359 7.447066 33 H 9.157887 10.194731 10.320093 9.417240 8.288457 34 H 5.203805 6.090587 5.911070 4.758211 3.563437 35 H 6.809933 8.078701 8.404665 7.536423 6.159286 36 H 2.898481 4.226819 5.275153 5.303162 4.311932 37 H 1.085370 2.131104 3.391107 3.874617 3.404305 38 H 2.145932 1.084650 2.159882 3.410880 3.874247 39 H 3.874138 3.411154 2.158707 1.084806 2.147347 40 H 3.397391 3.874117 3.396933 2.142092 1.084530 41 H 8.357618 9.164122 8.786146 7.490900 6.490469 42 H 11.973705 12.987466 12.827101 11.607071 10.468424 43 H 11.059181 12.229757 12.341619 11.285370 10.010022 44 H 6.913961 8.087145 8.402124 7.608416 6.350013 45 H 5.411803 6.482502 6.711813 5.927039 4.735948 46 H 6.400364 7.381471 7.268166 6.120102 4.900043 47 H 6.737799 7.886386 8.054224 7.104794 5.807096 48 H 7.803826 8.900584 8.903831 7.793371 6.518894 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408524 1.386509 0.000000 29 C 2.829093 2.431994 1.386587 0.000000 30 C 2.446433 2.789017 2.382202 1.390802 0.000000 31 C 1.395565 2.379877 2.720622 2.394708 1.385387 32 H 5.273652 5.158815 5.795482 6.481479 6.567757 33 H 3.238215 3.962474 4.344729 4.150243 3.449134 34 H 3.190579 3.605816 4.991524 5.875499 5.632450 35 H 2.739007 4.012621 4.964416 5.022882 4.075993 36 H 7.257936 8.306921 9.587712 9.987520 9.141176 37 H 8.387118 9.224634 10.588981 11.210796 10.541114 38 H 10.113440 10.730024 12.116489 12.920795 12.423120 39 H 8.165857 8.244793 9.545444 10.662098 10.608900 40 H 5.883269 6.150918 7.504254 8.500252 8.315147 41 H 2.149367 1.082541 2.147425 3.406384 3.871429 42 H 3.912609 3.407816 2.148997 1.083723 2.163927 43 H 3.413106 3.872396 3.379952 2.163962 1.083936 44 H 2.835658 4.102559 5.061096 5.123671 4.174164 45 H 3.455676 4.440656 5.671018 6.125070 5.453896 46 H 3.357609 3.691349 4.798325 5.524213 5.308844 47 H 4.011969 4.721556 5.649624 5.994446 5.455133 48 H 2.671590 3.166071 3.931618 4.287150 3.932560 31 32 33 34 35 31 C 0.000000 32 H 5.997091 0.000000 33 H 2.922297 4.162225 0.000000 34 H 4.430170 5.226955 5.155738 0.000000 35 H 2.810262 7.075301 4.529671 3.499514 0.000000 36 H 7.777056 9.178494 8.216214 5.276543 5.188231 37 H 9.160722 9.264482 9.287070 5.752118 6.831209 38 H 11.067499 10.161410 11.038469 7.126921 8.952473 39 H 9.445660 8.050729 9.739517 5.017193 8.070564 40 H 7.104729 6.891843 7.693169 2.720781 5.607749 41 H 3.369399 4.938892 4.627137 3.169133 4.499088 42 H 3.388702 7.182585 4.911173 6.929329 6.028662 43 H 2.136616 7.321100 3.799599 6.553446 4.553178 44 H 2.909668 5.169020 2.591875 3.588030 2.496520 45 H 4.138538 4.677908 3.749529 2.459003 3.185884 46 H 4.313116 7.396600 6.328897 2.594447 3.060701 47 H 4.467501 8.583375 6.732154 3.865094 2.512379 48 H 3.138504 7.667376 5.716110 3.690627 2.475667 36 37 38 39 40 36 H 0.000000 37 H 2.232632 0.000000 38 H 4.672676 2.455103 0.000000 39 H 6.326026 4.959390 4.306412 0.000000 40 H 4.797530 4.301237 4.958760 2.472254 0.000000 41 H 8.238272 8.917426 10.220638 7.420330 5.481816 42 H 11.050388 12.293568 13.995733 11.649077 9.527865 43 H 9.631457 11.167997 13.153496 11.561037 9.227458 44 H 5.671655 6.938984 8.909809 8.129573 5.893821 45 H 4.786011 5.590569 7.338785 6.454667 4.358332 46 H 5.856793 6.833578 8.400906 6.353152 4.039429 47 H 5.456136 6.915146 8.805078 7.531953 5.174707 48 H 6.741334 8.084692 9.886992 8.060056 5.688260 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954901 2.522267 0.000000 44 H 4.573928 6.128177 4.640772 0.000000 45 H 4.490771 7.181887 6.121965 1.771929 0.000000 46 H 3.504723 6.486535 6.153533 4.706420 4.368589 47 H 4.872789 6.913443 6.051896 4.831475 4.889320 48 H 3.491997 5.189096 4.654311 4.425564 4.771742 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398212 0.0703566 0.0647074 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2560958744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000488 0.000187 -0.000266 Rot= 1.000000 0.000003 0.000016 0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2761 371. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902208 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013156 -0.000009143 -0.000067833 2 9 -0.000002712 0.000000664 0.000000489 3 9 -0.000000590 -0.000001411 -0.000002851 4 8 -0.000046594 -0.000046969 0.000069255 5 7 -0.000151830 0.000241830 0.000223458 6 7 0.000036866 -0.000071598 -0.000124381 7 7 0.000007527 -0.000011859 -0.000019145 8 7 0.000001555 0.000035972 0.000029435 9 7 0.030598137 -0.020911819 0.029104391 10 6 0.000007833 -0.000018729 -0.000029912 11 6 0.000007571 -0.000021670 -0.000030723 12 6 0.000011068 -0.000073896 -0.000129085 13 6 0.000024674 -0.000011662 0.000000525 14 6 -0.000023658 -0.000006208 -0.000088815 15 6 -0.000030228 0.000013786 -0.000011170 16 6 -0.000036906 0.000038586 -0.000011841 17 6 0.000049859 -0.000027576 -0.000000754 18 6 -0.000075011 0.000027038 -0.000008753 19 6 -0.029761421 0.020346679 -0.028315213 20 6 0.000134039 -0.000081062 0.000115339 21 6 -0.000089584 0.000095037 -0.000229039 22 6 0.000597333 -0.000235801 -0.000199380 23 6 -0.001014382 0.000696494 -0.000983636 24 6 -0.000121046 -0.000088774 0.000662460 25 6 -0.000218167 0.000121524 -0.000069529 26 6 0.000103818 -0.000008092 0.000008917 27 6 -0.000032745 -0.000050200 -0.000021756 28 6 -0.000004469 0.000000871 0.000000475 29 6 0.000000258 0.000001122 -0.000000034 30 6 -0.000004273 -0.000000785 0.000000425 31 6 0.000026396 0.000037977 0.000013710 32 1 -0.000001318 0.000004235 0.000003267 33 1 -0.000006855 0.000014505 0.000022608 34 1 -0.000003035 0.000006700 0.000018367 35 1 0.000008642 0.000026719 0.000029649 36 1 0.000008706 0.000004155 0.000000507 37 1 -0.000021492 0.000010095 -0.000018563 38 1 0.000001384 -0.000004206 0.000024083 39 1 0.000022874 -0.000009851 -0.000005400 40 1 -0.000018831 0.000009562 -0.000015130 41 1 0.000002254 0.000005507 0.000002494 42 1 -0.000003498 -0.000001813 -0.000001004 43 1 -0.000000890 0.000001838 0.000001063 44 1 -0.000059295 -0.000089215 0.000041348 45 1 0.000092493 0.000045130 0.000010785 46 1 -0.000005875 -0.000006259 0.000008405 47 1 -0.000006290 0.000005429 -0.000004632 48 1 0.000010866 -0.000002857 -0.000002877 ------------------------------------------------------------------- Cartesian Forces: Max 0.030598137 RMS 0.005480985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122415 RMS 0.002924058 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314933 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00004 0.00000 -0.00004 -0.00004 3.29230 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56943 0.00000 0.00000 0.00000 0.00000 2.56943 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66518 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54923 0.00000 0.00000 0.00000 0.00000 2.54923 R9 2.73373 0.00000 0.00000 0.00000 0.00000 2.73373 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50113 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92986 0.00000 0.00000 0.00000 0.00000 2.92986 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87190 0.00000 0.00000 0.00000 0.00000 2.87190 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83486 0.00000 0.00000 0.00000 0.00000 2.83486 R25 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76556 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85581 -0.00001 0.00000 -0.00001 -0.00001 1.85579 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12159 0.00000 0.00000 0.00001 0.00001 2.12160 A5 2.24255 -0.00001 0.00000 -0.00001 -0.00001 2.24254 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02239 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13698 -0.00000 0.00000 -0.00000 -0.00000 2.13698 A14 2.21356 0.00000 0.00000 0.00000 0.00000 2.21356 A15 1.96391 0.00001 0.00000 0.00001 0.00001 1.96392 A16 1.88183 -0.00001 0.00000 -0.00001 -0.00001 1.88182 A17 1.88108 0.00001 0.00000 0.00001 0.00001 1.88109 A18 1.93286 0.00000 0.00000 0.00000 0.00000 1.93287 A19 1.90987 -0.00001 0.00000 -0.00001 -0.00001 1.90986 A20 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89223 A21 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90612 -0.00001 0.00000 -0.00001 -0.00001 1.90611 A25 1.92043 0.00001 0.00000 0.00001 0.00001 1.92044 A26 1.93037 0.00001 0.00000 0.00001 0.00001 1.93037 A27 1.93872 0.00001 0.00000 0.00001 0.00001 1.93872 A28 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A29 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90408 -0.00000 0.00000 -0.00000 -0.00000 1.90408 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88836 -0.00000 0.00000 -0.00000 -0.00000 1.88836 A39 1.98743 -0.00001 0.00000 -0.00002 -0.00002 1.98742 A40 2.14107 0.00002 0.00000 0.00002 0.00002 2.14109 A41 2.15468 -0.00001 0.00000 -0.00001 -0.00001 2.15467 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07477 0.00004 0.00000 0.00004 0.00004 2.07481 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09178 0.00003 0.00000 0.00004 0.00004 2.09182 A66 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.15050 0.00000 0.00000 0.00000 0.00000 2.15050 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D2 3.13870 -0.00001 0.00000 -0.00001 -0.00001 3.13869 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12055 -0.00000 0.00000 -0.00000 -0.00000 -3.12055 D5 1.24620 -0.00002 0.00000 -0.00002 -0.00002 1.24619 D6 -0.85527 -0.00000 0.00000 -0.00000 -0.00000 -0.85527 D7 -2.95540 -0.00000 0.00000 -0.00001 -0.00001 -2.95540 D8 0.00748 0.00001 0.00000 0.00001 0.00001 0.00749 D9 3.06109 -0.00007 0.00000 -0.00007 -0.00007 3.06102 D10 -0.00929 -0.00001 0.00000 -0.00001 -0.00001 -0.00930 D11 -3.13333 -0.00001 0.00000 -0.00001 -0.00001 -3.13334 D12 -3.05506 0.00007 0.00000 0.00007 0.00007 -3.05499 D13 0.10408 0.00007 0.00000 0.00007 0.00007 0.10415 D14 -1.42288 0.00011 0.00000 0.00011 0.00011 -1.42277 D15 2.72371 0.00010 0.00000 0.00011 0.00011 2.72382 D16 0.68439 0.00010 0.00000 0.00011 0.00011 0.68450 D17 1.61283 0.00002 0.00000 0.00002 0.00002 1.61285 D18 -0.52377 0.00001 0.00000 0.00001 0.00001 -0.52375 D19 -2.56308 0.00001 0.00000 0.00001 0.00001 -2.56307 D20 -0.00363 -0.00001 0.00000 -0.00001 -0.00001 -0.00363 D21 3.12877 -0.00001 0.00000 -0.00001 -0.00001 3.12876 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13385 0.00000 0.00000 0.00000 0.00000 -3.13385 D24 0.00645 0.00001 0.00000 0.00001 0.00001 0.00646 D25 3.12955 0.00001 0.00000 0.00001 0.00001 3.12955 D26 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D27 3.13987 0.00001 0.00000 0.00001 0.00001 3.13988 D28 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D30 1.13068 0.00010 0.00000 0.00011 0.00011 1.13079 D31 -3.03860 0.00009 0.00000 0.00009 0.00009 -3.03851 D32 -0.91663 0.00009 0.00000 0.00010 0.00010 -0.91653 D33 -3.04495 0.00010 0.00000 0.00010 0.00010 -3.04485 D34 -0.93105 0.00009 0.00000 0.00009 0.00009 -0.93096 D35 1.19092 0.00009 0.00000 0.00010 0.00010 1.19102 D36 -0.95998 0.00009 0.00000 0.00010 0.00010 -0.95988 D37 1.15392 0.00008 0.00000 0.00008 0.00008 1.15401 D38 -3.00729 0.00008 0.00000 0.00009 0.00009 -3.00720 D39 -1.00629 -0.00001 0.00000 -0.00001 -0.00001 -1.00630 D40 1.13240 -0.00001 0.00000 -0.00001 -0.00001 1.13240 D41 -3.09145 -0.00001 0.00000 -0.00001 -0.00001 -3.09146 D42 -3.11299 -0.00001 0.00000 -0.00001 -0.00001 -3.11299 D43 -0.97430 -0.00000 0.00000 -0.00000 -0.00000 -0.97430 D44 1.08504 -0.00001 0.00000 -0.00001 -0.00001 1.08503 D45 1.05426 -0.00001 0.00000 -0.00001 -0.00001 1.05425 D46 -3.09024 -0.00001 0.00000 -0.00001 -0.00001 -3.09024 D47 -1.03090 -0.00001 0.00000 -0.00001 -0.00001 -1.03092 D48 -0.00788 0.00003 0.00000 0.00004 0.00004 -0.00784 D49 -3.11692 0.00003 0.00000 0.00003 0.00003 -3.11688 D50 2.07010 0.00004 0.00000 0.00004 0.00004 2.07014 D51 -1.03894 0.00004 0.00000 0.00004 0.00004 -1.03890 D52 -2.10564 0.00004 0.00000 0.00004 0.00004 -2.10560 D53 1.06850 0.00004 0.00000 0.00004 0.00004 1.06854 D54 1.01833 0.00000 0.00000 0.00000 0.00000 1.01834 D55 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D56 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D57 -1.12195 0.00001 0.00000 0.00001 0.00001 -1.12194 D58 0.97449 0.00001 0.00000 0.00001 0.00001 0.97451 D59 3.06821 0.00001 0.00000 0.00001 0.00001 3.06822 D60 3.08991 0.00001 0.00000 0.00001 0.00001 3.08992 D61 -1.09683 0.00001 0.00000 0.00001 0.00001 -1.09682 D62 0.99688 0.00001 0.00000 0.00001 0.00001 0.99689 D63 2.26854 0.00003 0.00000 0.00003 0.00003 2.26857 D64 -0.87605 0.00002 0.00000 0.00003 0.00003 -0.87602 D65 -1.86701 0.00003 0.00000 0.00004 0.00004 -1.86698 D66 1.27159 0.00003 0.00000 0.00003 0.00003 1.27162 D67 0.21368 0.00004 0.00000 0.00004 0.00004 0.21372 D68 -2.93090 0.00003 0.00000 0.00003 0.00003 -2.93087 D69 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00832 D70 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D71 3.11519 0.00000 0.00000 0.00000 0.00000 3.11519 D72 -0.01741 0.00000 0.00000 0.00000 0.00000 -0.01741 D73 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D74 -0.13447 0.00000 0.00000 0.00000 0.00000 -0.13447 D75 -0.14312 0.00000 0.00000 0.00000 0.00000 -0.14312 D76 2.99767 0.00000 0.00000 0.00000 0.00000 2.99767 D77 3.13643 0.00000 0.00000 0.00000 0.00000 3.13643 D78 -0.01607 0.00000 0.00000 0.00000 0.00000 -0.01606 D79 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00437 D80 3.12631 0.00000 0.00000 0.00000 0.00000 3.12632 D81 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13787 D82 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D83 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D84 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D85 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.12799 -0.00000 0.00000 -0.00000 -0.00000 -3.12799 D88 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D89 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D90 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D92 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D96 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D102 0.02310 -0.00000 0.00000 -0.00000 -0.00000 0.02309 D103 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00538 D104 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D105 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D106 3.11612 0.00000 0.00000 0.00000 0.00000 3.11612 D107 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D108 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D109 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D110 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D111 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D112 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13801 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D121 3.11555 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.02105 0.00000 0.00000 0.00000 0.00000 -0.02105 D124 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031577 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.586944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898591 8.117328 6.742602 2 9 0 -1.891321 10.874720 2.933911 3 9 0 2.410167 9.412494 -0.036424 4 8 0 1.157654 8.360105 4.467878 5 7 0 1.097104 11.264476 4.973853 6 7 0 2.327111 11.019023 5.496412 7 7 0 2.366673 12.872720 4.175792 8 7 0 -0.470947 7.314042 6.520670 9 7 0 3.595795 3.989646 12.067123 10 6 0 3.040706 12.013955 4.985906 11 6 0 1.145850 12.361716 4.190610 12 6 0 -0.010012 10.357628 5.185173 13 6 0 0.017457 9.150119 4.213083 14 6 0 -1.284115 8.305735 4.404715 15 6 0 -1.282728 7.079076 3.493221 16 6 0 -1.427810 7.886165 5.837804 17 6 0 -2.152421 7.395834 8.104339 18 6 0 -0.858431 7.031535 7.813631 19 6 0 2.832243 4.511603 11.340243 20 6 0 0.085520 6.388074 8.728441 21 6 0 -0.214826 6.229246 10.091067 22 6 0 0.678804 5.614759 10.949975 23 6 0 1.907987 5.143128 10.460524 24 6 0 2.221299 5.299114 9.101587 25 6 0 1.317786 5.914410 8.251394 26 6 0 0.131365 9.639040 2.778648 27 6 0 1.231676 9.289079 1.994095 28 6 0 1.336113 9.767839 0.697065 29 6 0 0.381066 10.596705 0.128307 30 6 0 -0.717982 10.957000 0.900715 31 6 0 -0.820069 10.477839 2.196586 32 1 0 4.091197 12.124752 5.217945 33 1 0 0.275271 12.747009 3.676643 34 1 0 0.996793 7.913261 5.318829 35 1 0 -2.136326 8.941841 4.147482 36 1 0 -2.702606 7.267174 9.025284 37 1 0 -1.154474 6.599062 10.488995 38 1 0 0.436997 5.499449 12.001036 39 1 0 3.170029 4.934976 8.721918 40 1 0 1.557950 6.029390 7.200052 41 1 0 2.000470 8.646294 2.403582 42 1 0 0.498191 10.951107 -0.889110 43 1 0 -1.493210 11.607678 0.512698 44 1 0 -0.934853 10.926583 5.069216 45 1 0 0.046340 9.996629 6.214717 46 1 0 -0.409360 6.455248 3.697673 47 1 0 -2.181694 6.479329 3.651505 48 1 0 -1.253197 7.379074 2.442548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808735 0.000000 3 F 8.707213 5.428056 0.000000 4 O 4.656870 4.239409 4.792186 0.000000 5 N 5.385034 3.639224 5.500622 2.948737 0.000000 6 N 6.105799 4.937854 5.761954 3.081454 1.358761 7 N 7.544884 4.864647 5.451406 4.680891 2.198899 8 N 2.566706 5.249832 7.463230 2.821443 4.522981 9 N 9.357635 12.685749 13.315736 9.099119 10.463321 10 C 7.317440 5.461999 5.691132 4.143050 2.083136 11 C 6.394138 3.607611 5.306997 4.011223 1.348993 12 C 3.973464 2.979075 5.832291 2.422407 1.446629 13 C 3.996056 2.872971 4.883872 1.410352 2.492973 14 C 2.847411 3.021861 5.881866 2.443191 3.840347 15 C 3.774580 3.884601 5.616112 2.923433 5.037206 16 C 1.742209 4.192719 7.180968 2.964109 4.305181 17 C 1.712206 6.237319 9.547573 5.011014 5.943546 18 C 2.547215 6.296713 8.830406 4.125986 5.459509 19 C 8.184253 11.552823 12.394573 8.052615 9.441552 20 C 3.979798 7.590419 9.558972 4.815679 6.236948 21 C 4.688247 8.695743 10.935709 6.168024 7.297985 22 C 6.063217 9.926229 11.752505 7.055764 8.234580 23 C 6.765501 10.194890 11.343086 6.842788 8.260266 24 C 6.302413 9.275842 10.022914 5.654402 7.340813 25 C 4.990705 7.948501 9.061888 4.507999 6.278071 26 C 5.216241 2.375345 3.628897 2.354239 2.897173 27 C 6.401596 3.626378 2.350974 2.643497 3.577605 28 C 7.563427 4.079828 1.348283 4.028970 4.537396 29 C 7.787963 3.621111 2.355153 4.943415 4.943475 30 C 6.851748 2.348910 3.612346 4.794427 4.469847 31 C 5.527977 1.359685 4.068872 3.681705 3.465193 32 H 8.200071 6.524562 6.147406 4.831237 3.124780 33 H 6.395894 2.958249 5.428042 4.544182 2.134495 34 H 4.152443 4.774858 5.737949 0.974507 3.370417 35 H 2.827635 2.295388 6.196546 3.360264 4.066029 36 H 2.443728 7.125826 10.623436 6.071742 6.843267 37 H 4.402560 8.712261 11.463268 6.685885 7.566537 38 H 6.755040 10.794784 12.810377 8.090189 9.113318 39 H 7.132546 9.715907 9.865805 5.820483 7.642485 40 H 4.942620 7.319470 8.033571 3.613481 5.707404 41 H 6.565645 4.515879 2.590086 2.248013 3.778523 42 H 8.821081 4.509001 2.598087 5.987112 5.901799 43 H 7.278004 2.560857 4.511842 5.763441 5.170050 44 H 3.814237 2.340310 6.288814 3.365561 2.062065 45 H 3.533137 3.910149 6.708626 2.639067 2.061864 46 H 4.269704 4.723481 5.535207 2.584033 5.198725 47 H 3.570976 4.463039 6.579473 3.918549 5.949517 48 H 4.662919 3.587224 4.868299 3.297967 5.198823 6 7 8 9 10 6 N 0.000000 7 N 2.276356 0.000000 8 N 4.754484 6.667041 0.000000 9 N 9.705459 11.945411 7.638922 0.000000 10 C 1.326546 1.359442 6.064354 10.716403 0.000000 11 C 2.214344 1.323539 5.789838 11.753010 2.084206 12 C 2.448766 3.604604 3.355508 10.045610 3.477069 13 C 3.236393 4.402042 2.989093 10.055890 4.235428 14 C 4.647008 5.851326 2.474261 10.057567 5.726496 15 C 5.706741 6.881159 3.143191 10.337135 6.728539 16 C 4.902119 6.482755 1.307371 8.900780 6.142639 17 C 6.324158 8.114922 2.311288 7.768382 7.617101 18 C 5.605108 7.599645 1.379022 6.869164 6.929921 19 C 8.760823 11.020634 6.480201 1.176353 9.833938 20 C 6.075888 8.245053 2.457910 5.405672 7.374973 21 C 7.107338 9.262309 3.740336 4.841636 8.374008 22 C 7.852664 10.070574 4.881417 3.521057 9.060817 23 C 7.703520 9.972705 5.088678 2.600072 8.857921 24 C 6.762088 9.035712 4.239016 3.521129 7.918292 25 C 5.887761 8.131960 2.855510 4.842915 7.129959 26 C 3.756580 4.171966 4.446473 11.410245 4.356200 27 C 4.056958 4.346321 5.223943 11.624927 4.432660 28 C 5.057793 4.775341 6.572744 12.952679 5.132722 29 C 5.725557 5.050249 7.236305 14.018667 5.716516 30 C 5.513336 4.889910 6.701945 13.850681 5.650990 31 C 4.592001 4.450622 5.369283 12.610472 5.004552 32 H 2.100520 2.149307 6.756714 10.645967 1.081503 33 H 3.241534 2.153814 6.177578 12.574476 3.146295 34 H 3.383347 5.270611 1.989408 8.227335 4.593921 35 H 5.104563 5.977425 3.324942 10.959113 6.078034 36 H 7.199122 8.979828 3.354935 7.724301 8.475502 37 H 7.522192 9.571510 4.089744 5.644874 8.786615 38 H 8.737754 10.923516 5.843930 3.501696 9.921196 39 H 6.937581 9.182615 4.874644 3.502188 8.005402 40 H 5.328267 7.525380 2.495658 5.657008 6.551033 41 H 3.911794 4.597555 4.983293 10.844973 4.369397 42 H 6.642624 5.730363 8.310976 15.030670 6.489210 43 H 6.307041 5.469670 7.454935 14.745748 6.382088 44 H 3.291116 3.935191 3.920763 10.845209 4.122425 45 H 2.600609 4.220552 2.749085 9.106762 3.813897 46 H 5.617097 7.008488 2.951378 9.600424 6.667963 47 H 6.658966 7.863712 3.443184 10.507165 7.725683 48 H 5.949279 6.803510 4.152979 11.297495 6.810903 11 12 13 14 15 11 C 0.000000 12 C 2.518241 0.000000 13 C 3.404134 1.550417 0.000000 14 C 4.733027 2.538251 1.563265 0.000000 15 C 5.855820 3.902745 2.549098 1.528240 0.000000 16 C 5.419181 2.923047 2.515173 1.500144 2.483850 17 C 7.131328 4.677998 4.788294 3.907569 4.703096 18 C 6.749389 4.323367 4.268433 3.664083 4.341455 19 C 10.751067 8.952056 8.957414 8.912990 9.225001 20 C 7.576318 5.321769 5.293579 4.924219 5.455008 21 C 8.618237 6.415083 6.567812 6.147340 6.737522 22 C 9.561829 7.496814 7.636876 7.344034 7.848249 23 C 9.591699 7.661531 7.659021 7.540851 7.903915 24 C 8.669177 6.775368 6.601866 6.586980 6.848375 25 C 7.621501 5.559401 5.335600 5.223530 5.546109 26 C 3.230445 2.515495 1.519744 2.534833 3.010597 27 C 3.777981 3.587000 2.533287 3.620395 3.667932 28 C 4.355370 4.722608 3.805629 4.769698 4.680414 29 C 4.494715 5.077598 4.348588 5.129234 5.144374 30 C 4.033672 4.383726 3.844148 4.430319 4.698758 31 C 3.374901 3.098757 2.555494 3.131965 3.667003 32 H 3.128361 4.465840 5.143302 6.643811 7.570509 33 H 1.081906 2.840104 3.645800 4.763055 5.881027 34 H 4.591715 2.646970 1.926549 2.488410 3.037256 35 H 4.740262 2.757257 2.164824 1.094103 2.150948 36 H 8.008685 5.616709 5.839649 4.943722 5.714468 37 H 8.841342 6.600541 6.875201 6.320444 7.013395 38 H 10.420937 8.381987 8.611366 8.278983 8.822448 39 H 8.932330 7.212932 6.930782 7.059721 7.194685 40 H 7.023170 5.025126 4.586290 4.590533 4.786636 41 H 4.210487 3.835095 2.731387 3.861219 3.797747 42 H 5.311576 6.124329 5.432038 6.180550 6.113030 43 H 4.589144 5.059103 4.691967 5.108262 5.425500 44 H 2.675982 1.092010 2.189905 2.726241 4.172300 45 H 3.301449 1.092455 2.173466 2.811644 4.205364 46 H 6.127644 4.195320 2.776715 2.165504 1.092581 47 H 6.779798 4.702079 3.504961 2.169962 1.092194 48 H 5.799816 4.235480 2.808194 2.170197 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226764 1.375367 0.000000 19 C 7.733857 6.605811 5.692813 0.000000 20 C 3.590296 2.532482 1.463544 4.229319 0.000000 21 C 4.723024 3.010364 2.498922 3.714211 1.404345 22 C 5.977575 4.391550 3.769218 2.450828 2.425947 23 C 6.326242 5.207034 4.269097 1.423719 2.805600 24 C 5.537248 4.951784 3.760964 2.450512 2.426237 25 C 4.153496 3.776053 2.485060 3.715163 1.403713 26 C 3.855130 6.213745 5.755852 10.338581 6.780185 27 C 4.880075 7.236820 6.582708 10.617748 7.421651 28 C 6.132469 8.524318 7.934034 11.964266 8.802829 29 C 6.573996 8.959979 8.562184 12.990160 9.579260 30 C 5.857366 8.162825 7.950938 12.772274 9.099121 31 C 4.510498 6.795253 6.590120 11.512680 7.759600 32 H 6.986364 8.347257 7.561565 9.850256 7.828059 33 H 5.585598 7.357530 7.146089 11.536498 8.123590 34 H 2.479671 4.236076 3.231614 7.155248 3.844745 35 H 2.115097 4.248189 4.327000 9.800484 5.695920 36 H 3.488306 1.080461 2.219146 6.602026 2.938465 37 H 4.833728 2.705056 2.726215 4.579958 2.163713 38 H 6.867266 5.048327 4.643251 2.673890 3.409262 39 H 6.178006 5.896245 4.631310 2.673756 3.409653 40 H 3.770689 4.056076 2.686944 4.590063 2.152365 41 H 4.911698 7.163015 6.328459 9.881873 6.983583 42 H 7.639026 10.027354 9.640600 14.016850 10.653115 43 H 6.496975 8.706732 8.639887 13.649159 9.860784 44 H 3.174567 4.812549 4.765401 9.729787 5.918543 45 H 2.601776 3.894785 3.488111 8.007357 4.397955 46 H 2.768560 4.831321 4.180297 8.526114 5.055496 47 H 2.706924 4.546270 4.402187 9.387662 5.560923 48 H 3.437353 5.732780 5.396773 10.202068 6.502822 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404595 0.000000 24 C 2.789073 2.428058 1.403285 0.000000 25 C 2.415040 2.789342 2.413187 1.384830 0.000000 26 C 8.075767 9.124972 9.076389 7.948732 6.725430 27 C 8.775870 9.696086 9.451282 8.210701 7.109824 28 C 10.157477 11.081620 10.818509 9.559762 8.480398 29 C 10.894328 11.917086 11.782517 10.581620 9.422626 30 C 10.347338 11.466394 11.492901 10.387750 9.143552 31 C 8.985527 10.125117 10.207552 9.151402 7.877564 32 H 8.777594 9.320977 8.999674 8.072703 7.447280 33 H 9.157853 10.194763 10.320166 9.417441 8.288522 34 H 5.203670 6.090487 5.911086 4.758407 3.563478 35 H 6.810032 8.078883 8.404831 7.536677 6.159409 36 H 2.898661 4.227156 5.275325 5.303199 4.311893 37 H 1.085380 2.131259 3.391051 3.874354 3.404068 38 H 2.146033 1.084664 2.159618 3.410378 3.873989 39 H 3.873881 3.410652 2.158432 1.084819 2.147438 40 H 3.397152 3.873853 3.396861 2.142234 1.084536 41 H 8.357457 9.163942 8.786071 7.491038 6.490466 42 H 11.973665 12.987424 12.827094 11.607246 10.468470 43 H 11.059247 12.229860 12.341709 11.285591 10.010115 44 H 6.913928 8.087193 8.402160 7.608529 6.350001 45 H 5.411790 6.482550 6.711861 5.927150 4.735940 46 H 6.400344 7.381491 7.268281 6.120400 4.900195 47 H 6.737884 7.886546 8.054419 7.105114 5.807278 48 H 7.803856 8.900661 8.903959 7.793662 6.519041 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408526 1.386509 0.000000 29 C 2.829096 2.431993 1.386586 0.000000 30 C 2.446435 2.789016 2.382202 1.390803 0.000000 31 C 1.395566 2.379876 2.720622 2.394709 1.385388 32 H 5.273443 5.158596 5.795160 6.481081 6.567368 33 H 3.238298 3.962696 4.344966 4.150384 3.449125 34 H 3.190579 3.605815 4.991523 5.875501 5.632454 35 H 2.739017 4.012616 4.964422 5.022908 4.076035 36 H 7.257933 8.306882 9.587691 9.987543 9.141235 37 H 8.387151 9.224599 10.588960 11.210839 10.541218 38 H 10.113459 10.729943 12.116407 12.920791 12.423203 39 H 8.166037 8.244939 9.545579 10.662253 10.609082 40 H 5.883327 6.150936 7.504269 8.500295 8.315219 41 H 2.149366 1.082541 2.147425 3.406384 3.871428 42 H 3.912612 3.407816 2.148997 1.083723 2.163928 43 H 3.413108 3.872395 3.379951 2.163962 1.083936 44 H 2.835716 4.102638 5.061194 5.123773 4.174250 45 H 3.455672 4.440642 5.671010 6.125074 5.453909 46 H 3.357607 3.691311 4.798290 5.524203 5.308860 47 H 4.011969 4.721525 5.649600 5.994452 5.455166 48 H 2.671596 3.166042 3.931595 4.287152 3.932589 31 32 33 34 35 31 C 0.000000 32 H 5.996788 0.000000 33 H 2.922238 4.162224 0.000000 34 H 4.430175 5.227062 5.155821 0.000000 35 H 2.810306 7.075229 4.529547 3.499494 0.000000 36 H 7.777110 9.178652 8.216101 5.276437 5.188269 37 H 9.160829 9.264680 9.287065 5.752016 6.831357 38 H 11.067602 10.161602 11.038515 7.126833 8.952673 39 H 9.445855 8.051041 9.739728 5.017385 8.070801 40 H 7.104811 6.891991 7.693249 2.720821 5.607872 41 H 3.369398 4.938770 4.627403 3.169128 4.499068 42 H 3.388704 7.182148 4.911320 6.929331 6.028689 43 H 2.136617 7.320677 3.799493 6.553451 4.553234 44 H 2.909734 5.169033 2.591835 3.587989 2.496464 45 H 4.138552 4.677962 3.749510 2.458942 3.185918 46 H 4.313141 7.396589 6.328935 2.594458 3.060700 47 H 4.467538 8.583339 6.732097 3.865088 2.512373 48 H 3.138541 7.667258 5.716112 3.690638 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.232831 0.000000 38 H 4.673014 2.455239 0.000000 39 H 6.326059 4.959141 4.305892 0.000000 40 H 4.797490 4.301036 4.958509 2.472371 0.000000 41 H 8.238193 8.917328 10.220479 7.420453 5.481801 42 H 11.050415 12.293612 13.995720 11.649224 9.527903 43 H 9.631548 11.168145 13.153633 11.561230 9.227544 44 H 5.671569 6.938997 8.909875 8.129677 5.893812 45 H 4.786012 5.590605 7.338850 6.454751 4.358306 46 H 5.856760 6.833588 8.400935 6.353447 4.039594 47 H 5.456148 6.915258 8.805247 7.532268 5.174898 48 H 6.741344 8.084769 9.887085 8.060338 5.688413 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954900 2.522268 0.000000 44 H 4.573996 6.128284 4.640852 0.000000 45 H 4.490744 7.181892 6.121986 1.771928 0.000000 46 H 3.504659 6.486523 6.153562 4.706390 4.368587 47 H 4.872735 6.913448 6.051948 4.831417 4.889335 48 H 3.491950 5.189096 4.654354 4.425556 4.771756 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396683 0.0703058 0.0646551 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3779293764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000534 -0.000267 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1316 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2596 2478. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976836 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011961 -0.000040847 0.000009820 2 9 -0.000001993 -0.000001528 0.000001980 3 9 -0.000003282 -0.000000732 -0.000000629 4 8 -0.000054118 -0.000053323 0.000080138 5 7 -0.000152091 0.000238533 0.000222234 6 7 0.000038867 -0.000072468 -0.000123114 7 7 0.000003419 -0.000013474 -0.000019040 8 7 0.000013222 0.000028996 0.000005188 9 7 -0.010067451 0.006884461 -0.009581227 10 6 0.000006972 -0.000020593 -0.000028239 11 6 0.000007909 -0.000018433 -0.000032653 12 6 0.000013664 -0.000069744 -0.000128768 13 6 0.000034276 -0.000004957 0.000000890 14 6 -0.000025830 -0.000000524 -0.000092759 15 6 -0.000032115 0.000004472 -0.000006872 16 6 0.000031125 0.000003814 0.000011934 17 6 -0.000017554 0.000001568 -0.000001318 18 6 0.000026482 -0.000009554 0.000003274 19 6 0.009799958 -0.006695543 0.009319338 20 6 -0.000041399 0.000029233 -0.000037141 21 6 0.000030765 -0.000033819 0.000074895 22 6 -0.000192973 0.000079478 0.000066025 23 6 0.000335845 -0.000231051 0.000322660 24 6 0.000042791 0.000031110 -0.000218456 25 6 0.000075693 -0.000033336 0.000024094 26 6 0.000100327 -0.000008748 0.000005313 27 6 -0.000031637 -0.000051409 -0.000019874 28 6 -0.000001549 -0.000000093 -0.000000643 29 6 -0.000001234 0.000001572 0.000000894 30 6 -0.000003074 -0.000001262 0.000000109 31 6 0.000025472 0.000038357 0.000013810 32 1 -0.000001607 0.000003949 0.000003337 33 1 -0.000007092 0.000014817 0.000022676 34 1 0.000009131 0.000014574 0.000003845 35 1 0.000008491 0.000026265 0.000031488 36 1 0.000001774 0.000007013 0.000004368 37 1 0.000006961 -0.000009473 0.000006088 38 1 0.000003509 0.000002499 -0.000007587 39 1 -0.000006620 0.000001796 -0.000000118 40 1 0.000006283 -0.000006017 0.000004062 41 1 0.000002323 0.000005740 0.000001344 42 1 -0.000003582 -0.000001805 -0.000000762 43 1 -0.000000805 0.000001642 0.000001351 44 1 -0.000059200 -0.000088948 0.000041263 45 1 0.000093780 0.000047850 0.000011995 46 1 -0.000006486 -0.000005503 0.000008166 47 1 -0.000005348 0.000004968 -0.000006020 48 1 0.000009962 0.000000476 0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067451 RMS 0.001804521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510596 RMS 0.000962713 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315932 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00001 0.00000 0.00004 0.00004 3.29234 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56943 0.00000 0.00000 0.00000 0.00000 2.56944 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66518 0.00000 0.00000 0.00000 0.00000 2.66518 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84154 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54923 0.00000 0.00000 0.00000 0.00000 2.54923 R9 2.73373 -0.00000 0.00000 -0.00001 -0.00001 2.73373 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50113 -0.00000 0.00000 -0.00001 -0.00001 2.50112 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R18 2.92986 0.00000 0.00000 0.00001 0.00001 2.92987 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87190 -0.00000 0.00000 -0.00000 -0.00000 2.87190 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83486 0.00000 0.00000 0.00000 0.00000 2.83486 R25 2.06755 0.00000 0.00000 0.00000 0.00000 2.06756 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63724 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85579 0.00000 0.00000 0.00001 0.00001 1.85580 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12160 0.00000 0.00000 0.00001 0.00001 2.12160 A5 2.24254 -0.00001 0.00000 -0.00003 -0.00003 2.24251 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77570 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02239 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13698 -0.00000 0.00000 -0.00000 -0.00000 2.13697 A14 2.21356 0.00000 0.00000 0.00001 0.00001 2.21356 A15 1.96392 0.00000 0.00000 0.00001 0.00001 1.96393 A16 1.88182 -0.00001 0.00000 -0.00002 -0.00002 1.88180 A17 1.88109 0.00001 0.00000 0.00003 0.00003 1.88111 A18 1.93287 0.00000 0.00000 0.00001 0.00001 1.93288 A19 1.90986 -0.00001 0.00000 -0.00002 -0.00002 1.90984 A20 1.89223 -0.00000 0.00000 -0.00001 -0.00001 1.89223 A21 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90611 -0.00000 0.00000 -0.00001 -0.00001 1.90610 A25 1.92044 0.00001 0.00000 0.00003 0.00003 1.92047 A26 1.93037 -0.00001 0.00000 -0.00002 -0.00002 1.93035 A27 1.93872 0.00000 0.00000 0.00001 0.00001 1.93873 A28 1.92616 0.00001 0.00000 0.00002 0.00002 1.92618 A29 1.88143 -0.00000 0.00000 -0.00001 -0.00001 1.88142 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90408 0.00000 0.00000 0.00001 0.00001 1.90408 A32 1.88872 -0.00000 0.00000 -0.00001 -0.00001 1.88871 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14109 -0.00001 0.00000 -0.00003 -0.00003 2.14106 A41 2.15467 0.00001 0.00000 0.00002 0.00002 2.15469 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24941 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08850 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07476 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 0.00000 -0.00002 -0.00002 2.09754 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08067 0.00001 0.00000 0.00002 0.00002 2.08069 A65 2.09182 -0.00001 0.00000 -0.00004 -0.00004 2.09178 A66 2.10470 0.00000 0.00000 0.00001 0.00001 2.10471 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04164 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A70 2.08982 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00000 0.00001 0.00001 3.14156 D30 1.13079 0.00009 0.00000 0.00030 0.00030 1.13109 D31 -3.03851 0.00009 0.00000 0.00030 0.00030 -3.03820 D32 -0.91653 0.00009 0.00000 0.00029 0.00029 -0.91624 D33 -3.04485 0.00009 0.00000 0.00029 0.00029 -3.04455 D34 -0.93096 0.00009 0.00000 0.00029 0.00029 -0.93066 D35 1.19102 0.00009 0.00000 0.00028 0.00028 1.19130 D36 -0.95988 0.00009 0.00000 0.00028 0.00028 -0.95960 D37 1.15401 0.00009 0.00000 0.00028 0.00028 1.15429 D38 -3.00720 0.00008 0.00000 0.00027 0.00027 -3.00693 D39 -1.00630 -0.00001 0.00000 -0.00002 -0.00002 -1.00631 D40 1.13240 -0.00000 0.00000 -0.00001 -0.00001 1.13239 D41 -3.09146 -0.00001 0.00000 -0.00002 -0.00002 -3.09148 D42 -3.11299 -0.00000 0.00000 -0.00001 -0.00001 -3.11300 D43 -0.97430 -0.00000 0.00000 -0.00000 -0.00000 -0.97430 D44 1.08503 -0.00001 0.00000 -0.00002 -0.00002 1.08501 D45 1.05425 -0.00001 0.00000 -0.00003 -0.00003 1.05422 D46 -3.09024 -0.00001 0.00000 -0.00002 -0.00002 -3.09026 D47 -1.03092 -0.00001 0.00000 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0.00000 0.00009 0.00009 1.27170 D67 0.21372 0.00004 0.00000 0.00012 0.00012 0.21384 D68 -2.93087 0.00003 0.00000 0.00009 0.00009 -2.93078 D69 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00832 D70 -3.14092 -0.00000 0.00000 -0.00001 -0.00001 -3.14093 D71 3.11519 0.00000 0.00000 0.00001 0.00001 3.11521 D72 -0.01741 0.00000 0.00000 0.00001 0.00001 -0.01740 D73 3.00792 0.00001 0.00000 0.00002 0.00002 3.00794 D74 -0.13447 0.00001 0.00000 0.00002 0.00002 -0.13445 D75 -0.14312 0.00001 0.00000 0.00002 0.00002 -0.14309 D76 2.99767 0.00001 0.00000 0.00003 0.00003 2.99770 D77 3.13643 0.00000 0.00000 0.00001 0.00001 3.13644 D78 -0.01606 0.00000 0.00000 0.00001 0.00001 -0.01605 D79 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00437 D80 3.12632 0.00000 0.00000 0.00001 0.00001 3.12633 D81 -3.13787 -0.00000 0.00000 -0.00001 -0.00001 -3.13788 D82 -0.00260 -0.00000 0.00000 -0.00001 -0.00001 -0.00261 D83 0.00294 -0.00000 0.00000 -0.00001 -0.00001 0.00293 D84 3.13821 -0.00000 0.00000 -0.00001 -0.00001 3.13820 D85 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D86 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D87 -3.12799 -0.00000 0.00000 -0.00001 -0.00001 -3.12799 D88 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00850 D89 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D90 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D92 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D93 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D94 0.00220 0.00000 0.00000 0.00001 0.00001 0.00220 D95 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D96 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D97 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11613 -0.00000 0.00000 -0.00000 -0.00000 -3.11614 D102 0.02309 -0.00000 0.00000 -0.00001 -0.00001 0.02308 D103 -0.00538 0.00000 0.00000 0.00000 0.00000 -0.00537 D104 3.13385 -0.00000 0.00000 -0.00001 -0.00001 3.13384 D105 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00125 D106 3.11612 0.00000 0.00000 0.00000 0.00000 3.11612 D107 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D108 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D109 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D110 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D111 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D112 -3.13801 0.00000 0.00000 0.00001 0.00001 -3.13800 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D121 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.02105 0.00000 0.00000 0.00000 0.00000 -0.02105 D124 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13874 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031811 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.326668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898030 8.116708 6.743220 2 9 0 -1.890936 10.874609 2.934758 3 9 0 2.409990 9.412165 -0.036275 4 8 0 1.158132 8.359840 4.468227 5 7 0 1.097295 11.264401 4.974113 6 7 0 2.327630 11.019016 5.495932 7 7 0 2.366232 12.872868 4.175496 8 7 0 -0.470299 7.313673 6.521153 9 7 0 3.578962 4.001562 12.050657 10 6 0 3.040821 12.014088 4.985133 11 6 0 1.145479 12.361722 4.190944 12 6 0 -0.009541 10.357288 5.185738 13 6 0 0.017884 9.149829 4.213575 14 6 0 -1.283654 8.305400 4.405292 15 6 0 -1.282340 7.078792 3.493731 16 6 0 -1.427225 7.885740 5.838367 17 6 0 -2.151790 7.395222 8.104875 18 6 0 -0.857760 7.031069 7.814092 19 6 0 2.832572 4.511719 11.340094 20 6 0 0.086208 6.387681 8.728822 21 6 0 -0.214239 6.228766 10.091520 22 6 0 0.679282 5.614406 10.950412 23 6 0 1.908742 5.142864 10.460820 24 6 0 2.222160 5.298965 9.101640 25 6 0 1.318598 5.914170 8.251643 26 6 0 0.131629 9.638789 2.779143 27 6 0 1.231796 9.288768 1.994415 28 6 0 1.336075 9.767566 0.697386 29 6 0 0.381006 10.596527 0.128800 30 6 0 -0.717898 10.956880 0.901385 31 6 0 -0.819826 10.477678 2.197252 32 1 0 4.091428 12.124986 5.216597 33 1 0 0.274568 12.746957 3.677496 34 1 0 0.997389 7.912979 5.319183 35 1 0 -2.135897 8.941515 4.148185 36 1 0 -2.701940 7.266464 9.025830 37 1 0 -1.153940 6.598463 10.489408 38 1 0 0.437446 5.499028 12.001444 39 1 0 3.170914 4.934965 8.721937 40 1 0 1.558712 6.029258 7.200308 41 1 0 2.000606 8.645917 2.403766 42 1 0 0.498006 10.950955 -0.888622 43 1 0 -1.493133 11.607633 0.513509 44 1 0 -0.934537 10.926056 5.070114 45 1 0 0.047205 9.996224 6.215239 46 1 0 -0.408956 6.454953 3.698080 47 1 0 -2.181292 6.479035 3.652050 48 1 0 -1.252891 7.378854 2.443075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808809 0.000000 3 F 8.707173 5.428052 0.000000 4 O 4.656947 4.239388 4.792190 0.000000 5 N 5.385196 3.638740 5.500721 2.948915 0.000000 6 N 6.106280 4.937284 5.761429 3.081416 1.358762 7 N 7.544980 4.863738 5.451367 4.681092 2.198898 8 N 2.566721 5.249828 7.463217 2.821481 4.523155 9 N 9.330312 12.659311 13.294174 9.074593 10.439587 10 C 7.317813 5.461198 5.690562 4.143095 2.083134 11 C 6.394077 3.606844 5.307378 4.011497 1.348995 12 C 3.973578 2.978956 5.832394 2.422413 1.446625 13 C 3.996123 2.872949 4.883874 1.410354 2.492983 14 C 2.847407 3.021936 5.881790 2.443204 3.840334 15 C 3.774507 3.884722 5.615949 2.923463 5.037214 16 C 1.742232 4.192769 7.180921 2.964140 4.305286 17 C 1.712168 6.237330 9.547577 5.011115 5.943801 18 C 2.547171 6.296678 8.830407 4.126047 5.459746 19 C 8.183337 11.551951 12.394141 8.051977 9.441167 20 C 3.979677 7.590310 9.558997 4.815714 6.237191 21 C 4.688088 8.695654 10.935851 6.168168 7.298328 22 C 6.062932 9.926050 11.752686 7.055879 8.234885 23 C 6.765305 10.194707 11.343156 6.842771 8.260485 24 C 6.302235 9.275549 10.022734 5.654169 7.340861 25 C 4.990637 7.948353 9.061826 4.507913 6.278228 26 C 5.216270 2.375339 3.628894 2.354236 2.897071 27 C 6.401589 3.626375 2.350973 2.643498 3.577683 28 C 7.563405 4.079826 1.348282 4.028971 4.537392 29 C 7.787948 3.621112 2.355152 4.943412 4.943296 30 C 6.851759 2.348914 3.612345 4.794421 4.469520 31 C 5.528014 1.359687 4.068866 3.681696 3.464857 32 H 8.200573 6.523720 6.146487 4.831212 3.124779 33 H 6.395565 2.957492 5.428901 4.544529 2.134494 34 H 4.152551 4.774846 5.737938 0.974499 3.370621 35 H 2.827607 2.295488 6.196476 3.360269 4.065894 36 H 2.443701 7.125840 10.623447 6.071851 6.843545 37 H 4.402367 8.712136 11.463356 6.686011 7.566870 38 H 6.754744 10.794584 12.810553 8.090302 9.113634 39 H 7.132383 9.715613 9.865628 5.820232 7.642503 40 H 4.942563 7.319318 8.033485 3.613356 5.707502 41 H 6.565635 4.515875 2.590084 2.248022 3.778771 42 H 8.821057 4.509003 2.598086 5.987110 5.901615 43 H 7.278021 2.560863 4.511842 5.763433 5.169633 44 H 3.814056 2.340319 6.289113 3.365560 2.062046 45 H 3.533519 3.910180 6.708600 2.638932 2.061881 46 H 4.269637 4.723588 5.535068 2.584084 5.198831 47 H 3.570857 4.463170 6.579276 3.918588 5.949514 48 H 4.662849 3.587361 4.868083 3.297970 5.198750 6 7 8 9 10 6 N 0.000000 7 N 2.276358 0.000000 8 N 4.754898 6.667282 0.000000 9 N 9.683745 11.924300 7.611965 0.000000 10 C 1.326546 1.359443 6.064752 10.696345 0.000000 11 C 2.214347 1.323536 5.789940 11.729842 2.084205 12 C 2.448770 3.604584 3.355476 10.019966 3.477058 13 C 3.236237 4.401955 2.989097 10.030243 4.235261 14 C 4.646997 5.851174 2.474255 10.030935 5.726401 15 C 5.706669 6.881003 3.143225 10.311284 6.728384 16 C 4.902410 6.482816 1.307350 8.873629 6.142858 17 C 6.324846 8.115241 2.311328 7.741294 7.617737 18 C 5.605739 7.600008 1.379016 6.841849 6.930543 19 C 8.760943 11.020787 6.479360 1.149894 9.834350 20 C 6.076580 8.245541 2.457838 5.378427 7.375731 21 C 7.108237 9.262950 3.740336 4.815291 8.374995 22 C 7.853548 10.071274 4.881330 3.495704 9.061862 23 C 7.704203 9.973342 5.088538 2.572895 8.858807 24 C 6.762488 9.036131 4.238785 3.495835 7.918883 25 C 5.888255 8.132403 2.855408 4.816619 7.130577 26 C 3.756114 4.171633 4.446472 11.385227 4.355667 27 C 4.056505 4.346244 5.223934 11.601368 4.432194 28 C 5.057208 4.775078 6.572735 12.929583 5.132036 29 C 5.724853 5.049614 7.236299 13.994683 5.715599 30 C 5.512619 4.889036 6.701944 13.825546 5.650014 31 C 4.591385 4.449870 5.369284 12.584872 5.003741 32 H 2.100519 2.149307 6.757215 10.628123 1.081503 33 H 3.241535 2.153814 6.177522 12.550329 3.146294 34 H 3.383527 5.270887 1.989474 8.202222 4.594159 35 H 5.104460 5.977077 3.324916 10.932146 6.077796 36 H 7.199890 8.980193 3.354975 7.697979 8.476230 37 H 7.523126 9.572108 4.089736 5.619764 8.787608 38 H 8.738694 10.924248 5.843846 3.480510 9.922308 39 H 6.937861 9.183025 4.874437 3.481109 8.005911 40 H 5.328586 7.525728 2.495568 5.631948 6.551476 41 H 3.911526 4.597807 4.983284 10.822372 4.369220 42 H 6.641889 5.729687 8.310969 15.007041 6.488233 43 H 6.306285 5.468607 7.454935 14.720198 6.381016 44 H 3.291154 3.935161 3.920502 10.818884 4.122439 45 H 2.600739 4.220606 2.749086 9.080825 3.814009 46 H 5.617104 7.008511 2.951424 9.575393 6.667942 47 H 6.658958 7.863528 3.443236 10.481173 7.725568 48 H 5.949021 6.803199 4.153001 11.272024 6.810537 11 12 13 14 15 11 C 0.000000 12 C 2.518222 0.000000 13 C 3.404151 1.550423 0.000000 14 C 4.732904 2.538249 1.563271 0.000000 15 C 5.855747 3.902749 2.549108 1.528238 0.000000 16 C 5.419154 2.923064 2.515195 1.500144 2.483843 17 C 7.131406 4.678079 4.788355 3.907557 4.703054 18 C 6.749521 4.323361 4.268444 3.664045 4.341436 19 C 10.750776 8.951223 8.956663 8.912173 9.224304 20 C 7.576514 5.321691 5.293542 4.924133 5.454974 21 C 8.618513 6.415083 6.567855 6.147296 6.737522 22 C 9.562114 7.496724 7.636860 7.343921 7.848215 23 C 9.591967 7.661365 7.658928 7.540719 7.903869 24 C 8.669298 6.775058 6.601603 6.586735 6.848208 25 C 7.621691 5.559228 5.335479 5.223419 5.546075 26 C 3.230393 2.515526 1.519742 2.534819 3.010570 27 C 3.778259 3.587088 2.533290 3.620335 3.667809 28 C 4.355562 4.722686 3.805630 4.769641 4.680294 29 C 4.494591 5.077636 4.348584 5.129204 5.144312 30 C 4.033232 4.383716 3.844140 4.430326 4.698768 31 C 3.374441 3.098726 2.555484 3.131991 3.667044 32 H 3.128359 4.465832 5.143091 6.643716 7.570320 33 H 1.081906 2.840075 3.645902 4.762895 5.880972 34 H 4.591968 2.646954 1.926550 2.488443 3.037319 35 H 4.739945 2.757231 2.164819 1.094105 2.150955 36 H 8.008771 5.616806 5.839717 4.943713 5.714421 37 H 8.841557 6.600555 6.875225 6.320358 7.013323 38 H 10.421219 8.381906 8.611346 8.278855 8.822387 39 H 8.932469 7.212599 6.930512 7.059492 7.194554 40 H 7.023328 5.024914 4.586141 4.590423 4.786629 41 H 4.210993 3.835212 2.731396 3.861142 3.797583 42 H 5.311448 6.124369 5.432034 6.180518 6.112962 43 H 4.588513 5.059064 4.691957 5.108287 5.425547 44 H 2.675919 1.092008 2.189919 2.726116 4.172217 45 H 3.301447 1.092455 2.173454 2.811758 4.205439 46 H 6.127733 4.195341 2.776740 2.165502 1.092581 47 H 6.779663 4.702080 3.504972 2.169963 1.092194 48 H 5.799672 4.235468 2.808183 2.170191 1.093061 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226711 1.375381 0.000000 19 C 7.732974 6.604930 5.691957 0.000000 20 C 3.590180 2.532407 1.463474 4.228533 0.000000 21 C 4.722944 3.010229 2.498897 3.713523 1.404445 22 C 5.977402 4.391282 3.769076 2.450394 2.425933 23 C 6.326066 5.206871 4.268960 1.423001 2.805532 24 C 5.537000 4.951694 3.760835 2.450110 2.426229 25 C 4.153375 3.776062 2.485045 3.714502 1.403815 26 C 3.855134 6.213776 5.755850 10.337883 6.780151 27 C 4.880046 7.236842 6.582712 10.617175 7.421652 28 C 6.132437 8.524325 7.934031 11.963724 8.802827 29 C 6.573981 8.959976 8.562170 12.989542 9.579232 30 C 5.857375 8.162826 7.950917 12.771554 9.099063 31 C 4.510521 6.795268 6.590102 11.511918 7.759535 32 H 6.986655 8.348089 7.562370 9.851080 7.829061 33 H 5.585418 7.357307 7.145976 11.535941 8.123532 34 H 2.479727 4.236210 3.231705 7.154568 3.844793 35 H 2.115087 4.248137 4.326929 9.799610 5.695793 36 H 3.488312 1.080464 2.219170 6.601156 2.938408 37 H 4.833627 2.704908 2.726203 4.579350 2.163806 38 H 6.867089 5.048064 4.643127 2.673723 3.409271 39 H 6.177777 5.896169 4.631204 2.673642 3.409669 40 H 3.770574 4.056097 2.686949 4.589496 2.152462 41 H 4.911657 7.163049 6.328477 9.881382 6.983615 42 H 7.639008 10.027345 9.640583 14.016257 10.653088 43 H 6.496995 8.706725 8.639858 13.648394 9.860709 44 H 3.174346 4.812303 4.765105 9.728693 5.918185 45 H 2.601946 3.895063 3.488186 8.006386 4.397864 46 H 2.768547 4.831295 4.180298 8.525494 5.055500 47 H 2.706921 4.546198 4.402167 9.386969 5.560892 48 H 3.437344 5.732736 5.396750 10.201393 6.502786 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789343 2.428566 1.403556 0.000000 25 C 2.415307 2.789612 2.413223 1.384702 0.000000 26 C 8.075812 9.124978 9.076322 7.948482 6.725320 27 C 8.775975 9.696190 9.451285 8.210481 7.109736 28 C 10.157575 11.081727 10.818524 9.559552 8.480317 29 C 10.894376 11.917122 11.782489 10.581393 9.422533 30 C 10.347334 11.466346 11.492816 10.387499 9.143442 31 C 8.985513 10.125046 10.207442 9.151138 7.877443 32 H 8.778898 9.322394 9.000890 8.073555 7.448109 33 H 9.157808 10.194723 10.320185 9.417380 8.288534 34 H 5.203827 6.090597 5.911052 4.758163 3.563388 35 H 6.809920 8.078687 8.404654 7.536415 6.159279 36 H 2.898477 4.226816 5.275154 5.303165 4.311935 37 H 1.085370 2.131102 3.391107 3.874616 3.404305 38 H 2.145932 1.084650 2.159882 3.410879 3.874246 39 H 3.874138 3.411154 2.158707 1.084806 2.147346 40 H 3.397391 3.874116 3.396932 2.142091 1.084530 41 H 8.357614 9.164121 8.786121 7.490840 6.490396 42 H 11.973716 12.987469 12.827078 11.607025 10.468382 43 H 11.059207 12.229763 12.341595 11.285331 10.009998 44 H 6.913600 8.086775 8.401740 7.608028 6.349625 45 H 5.411806 6.482416 6.711585 5.926718 4.735667 46 H 6.400402 7.381538 7.268284 6.120257 4.900186 47 H 6.737856 7.886479 8.054382 7.104998 5.807285 48 H 7.803858 8.900637 8.903920 7.793485 6.518996 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408524 1.386509 0.000000 29 C 2.829093 2.431995 1.386587 0.000000 30 C 2.446433 2.789018 2.382202 1.390802 0.000000 31 C 1.395564 2.379874 2.720618 2.394706 1.385386 32 H 5.272796 5.157916 5.794193 6.479900 6.566213 33 H 3.238546 3.963348 4.345645 4.150774 3.449081 34 H 3.190574 3.605804 4.991514 5.875494 5.632449 35 H 2.739004 4.012564 4.964370 5.022880 4.076043 36 H 7.257970 8.306912 9.587704 9.987543 9.141236 37 H 8.387160 9.224662 10.589008 11.210833 10.541163 38 H 10.113456 10.730040 12.116505 12.920811 12.423135 39 H 8.165783 8.244715 9.545370 10.662030 10.608834 40 H 5.883195 6.150822 7.504167 8.500187 8.315098 41 H 2.149367 1.082541 2.147425 3.406385 3.871429 42 H 3.912610 3.407817 2.148997 1.083723 2.163928 43 H 3.413106 3.872397 3.379952 2.163963 1.083936 44 H 2.835898 4.102882 5.061475 5.124044 4.174469 45 H 3.455668 4.440620 5.670994 6.125074 5.453924 46 H 3.357602 3.691213 4.798199 5.524169 5.308889 47 H 4.011934 4.721390 5.649456 5.994365 5.455161 48 H 2.671543 3.165870 3.931427 4.287063 3.932594 31 32 33 34 35 31 C 0.000000 32 H 5.995872 0.000000 33 H 2.922062 4.162223 0.000000 34 H 4.430170 5.227295 5.156060 0.000000 35 H 2.810335 7.074997 4.529159 3.499515 0.000000 36 H 7.777129 9.179616 8.215843 5.276576 5.188220 37 H 9.160775 9.266007 9.286913 5.752165 6.831196 38 H 11.067515 10.163123 11.038438 7.126943 8.952458 39 H 9.445591 8.051780 9.739734 5.017122 8.070557 40 H 7.104679 6.892581 7.693290 2.720684 5.607748 41 H 3.369396 4.938368 4.628189 3.169116 4.499004 42 H 3.388701 7.180859 4.911720 6.929323 6.028658 43 H 2.136617 7.319427 3.799163 6.553447 4.553262 44 H 2.909904 5.169063 2.591718 3.587897 2.496322 45 H 4.138570 4.678103 3.749448 2.458796 3.186074 46 H 4.313192 7.396529 6.329056 2.594537 3.060704 47 H 4.467570 8.583216 6.731920 3.865170 2.512373 48 H 3.138581 7.666808 5.716070 3.690669 2.475683 36 37 38 39 40 36 H 0.000000 37 H 2.232619 0.000000 38 H 4.672671 2.455101 0.000000 39 H 6.326030 4.959389 4.306412 0.000000 40 H 4.797537 4.301239 4.958759 2.472251 0.000000 41 H 8.238237 8.917445 10.220656 7.420247 5.481696 42 H 11.050407 12.293603 13.995749 11.649009 9.527801 43 H 9.631540 11.168052 13.153511 11.560974 9.227422 44 H 5.671333 6.938655 8.909450 8.129188 5.893441 45 H 4.786315 5.590711 7.338749 6.454257 4.357963 46 H 5.856726 6.833574 8.400955 6.353343 4.039621 47 H 5.456063 6.915141 8.805145 7.532199 5.174946 48 H 6.741293 8.084694 9.887032 8.060195 5.688390 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954902 2.522268 0.000000 44 H 4.574222 6.128568 4.641037 0.000000 45 H 4.490705 7.181892 6.122010 1.771924 0.000000 46 H 3.504506 6.486483 6.153621 4.706323 4.368613 47 H 4.872562 6.913351 6.051985 4.831284 4.889454 48 H 3.491738 5.189003 4.654408 4.425531 4.771803 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398327 0.0703542 0.0647065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2655062148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000487 0.000188 -0.000267 Rot= 1.000000 0.000003 0.000016 0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2982 2519. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2865 1472. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902267 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013004 -0.000008843 -0.000067728 2 9 -0.000002424 0.000001123 0.000000672 3 9 -0.000000650 -0.000001488 -0.000002889 4 8 -0.000046655 -0.000047378 0.000068576 5 7 -0.000149703 0.000237607 0.000216938 6 7 0.000036462 -0.000070873 -0.000123370 7 7 0.000007463 -0.000011660 -0.000018792 8 7 0.000001579 0.000035921 0.000029375 9 7 0.030597600 -0.020911400 0.029105255 10 6 0.000007560 -0.000018034 -0.000029025 11 6 0.000007090 -0.000021001 -0.000029966 12 6 0.000011640 -0.000072853 -0.000125331 13 6 0.000024275 -0.000012976 0.000000587 14 6 -0.000024393 -0.000004422 -0.000087886 15 6 -0.000029589 0.000013228 -0.000010436 16 6 -0.000037727 0.000038581 -0.000011898 17 6 0.000049972 -0.000027275 -0.000000630 18 6 -0.000075078 0.000026846 -0.000008821 19 6 -0.029760906 0.020346204 -0.028316088 20 6 0.000133962 -0.000081200 0.000115329 21 6 -0.000089574 0.000095042 -0.000229032 22 6 0.000597353 -0.000235805 -0.000199370 23 6 -0.001014315 0.000696570 -0.000983650 24 6 -0.000121130 -0.000088938 0.000662414 25 6 -0.000218200 0.000121457 -0.000069551 26 6 0.000104193 -0.000006271 0.000009546 27 6 -0.000032013 -0.000048965 -0.000021286 28 6 -0.000004537 0.000000782 0.000000439 29 6 0.000000151 0.000000978 -0.000000097 30 6 -0.000004290 -0.000000812 0.000000415 31 6 0.000025295 0.000036250 0.000013037 32 1 -0.000001248 0.000004081 0.000003065 33 1 -0.000007090 0.000014963 0.000023357 34 1 -0.000003315 0.000006292 0.000018105 35 1 0.000008783 0.000026164 0.000027961 36 1 0.000008640 0.000003946 0.000000442 37 1 -0.000021332 0.000010409 -0.000018497 38 1 0.000001380 -0.000004245 0.000024073 39 1 0.000022907 -0.000009793 -0.000005394 40 1 -0.000018766 0.000009693 -0.000015106 41 1 0.000002237 0.000005496 0.000002506 42 1 -0.000003443 -0.000001697 -0.000000956 43 1 -0.000000914 0.000001820 0.000001062 44 1 -0.000059381 -0.000089478 0.000040887 45 1 0.000092511 0.000045596 0.000010903 46 1 -0.000005774 -0.000006137 0.000008215 47 1 -0.000006206 0.000005334 -0.000004472 48 1 0.000010605 -0.000002840 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.030597600 RMS 0.005480980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122411 RMS 0.002924057 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314929 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00004 0.00000 -0.00004 -0.00004 3.29230 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56944 0.00000 0.00000 0.00000 0.00000 2.56944 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66518 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54923 0.00000 0.00000 0.00000 0.00000 2.54923 R9 2.73373 0.00000 0.00000 0.00000 0.00000 2.73373 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60597 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92988 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87190 0.00000 0.00000 0.00000 0.00000 2.87190 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83486 0.00000 0.00000 0.00000 0.00000 2.83487 R25 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63723 0.00000 0.00000 0.00000 0.00000 2.63724 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85580 -0.00001 0.00000 -0.00001 -0.00001 1.85579 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12160 0.00000 0.00000 0.00001 0.00001 2.12161 A5 2.24251 -0.00001 0.00000 -0.00001 -0.00001 2.24250 A6 1.77570 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13697 -0.00000 0.00000 -0.00000 -0.00000 2.13697 A14 2.21356 0.00000 0.00000 0.00000 0.00000 2.21356 A15 1.96393 0.00001 0.00000 0.00001 0.00001 1.96394 A16 1.88180 -0.00001 0.00000 -0.00001 -0.00001 1.88179 A17 1.88111 0.00001 0.00000 0.00001 0.00001 1.88113 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.90984 -0.00001 0.00000 -0.00001 -0.00001 1.90983 A20 1.89223 -0.00000 0.00000 -0.00000 -0.00000 1.89222 A21 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86516 A24 1.90610 -0.00001 0.00000 -0.00001 -0.00001 1.90609 A25 1.92047 0.00001 0.00000 0.00001 0.00001 1.92048 A26 1.93035 0.00001 0.00000 0.00001 0.00001 1.93036 A27 1.93873 0.00001 0.00000 0.00001 0.00001 1.93874 A28 1.92618 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A29 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90408 -0.00000 0.00000 -0.00000 -0.00000 1.90408 A32 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88836 -0.00000 0.00000 -0.00000 -0.00000 1.88836 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14106 0.00002 0.00000 0.00002 0.00002 2.14108 A41 2.15469 -0.00001 0.00000 -0.00001 -0.00001 2.15468 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24941 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08850 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11121 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09711 A53 2.07476 0.00004 0.00000 0.00004 0.00004 2.07481 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09178 0.00003 0.00000 0.00004 0.00004 2.09182 A66 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15050 0.00000 0.00000 0.00000 0.00000 2.15050 A84 3.14151 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D2 3.13867 -0.00001 0.00000 -0.00001 -0.00001 3.13866 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D5 1.24614 -0.00001 0.00000 -0.00002 -0.00002 1.24612 D6 -0.85531 -0.00000 0.00000 -0.00000 -0.00000 -0.85531 D7 -2.95542 -0.00000 0.00000 -0.00000 -0.00000 -2.95542 D8 0.00752 0.00001 0.00000 0.00001 0.00001 0.00753 D9 3.06080 -0.00006 0.00000 -0.00007 -0.00007 3.06073 D10 -0.00933 -0.00001 0.00000 -0.00001 -0.00001 -0.00934 D11 -3.13338 -0.00001 0.00000 -0.00001 -0.00001 -3.13339 D12 -3.05476 0.00007 0.00000 0.00007 0.00007 -3.05469 D13 0.10437 0.00007 0.00000 0.00007 0.00007 0.10444 D14 -1.42243 0.00011 0.00000 0.00011 0.00011 -1.42231 D15 2.72415 0.00010 0.00000 0.00011 0.00011 2.72426 D16 0.68484 0.00010 0.00000 0.00011 0.00011 0.68495 D17 1.61290 0.00002 0.00000 0.00002 0.00002 1.61292 D18 -0.52371 0.00001 0.00000 0.00002 0.00002 -0.52369 D19 -2.56302 0.00002 0.00000 0.00002 0.00002 -2.56300 D20 -0.00365 -0.00001 0.00000 -0.00001 -0.00001 -0.00366 D21 3.12873 -0.00001 0.00000 -0.00001 -0.00001 3.12873 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13384 0.00000 0.00000 0.00000 0.00000 -3.13383 D24 0.00648 0.00001 0.00000 0.00001 0.00001 0.00649 D25 3.12958 0.00001 0.00000 0.00001 0.00001 3.12959 D26 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D27 3.13990 0.00001 0.00000 0.00001 0.00001 3.13991 D28 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D30 1.13109 0.00010 0.00000 0.00011 0.00011 1.13120 D31 -3.03820 0.00009 0.00000 0.00009 0.00009 -3.03811 D32 -0.91624 0.00009 0.00000 0.00010 0.00010 -0.91614 D33 -3.04455 0.00010 0.00000 0.00010 0.00010 -3.04445 D34 -0.93066 0.00009 0.00000 0.00009 0.00009 -0.93057 D35 1.19130 0.00009 0.00000 0.00010 0.00010 1.19140 D36 -0.95960 0.00009 0.00000 0.00010 0.00010 -0.95951 D37 1.15429 0.00008 0.00000 0.00008 0.00008 1.15437 D38 -3.00693 0.00009 0.00000 0.00009 0.00009 -3.00684 D39 -1.00631 -0.00001 0.00000 -0.00001 -0.00001 -1.00633 D40 1.13239 -0.00001 0.00000 -0.00001 -0.00001 1.13239 D41 -3.09148 -0.00001 0.00000 -0.00001 -0.00001 -3.09149 D42 -3.11300 -0.00000 0.00000 -0.00001 -0.00001 -3.11301 D43 -0.97430 -0.00000 0.00000 -0.00000 -0.00000 -0.97430 D44 1.08501 -0.00000 0.00000 -0.00001 -0.00001 1.08501 D45 1.05422 -0.00001 0.00000 -0.00001 -0.00001 1.05420 D46 -3.09026 -0.00001 0.00000 -0.00001 -0.00001 -3.09027 D47 -1.03095 -0.00001 0.00000 -0.00001 -0.00001 -1.03096 D48 -0.00773 0.00003 0.00000 0.00004 0.00004 -0.00769 D49 -3.11677 0.00003 0.00000 0.00003 0.00003 -3.11674 D50 2.07027 0.00004 0.00000 0.00004 0.00004 2.07031 D51 -1.03878 0.00004 0.00000 0.00004 0.00004 -1.03873 D52 -2.10548 0.00004 0.00000 0.00004 0.00004 -2.10544 D53 1.06866 0.00004 0.00000 0.00004 0.00004 1.06870 D54 1.01837 0.00000 0.00000 0.00000 0.00000 1.01837 D55 3.11481 0.00000 0.00000 0.00000 0.00000 3.11481 D56 -1.07466 0.00000 0.00000 0.00000 0.00000 -1.07465 D57 -1.12193 0.00001 0.00000 0.00001 0.00001 -1.12192 D58 0.97451 0.00001 0.00000 0.00001 0.00001 0.97452 D59 3.06823 0.00001 0.00000 0.00001 0.00001 3.06824 D60 3.08994 0.00001 0.00000 0.00001 0.00001 3.08995 D61 -1.09680 0.00000 0.00000 0.00001 0.00001 -1.09679 D62 0.99692 0.00001 0.00000 0.00001 0.00001 0.99693 D63 2.26867 0.00003 0.00000 0.00003 0.00003 2.26871 D64 -0.87595 0.00002 0.00000 0.00003 0.00003 -0.87593 D65 -1.86686 0.00003 0.00000 0.00004 0.00004 -1.86682 D66 1.27170 0.00003 0.00000 0.00003 0.00003 1.27173 D67 0.21384 0.00004 0.00000 0.00004 0.00004 0.21388 D68 -2.93078 0.00003 0.00000 0.00003 0.00003 -2.93075 D69 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00833 D70 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 3.11521 0.00000 0.00000 0.00000 0.00000 3.11521 D72 -0.01740 0.00000 0.00000 0.00000 0.00000 -0.01740 D73 3.00794 0.00000 0.00000 0.00000 0.00000 3.00795 D74 -0.13445 0.00000 0.00000 0.00000 0.00000 -0.13445 D75 -0.14309 0.00000 0.00000 0.00000 0.00000 -0.14309 D76 2.99770 0.00000 0.00000 0.00000 0.00000 2.99770 D77 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D78 -0.01605 0.00000 0.00000 0.00000 0.00000 -0.01605 D79 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D80 3.12633 0.00000 0.00000 0.00000 0.00000 3.12633 D81 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D82 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D83 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D84 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D85 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.12799 -0.00000 0.00000 -0.00000 -0.00000 -3.12800 D88 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D92 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D96 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11614 -0.00000 0.00000 -0.00000 -0.00000 -3.11614 D102 0.02308 -0.00000 0.00000 -0.00001 -0.00001 0.02307 D103 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00537 D104 3.13384 -0.00000 0.00000 -0.00000 -0.00000 3.13384 D105 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D106 3.11612 0.00000 0.00000 0.00000 0.00000 3.11612 D107 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D108 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D109 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00252 0.00000 0.00000 0.00000 0.00000 0.00253 D112 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13799 D113 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D121 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.02105 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031575 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.578043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898616 8.117187 6.742579 2 9 0 -1.890892 10.875116 2.934173 3 9 0 2.410158 9.412110 -0.036409 4 8 0 1.157740 8.360008 4.467980 5 7 0 1.097015 11.264657 4.973782 6 7 0 2.327362 11.019193 5.495536 7 7 0 2.366005 12.873074 4.175141 8 7 0 -0.470920 7.314030 6.520745 9 7 0 3.595671 3.989572 12.067274 10 6 0 3.040583 12.014240 4.984729 11 6 0 1.145225 12.361989 4.190630 12 6 0 -0.009844 10.357559 5.185363 13 6 0 0.017590 9.150098 4.213201 14 6 0 -1.284034 8.305785 4.404786 15 6 0 -1.282743 7.079175 3.493227 16 6 0 -1.427768 7.886151 5.837855 17 6 0 -2.152494 7.395647 8.104317 18 6 0 -0.858468 7.031428 7.813666 19 6 0 2.832132 4.511518 11.340372 20 6 0 0.085461 6.387965 8.728497 21 6 0 -0.214974 6.229018 10.091091 22 6 0 0.678640 5.614539 10.950022 23 6 0 1.907893 5.143031 10.460628 24 6 0 2.221290 5.299129 9.101723 25 6 0 1.317793 5.914418 8.251507 26 6 0 0.131536 9.639040 2.778777 27 6 0 1.231739 9.288876 1.994162 28 6 0 1.336211 9.767651 0.697140 29 6 0 0.381305 10.596727 0.128450 30 6 0 -0.717633 10.957223 0.900920 31 6 0 -0.819754 10.478044 2.196781 32 1 0 4.091206 12.125081 5.216153 33 1 0 0.274314 12.747276 3.677224 34 1 0 0.996853 7.913172 5.318930 35 1 0 -2.136199 8.941972 4.147596 36 1 0 -2.702724 7.266918 9.025225 37 1 0 -1.154681 6.598730 10.488976 38 1 0 0.436765 5.499140 12.001057 39 1 0 3.170072 4.935082 8.722097 40 1 0 1.558025 6.029483 7.200191 41 1 0 2.000428 8.645934 2.403598 42 1 0 0.498453 10.951131 -0.888963 43 1 0 -1.492747 11.608071 0.512961 44 1 0 -0.934821 10.926349 5.069708 45 1 0 0.046851 9.996482 6.214862 46 1 0 -0.409436 6.455256 3.697665 47 1 0 -2.181766 6.479502 3.651461 48 1 0 -1.253161 7.379227 2.442571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808912 0.000000 3 F 8.707158 5.428055 0.000000 4 O 4.656907 4.239397 4.792181 0.000000 5 N 5.385190 3.638589 5.500754 2.948984 0.000000 6 N 6.106357 4.937105 5.761249 3.081420 1.358762 7 N 7.544960 4.863436 5.451365 4.681177 2.198901 8 N 2.566706 5.249871 7.463164 2.821426 4.523159 9 N 9.357635 12.685686 13.315724 9.099093 10.463641 10 C 7.317865 5.460937 5.690374 4.143132 2.083136 11 C 6.394016 3.606589 5.307514 4.011600 1.348995 12 C 3.973562 2.978937 5.832426 2.422416 1.446627 13 C 3.996113 2.872961 4.883874 1.410353 2.492990 14 C 2.847406 3.021994 5.881771 2.443193 3.840322 15 C 3.774494 3.884785 5.615910 2.923463 5.037216 16 C 1.742211 4.192823 7.180892 2.964110 4.305282 17 C 1.712205 6.237429 9.547530 5.011046 5.943803 18 C 2.547215 6.296768 8.830359 4.125994 5.459769 19 C 8.184254 11.552771 12.394556 8.052592 9.441874 20 C 3.979798 7.590434 9.558936 4.815677 6.237247 21 C 4.688246 8.695769 10.935705 6.168049 7.298344 22 C 6.063215 9.926228 11.752505 7.055778 8.234945 23 C 6.765502 10.194856 11.343064 6.842770 8.260588 24 C 6.302416 9.275793 10.022861 5.654352 7.341078 25 C 4.990707 7.948473 9.061825 4.507949 6.278318 26 C 5.216281 2.375342 3.628897 2.354235 2.897037 27 C 6.401574 3.626376 2.350974 2.643491 3.577708 28 C 7.563407 4.079827 1.348283 4.028964 4.537390 29 C 7.787985 3.621113 2.355153 4.943408 4.943239 30 C 6.851822 2.348913 3.612346 4.794421 4.469414 31 C 5.528073 1.359687 4.068868 3.681698 3.464750 32 H 8.200658 6.523445 6.146181 4.831227 3.124780 33 H 6.395436 2.957232 5.429202 4.544651 2.134492 34 H 4.152478 4.774856 5.737936 0.974506 3.370699 35 H 2.827629 2.295565 6.196475 3.360262 4.065848 36 H 2.443727 7.125944 10.623400 6.071779 6.843546 37 H 4.402557 8.712320 11.463286 6.685939 7.566926 38 H 6.755037 10.794790 12.810395 8.090217 9.113710 39 H 7.132548 9.715833 9.865732 5.820404 7.642706 40 H 4.942627 7.319433 8.033472 3.613385 5.707581 41 H 6.565589 4.515876 2.590085 2.248010 3.778850 42 H 8.821098 4.509004 2.598086 5.987105 5.901555 43 H 7.278110 2.560862 4.511843 5.763434 5.169499 44 H 3.813971 2.340343 6.289216 3.365559 2.062041 45 H 3.533555 3.910213 6.708585 2.638886 2.061891 46 H 4.269606 4.723642 5.535017 2.584087 5.198866 47 H 3.570840 4.463243 6.579236 3.918585 5.949508 48 H 4.662851 3.587424 4.868045 3.297978 5.198742 6 7 8 9 10 6 N 0.000000 7 N 2.276358 0.000000 8 N 4.754963 6.667306 0.000000 9 N 9.706283 11.946315 7.638925 0.000000 10 C 1.326547 1.359442 6.064815 10.717550 0.000000 11 C 2.214346 1.323537 5.789927 11.753450 2.084204 12 C 2.448775 3.604583 3.355429 10.045481 3.477061 13 C 3.236193 4.401936 2.989071 10.055852 4.235216 14 C 4.646989 5.851124 2.474270 10.057581 5.726368 15 C 5.706649 6.880961 3.143259 10.337256 6.728343 16 C 4.902462 6.482802 1.307371 8.900782 6.142891 17 C 6.324945 8.115260 2.311288 7.768383 7.617826 18 C 5.605846 7.600060 1.379022 6.869165 6.930649 19 C 8.761663 11.021498 6.480203 1.176353 9.835064 20 C 6.076713 8.245639 2.457911 5.405673 7.375874 21 C 7.108331 9.263011 3.740338 4.841635 8.375104 22 C 7.853661 10.071372 4.881419 3.521057 9.061990 23 C 7.704374 9.973503 5.088680 2.600072 8.859005 24 C 6.762764 9.036415 4.239018 3.521130 7.919192 25 C 5.888407 8.132551 2.855512 4.842916 7.130755 26 C 3.755962 4.171529 4.446453 11.410210 4.355497 27 C 4.056354 4.346229 5.223889 11.624903 4.432045 28 C 5.057009 4.774999 6.572698 12.952657 5.131810 29 C 5.724616 5.049406 7.236285 14.018636 5.715291 30 C 5.512380 4.888745 6.701951 13.850640 5.649688 31 C 4.591183 4.449622 5.369295 12.610427 5.003474 32 H 2.100520 2.149306 6.757304 10.647531 1.081504 33 H 3.241533 2.153815 6.177471 12.574647 3.146293 34 H 3.383609 5.271001 1.989394 8.227311 4.594266 35 H 5.104426 5.976969 3.324934 10.959101 6.077722 36 H 7.200003 8.980217 3.354935 7.724302 8.476335 37 H 7.523268 9.572206 4.089748 5.644872 8.787760 38 H 8.738830 10.924368 5.843932 3.501695 9.922462 39 H 6.938102 9.183302 4.874645 3.502190 8.006195 40 H 5.328690 7.525855 2.495661 5.657008 6.551609 41 H 3.911435 4.597904 4.983214 10.844959 4.369170 42 H 6.641639 5.729465 8.310955 15.030641 6.487903 43 H 6.306034 5.468250 7.454958 14.745701 6.380656 44 H 3.291168 3.935154 3.920403 10.844822 4.122447 45 H 2.600788 4.220630 2.749036 9.106472 3.814054 46 H 5.617110 7.008526 2.951449 9.600564 6.667944 47 H 6.658953 7.863474 3.443286 10.507352 7.725534 48 H 5.948958 6.803125 4.153030 11.297604 6.810445 11 12 13 14 15 11 C 0.000000 12 C 2.518217 0.000000 13 C 3.404161 1.550423 0.000000 14 C 4.732860 2.538235 1.563265 0.000000 15 C 5.855726 3.902742 2.549108 1.528238 0.000000 16 C 5.419112 2.923031 2.515179 1.500146 2.483853 17 C 7.131371 4.678051 4.788334 3.907569 4.703059 18 C 6.749523 4.323342 4.268441 3.664089 4.341484 19 C 10.751482 8.951936 8.957379 8.913003 9.225115 20 C 7.576563 5.321706 5.293570 4.924228 5.455072 21 C 8.618521 6.415067 6.567829 6.147350 6.737559 22 C 9.562174 7.496769 7.636879 7.344045 7.848310 23 C 9.592074 7.661425 7.658993 7.540864 7.904017 24 C 8.669530 6.775216 6.601811 6.586994 6.848506 25 C 7.621789 5.559259 5.335548 5.223543 5.546231 26 C 3.230379 2.515534 1.519743 2.534820 3.010570 27 C 3.778357 3.587112 2.533288 3.620316 3.667778 28 C 4.355633 4.722711 3.805630 4.769631 4.680270 29 C 4.494556 5.077654 4.348588 5.129213 5.144312 30 C 4.033089 4.383722 3.844146 4.430352 4.698794 31 C 3.374289 3.098724 2.555491 3.132021 3.667075 32 H 3.128358 4.465836 5.143032 6.643684 7.570268 33 H 1.081905 2.840066 3.645938 4.762839 5.880956 34 H 4.592063 2.646942 1.926546 2.488423 3.037318 35 H 4.739844 2.757215 2.164816 1.094106 2.150953 36 H 8.008731 5.616779 5.839696 4.943721 5.714420 37 H 8.841599 6.600587 6.875249 6.320453 7.013396 38 H 10.421295 8.381967 8.611382 8.278993 8.822493 39 H 8.932701 7.212739 6.930703 7.059735 7.194843 40 H 7.023425 5.024936 4.586206 4.590548 4.786794 41 H 4.211166 3.835240 2.731390 3.861107 3.797531 42 H 5.311413 6.124389 5.432038 6.180527 6.112962 43 H 4.588305 5.059064 4.691964 5.108323 5.425587 44 H 2.675899 1.092008 2.189921 2.726064 4.172180 45 H 3.301449 1.092455 2.173446 2.811776 4.205449 46 H 6.127763 4.195341 2.776743 2.165502 1.092582 47 H 6.779619 4.702067 3.504969 2.169961 1.092194 48 H 5.799646 4.235470 2.808189 2.170196 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226765 1.375367 0.000000 19 C 7.733860 6.605811 5.692814 0.000000 20 C 3.590297 2.532482 1.463544 4.229320 0.000000 21 C 4.723026 3.010362 2.498922 3.714211 1.404345 22 C 5.977576 4.391549 3.769218 2.450828 2.425947 23 C 6.326244 5.207035 4.269099 1.423719 2.805601 24 C 5.537250 4.951786 3.760965 2.450512 2.426237 25 C 4.153499 3.776055 2.485061 3.715163 1.403713 26 C 3.855127 6.213773 5.755853 10.338549 6.780175 27 C 4.880019 7.236804 6.582679 10.617723 7.421624 28 C 6.132420 8.524302 7.934007 11.964243 8.802804 29 C 6.573985 8.959994 8.562180 12.990132 9.579249 30 C 5.857397 8.162877 7.950959 12.772240 9.099123 31 C 4.510544 6.795318 6.590148 11.512643 7.759605 32 H 6.986709 8.348222 7.562515 9.851785 7.829243 33 H 5.585333 7.357206 7.145926 11.536636 8.123537 34 H 2.479677 4.236106 3.231624 7.155226 3.844742 35 H 2.115091 4.248179 4.326990 9.800473 5.695909 36 H 3.488307 1.080461 2.219146 6.602027 2.938465 37 H 4.833730 2.705052 2.726216 4.579957 2.163714 38 H 6.867267 5.048325 4.643251 2.673889 3.409263 39 H 6.178008 5.896247 4.631311 2.673757 3.409653 40 H 3.770694 4.056081 2.686947 4.590062 2.152365 41 H 4.911611 7.162972 6.328408 9.881855 6.983543 42 H 7.639013 10.027366 9.640595 14.016823 10.653103 43 H 6.497031 8.706806 8.639923 13.649120 9.860796 44 H 3.174248 4.812217 4.765033 9.729400 5.918162 45 H 2.601947 3.895061 3.488169 8.007089 4.397869 46 H 2.768551 4.831269 4.180319 8.526245 5.055564 47 H 2.706935 4.546218 4.402237 9.387838 5.561025 48 H 3.437356 5.732751 5.396797 10.202169 6.502875 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404595 0.000000 24 C 2.789072 2.428057 1.403285 0.000000 25 C 2.415039 2.789341 2.413187 1.384830 0.000000 26 C 8.075781 9.124975 9.076363 7.948681 6.725383 27 C 8.775874 9.696086 9.451257 8.210646 7.109763 28 C 10.157481 11.081621 10.818486 9.559711 8.480343 29 C 10.894340 11.917090 11.782494 10.581574 9.422584 30 C 10.347358 11.466399 11.492877 10.387708 9.143521 31 C 8.985550 10.125121 10.207526 9.151357 7.877531 32 H 8.779052 9.322554 9.001133 8.073900 7.448323 33 H 9.157771 10.194754 10.320256 9.417579 8.288598 34 H 5.203692 6.090498 5.911069 4.758360 3.563429 35 H 6.810019 8.078869 8.404820 7.536670 6.159402 36 H 2.898656 4.227153 5.275326 5.303202 4.311896 37 H 1.085380 2.131258 3.391050 3.874353 3.404068 38 H 2.146033 1.084664 2.159618 3.410377 3.873989 39 H 3.873880 3.410652 2.158432 1.084819 2.147438 40 H 3.397152 3.873852 3.396860 2.142233 1.084536 41 H 8.357453 9.163942 8.786047 7.490978 6.490394 42 H 11.973676 12.987427 12.827072 11.607201 10.468429 43 H 11.059272 12.229865 12.341685 11.285551 10.010091 44 H 6.913565 8.086821 8.401774 7.608140 6.349612 45 H 5.411791 6.482463 6.711631 5.926827 4.735659 46 H 6.400382 7.381558 7.268398 6.120555 4.900337 47 H 6.737941 7.886639 8.054578 7.105318 5.807466 48 H 7.803889 8.900714 8.904049 7.793775 6.519143 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408526 1.386509 0.000000 29 C 2.829096 2.431994 1.386586 0.000000 30 C 2.446435 2.789017 2.382202 1.390803 0.000000 31 C 1.395565 2.379874 2.720619 2.394707 1.385387 32 H 5.272588 5.157697 5.793872 6.479503 6.565825 33 H 3.238630 3.963571 4.345882 4.150916 3.449074 34 H 3.190575 3.605803 4.991513 5.875496 5.632453 35 H 2.739013 4.012559 4.964376 5.022905 4.076085 36 H 7.257968 8.306874 9.587683 9.987565 9.141294 37 H 8.387192 9.224627 10.588987 11.210875 10.541266 38 H 10.113475 10.729959 12.116424 12.920807 12.423218 39 H 8.165963 8.244862 9.545507 10.662186 10.609017 40 H 5.883253 6.150840 7.504184 8.500230 8.315170 41 H 2.149366 1.082541 2.147425 3.406384 3.871429 42 H 3.912612 3.407817 2.148997 1.083723 2.163929 43 H 3.413108 3.872396 3.379951 2.163963 1.083936 44 H 2.835956 4.102960 5.061572 5.124145 4.174555 45 H 3.455664 4.440605 5.670985 6.125077 5.453938 46 H 3.357601 3.691176 4.798166 5.524160 5.308905 47 H 4.011935 4.721360 5.649434 5.994371 5.455195 48 H 2.671549 3.165842 3.931405 4.287066 3.932624 31 32 33 34 35 31 C 0.000000 32 H 5.995570 0.000000 33 H 2.922004 4.162222 0.000000 34 H 4.430174 5.227404 5.156144 0.000000 35 H 2.810378 7.074925 4.529035 3.499496 0.000000 36 H 7.777181 9.179774 8.215728 5.276470 5.188258 37 H 9.160881 9.266204 9.286905 5.752063 6.831344 38 H 11.067617 10.163314 11.038481 7.126855 8.952658 39 H 9.445786 8.052093 9.739945 5.017314 8.070795 40 H 7.104761 6.892730 7.693371 2.720724 5.607871 41 H 3.369396 4.938246 4.628455 3.169111 4.498984 42 H 3.388702 7.180423 4.911867 6.929325 6.028685 43 H 2.136617 7.319006 3.799060 6.553452 4.553317 44 H 2.909970 5.169077 2.591678 3.587856 2.496267 45 H 4.138584 4.678158 3.749428 2.458735 3.186109 46 H 4.313216 7.396519 6.329095 2.594546 3.060703 47 H 4.467607 8.583181 6.731863 3.865163 2.512366 48 H 3.138618 7.666691 5.716073 3.690679 2.475689 36 37 38 39 40 36 H 0.000000 37 H 2.232819 0.000000 38 H 4.673008 2.455237 0.000000 39 H 6.326063 4.959140 4.305892 0.000000 40 H 4.797497 4.301038 4.958508 2.472368 0.000000 41 H 8.238159 8.917347 10.220497 7.420371 5.481682 42 H 11.050434 12.293647 13.995737 11.649157 9.527840 43 H 9.631630 11.168199 13.153647 11.561167 9.227508 44 H 5.671246 6.938666 8.909514 8.129291 5.893432 45 H 4.786316 5.590746 7.338813 6.454340 4.357936 46 H 5.856693 6.833585 8.400984 6.353638 4.039786 47 H 5.456075 6.915253 8.805315 7.532513 5.175136 48 H 6.741304 8.084770 9.887125 8.060476 5.688543 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954901 2.522269 0.000000 44 H 4.574289 6.128674 4.641117 0.000000 45 H 4.490677 7.181897 6.122031 1.771923 0.000000 46 H 3.504443 6.486472 6.153650 4.706293 4.368611 47 H 4.872509 6.913357 6.052037 4.831226 4.889469 48 H 3.491692 5.189005 4.654451 4.425524 4.771817 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396798 0.0703034 0.0646542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3873431460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000267 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 254. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1105 590. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976894 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011812 -0.000040550 0.000009923 2 9 -0.000001701 -0.000001063 0.000002165 3 9 -0.000003340 -0.000000805 -0.000000667 4 8 -0.000054184 -0.000053735 0.000079472 5 7 -0.000149987 0.000234360 0.000215778 6 7 0.000038472 -0.000071756 -0.000122127 7 7 0.000003354 -0.000013276 -0.000018689 8 7 0.000013245 0.000028946 0.000005127 9 7 -0.010067259 0.006884322 -0.009581531 10 6 0.000006705 -0.000019914 -0.000027366 11 6 0.000007418 -0.000017741 -0.000031857 12 6 0.000014221 -0.000068710 -0.000125055 13 6 0.000033885 -0.000006237 0.000000955 14 6 -0.000026557 0.000001230 -0.000091849 15 6 -0.000031480 0.000003921 -0.000006148 16 6 0.000030318 0.000003817 0.000011881 17 6 -0.000017446 0.000001863 -0.000001198 18 6 0.000026417 -0.000009742 0.000003211 19 6 0.009799767 -0.006695475 0.009319600 20 6 -0.000041469 0.000029101 -0.000037156 21 6 0.000030762 -0.000033824 0.000074902 22 6 -0.000192998 0.000079401 0.000066002 23 6 0.000335888 -0.000230963 0.000322681 24 6 0.000042760 0.000031019 -0.000218484 25 6 0.000075665 -0.000033392 0.000024083 26 6 0.000100690 -0.000006975 0.000005924 27 6 -0.000030915 -0.000050190 -0.000019410 28 6 -0.000001614 -0.000000179 -0.000000679 29 6 -0.000001339 0.000001429 0.000000832 30 6 -0.000003091 -0.000001288 0.000000100 31 6 0.000024388 0.000036655 0.000013146 32 1 -0.000001537 0.000003796 0.000003138 33 1 -0.000007317 0.000015248 0.000023389 34 1 0.000008859 0.000014177 0.000003588 35 1 0.000008630 0.000025715 0.000029821 36 1 0.000001709 0.000006804 0.000004304 37 1 0.000007118 -0.000009164 0.000006154 38 1 0.000003506 0.000002464 -0.000007596 39 1 -0.000006588 0.000001851 -0.000000113 40 1 0.000006346 -0.000005888 0.000004086 41 1 0.000002305 0.000005729 0.000001355 42 1 -0.000003529 -0.000001692 -0.000000716 43 1 -0.000000829 0.000001624 0.000001351 44 1 -0.000059290 -0.000089211 0.000040811 45 1 0.000093802 0.000048312 0.000012111 46 1 -0.000006386 -0.000005382 0.000007978 47 1 -0.000005265 0.000004874 -0.000005862 48 1 0.000009703 0.000000493 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067259 RMS 0.001804506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510600 RMS 0.000962711 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315942 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00001 0.00000 0.00004 0.00004 3.29234 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56944 0.00000 0.00000 0.00000 0.00000 2.56944 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66518 0.00000 0.00000 0.00000 0.00000 2.66518 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84154 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54923 0.00000 0.00000 0.00000 0.00000 2.54924 R9 2.73373 -0.00000 0.00000 -0.00001 -0.00001 2.73372 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50112 -0.00000 0.00000 -0.00001 -0.00001 2.50112 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92988 0.00000 0.00000 0.00001 0.00001 2.92989 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87190 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R25 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63724 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85579 0.00000 0.00000 0.00001 0.00001 1.85579 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12161 0.00000 0.00000 0.00001 0.00001 2.12162 A5 2.24250 -0.00001 0.00000 -0.00003 -0.00003 2.24247 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77569 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13697 -0.00000 0.00000 -0.00001 -0.00001 2.13696 A14 2.21356 0.00000 0.00000 0.00001 0.00001 2.21357 A15 1.96394 0.00000 0.00000 0.00001 0.00001 1.96395 A16 1.88179 -0.00001 0.00000 -0.00002 -0.00002 1.88177 A17 1.88113 0.00001 0.00000 0.00003 0.00003 1.88115 A18 1.93288 0.00000 0.00000 0.00001 0.00001 1.93290 A19 1.90983 -0.00001 0.00000 -0.00002 -0.00002 1.90980 A20 1.89222 -0.00000 0.00000 -0.00001 -0.00001 1.89222 A21 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86516 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.90609 -0.00000 0.00000 -0.00001 -0.00001 1.90608 A25 1.92048 0.00001 0.00000 0.00003 0.00003 1.92051 A26 1.93036 -0.00001 0.00000 -0.00002 -0.00002 1.93034 A27 1.93874 0.00000 0.00000 0.00001 0.00001 1.93874 A28 1.92616 0.00001 0.00000 0.00002 0.00002 1.92618 A29 1.88142 -0.00000 0.00000 -0.00001 -0.00001 1.88141 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90408 0.00000 0.00000 0.00001 0.00001 1.90409 A32 1.88871 -0.00000 0.00000 -0.00001 -0.00001 1.88870 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14108 -0.00001 0.00000 -0.00003 -0.00003 2.14105 A41 2.15468 0.00001 0.00000 0.00002 0.00002 2.15470 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11121 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09711 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07476 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 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-0.00406 D121 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031813 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-9.294351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898055 8.116569 6.743197 2 9 0 -1.890508 10.875003 2.935022 3 9 0 2.409982 9.411787 -0.036262 4 8 0 1.158219 8.359739 4.468326 5 7 0 1.097208 11.264579 4.974040 6 7 0 2.327884 11.019184 5.495053 7 7 0 2.365562 12.873223 4.174850 8 7 0 -0.470273 7.313661 6.521226 9 7 0 3.578836 4.001489 12.050809 10 6 0 3.040699 12.014374 4.983957 11 6 0 1.144854 12.361995 4.190968 12 6 0 -0.009369 10.357215 5.185928 13 6 0 0.018018 9.149806 4.213692 14 6 0 -1.283572 8.305448 4.405362 15 6 0 -1.282355 7.078889 3.493736 16 6 0 -1.427183 7.885725 5.838417 17 6 0 -2.151862 7.395036 8.104852 18 6 0 -0.857798 7.030963 7.814127 19 6 0 2.832460 4.511635 11.340225 20 6 0 0.086148 6.387572 8.728879 21 6 0 -0.214387 6.228542 10.091544 22 6 0 0.679118 5.614189 10.950459 23 6 0 1.908646 5.142768 10.460924 24 6 0 2.222149 5.298979 9.101777 25 6 0 1.318604 5.914177 8.251756 26 6 0 0.131801 9.638788 2.779271 27 6 0 1.231860 9.288567 1.994481 28 6 0 1.336172 9.767382 0.697460 29 6 0 0.381243 10.596551 0.128943 30 6 0 -0.717551 10.957103 0.901591 31 6 0 -0.819511 10.477883 2.197448 32 1 0 4.091437 12.125317 5.214807 33 1 0 0.273609 12.747224 3.678085 34 1 0 0.997449 7.912884 5.319280 35 1 0 -2.135770 8.941644 4.148296 36 1 0 -2.702058 7.266211 9.025771 37 1 0 -1.154145 6.598137 10.489389 38 1 0 0.437213 5.498723 12.001466 39 1 0 3.170954 4.935069 8.722116 40 1 0 1.558786 6.029348 7.200446 41 1 0 2.000566 8.645560 2.403781 42 1 0 0.498265 10.950983 -0.888475 43 1 0 -1.492673 11.608026 0.513773 44 1 0 -0.934502 10.925818 5.070607 45 1 0 0.047720 9.996074 6.215383 46 1 0 -0.409032 6.454959 3.698072 47 1 0 -2.181365 6.479206 3.652006 48 1 0 -1.252854 7.379004 2.443098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808982 0.000000 3 F 8.707118 5.428051 0.000000 4 O 4.656986 4.239376 4.792185 0.000000 5 N 5.385351 3.638106 5.500849 2.949163 0.000000 6 N 6.106839 4.936536 5.760722 3.081385 1.358763 7 N 7.545053 4.862530 5.451328 4.681383 2.198901 8 N 2.566721 5.249866 7.463153 2.821465 4.523332 9 N 9.330313 12.659246 13.294165 9.074568 10.439905 10 C 7.318237 5.460138 5.689803 4.143182 2.083134 11 C 6.393952 3.605825 5.307895 4.011877 1.348998 12 C 3.973674 2.978820 5.832526 2.422421 1.446623 13 C 3.996179 2.872939 4.883875 1.410355 2.492999 14 C 2.847402 3.022067 5.881696 2.443205 3.840308 15 C 3.774421 3.884906 5.615750 2.923491 5.037224 16 C 1.742234 4.192870 7.180846 2.964142 4.305386 17 C 1.712168 6.237437 9.547536 5.011148 5.944056 18 C 2.547171 6.296729 8.830363 4.126057 5.460004 19 C 8.183338 11.551897 12.394129 8.051955 9.441486 20 C 3.979677 7.590322 9.558963 4.815712 6.237488 21 C 4.688086 8.695677 10.935850 6.168194 7.298684 22 C 6.062930 9.926045 11.752688 7.055893 8.235247 23 C 6.765306 10.194670 11.343138 6.842753 8.260804 24 C 6.302238 9.275498 10.022685 5.654119 7.341123 25 C 4.990640 7.948324 9.061767 4.507864 6.278474 26 C 5.216309 2.375336 3.628893 2.354231 2.896933 27 C 6.401568 3.626373 2.350972 2.643493 3.577783 28 C 7.563385 4.079825 1.348282 4.028965 4.537383 29 C 7.787968 3.621114 2.355152 4.943406 4.943059 30 C 6.851831 2.348916 3.612345 4.794415 4.469087 31 C 5.528108 1.359689 4.068863 3.681689 3.464415 32 H 8.201160 6.522605 6.145263 4.831208 3.124779 33 H 6.395102 2.956478 5.430064 4.545001 2.134491 34 H 4.152587 4.774844 5.737925 0.974499 3.370905 35 H 2.827603 2.295662 6.196404 3.360267 4.065714 36 H 2.443699 7.125953 10.623412 6.071889 6.843821 37 H 4.402364 8.712191 11.463375 6.686065 7.567255 38 H 6.754741 10.794586 12.810573 8.090331 9.114022 39 H 7.132386 9.715538 9.865560 5.820154 7.642721 40 H 4.942570 7.319279 8.033391 3.613261 5.707678 41 H 6.565580 4.515871 2.590084 2.248019 3.779094 42 H 8.821072 4.509006 2.598086 5.987103 5.901369 43 H 7.278124 2.560867 4.511842 5.763427 5.169083 44 H 3.813788 2.340354 6.289513 3.365558 2.062021 45 H 3.533937 3.910245 6.708557 2.638751 2.061908 46 H 4.269539 4.723750 5.534882 2.584135 5.198971 47 H 3.570722 4.463372 6.579044 3.918623 5.949505 48 H 4.662782 3.587562 4.867833 3.297979 5.198669 6 7 8 9 10 6 N 0.000000 7 N 2.276360 0.000000 8 N 4.755378 6.667547 0.000000 9 N 9.684568 11.925202 7.611968 0.000000 10 C 1.326546 1.359444 6.065214 10.697491 0.000000 11 C 2.214349 1.323534 5.790028 11.730278 2.084202 12 C 2.448778 3.604563 3.355395 10.019833 3.477050 13 C 3.236038 4.401853 2.989075 10.030204 4.235051 14 C 4.646979 5.850973 2.474263 10.030949 5.726275 15 C 5.706577 6.880808 3.143293 10.311405 6.728192 16 C 4.902754 6.482863 1.307349 8.873631 6.143111 17 C 6.325633 8.115576 2.311328 7.741295 7.618461 18 C 5.606477 7.600420 1.379016 6.841850 6.931271 19 C 8.761782 11.021649 6.479363 1.149894 9.835476 20 C 6.077404 8.246125 2.457839 5.378428 7.376632 21 C 7.109228 9.263649 3.740338 4.815291 8.376089 22 C 7.854544 10.072068 4.881332 3.495703 9.063033 23 C 7.705057 9.974138 5.088541 2.572895 8.859891 24 C 6.763164 9.036833 4.238788 3.495836 7.919784 25 C 5.888901 8.132995 2.855410 4.816620 7.131375 26 C 3.755496 4.171199 4.446452 11.385192 4.354967 27 C 4.055899 4.346154 5.223881 11.601346 4.431579 28 C 5.056422 4.774739 6.572689 12.929563 5.131125 29 C 5.723912 5.048773 7.236279 13.994654 5.714375 30 C 5.511663 4.887875 6.701949 13.825505 5.648715 31 C 4.590567 4.448873 5.369295 12.584826 5.002665 32 H 2.100520 2.149306 6.757807 10.629688 1.081504 33 H 3.241534 2.153815 6.177412 12.550494 3.146292 34 H 3.383793 5.271282 1.989461 8.202198 4.594510 35 H 5.104325 5.976622 3.324907 10.932135 6.077485 36 H 7.200770 8.980578 3.354975 7.697980 8.477060 37 H 7.524200 9.572798 4.089740 5.619762 8.788749 38 H 8.739768 10.925095 5.843848 3.480508 9.923571 39 H 6.938383 9.183713 4.874438 3.481112 8.006707 40 H 5.329010 7.526205 2.495572 5.631948 6.552055 41 H 3.911163 4.598157 4.983207 10.822360 4.368992 42 H 6.640903 5.728792 8.310948 15.007014 6.486927 43 H 6.305279 5.467191 7.454956 14.720150 6.379586 44 H 3.291206 3.935123 3.920138 10.818492 4.122461 45 H 2.600919 4.220682 2.749036 9.080530 3.814167 46 H 5.617118 7.008553 2.951495 9.575532 6.667926 47 H 6.658946 7.863292 3.443338 10.481359 7.725421 48 H 5.948701 6.802819 4.153051 11.272132 6.810082 11 12 13 14 15 11 C 0.000000 12 C 2.518198 0.000000 13 C 3.404179 1.550429 0.000000 14 C 4.732737 2.538233 1.563271 0.000000 15 C 5.855654 3.902747 2.549118 1.528237 0.000000 16 C 5.419083 2.923047 2.515201 1.500146 2.483846 17 C 7.131445 4.678130 4.788394 3.907557 4.703018 18 C 6.749652 4.323333 4.268451 3.664051 4.341465 19 C 10.751188 8.951099 8.956627 8.912186 9.224417 20 C 7.576756 5.321625 5.293532 4.924142 5.455038 21 C 8.618792 6.415063 6.567871 6.147305 6.737559 22 C 9.562454 7.496674 7.636862 7.343931 7.848276 23 C 9.592339 7.661254 7.658898 7.540731 7.903971 24 C 8.669648 6.774902 6.601547 6.586748 6.848339 25 C 7.621978 5.559082 5.335426 5.223432 5.546196 26 C 3.230329 2.515564 1.519741 2.534807 3.010544 27 C 3.778635 3.587199 2.533292 3.620258 3.667658 28 C 4.355825 4.722788 3.805630 4.769575 4.680154 29 C 4.494434 5.077692 4.348584 5.129183 5.144253 30 C 4.032651 4.383712 3.844139 4.430357 4.698805 31 C 3.373831 3.098694 2.555481 3.132045 3.667117 32 H 3.128356 4.465828 5.142823 6.643592 7.570083 33 H 1.081905 2.840037 3.646041 4.762680 5.880904 34 H 4.592320 2.646927 1.926547 2.488455 3.037378 35 H 4.739527 2.757191 2.164812 1.094107 2.150959 36 H 8.008812 5.616874 5.839763 4.943712 5.714372 37 H 8.841808 6.600597 6.875271 6.320367 7.013324 38 H 10.421571 8.381881 8.611362 8.278865 8.822432 39 H 8.932839 7.212402 6.930432 7.059506 7.194712 40 H 7.023583 5.024722 4.586057 4.590438 4.786785 41 H 4.211671 3.835355 2.731399 3.861032 3.797372 42 H 5.311287 6.124429 5.432034 6.180494 6.112896 43 H 4.587677 5.059027 4.691955 5.108347 5.425634 44 H 2.675835 1.092007 2.189935 2.725939 4.172096 45 H 3.301446 1.092456 2.173435 2.811891 4.205524 46 H 6.127854 4.195361 2.776768 2.165500 1.092582 47 H 6.779485 4.702068 3.504980 2.169962 1.092194 48 H 5.799505 4.235460 2.808178 2.170190 1.093060 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226712 1.375381 0.000000 19 C 7.732977 6.604931 5.691958 0.000000 20 C 3.590181 2.532407 1.463474 4.228534 0.000000 21 C 4.722945 3.010227 2.498897 3.713522 1.404445 22 C 5.977403 4.391280 3.769077 2.450393 2.425934 23 C 6.326068 5.206872 4.268961 1.423001 2.805533 24 C 5.537002 4.951696 3.760836 2.450110 2.426230 25 C 4.153378 3.776064 2.485046 3.714502 1.403815 26 C 3.855131 6.213803 5.755851 10.337852 6.780141 27 C 4.879992 7.236827 6.582683 10.617153 7.421627 28 C 6.132390 8.524310 7.934005 11.963703 8.802804 29 C 6.573970 8.959991 8.562166 12.989515 9.579221 30 C 5.857405 8.162875 7.950937 12.771520 9.099065 31 C 4.510566 6.795331 6.590129 11.511880 7.759539 32 H 6.987001 8.349054 7.563321 9.852610 7.830246 33 H 5.585150 7.356976 7.145807 11.536075 8.123474 34 H 2.479735 4.236242 3.231716 7.154547 3.844791 35 H 2.115082 4.248128 4.326919 9.799599 5.695783 36 H 3.488312 1.080464 2.219171 6.601157 2.938408 37 H 4.833629 2.704904 2.726204 4.579349 2.163807 38 H 6.867090 5.048061 4.643127 2.673722 3.409271 39 H 6.177779 5.896171 4.631205 2.673644 3.409669 40 H 3.770579 4.056102 2.686953 4.589495 2.152462 41 H 4.911572 7.163008 6.328428 9.881367 6.983579 42 H 7.638995 10.027356 9.640578 14.016232 10.653077 43 H 6.497050 8.706796 8.639892 13.648355 9.860719 44 H 3.174025 4.811967 4.764733 9.728302 5.917800 45 H 2.602117 3.895337 3.488241 8.006113 4.397774 46 H 2.768538 4.831244 4.180320 8.525625 5.055567 47 H 2.706932 4.546147 4.402217 9.387144 5.560993 48 H 3.437347 5.732707 5.396773 10.201493 6.502839 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789343 2.428566 1.403556 0.000000 25 C 2.415306 2.789612 2.413223 1.384702 0.000000 26 C 8.075825 9.124980 9.076296 7.948432 6.725274 27 C 8.775979 9.696191 9.451262 8.210429 7.109678 28 C 10.157580 11.081729 10.818503 9.559504 8.480264 29 C 10.894388 11.917125 11.782467 10.581349 9.422492 30 C 10.347352 11.466349 11.492791 10.387457 9.143410 31 C 8.985534 10.125048 10.207415 9.151093 7.877410 32 H 8.780355 9.323970 9.002350 8.074754 7.449155 33 H 9.157719 10.194707 10.320271 9.417515 8.288607 34 H 5.203851 6.090609 5.911035 4.758117 3.563339 35 H 6.809907 8.078674 8.404644 7.536408 6.159273 36 H 2.898472 4.226813 5.275155 5.303169 4.311939 37 H 1.085370 2.131101 3.391106 3.874616 3.404305 38 H 2.145932 1.084650 2.159882 3.410879 3.874246 39 H 3.874137 3.411154 2.158707 1.084806 2.147346 40 H 3.397391 3.874116 3.396931 2.142090 1.084530 41 H 8.357613 9.164123 8.786100 7.490784 6.490326 42 H 11.973727 12.987472 12.827057 11.606983 10.468342 43 H 11.059230 12.229766 12.341570 11.285291 10.009974 44 H 6.913232 8.086398 8.401349 7.607634 6.349231 45 H 5.411803 6.482324 6.711351 5.926391 4.735381 46 H 6.400440 7.381604 7.268400 6.120411 4.900327 47 H 6.737913 7.886573 8.054540 7.105200 5.807473 48 H 7.803890 8.900690 8.904009 7.793597 6.519097 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408523 1.386509 0.000000 29 C 2.829094 2.431995 1.386587 0.000000 30 C 2.446434 2.789019 2.382202 1.390803 0.000000 31 C 1.395562 2.379872 2.720615 2.394703 1.385386 32 H 5.271942 5.157017 5.792906 6.478323 6.564672 33 H 3.238881 3.964224 4.346564 4.151311 3.449036 34 H 3.190569 3.605792 4.991504 5.875489 5.632448 35 H 2.738999 4.012506 4.964322 5.022874 4.076090 36 H 7.258004 8.306905 9.587696 9.987564 9.141293 37 H 8.387200 9.224689 10.589035 11.210868 10.541208 38 H 10.113471 10.730058 12.116523 12.920827 12.423149 39 H 8.165710 8.244641 9.545301 10.661964 10.608769 40 H 5.883122 6.150729 7.504084 8.500124 8.315050 41 H 2.149367 1.082541 2.147425 3.406385 3.871430 42 H 3.912610 3.407818 2.148997 1.083723 2.163928 43 H 3.413107 3.872398 3.379952 2.163963 1.083936 44 H 2.836136 4.103202 5.061852 5.124416 4.174774 45 H 3.455660 4.440582 5.670969 6.125076 5.453953 46 H 3.357598 3.691082 4.798078 5.524129 5.308936 47 H 4.011902 4.721229 5.649293 5.994286 5.455190 48 H 2.671499 3.165674 3.931241 4.286980 3.932631 31 32 33 34 35 31 C 0.000000 32 H 5.994656 0.000000 33 H 2.921833 4.162221 0.000000 34 H 4.430169 5.227644 5.156385 0.000000 35 H 2.810404 7.074695 4.528647 3.499516 0.000000 36 H 7.777198 9.180736 8.215463 5.276610 5.188209 37 H 9.160823 9.267527 9.286744 5.752213 6.831184 38 H 11.067527 10.164833 11.038397 7.126967 8.952443 39 H 9.445522 8.052836 9.739950 5.017051 8.070551 40 H 7.104629 6.893324 7.693411 2.720587 5.607748 41 H 3.369394 4.937845 4.629242 3.169099 4.498919 42 H 3.388699 7.179135 4.912272 6.929318 6.028652 43 H 2.136617 7.317758 3.798736 6.553448 4.553342 44 H 2.910140 5.169105 2.591558 3.587763 2.496127 45 H 4.138603 4.678298 3.749365 2.458591 3.186267 46 H 4.313268 7.396463 6.329218 2.594620 3.060708 47 H 4.467639 8.583062 6.731688 3.865242 2.512366 48 H 3.138659 7.666244 5.716036 3.690707 2.475699 36 37 38 39 40 36 H 0.000000 37 H 2.232607 0.000000 38 H 4.672665 2.455099 0.000000 39 H 6.326034 4.959389 4.306412 0.000000 40 H 4.797544 4.301240 4.958758 2.472248 0.000000 41 H 8.238205 8.917466 10.220676 7.420169 5.481581 42 H 11.050424 12.293637 13.995765 11.648946 9.527741 43 H 9.631618 11.168102 13.153522 11.560911 9.227386 44 H 5.671004 6.938318 8.909083 8.128798 5.893057 45 H 4.786617 5.590848 7.338707 6.453842 4.357589 46 H 5.856660 6.833570 8.401004 6.353533 4.039811 47 H 5.455991 6.915137 8.805213 7.532443 5.175184 48 H 6.741253 8.084695 9.887072 8.060333 5.688520 41 42 43 44 45 41 H 0.000000 42 H 4.290785 0.000000 43 H 4.954902 2.522269 0.000000 44 H 4.574513 6.128957 4.641304 0.000000 45 H 4.490636 7.181897 6.122055 1.771919 0.000000 46 H 3.504295 6.486435 6.153710 4.706225 4.368636 47 H 4.872341 6.913261 6.052074 4.831092 4.889589 48 H 3.491483 5.188915 4.654507 4.425500 4.771864 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398442 0.0703519 0.0647057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2749265621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000486 0.000188 -0.000268 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3496 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2313 856. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902325 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012854 -0.000008543 -0.000067623 2 9 -0.000002124 0.000001602 0.000000865 3 9 -0.000000703 -0.000001553 -0.000002923 4 8 -0.000046735 -0.000047792 0.000067945 5 7 -0.000147678 0.000233569 0.000210679 6 7 0.000036086 -0.000070204 -0.000122444 7 7 0.000007402 -0.000011470 -0.000018451 8 7 0.000001595 0.000035854 0.000029311 9 7 0.030597048 -0.020910978 0.029106135 10 6 0.000007308 -0.000017391 -0.000028207 11 6 0.000006577 -0.000020226 -0.000029063 12 6 0.000012153 -0.000071850 -0.000121742 13 6 0.000023911 -0.000014151 0.000000660 14 6 -0.000025101 -0.000002772 -0.000087043 15 6 -0.000028962 0.000012700 -0.000009741 16 6 -0.000038492 0.000038611 -0.000011941 17 6 0.000050079 -0.000026989 -0.000000512 18 6 -0.000075145 0.000026659 -0.000008886 19 6 -0.029760375 0.020345729 -0.028316980 20 6 0.000133896 -0.000081321 0.000115322 21 6 -0.000089563 0.000095050 -0.000229026 22 6 0.000597375 -0.000235803 -0.000199358 23 6 -0.001014252 0.000696636 -0.000983666 24 6 -0.000121209 -0.000089092 0.000662369 25 6 -0.000218234 0.000121384 -0.000069575 26 6 0.000104522 -0.000004643 0.000010105 27 6 -0.000031318 -0.000047791 -0.000020839 28 6 -0.000004595 0.000000707 0.000000408 29 6 0.000000048 0.000000840 -0.000000157 30 6 -0.000004307 -0.000000836 0.000000407 31 6 0.000024261 0.000034626 0.000012401 32 1 -0.000001181 0.000003934 0.000002872 33 1 -0.000007285 0.000015315 0.000023960 34 1 -0.000003566 0.000005928 0.000017870 35 1 0.000008912 0.000025634 0.000026356 36 1 0.000008577 0.000003745 0.000000381 37 1 -0.000021182 0.000010701 -0.000018435 38 1 0.000001377 -0.000004281 0.000024064 39 1 0.000022938 -0.000009739 -0.000005389 40 1 -0.000018708 0.000009814 -0.000015085 41 1 0.000002218 0.000005481 0.000002515 42 1 -0.000003395 -0.000001592 -0.000000913 43 1 -0.000000938 0.000001802 0.000001061 44 1 -0.000059476 -0.000089752 0.000040473 45 1 0.000092546 0.000046049 0.000011017 46 1 -0.000005677 -0.000006020 0.000008034 47 1 -0.000006127 0.000005245 -0.000004320 48 1 0.000010351 -0.000002824 -0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.030597048 RMS 0.005480975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122406 RMS 0.002924056 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314924 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00004 0.00000 -0.00004 -0.00004 3.29230 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56944 0.00000 0.00000 0.00000 0.00000 2.56944 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66518 -0.00000 0.00000 -0.00000 -0.00000 2.66518 R6 1.84154 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54924 0.00000 0.00000 0.00000 0.00000 2.54924 R9 2.73372 0.00000 0.00000 0.00000 0.00000 2.73372 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92989 0.00000 0.00000 0.00000 0.00000 2.92989 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87190 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R25 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85579 -0.00001 0.00000 -0.00001 -0.00001 1.85578 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12162 0.00001 0.00000 0.00001 0.00001 2.12162 A5 2.24247 -0.00001 0.00000 -0.00001 -0.00001 2.24246 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77570 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14687 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A14 2.21357 0.00000 0.00000 0.00000 0.00000 2.21357 A15 1.96395 0.00001 0.00000 0.00001 0.00001 1.96395 A16 1.88177 -0.00001 0.00000 -0.00001 -0.00001 1.88176 A17 1.88115 0.00001 0.00000 0.00001 0.00001 1.88116 A18 1.93290 0.00000 0.00000 0.00000 0.00000 1.93290 A19 1.90980 -0.00001 0.00000 -0.00001 -0.00001 1.90979 A20 1.89222 -0.00000 0.00000 -0.00000 -0.00000 1.89222 A21 1.91486 0.00000 0.00000 0.00000 0.00000 1.91487 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.90608 -0.00001 0.00000 -0.00001 -0.00001 1.90607 A25 1.92051 0.00001 0.00000 0.00001 0.00001 1.92051 A26 1.93034 0.00001 0.00000 0.00001 0.00001 1.93035 A27 1.93874 0.00001 0.00000 0.00001 0.00001 1.93875 A28 1.92618 -0.00001 0.00000 -0.00002 -0.00002 1.92617 A29 1.88141 0.00000 0.00000 0.00000 0.00000 1.88141 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90408 A32 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88836 -0.00000 0.00000 -0.00000 -0.00000 1.88836 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14105 0.00002 0.00000 0.00002 0.00002 2.14107 A41 2.15470 -0.00001 0.00000 -0.00001 -0.00001 2.15469 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08851 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07476 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09178 0.00003 0.00000 0.00004 0.00004 2.09182 A66 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 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-0.00001 -0.00001 -3.13344 D12 -3.05447 0.00007 0.00000 0.00007 0.00007 -3.05440 D13 0.10466 0.00007 0.00000 0.00007 0.00007 0.10473 D14 -1.42197 0.00010 0.00000 0.00011 0.00011 -1.42186 D15 2.72459 0.00010 0.00000 0.00011 0.00011 2.72470 D16 0.68528 0.00010 0.00000 0.00011 0.00011 0.68539 D17 1.61298 0.00002 0.00000 0.00002 0.00002 1.61300 D18 -0.52364 0.00002 0.00000 0.00002 0.00002 -0.52363 D19 -2.56295 0.00002 0.00000 0.00002 0.00002 -2.56293 D20 -0.00367 -0.00001 0.00000 -0.00001 -0.00001 -0.00368 D21 3.12870 -0.00001 0.00000 -0.00001 -0.00001 3.12869 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13382 0.00000 0.00000 0.00000 0.00000 -3.13382 D24 0.00651 0.00001 0.00000 0.00001 0.00001 0.00652 D25 3.12961 0.00001 0.00000 0.00001 0.00001 3.12962 D26 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00448 D27 3.13993 0.00001 0.00000 0.00001 0.00001 3.13994 D28 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D29 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D30 1.13150 0.00010 0.00000 0.00011 0.00011 1.13161 D31 -3.03780 0.00009 0.00000 0.00009 0.00009 -3.03771 D32 -0.91585 0.00010 0.00000 0.00010 0.00010 -0.91575 D33 -3.04416 0.00010 0.00000 0.00010 0.00010 -3.04405 D34 -0.93028 0.00009 0.00000 0.00009 0.00009 -0.93019 D35 1.19168 0.00009 0.00000 0.00010 0.00010 1.19177 D36 -0.95922 0.00009 0.00000 0.00010 0.00010 -0.95913 D37 1.15466 0.00008 0.00000 0.00008 0.00008 1.15474 D38 -3.00658 0.00009 0.00000 0.00009 0.00009 -3.00649 D39 -1.00634 -0.00001 0.00000 -0.00001 -0.00001 -1.00635 D40 1.13238 -0.00000 0.00000 -0.00000 -0.00000 1.13238 D41 -3.09151 -0.00001 0.00000 -0.00001 -0.00001 -3.09152 D42 -3.11302 -0.00000 0.00000 -0.00000 -0.00000 -3.11302 D43 -0.97430 0.00000 0.00000 0.00000 0.00000 -0.97430 D44 1.08499 -0.00000 0.00000 -0.00000 -0.00000 1.08499 D45 1.05418 -0.00001 0.00000 -0.00001 -0.00001 1.05417 D46 -3.09029 -0.00001 0.00000 -0.00001 -0.00001 -3.09029 D47 -1.03100 -0.00001 0.00000 -0.00001 -0.00001 -1.03101 D48 -0.00758 0.00003 0.00000 0.00004 0.00004 -0.00754 D49 -3.11663 0.00003 0.00000 0.00003 0.00003 -3.11660 D50 2.07044 0.00004 0.00000 0.00004 0.00004 2.07049 D51 -1.03861 0.00004 0.00000 0.00004 0.00004 -1.03857 D52 -2.10532 0.00004 0.00000 0.00004 0.00004 -2.10528 D53 1.06881 0.00004 0.00000 0.00004 0.00004 1.06885 D54 1.01840 0.00000 0.00000 0.00000 0.00000 1.01841 D55 3.11485 0.00000 0.00000 0.00000 0.00000 3.11485 D56 -1.07462 0.00000 0.00000 0.00000 0.00000 -1.07461 D57 -1.12191 0.00001 0.00000 0.00001 0.00001 -1.12190 D58 0.97453 0.00001 0.00000 0.00001 0.00001 0.97454 D59 3.06825 0.00001 0.00000 0.00001 0.00001 3.06826 D60 3.08997 0.00001 0.00000 0.00001 0.00001 3.08998 D61 -1.09677 0.00000 0.00000 0.00001 0.00001 -1.09676 D62 0.99695 0.00001 0.00000 0.00001 0.00001 0.99696 D63 2.26881 0.00003 0.00000 0.00003 0.00003 2.26884 D64 -0.87586 0.00002 0.00000 0.00003 0.00003 -0.87583 D65 -1.86670 0.00003 0.00000 0.00004 0.00004 -1.86666 D66 1.27182 0.00003 0.00000 0.00003 0.00003 1.27185 D67 0.21400 0.00004 0.00000 0.00004 0.00004 0.21403 D68 -2.93067 0.00003 0.00000 0.00003 0.00003 -2.93064 D69 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00833 D70 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D71 3.11522 0.00000 0.00000 0.00000 0.00000 3.11523 D72 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01738 D73 3.00796 0.00000 0.00000 0.00000 0.00000 3.00797 D74 -0.13443 0.00000 0.00000 0.00000 0.00000 -0.13443 D75 -0.14307 0.00000 0.00000 0.00000 0.00000 -0.14306 D76 2.99773 0.00000 0.00000 0.00000 0.00000 2.99773 D77 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D78 -0.01604 0.00000 0.00000 0.00000 0.00000 -0.01604 D79 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D80 3.12634 0.00000 0.00000 0.00000 0.00000 3.12634 D81 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D82 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D83 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D84 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D85 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D87 -3.12800 -0.00000 0.00000 -0.00000 -0.00000 -3.12800 D88 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D92 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D95 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00158 D96 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11614 -0.00000 0.00000 -0.00000 -0.00000 -3.11614 D102 0.02306 -0.00000 0.00000 -0.00001 -0.00001 0.02305 D103 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00537 D104 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13382 D105 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D106 3.11612 0.00000 0.00000 0.00000 0.00000 3.11612 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D108 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D109 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00253 0.00000 0.00000 0.00000 0.00000 0.00254 D112 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D120 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D121 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031574 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.569074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898640 8.117049 6.742555 2 9 0 -1.890464 10.875509 2.934437 3 9 0 2.410150 9.411733 -0.036397 4 8 0 1.157826 8.359907 4.468078 5 7 0 1.096929 11.264834 4.973709 6 7 0 2.327617 11.019361 5.494657 7 7 0 2.365335 12.873430 4.174496 8 7 0 -0.470894 7.314017 6.520818 9 7 0 3.595544 3.989499 12.067427 10 6 0 3.040461 12.014526 4.983553 11 6 0 1.144601 12.362262 4.190655 12 6 0 -0.009671 10.357485 5.185553 13 6 0 0.017725 9.150075 4.213318 14 6 0 -1.283952 8.305832 4.404856 15 6 0 -1.282758 7.079272 3.493232 16 6 0 -1.427726 7.886136 5.837905 17 6 0 -2.152566 7.395462 8.104294 18 6 0 -0.858505 7.031322 7.813700 19 6 0 2.832019 4.511435 11.340503 20 6 0 0.085401 6.387857 8.728554 21 6 0 -0.215121 6.228795 10.091115 22 6 0 0.678475 5.614323 10.950069 23 6 0 1.907797 5.142936 10.460733 24 6 0 2.221278 5.299143 9.101860 25 6 0 1.317799 5.914425 8.251621 26 6 0 0.131709 9.639039 2.778906 27 6 0 1.231803 9.288676 1.994228 28 6 0 1.336308 9.767468 0.697214 29 6 0 0.381541 10.596752 0.128594 30 6 0 -0.717287 10.957447 0.901127 31 6 0 -0.819440 10.478248 2.196978 32 1 0 4.091214 12.125412 5.214363 33 1 0 0.273354 12.747543 3.677815 34 1 0 0.996914 7.913076 5.319026 35 1 0 -2.136071 8.942101 4.147707 36 1 0 -2.702841 7.266667 9.025165 37 1 0 -1.154886 6.598406 10.488957 38 1 0 0.436533 5.498837 12.001079 39 1 0 3.170111 4.935185 8.722275 40 1 0 1.558098 6.029572 7.200328 41 1 0 2.000389 8.645578 2.403612 42 1 0 0.498712 10.951161 -0.888816 43 1 0 -1.492287 11.608465 0.513225 44 1 0 -0.934786 10.926110 5.070201 45 1 0 0.047367 9.996330 6.215006 46 1 0 -0.409512 6.455261 3.697657 47 1 0 -2.181839 6.479673 3.651417 48 1 0 -1.253125 7.379376 2.442593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809084 0.000000 3 F 8.707103 5.428054 0.000000 4 O 4.656946 4.239385 4.792176 0.000000 5 N 5.385345 3.637956 5.500881 2.949232 0.000000 6 N 6.106917 4.936358 5.760541 3.081391 1.358763 7 N 7.545033 4.862228 5.451327 4.681470 2.198903 8 N 2.566706 5.249908 7.463102 2.821410 4.523336 9 N 9.357636 12.685619 13.315718 9.099068 10.463958 10 C 7.318289 5.459878 5.689615 4.143220 2.083136 11 C 6.393890 3.605570 5.308031 4.011980 1.348998 12 C 3.973658 2.978801 5.832558 2.422424 1.446625 13 C 3.996170 2.872951 4.883875 1.410354 2.493007 14 C 2.847401 3.022124 5.881678 2.443195 3.840297 15 C 3.774408 3.884968 5.615712 2.923491 5.037226 16 C 1.742212 4.192923 7.180819 2.964112 4.305382 17 C 1.712205 6.237535 9.547490 5.011079 5.944057 18 C 2.547215 6.296818 8.830316 4.126005 5.460027 19 C 8.184255 11.552716 12.394545 8.052570 9.442193 20 C 3.979798 7.590445 9.558904 4.815675 6.237544 21 C 4.688243 8.695790 10.935704 6.168076 7.298699 22 C 6.063214 9.926222 11.752508 7.055793 8.235305 23 C 6.765503 10.194818 11.343047 6.842753 8.260906 24 C 6.302418 9.275742 10.022814 5.654303 7.341339 25 C 4.990710 7.948443 9.061767 4.507900 6.278563 26 C 5.216319 2.375338 3.628896 2.354230 2.896899 27 C 6.401553 3.626373 2.350974 2.643486 3.577806 28 C 7.563387 4.079826 1.348283 4.028958 4.537380 29 C 7.788004 3.621115 2.355152 4.943402 4.943001 30 C 6.851894 2.348916 3.612346 4.794414 4.468981 31 C 5.528166 1.359690 4.068865 3.681691 3.464307 32 H 8.201245 6.522330 6.144958 4.831225 3.124780 33 H 6.394971 2.956219 5.430367 4.545124 2.134489 34 H 4.152515 4.774853 5.737923 0.974506 3.370983 35 H 2.827625 2.295738 6.196402 3.360260 4.065668 36 H 2.443726 7.126056 10.623365 6.071818 6.843822 37 H 4.402554 8.712374 11.463305 6.685993 7.567310 38 H 6.755034 10.794791 12.810415 8.090246 9.114097 39 H 7.132551 9.715758 9.865666 5.820327 7.642924 40 H 4.942634 7.319393 8.033380 3.613290 5.707756 41 H 6.565536 4.515873 2.590085 2.248008 3.779172 42 H 8.821112 4.509007 2.598086 5.987098 5.901309 43 H 7.278212 2.560866 4.511843 5.763427 5.168950 44 H 3.813702 2.340378 6.289616 3.365557 2.062016 45 H 3.533973 3.910279 6.708542 2.638704 2.061917 46 H 4.269509 4.723803 5.534833 2.584138 5.199006 47 H 3.570706 4.463445 6.579005 3.918620 5.949499 48 H 4.662784 3.587626 4.867797 3.297987 5.198662 6 7 8 9 10 6 N 0.000000 7 N 2.276361 0.000000 8 N 4.755444 6.667570 0.000000 9 N 9.707106 11.947218 7.638928 0.000000 10 C 1.326547 1.359443 6.065277 10.718696 0.000000 11 C 2.214347 1.323535 5.790014 11.753886 2.084201 12 C 2.448783 3.604562 3.355347 10.045348 3.477053 13 C 3.235994 4.401835 2.989049 10.055812 4.235006 14 C 4.646970 5.850924 2.474278 10.057594 5.726243 15 C 5.706558 6.880768 3.143326 10.337376 6.728151 16 C 4.902807 6.482849 1.307370 8.900785 6.143144 17 C 6.325732 8.115594 2.311287 7.768384 7.618550 18 C 5.606584 7.600472 1.379023 6.869166 6.931377 19 C 8.762502 11.022360 6.480206 1.176353 9.836190 20 C 6.077537 8.246223 2.457913 5.405673 7.376776 21 C 7.109323 9.263709 3.740341 4.841635 8.376198 22 C 7.854656 10.072165 4.881422 3.521056 9.063161 23 C 7.705228 9.974300 5.088683 2.600072 8.860089 24 C 6.763440 9.037118 4.239020 3.521131 7.920094 25 C 5.889053 8.133143 2.855514 4.842917 7.131554 26 C 3.755344 4.171096 4.446432 11.410175 4.354797 27 C 4.055746 4.346139 5.223837 11.624882 4.431430 28 C 5.056222 4.774661 6.572652 12.952638 5.130898 29 C 5.723674 5.048567 7.236265 14.018607 5.714068 30 C 5.511424 4.887586 6.701956 13.850598 5.648389 31 C 4.590366 4.448625 5.369305 12.610381 5.002399 32 H 2.100521 2.149305 6.757898 10.649097 1.081504 33 H 3.241531 2.153816 6.177360 12.574811 3.146291 34 H 3.383877 5.271398 1.989381 8.227287 4.594619 35 H 5.104292 5.976514 3.324926 10.959090 6.077411 36 H 7.200883 8.980601 3.354935 7.724302 8.477165 37 H 7.524341 9.572894 4.089752 5.644869 8.788900 38 H 8.739903 10.925214 5.843934 3.501694 9.923725 39 H 6.938625 9.183991 4.874646 3.502193 8.006992 40 H 5.329115 7.526333 2.495665 5.657008 6.552188 41 H 3.911071 4.598255 4.983139 10.844948 4.368943 42 H 6.640652 5.728571 8.310934 15.030613 6.486598 43 H 6.305028 5.466836 7.454978 14.745652 6.379227 44 H 3.291220 3.935116 3.920038 10.844429 4.122469 45 H 2.600969 4.220706 2.748985 9.106175 3.814211 46 H 5.617124 7.008569 2.951519 9.600704 6.667929 47 H 6.658941 7.863239 3.443388 10.507537 7.725388 48 H 5.948638 6.802747 4.153080 11.297712 6.809991 11 12 13 14 15 11 C 0.000000 12 C 2.518193 0.000000 13 C 3.404190 1.550429 0.000000 14 C 4.732692 2.538220 1.563265 0.000000 15 C 5.855634 3.902740 2.549118 1.528237 0.000000 16 C 5.419041 2.923013 2.515184 1.500148 2.483855 17 C 7.131408 4.678101 4.788374 3.907569 4.703023 18 C 6.749653 4.323313 4.268447 3.664095 4.341512 19 C 10.751893 8.951810 8.957343 8.913016 9.225228 20 C 7.576803 5.321639 5.293560 4.924237 5.455135 21 C 8.618799 6.415047 6.567845 6.147358 6.737597 22 C 9.562512 7.496717 7.636881 7.344055 7.848371 23 C 9.592446 7.661313 7.658964 7.540876 7.904119 24 C 8.669880 6.775058 6.601755 6.587007 6.848637 25 C 7.622076 5.559112 5.335495 5.223555 5.546352 26 C 3.230315 2.515572 1.519742 2.534808 3.010545 27 C 3.778733 3.587223 2.533289 3.620240 3.667628 28 C 4.355897 4.722813 3.805630 4.769565 4.680130 29 C 4.494400 5.077710 4.348587 5.129192 5.144254 30 C 4.032509 4.383718 3.844144 4.430383 4.698831 31 C 3.373679 3.098692 2.555488 3.132075 3.667149 32 H 3.128355 4.465832 5.142765 6.643561 7.570033 33 H 1.081904 2.840027 3.646078 4.762624 5.880889 34 H 4.592416 2.646915 1.926542 2.488435 3.037376 35 H 4.739426 2.757175 2.164809 1.094108 2.150957 36 H 8.008770 5.616845 5.839742 4.943720 5.714371 37 H 8.841849 6.600627 6.875295 6.320462 7.013397 38 H 10.421645 8.381942 8.611397 8.279003 8.822539 39 H 8.933070 7.212541 6.930623 7.059748 7.195001 40 H 7.023680 5.024744 4.586122 4.590563 4.786950 41 H 4.211844 3.835383 2.731393 3.860997 3.797320 42 H 5.311252 6.124448 5.432037 6.180503 6.112897 43 H 4.587470 5.059027 4.691962 5.108384 5.425674 44 H 2.675814 1.092007 2.189938 2.725887 4.172059 45 H 3.301448 1.092456 2.173427 2.811910 4.205534 46 H 6.127884 4.195361 2.776771 2.165499 1.092583 47 H 6.779442 4.702054 3.504977 2.169960 1.092195 48 H 5.799479 4.235462 2.808185 2.170195 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226765 1.375367 0.000000 19 C 7.733862 6.605812 5.692815 0.000000 20 C 3.590298 2.532482 1.463545 4.229321 0.000000 21 C 4.723027 3.010359 2.498922 3.714211 1.404346 22 C 5.977578 4.391547 3.769218 2.450827 2.425948 23 C 6.326246 5.207036 4.269100 1.423719 2.805602 24 C 5.537253 4.951788 3.760966 2.450513 2.426238 25 C 4.153501 3.776057 2.485062 3.715164 1.403713 26 C 3.855124 6.213799 5.755854 10.338518 6.780165 27 C 4.879966 7.236789 6.582651 10.617701 7.421599 28 C 6.132373 8.524288 7.933982 11.964223 8.802781 29 C 6.573973 8.960008 8.562176 12.990106 9.579239 30 C 5.857427 8.162927 7.950979 12.772205 9.099125 31 C 4.510589 6.795379 6.590174 11.512605 7.759608 32 H 6.987057 8.349187 7.563467 9.853315 7.830429 33 H 5.585064 7.356872 7.145756 11.536769 8.123478 34 H 2.479685 4.236138 3.231635 7.155205 3.844740 35 H 2.115086 4.248170 4.326980 9.800462 5.695899 36 H 3.488308 1.080461 2.219147 6.602028 2.938465 37 H 4.833733 2.705048 2.726217 4.579956 2.163715 38 H 6.867268 5.048322 4.643251 2.673889 3.409263 39 H 6.178010 5.896249 4.631312 2.673759 3.409653 40 H 3.770699 4.056086 2.686950 4.590061 2.152366 41 H 4.911526 7.162932 6.328361 9.881840 6.983507 42 H 7.639000 10.027377 9.640589 14.016798 10.653092 43 H 6.497085 8.706876 8.639957 13.649081 9.860805 44 H 3.173925 4.811879 4.764659 9.729006 5.917775 45 H 2.602119 3.895334 3.488223 8.006815 4.397777 46 H 2.768542 4.831217 4.180341 8.526376 5.055631 47 H 2.706946 4.546167 4.402287 9.388012 5.561126 48 H 3.437359 5.732723 5.396819 10.202269 6.502928 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404595 0.000000 24 C 2.789072 2.428057 1.403285 0.000000 25 C 2.415039 2.789341 2.413187 1.384830 0.000000 26 C 8.075794 9.124977 9.076337 7.948632 6.725337 27 C 8.775878 9.696088 9.451234 8.210595 7.109706 28 C 10.157485 11.081624 10.818466 9.559664 8.480291 29 C 10.894351 11.917093 11.782473 10.581531 9.422544 30 C 10.347376 11.466401 11.492853 10.387665 9.143489 31 C 8.985569 10.125123 10.207498 9.151311 7.877498 32 H 8.780509 9.324130 9.002593 8.075101 7.449371 33 H 9.157680 10.194735 10.320340 9.417714 8.288670 34 H 5.203716 6.090510 5.911052 4.758314 3.563381 35 H 6.810006 8.078856 8.404810 7.536662 6.159396 36 H 2.898651 4.227150 5.275327 5.303206 4.311900 37 H 1.085380 2.131257 3.391049 3.874353 3.404068 38 H 2.146032 1.084664 2.159618 3.410377 3.873988 39 H 3.873880 3.410651 2.158433 1.084819 2.147437 40 H 3.397152 3.873851 3.396859 2.142232 1.084536 41 H 8.357453 9.163945 8.786027 7.490924 6.490325 42 H 11.973687 12.987430 12.827052 11.607159 10.468390 43 H 11.059294 12.229867 12.341659 11.285511 10.010067 44 H 6.913195 8.086442 8.401382 7.607744 6.349217 45 H 5.411787 6.482369 6.711396 5.926499 4.735372 46 H 6.400420 7.381624 7.268515 6.120709 4.900479 47 H 6.737998 7.886732 8.054735 7.105520 5.807654 48 H 7.803921 8.900767 8.904137 7.793888 6.519244 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.408525 1.386509 0.000000 29 C 2.829096 2.431995 1.386586 0.000000 30 C 2.446436 2.789018 2.382201 1.390803 0.000000 31 C 1.395563 2.379871 2.720615 2.394705 1.385386 32 H 5.271735 5.156799 5.792585 6.477926 6.564285 33 H 3.238966 3.964448 4.346803 4.151455 3.449030 34 H 3.190570 3.605791 4.991503 5.875490 5.632452 35 H 2.739008 4.012501 4.964327 5.022899 4.076131 36 H 7.258001 8.306866 9.587675 9.987586 9.141350 37 H 8.387232 9.224655 10.589015 11.210910 10.541310 38 H 10.113489 10.729977 12.116442 12.920823 12.423231 39 H 8.165891 8.244789 9.545439 10.662121 10.608952 40 H 5.883180 6.150749 7.504102 8.500168 8.315123 41 H 2.149366 1.082541 2.147426 3.406385 3.871429 42 H 3.912613 3.407818 2.148997 1.083723 2.163929 43 H 3.413109 3.872397 3.379951 2.163963 1.083936 44 H 2.836194 4.103280 5.061949 5.124517 4.174861 45 H 3.455656 4.440567 5.670959 6.125080 5.453967 46 H 3.357597 3.691046 4.798047 5.524122 5.308953 47 H 4.011904 4.721200 5.649272 5.994293 5.455224 48 H 2.671506 3.165647 3.931220 4.286984 3.932662 31 32 33 34 35 31 C 0.000000 32 H 5.994354 0.000000 33 H 2.921776 4.162221 0.000000 34 H 4.430173 5.227755 5.156470 0.000000 35 H 2.810446 7.074624 4.528522 3.499497 0.000000 36 H 7.777249 9.180894 8.215346 5.276505 5.188248 37 H 9.160929 9.267724 9.286733 5.752111 6.831331 38 H 11.067629 10.165024 11.038437 7.126880 8.952643 39 H 9.445717 8.053151 9.740160 5.017243 8.070789 40 H 7.104711 6.893476 7.693491 2.720628 5.607871 41 H 3.369393 4.937723 4.629509 3.169094 4.498900 42 H 3.388701 7.178699 4.912422 6.929319 6.028678 43 H 2.136618 7.317337 3.798634 6.553453 4.553395 44 H 2.910206 5.169118 2.591517 3.587722 2.496072 45 H 4.138617 4.678352 3.749344 2.458530 3.186303 46 H 4.313293 7.396455 6.329258 2.594628 3.060707 47 H 4.467676 8.583028 6.731632 3.865234 2.512360 48 H 3.138696 7.666128 5.716041 3.690715 2.475705 36 37 38 39 40 36 H 0.000000 37 H 2.232806 0.000000 38 H 4.673003 2.455235 0.000000 39 H 6.326067 4.959140 4.305892 0.000000 40 H 4.797503 4.301039 4.958508 2.472366 0.000000 41 H 8.238127 8.917369 10.220518 7.420294 5.481568 42 H 11.050451 12.293680 13.995753 11.649095 9.527780 43 H 9.631707 11.168248 13.153657 11.561104 9.227472 44 H 5.670916 6.938327 8.909146 8.128899 5.893046 45 H 4.786617 5.590881 7.338769 6.453923 4.357561 46 H 5.856628 6.833581 8.401033 6.353827 4.039976 47 H 5.456003 6.915250 8.805383 7.532756 5.175373 48 H 6.741264 8.084772 9.887165 8.060614 5.688672 41 42 43 44 45 41 H 0.000000 42 H 4.290784 0.000000 43 H 4.954902 2.522270 0.000000 44 H 4.574579 6.129064 4.641384 0.000000 45 H 4.490607 7.181901 6.122077 1.771918 0.000000 46 H 3.504235 6.486426 6.153740 4.706196 4.368633 47 H 4.872289 6.913268 6.052127 4.831034 4.889604 48 H 3.491438 5.188917 4.654551 4.425493 4.771879 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396913 0.0703011 0.0646534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3967659091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000267 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2416 614. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28976952 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011665 -0.000040255 0.000010027 2 9 -0.000001397 -0.000000580 0.000002359 3 9 -0.000003391 -0.000000867 -0.000000700 4 8 -0.000054269 -0.000054152 0.000078854 5 7 -0.000147984 0.000230371 0.000209580 6 7 0.000038105 -0.000071100 -0.000121224 7 7 0.000003292 -0.000013085 -0.000018350 8 7 0.000013261 0.000028880 0.000005063 9 7 -0.010067064 0.006884178 -0.009581841 10 6 0.000006458 -0.000019286 -0.000026562 11 6 0.000006896 -0.000016948 -0.000030920 12 6 0.000014719 -0.000067716 -0.000121505 13 6 0.000033528 -0.000007381 0.000001031 14 6 -0.000027257 0.000002850 -0.000091024 15 6 -0.000030857 0.000003400 -0.000005461 16 6 0.000029565 0.000003853 0.000011843 17 6 -0.000017342 0.000002142 -0.000001083 18 6 0.000026354 -0.000009923 0.000003150 19 6 0.009799576 -0.006695399 0.009319869 20 6 -0.000041530 0.000028986 -0.000037168 21 6 0.000030761 -0.000033827 0.000074910 22 6 -0.000193019 0.000079330 0.000065981 23 6 0.000335926 -0.000230883 0.000322699 24 6 0.000042733 0.000030938 -0.000218510 25 6 0.000075636 -0.000033453 0.000024071 26 6 0.000101009 -0.000005389 0.000006468 27 6 -0.000030229 -0.000049031 -0.000018968 28 6 -0.000001670 -0.000000251 -0.000000709 29 6 -0.000001440 0.000001292 0.000000773 30 6 -0.000003108 -0.000001312 0.000000093 31 6 0.000023370 0.000035057 0.000012521 32 1 -0.000001471 0.000003650 0.000002948 33 1 -0.000007502 0.000015576 0.000023960 34 1 0.000008614 0.000013823 0.000003359 35 1 0.000008757 0.000025189 0.000028237 36 1 0.000001646 0.000006604 0.000004243 37 1 0.000007265 -0.000008877 0.000006216 38 1 0.000003504 0.000002430 -0.000007604 39 1 -0.000006559 0.000001902 -0.000000109 40 1 0.000006402 -0.000005770 0.000004108 41 1 0.000002285 0.000005713 0.000001362 42 1 -0.000003482 -0.000001590 -0.000000673 43 1 -0.000000853 0.000001606 0.000001350 44 1 -0.000059390 -0.000089485 0.000040406 45 1 0.000093842 0.000048761 0.000012224 46 1 -0.000006290 -0.000005266 0.000007800 47 1 -0.000005187 0.000004786 -0.000005712 48 1 0.000009451 0.000000509 0.000002625 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067064 RMS 0.001804493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510604 RMS 0.000962710 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315952 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00001 0.00000 0.00004 0.00004 3.29235 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56944 0.00000 0.00000 0.00000 0.00000 2.56944 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66518 0.00000 0.00000 0.00000 0.00000 2.66519 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54924 0.00000 0.00000 0.00000 0.00000 2.54924 R9 2.73372 -0.00000 0.00000 -0.00001 -0.00001 2.73372 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50112 -0.00000 0.00000 -0.00001 -0.00001 2.50111 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92989 0.00000 0.00000 0.00001 0.00001 2.92990 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87190 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R25 2.06756 0.00000 0.00000 0.00000 0.00000 2.06757 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R44 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63723 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85578 0.00000 0.00000 0.00001 0.00001 1.85579 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12162 0.00000 0.00000 0.00001 0.00001 2.12163 A5 2.24246 -0.00001 0.00000 -0.00003 -0.00003 2.24243 A6 1.77570 -0.00000 0.00000 -0.00000 -0.00000 1.77569 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14687 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13696 -0.00000 0.00000 -0.00001 -0.00001 2.13695 A14 2.21357 0.00000 0.00000 0.00001 0.00001 2.21358 A15 1.96395 0.00000 0.00000 0.00001 0.00001 1.96396 A16 1.88176 -0.00001 0.00000 -0.00002 -0.00002 1.88174 A17 1.88116 0.00001 0.00000 0.00003 0.00003 1.88119 A18 1.93290 0.00000 0.00000 0.00001 0.00001 1.93291 A19 1.90979 -0.00001 0.00000 -0.00002 -0.00002 1.90977 A20 1.89222 -0.00000 0.00000 -0.00001 -0.00001 1.89221 A21 1.91487 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92667 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.90607 -0.00000 0.00000 -0.00001 -0.00001 1.90605 A25 1.92051 0.00001 0.00000 0.00003 0.00003 1.92054 A26 1.93035 -0.00001 0.00000 -0.00002 -0.00002 1.93033 A27 1.93875 0.00000 0.00000 0.00001 0.00001 1.93875 A28 1.92617 0.00001 0.00000 0.00002 0.00002 1.92619 A29 1.88141 -0.00000 0.00000 -0.00001 -0.00001 1.88140 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90408 0.00000 0.00000 0.00001 0.00001 1.90409 A32 1.88870 -0.00000 0.00000 -0.00001 -0.00001 1.88868 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89367 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14107 -0.00001 0.00000 -0.00003 -0.00003 2.14104 A41 2.15469 0.00001 0.00000 0.00002 0.00002 2.15471 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09712 0.00001 0.00000 0.00002 0.00002 2.09713 A53 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07476 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 0.00000 -0.00002 -0.00002 2.09754 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08067 0.00001 0.00000 0.00002 0.00002 2.08069 A65 2.09182 -0.00001 0.00000 -0.00004 -0.00004 2.09178 A66 2.10471 0.00000 0.00000 0.00001 0.00001 2.10471 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 A69 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00000 0.00001 0.00001 3.14158 D30 1.13161 0.00010 0.00000 0.00031 0.00031 1.13192 D31 -3.03771 0.00010 0.00000 0.00031 0.00031 -3.03740 D32 -0.91575 0.00009 0.00000 0.00029 0.00029 -0.91545 D33 -3.04405 0.00009 0.00000 0.00029 0.00029 -3.04376 D34 -0.93019 0.00009 0.00000 0.00030 0.00030 -0.92989 D35 1.19177 0.00009 0.00000 0.00028 0.00028 1.19206 D36 -0.95913 0.00009 0.00000 0.00028 0.00028 -0.95885 D37 1.15474 0.00009 0.00000 0.00028 0.00028 1.15502 D38 -3.00649 0.00008 0.00000 0.00027 0.00027 -3.00622 D39 -1.00635 -0.00000 0.00000 -0.00001 -0.00001 -1.00636 D40 1.13238 -0.00000 0.00000 -0.00000 -0.00000 1.13237 D41 -3.09152 -0.00001 0.00000 -0.00002 -0.00002 -3.09154 D42 -3.11302 -0.00000 0.00000 -0.00001 -0.00001 -3.11303 D43 -0.97430 0.00000 0.00000 0.00000 0.00000 -0.97430 D44 1.08499 -0.00000 0.00000 -0.00001 -0.00001 1.08498 D45 1.05417 -0.00001 0.00000 -0.00002 -0.00002 1.05414 D46 -3.09029 -0.00000 0.00000 -0.00001 -0.00001 -3.09031 D47 -1.03101 -0.00001 0.00000 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0.00000 0.00009 0.00009 1.27194 D67 0.21403 0.00004 0.00000 0.00011 0.00011 0.21415 D68 -2.93064 0.00003 0.00000 0.00009 0.00009 -2.93055 D69 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00833 D70 -3.14094 -0.00000 0.00000 -0.00001 -0.00001 -3.14094 D71 3.11523 0.00000 0.00000 0.00001 0.00001 3.11524 D72 -0.01738 0.00000 0.00000 0.00001 0.00001 -0.01738 D73 3.00797 0.00001 0.00000 0.00002 0.00002 3.00799 D74 -0.13443 0.00001 0.00000 0.00002 0.00002 -0.13441 D75 -0.14306 0.00001 0.00000 0.00002 0.00002 -0.14304 D76 2.99773 0.00001 0.00000 0.00002 0.00002 2.99776 D77 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D78 -0.01604 0.00000 0.00000 0.00001 0.00001 -0.01603 D79 -0.00436 0.00000 0.00000 0.00001 0.00001 -0.00435 D80 3.12634 0.00000 0.00000 0.00001 0.00001 3.12635 D81 -3.13789 -0.00000 0.00000 -0.00001 -0.00001 -3.13789 D82 -0.00262 -0.00000 0.00000 -0.00001 -0.00001 -0.00262 D83 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D84 3.13820 -0.00000 0.00000 -0.00001 -0.00001 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D103 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00537 D104 3.13382 -0.00000 0.00000 -0.00001 -0.00001 3.13382 D105 -0.00125 0.00000 0.00000 0.00001 0.00001 -0.00124 D106 3.11612 0.00000 0.00000 0.00000 0.00000 3.11613 D107 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D108 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D109 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00254 0.00000 0.00000 0.00001 0.00001 0.00255 D112 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D119 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D120 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D121 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13873 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031815 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.261240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898079 8.116432 6.743172 2 9 0 -1.890082 10.875394 2.935287 3 9 0 2.409973 9.411416 -0.036250 4 8 0 1.158305 8.359634 4.468421 5 7 0 1.097125 11.264752 4.973966 6 7 0 2.328142 11.019350 5.494172 7 7 0 2.364890 12.873581 4.174208 8 7 0 -0.470247 7.313647 6.521298 9 7 0 3.578709 4.001417 12.050963 10 6 0 3.040577 12.014661 4.982782 11 6 0 1.144230 12.362267 4.190995 12 6 0 -0.009193 10.357138 5.186118 13 6 0 0.018154 9.149780 4.213808 14 6 0 -1.283489 8.305493 4.405431 15 6 0 -1.282369 7.078983 3.493741 16 6 0 -1.427141 7.885709 5.838466 17 6 0 -2.151934 7.394854 8.104829 18 6 0 -0.857835 7.030858 7.814160 19 6 0 2.832347 4.511553 11.340356 20 6 0 0.086087 6.387465 8.728935 21 6 0 -0.214534 6.228321 10.091568 22 6 0 0.678953 5.613977 10.950507 23 6 0 1.908549 5.142674 10.461029 24 6 0 2.222137 5.298992 9.101913 25 6 0 1.318609 5.914183 8.251869 26 6 0 0.131973 9.638786 2.779399 27 6 0 1.231924 9.288369 1.994546 28 6 0 1.336269 9.767202 0.697534 29 6 0 0.381478 10.596579 0.129087 30 6 0 -0.717207 10.957327 0.901799 31 6 0 -0.819198 10.478085 2.197645 32 1 0 4.091445 12.125650 5.213016 33 1 0 0.272648 12.747491 3.678682 34 1 0 0.997510 7.912783 5.319371 35 1 0 -2.135642 8.941773 4.148404 36 1 0 -2.702175 7.265963 9.025711 37 1 0 -1.154349 6.597818 10.489370 38 1 0 0.436982 5.498426 12.001489 39 1 0 3.170992 4.935170 8.722295 40 1 0 1.558858 6.029435 7.200583 41 1 0 2.000528 8.645206 2.403793 42 1 0 0.498522 10.951016 -0.888327 43 1 0 -1.492216 11.608419 0.514039 44 1 0 -0.934463 10.925576 5.071102 45 1 0 0.048240 9.995918 6.215527 46 1 0 -0.409108 6.454961 3.698064 47 1 0 -2.181438 6.479375 3.651963 48 1 0 -1.252818 7.379150 2.443119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809149 0.000000 3 F 8.707064 5.428051 0.000000 4 O 4.657026 4.239364 4.792179 0.000000 5 N 5.385505 3.637474 5.500972 2.949412 0.000000 6 N 6.107399 4.935790 5.760010 3.081358 1.358764 7 N 7.545124 4.861324 5.451292 4.681680 2.198903 8 N 2.566721 5.249900 7.463092 2.821450 4.523508 9 N 9.330314 12.659177 13.294162 9.074543 10.440219 10 C 7.318660 5.459080 5.689045 4.143276 2.083133 11 C 6.393823 3.604808 5.308412 4.012260 1.349000 12 C 3.973769 2.978687 5.832657 2.422429 1.446621 13 C 3.996236 2.872929 4.883876 1.410356 2.493016 14 C 2.847398 3.022195 5.881603 2.443207 3.840283 15 C 3.774336 3.885089 5.615556 2.923518 5.037233 16 C 1.742235 4.192967 7.180774 2.964146 4.305486 17 C 1.712167 6.237539 9.547496 5.011182 5.944308 18 C 2.547171 6.296776 8.830321 4.126068 5.460259 19 C 8.183339 11.551839 12.394121 8.051934 9.441801 20 C 3.979677 7.590330 9.558933 4.815712 6.237781 21 C 4.688084 8.695694 10.935850 6.168222 7.299036 22 C 6.062929 9.926037 11.752694 7.055909 8.235604 23 C 6.765306 10.194629 11.343124 6.842737 8.261120 24 C 6.302240 9.275445 10.022642 5.654071 7.341382 25 C 4.990643 7.948292 9.061712 4.507816 6.278717 26 C 5.216347 2.375333 3.628893 2.354227 2.896793 27 C 6.401548 3.626370 2.350972 2.643488 3.577878 28 C 7.563364 4.079824 1.348282 4.028959 4.537370 29 C 7.787987 3.621116 2.355152 4.943400 4.942819 30 C 6.851899 2.348919 3.612345 4.794409 4.468653 31 C 5.528197 1.359691 4.068860 3.681682 3.463972 32 H 8.201747 6.521492 6.144039 4.831212 3.124779 33 H 6.394632 2.955467 5.431232 4.545477 2.134488 34 H 4.152625 4.774841 5.737912 0.974498 3.371191 35 H 2.827599 2.295832 6.196330 3.360265 4.065534 36 H 2.443698 7.126062 10.623378 6.071928 6.844095 37 H 4.402361 8.712240 11.463395 6.686120 7.567635 38 H 6.754738 10.794584 12.810596 8.090361 9.114406 39 H 7.132389 9.715461 9.865498 5.820078 7.642938 40 H 4.942577 7.319239 8.033303 3.613168 5.707852 41 H 6.565528 4.515868 2.590084 2.248017 3.779411 42 H 8.821085 4.509009 2.598086 5.987097 5.901122 43 H 7.278222 2.560872 4.511842 5.763420 5.168534 44 H 3.813515 2.340391 6.289911 3.365556 2.061996 45 H 3.534356 3.910313 6.708513 2.638570 2.061934 46 H 4.269443 4.723911 5.534703 2.584185 5.199111 47 H 3.570588 4.463574 6.578817 3.918656 5.949496 48 H 4.662716 3.587765 4.867588 3.297986 5.198589 6 7 8 9 10 6 N 0.000000 7 N 2.276363 0.000000 8 N 4.755860 6.667811 0.000000 9 N 9.685391 11.926102 7.611971 0.000000 10 C 1.326547 1.359444 6.065678 10.698637 0.000000 11 C 2.214350 1.323532 5.790113 11.730711 2.084200 12 C 2.448787 3.604542 3.355311 10.019696 3.477042 13 C 3.235841 4.401754 2.989052 10.030163 4.234844 14 C 4.646962 5.850775 2.474271 10.030962 5.726151 15 C 5.706488 6.880618 3.143360 10.311524 6.728002 16 C 4.903100 6.482910 1.307349 8.873633 6.143365 17 C 6.326420 8.115906 2.311327 7.741295 7.619184 18 C 5.607216 7.600831 1.379016 6.841851 6.931999 19 C 8.762620 11.022509 6.479365 1.149894 9.836602 20 C 6.078228 8.246707 2.457841 5.378429 7.377534 21 C 7.110218 9.264343 3.740340 4.815290 8.377181 22 C 7.855538 10.072858 4.881335 3.495702 9.064202 23 C 7.705910 9.974933 5.088544 2.572895 8.860975 24 C 6.763840 9.037536 4.238790 3.495837 7.920688 25 C 5.889548 8.133587 2.855412 4.816621 7.132175 26 C 3.754877 4.170768 4.446431 11.385157 4.354268 27 C 4.055289 4.346066 5.223831 11.601327 4.430965 28 C 5.055633 4.774403 6.572645 12.929546 5.130214 29 C 5.722969 5.047937 7.236259 13.994626 5.713153 30 C 5.510707 4.886719 6.701953 13.825463 5.647417 31 C 4.589751 4.447879 5.369303 12.584780 5.001592 32 H 2.100520 2.149305 6.758403 10.631254 1.081504 33 H 3.241532 2.153816 6.177299 12.550654 3.146291 34 H 3.384065 5.271684 1.989448 8.202176 4.594869 35 H 5.104193 5.976167 3.324899 10.932124 6.077176 36 H 7.201651 8.980958 3.354975 7.697981 8.477889 37 H 7.525271 9.573480 4.089743 5.619760 8.789887 38 H 8.740839 10.925936 5.843850 3.480507 9.924831 39 H 6.938906 9.184404 4.874440 3.481114 8.007506 40 H 5.329436 7.526684 2.495576 5.631947 6.552638 41 H 3.910796 4.598509 4.983135 10.822352 4.368765 42 H 6.639915 5.727901 8.310927 15.006988 6.485623 43 H 6.304273 5.465779 7.454975 14.720101 6.378159 44 H 3.291257 3.935083 3.919770 10.818094 4.122481 45 H 2.601100 4.220758 2.748982 9.080229 3.814323 46 H 5.617133 7.008599 2.951564 9.575671 6.667914 47 H 6.658935 7.863060 3.443439 10.481544 7.725277 48 H 5.948382 6.802445 4.153101 11.272239 6.809632 11 12 13 14 15 11 C 0.000000 12 C 2.518173 0.000000 13 C 3.404209 1.550435 0.000000 14 C 4.732569 2.538218 1.563270 0.000000 15 C 5.855564 3.902744 2.549128 1.528236 0.000000 16 C 5.419010 2.923028 2.515207 1.500148 2.483848 17 C 7.131478 4.678177 4.788433 3.907558 4.702982 18 C 6.749779 4.323302 4.268457 3.664057 4.341493 19 C 10.751596 8.950970 8.956591 8.912199 9.224530 20 C 7.576993 5.321553 5.293521 4.924151 5.455101 21 C 8.619065 6.415039 6.567885 6.147314 6.737597 22 C 9.562788 7.496619 7.636863 7.343941 7.848336 23 C 9.592707 7.661139 7.658868 7.540743 7.904072 24 C 8.669998 6.774742 6.601491 6.586761 6.848469 25 C 7.622263 5.558932 5.335373 5.223444 5.546316 26 C 3.230265 2.515602 1.519740 2.534794 3.010522 27 C 3.779011 3.587307 2.533293 3.620182 3.667512 28 C 4.356089 4.722889 3.805630 4.769510 4.680017 29 C 4.494279 5.077748 4.348583 5.129162 5.144197 30 C 4.032073 4.383709 3.844137 4.430388 4.698843 31 C 3.373223 3.098663 2.555478 3.132098 3.667191 32 H 3.128353 4.465825 5.142560 6.643472 7.569850 33 H 1.081904 2.839997 3.646183 4.762465 5.880838 34 H 4.592676 2.646900 1.926544 2.488467 3.037432 35 H 4.739109 2.757153 2.164805 1.094110 2.150963 36 H 8.008846 5.616937 5.839809 4.943711 5.714324 37 H 8.842051 6.600633 6.875315 6.320376 7.013325 38 H 10.421916 8.381852 8.611375 8.278874 8.822477 39 H 8.933209 7.212202 6.930352 7.059519 7.194869 40 H 7.023838 5.024527 4.585973 4.590453 4.786941 41 H 4.212348 3.835495 2.731402 3.860924 3.797164 42 H 5.311128 6.124488 5.432033 6.180471 6.112833 43 H 4.586844 5.058991 4.691952 5.108406 5.425721 44 H 2.675749 1.092006 2.189951 2.725761 4.171976 45 H 3.301444 1.092456 2.173416 2.812026 4.205609 46 H 6.127976 4.195381 2.776795 2.165498 1.092582 47 H 6.779309 4.702055 3.504987 2.169962 1.092194 48 H 5.799341 4.235453 2.808173 2.170189 1.093060 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226712 1.375381 0.000000 19 C 7.732979 6.604931 5.691959 0.000000 20 C 3.590182 2.532406 1.463474 4.228535 0.000000 21 C 4.722947 3.010224 2.498897 3.713522 1.404446 22 C 5.977404 4.391279 3.769077 2.450393 2.425934 23 C 6.326070 5.206873 4.268962 1.423001 2.805534 24 C 5.537005 4.951698 3.760837 2.450111 2.426230 25 C 4.153381 3.776066 2.485047 3.714502 1.403815 26 C 3.855127 6.213829 5.755852 10.337820 6.780131 27 C 4.879939 7.236813 6.582657 10.617133 7.421603 28 C 6.132343 8.524295 7.933980 11.963685 8.802783 29 C 6.573958 8.960004 8.562162 12.989490 9.579211 30 C 5.857434 8.162922 7.950955 12.771485 9.099065 31 C 4.510608 6.795390 6.590153 11.511840 7.759541 32 H 6.987351 8.350018 7.564274 9.854141 7.831433 33 H 5.584879 7.356636 7.145633 11.536203 8.123410 34 H 2.479743 4.236275 3.231729 7.154527 3.844790 35 H 2.115077 4.248119 4.326910 9.799588 5.695773 36 H 3.488313 1.080464 2.219171 6.601158 2.938408 37 H 4.833631 2.704899 2.726205 4.579348 2.163808 38 H 6.867091 5.048058 4.643127 2.673722 3.409271 39 H 6.177781 5.896173 4.631206 2.673645 3.409669 40 H 3.770585 4.056107 2.686956 4.589494 2.152463 41 H 4.911490 7.162970 6.328383 9.881355 6.983545 42 H 7.638981 10.027365 9.640572 14.016209 10.653067 43 H 6.497101 8.706862 8.639923 13.648315 9.860726 44 H 3.173700 4.811625 4.764354 9.727903 5.917408 45 H 2.602289 3.895608 3.488292 8.005834 4.397679 46 H 2.768529 4.831192 4.180342 8.525755 5.055634 47 H 2.706942 4.546096 4.402266 9.387319 5.561094 48 H 3.437349 5.732679 5.396795 10.201593 6.502890 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413009 1.404857 0.000000 24 C 2.789343 2.428565 1.403556 0.000000 25 C 2.415305 2.789611 2.413223 1.384702 0.000000 26 C 8.075837 9.124981 9.076271 7.948382 6.725228 27 C 8.775984 9.696194 9.451241 8.210379 7.109623 28 C 10.157585 11.081733 10.818485 9.559459 8.480215 29 C 10.894399 11.917128 11.782447 10.581307 9.422453 30 C 10.347368 11.466351 11.492766 10.387415 9.143379 31 C 8.985551 10.125049 10.207387 9.151047 7.877376 32 H 8.781811 9.325545 9.003812 8.075958 7.450206 33 H 9.157621 10.194682 10.320351 9.417647 8.288677 34 H 5.203875 6.090622 5.911019 4.758071 3.563292 35 H 6.809894 8.078661 8.404633 7.536401 6.159266 36 H 2.898467 4.226810 5.275156 5.303171 4.311942 37 H 1.085370 2.131100 3.391105 3.874615 3.404305 38 H 2.145931 1.084650 2.159881 3.410879 3.874245 39 H 3.874137 3.411153 2.158707 1.084806 2.147345 40 H 3.397391 3.874115 3.396930 2.142088 1.084529 41 H 8.357614 9.164127 8.786082 7.490733 6.490261 42 H 11.973737 12.987476 12.827038 11.606943 10.468305 43 H 11.059249 12.229766 12.341543 11.285250 10.009949 44 H 6.912856 8.086013 8.400952 7.607234 6.348832 45 H 5.411795 6.482225 6.711111 5.926058 4.735091 46 H 6.400478 7.381671 7.268517 6.120564 4.900468 47 H 6.737971 7.886666 8.054697 7.105402 5.807659 48 H 7.803922 8.900743 8.904097 7.793709 6.519197 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408523 1.386509 0.000000 29 C 2.829094 2.431996 1.386586 0.000000 30 C 2.446434 2.789020 2.382202 1.390803 0.000000 31 C 1.395560 2.379869 2.720611 2.394701 1.385385 32 H 5.271091 5.156120 5.791620 6.476747 6.563133 33 H 3.239219 3.965104 4.347488 4.151854 3.448997 34 H 3.190564 3.605781 4.991494 5.875483 5.632447 35 H 2.738993 4.012448 4.964273 5.022866 4.076134 36 H 7.258037 8.306898 9.587688 9.987584 9.141347 37 H 8.387238 9.224718 10.589062 11.210902 10.541250 38 H 10.113484 10.730076 12.116542 12.920843 12.423159 39 H 8.165639 8.244570 9.545236 10.661902 10.608706 40 H 5.883051 6.150640 7.504006 8.500064 8.315004 41 H 2.149367 1.082541 2.147426 3.406386 3.871431 42 H 3.912610 3.407819 2.148997 1.083723 2.163928 43 H 3.413107 3.872399 3.379952 2.163964 1.083936 44 H 2.836374 4.103521 5.062228 5.124788 4.175081 45 H 3.455652 4.440543 5.670942 6.125079 5.453983 46 H 3.357596 3.690957 4.797964 5.524094 5.308985 47 H 4.011872 4.721072 5.649134 5.994210 5.455220 48 H 2.671458 3.165482 3.931060 4.286900 3.932671 31 32 33 34 35 31 C 0.000000 32 H 5.993443 0.000000 33 H 2.921610 4.162220 0.000000 34 H 4.430168 5.228001 5.156713 0.000000 35 H 2.810470 7.074396 4.528133 3.499518 0.000000 36 H 7.777263 9.181856 8.215074 5.276647 5.188200 37 H 9.160869 9.269045 9.286564 5.752262 6.831172 38 H 11.067537 10.166542 11.038345 7.126992 8.952428 39 H 9.445454 8.053899 9.740164 5.016980 8.070545 40 H 7.104579 6.894075 7.693530 2.720491 5.607748 41 H 3.369392 4.937323 4.630297 3.169083 4.498836 42 H 3.388697 7.177412 4.912831 6.929312 6.028643 43 H 2.136618 7.316091 3.798315 6.553448 4.553418 44 H 2.910376 5.169146 2.591394 3.587629 2.495932 45 H 4.138637 4.678493 3.749279 2.458386 3.186465 46 H 4.313346 7.396402 6.329383 2.594697 3.060711 47 H 4.467709 8.582912 6.731458 3.865310 2.512360 48 H 3.138739 7.665686 5.716008 3.690740 2.475715 36 37 38 39 40 36 H 0.000000 37 H 2.232595 0.000000 38 H 4.672660 2.455097 0.000000 39 H 6.326038 4.959389 4.306412 0.000000 40 H 4.797551 4.301241 4.958758 2.472246 0.000000 41 H 8.238175 8.917489 10.220699 7.420096 5.481471 42 H 11.050440 12.293669 13.995781 11.648886 9.527683 43 H 9.631692 11.168147 13.153530 11.560849 9.227350 44 H 5.670671 6.937973 8.908709 8.128404 5.892669 45 H 4.786917 5.590978 7.338659 6.453421 4.357212 46 H 5.856595 6.833567 8.401054 6.353722 4.040000 47 H 5.455920 6.915134 8.805281 7.532685 5.175419 48 H 6.741214 8.084697 9.887112 8.060470 5.688648 41 42 43 44 45 41 H 0.000000 42 H 4.290785 0.000000 43 H 4.954903 2.522270 0.000000 44 H 4.574801 6.129346 4.641572 0.000000 45 H 4.490565 7.181902 6.122102 1.771914 0.000000 46 H 3.504091 6.486392 6.153801 4.706127 4.368657 47 H 4.872124 6.913175 6.052164 4.830901 4.889724 48 H 3.491233 5.188830 4.654609 4.425470 4.771927 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398557 0.0703495 0.0647049 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2843531734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000485 0.000189 -0.000268 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1275 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1275 223. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902382 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012706 -0.000008244 -0.000067519 2 9 -0.000001814 0.000002093 0.000001066 3 9 -0.000000750 -0.000001608 -0.000002952 4 8 -0.000046831 -0.000048211 0.000067361 5 7 -0.000145751 0.000229708 0.000204667 6 7 0.000035735 -0.000069587 -0.000121598 7 7 0.000007345 -0.000011287 -0.000018122 8 7 0.000001605 0.000035771 0.000029245 9 7 0.030596483 -0.020910557 0.029107031 10 6 0.000007074 -0.000016795 -0.000027453 11 6 0.000006039 -0.000019361 -0.000028035 12 6 0.000012609 -0.000070884 -0.000118309 13 6 0.000023579 -0.000015202 0.000000744 14 6 -0.000025781 -0.000001247 -0.000086280 15 6 -0.000028346 0.000012200 -0.000009080 16 6 -0.000039208 0.000038671 -0.000011970 17 6 0.000050182 -0.000026718 -0.000000399 18 6 -0.000075210 0.000026480 -0.000008950 19 6 -0.029759829 0.020345257 -0.028317885 20 6 0.000133837 -0.000081427 0.000115317 21 6 -0.000089549 0.000095059 -0.000229019 22 6 0.000597399 -0.000235797 -0.000199344 23 6 -0.001014193 0.000696694 -0.000983685 24 6 -0.000121283 -0.000089235 0.000662328 25 6 -0.000218269 0.000121306 -0.000069600 26 6 0.000104813 -0.000003189 0.000010605 27 6 -0.000030660 -0.000046678 -0.000020414 28 6 -0.000004645 0.000000645 0.000000383 29 6 -0.000000050 0.000000707 -0.000000214 30 6 -0.000004324 -0.000000858 0.000000399 31 6 0.000023292 0.000033104 0.000011803 32 1 -0.000001117 0.000003793 0.000002688 33 1 -0.000007444 0.000015572 0.000024433 34 1 -0.000003792 0.000005604 0.000017661 35 1 0.000009029 0.000025126 0.000024829 36 1 0.000008517 0.000003553 0.000000322 37 1 -0.000021043 0.000010972 -0.000018377 38 1 0.000001375 -0.000004315 0.000024056 39 1 0.000022968 -0.000009689 -0.000005385 40 1 -0.000018655 0.000009924 -0.000015066 41 1 0.000002198 0.000005463 0.000002520 42 1 -0.000003353 -0.000001498 -0.000000874 43 1 -0.000000962 0.000001784 0.000001060 44 1 -0.000059580 -0.000090037 0.000040104 45 1 0.000092600 0.000046490 0.000011126 46 1 -0.000005585 -0.000005907 0.000007861 47 1 -0.000006052 0.000005160 -0.000004175 48 1 0.000010105 -0.000002808 -0.000002905 ------------------------------------------------------------------- Cartesian Forces: Max 0.030596483 RMS 0.005480970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122402 RMS 0.002924055 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314921 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 -0.00004 0.00000 -0.00004 -0.00004 3.29231 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56944 0.00000 0.00000 0.00000 0.00000 2.56945 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66519 -0.00000 0.00000 -0.00000 -0.00000 2.66518 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54924 0.00000 0.00000 0.00000 0.00000 2.54924 R9 2.73372 0.00000 0.00000 0.00000 0.00000 2.73372 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92990 0.00000 0.00000 0.00000 0.00000 2.92990 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88795 0.00000 0.00000 0.00000 0.00000 2.88795 R24 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R25 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04948 R43 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63723 0.00000 0.00000 0.00000 0.00000 2.63723 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85579 -0.00001 0.00000 -0.00001 -0.00001 1.85578 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12163 0.00001 0.00000 0.00001 0.00001 2.12164 A5 2.24243 -0.00001 0.00000 -0.00001 -0.00001 2.24242 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77569 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13695 A14 2.21358 0.00000 0.00000 0.00000 0.00000 2.21358 A15 1.96396 0.00001 0.00000 0.00001 0.00001 1.96397 A16 1.88174 -0.00001 0.00000 -0.00001 -0.00001 1.88173 A17 1.88119 0.00001 0.00000 0.00001 0.00001 1.88120 A18 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A19 1.90977 -0.00001 0.00000 -0.00001 -0.00001 1.90976 A20 1.89221 -0.00000 0.00000 -0.00000 -0.00000 1.89221 A21 1.91486 0.00000 0.00000 0.00000 0.00000 1.91487 A22 1.92667 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86515 A24 1.90605 -0.00001 0.00000 -0.00001 -0.00001 1.90604 A25 1.92054 0.00001 0.00000 0.00001 0.00001 1.92055 A26 1.93033 0.00001 0.00000 0.00001 0.00001 1.93033 A27 1.93875 0.00001 0.00000 0.00001 0.00001 1.93876 A28 1.92619 -0.00001 0.00000 -0.00002 -0.00002 1.92617 A29 1.88140 0.00000 0.00000 0.00000 0.00000 1.88140 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A32 1.88868 0.00000 0.00000 0.00000 0.00000 1.88869 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88836 -0.00000 0.00000 -0.00000 -0.00000 1.88836 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14104 0.00002 0.00000 0.00002 0.00002 2.14106 A41 2.15471 -0.00001 0.00000 -0.00001 -0.00001 2.15470 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09713 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07476 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09999 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08067 A65 2.09178 0.00003 0.00000 0.00004 0.00004 2.09181 A66 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08262 0.00000 0.00000 0.00000 0.00000 2.08262 A81 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13860 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12060 -0.00000 0.00000 -0.00000 -0.00000 -3.12060 D5 1.24601 -0.00001 0.00000 -0.00002 -0.00002 1.24600 D6 -0.85538 -0.00000 0.00000 -0.00000 -0.00000 -0.85538 D7 -2.95545 -0.00000 0.00000 -0.00000 -0.00000 -2.95546 D8 0.00760 0.00001 0.00000 0.00001 0.00001 0.00761 D9 3.06026 -0.00006 0.00000 -0.00007 -0.00007 3.06019 D10 -0.00942 -0.00001 0.00000 -0.00001 -0.00001 -0.00943 D11 -3.13347 -0.00001 0.00000 -0.00001 -0.00001 -3.13348 D12 -3.05418 0.00007 0.00000 0.00007 0.00007 -3.05411 D13 0.10495 0.00007 0.00000 0.00007 0.00007 0.10502 D14 -1.42153 0.00010 0.00000 0.00011 0.00011 -1.42142 D15 2.72503 0.00010 0.00000 0.00011 0.00011 2.72514 D16 0.68572 0.00010 0.00000 0.00011 0.00011 0.68583 D17 1.61306 0.00002 0.00000 0.00002 0.00002 1.61308 D18 -0.52357 0.00002 0.00000 0.00002 0.00002 -0.52355 D19 -2.56288 0.00002 0.00000 0.00002 0.00002 -2.56286 D20 -0.00369 -0.00000 0.00000 -0.00001 -0.00001 -0.00370 D21 3.12866 -0.00001 0.00000 -0.00001 -0.00001 3.12865 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D24 0.00654 0.00001 0.00000 0.00001 0.00001 0.00654 D25 3.12964 0.00001 0.00000 0.00001 0.00001 3.12964 D26 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D27 3.13996 0.00001 0.00000 0.00001 0.00001 3.13997 D28 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D29 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D30 1.13192 0.00010 0.00000 0.00011 0.00011 1.13202 D31 -3.03740 0.00009 0.00000 0.00010 0.00010 -3.03730 D32 -0.91545 0.00010 0.00000 0.00010 0.00010 -0.91535 D33 -3.04376 0.00010 0.00000 0.00010 0.00010 -3.04366 D34 -0.92989 0.00009 0.00000 0.00009 0.00009 -0.92980 D35 1.19206 0.00009 0.00000 0.00010 0.00010 1.19215 D36 -0.95885 0.00009 0.00000 0.00010 0.00010 -0.95875 D37 1.15502 0.00008 0.00000 0.00008 0.00008 1.15511 D38 -3.00622 0.00009 0.00000 0.00009 0.00009 -3.00613 D39 -1.00636 -0.00001 0.00000 -0.00001 -0.00001 -1.00637 D40 1.13237 -0.00000 0.00000 -0.00000 -0.00000 1.13237 D41 -3.09154 -0.00001 0.00000 -0.00001 -0.00001 -3.09155 D42 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D43 -0.97430 0.00000 0.00000 0.00000 0.00000 -0.97429 D44 1.08498 -0.00000 0.00000 -0.00000 -0.00000 1.08498 D45 1.05414 -0.00001 0.00000 -0.00001 -0.00001 1.05413 D46 -3.09031 -0.00001 0.00000 -0.00001 -0.00001 -3.09032 D47 -1.03104 -0.00001 0.00000 -0.00001 -0.00001 -1.03105 D48 -0.00743 0.00003 0.00000 0.00003 0.00003 -0.00739 D49 -3.11649 0.00003 0.00000 0.00003 0.00003 -3.11646 D50 2.07061 0.00004 0.00000 0.00004 0.00004 2.07065 D51 -1.03845 0.00004 0.00000 0.00004 0.00004 -1.03841 D52 -2.10516 0.00004 0.00000 0.00004 0.00004 -2.10512 D53 1.06896 0.00003 0.00000 0.00004 0.00004 1.06900 D54 1.01844 0.00000 0.00000 0.00000 0.00000 1.01844 D55 3.11488 0.00000 0.00000 0.00000 0.00000 3.11488 D56 -1.07458 0.00000 0.00000 0.00000 0.00000 -1.07458 D57 -1.12189 0.00001 0.00000 0.00001 0.00001 -1.12188 D58 0.97455 0.00001 0.00000 0.00001 0.00001 0.97456 D59 3.06827 0.00001 0.00000 0.00001 0.00001 3.06829 D60 3.09001 0.00001 0.00000 0.00001 0.00001 3.09001 D61 -1.09674 0.00000 0.00000 0.00000 0.00000 -1.09674 D62 0.99698 0.00001 0.00000 0.00001 0.00001 0.99699 D63 2.26894 0.00003 0.00000 0.00003 0.00003 2.26897 D64 -0.87576 0.00002 0.00000 0.00003 0.00003 -0.87573 D65 -1.86655 0.00003 0.00000 0.00004 0.00004 -1.86651 D66 1.27194 0.00003 0.00000 0.00003 0.00003 1.27197 D67 0.21415 0.00004 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0.00283 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.12801 -0.00000 0.00000 -0.00000 -0.00000 -3.12801 D88 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D89 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D91 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D92 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D93 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D95 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D96 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11615 -0.00000 0.00000 -0.00000 -0.00000 -3.11615 D102 0.02304 -0.00001 0.00000 -0.00001 -0.00001 0.02303 D103 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00537 D104 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D105 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D106 3.11613 0.00000 0.00000 0.00000 0.00000 3.11613 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D108 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D109 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255 D112 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D118 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D119 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D120 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031572 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.560041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898664 8.116912 6.742530 2 9 0 -1.890037 10.875900 2.934703 3 9 0 2.410141 9.411364 -0.036385 4 8 0 1.157913 8.359800 4.468172 5 7 0 1.096847 11.265006 4.973635 6 7 0 2.327876 11.019525 5.493775 7 7 0 2.364663 12.873789 4.173856 8 7 0 -0.470869 7.314003 6.520890 9 7 0 3.595416 3.989427 12.067581 10 6 0 3.040340 12.014814 4.982379 11 6 0 1.143976 12.362534 4.190683 12 6 0 -0.009494 10.357406 5.185743 13 6 0 0.017861 9.150048 4.213433 14 6 0 -1.283869 8.305877 4.404925 15 6 0 -1.282772 7.079366 3.493237 16 6 0 -1.427684 7.886120 5.837954 17 6 0 -2.152638 7.395280 8.104270 18 6 0 -0.858543 7.031217 7.813733 19 6 0 2.831905 4.511353 11.340635 20 6 0 0.085340 6.387750 8.728610 21 6 0 -0.215268 6.228575 10.091139 22 6 0 0.678310 5.614112 10.950117 23 6 0 1.907700 5.142842 10.460838 24 6 0 2.221265 5.299155 9.101997 25 6 0 1.317804 5.914431 8.251733 26 6 0 0.131881 9.639037 2.779034 27 6 0 1.231868 9.288479 1.994292 28 6 0 1.336404 9.767289 0.697287 29 6 0 0.381776 10.596780 0.128737 30 6 0 -0.716944 10.957671 0.901335 31 6 0 -0.819127 10.478451 2.197174 32 1 0 4.091223 12.125747 5.212573 33 1 0 0.272393 12.747810 3.678414 34 1 0 0.996975 7.912973 5.319116 35 1 0 -2.135943 8.942229 4.147814 36 1 0 -2.702958 7.266419 9.025106 37 1 0 -1.155090 6.598088 10.488938 38 1 0 0.436301 5.498541 12.001103 39 1 0 3.170148 4.935285 8.722455 40 1 0 1.558170 6.029658 7.200465 41 1 0 2.000352 8.645226 2.403624 42 1 0 0.498968 10.951195 -0.888667 43 1 0 -1.491831 11.608857 0.513491 44 1 0 -0.934746 10.925867 5.070696 45 1 0 0.047888 9.996173 6.215150 46 1 0 -0.409587 6.455264 3.697649 47 1 0 -2.181912 6.479841 3.651374 48 1 0 -1.253088 7.379522 2.442614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809251 0.000000 3 F 8.707049 5.428053 0.000000 4 O 4.656986 4.239373 4.792170 0.000000 5 N 5.385499 3.637324 5.501003 2.949482 0.000000 6 N 6.107477 4.935612 5.759828 3.081365 1.358763 7 N 7.545102 4.861022 5.451292 4.681769 2.198905 8 N 2.566706 5.249941 7.463042 2.821395 4.523511 9 N 9.357637 12.685550 13.315716 9.099044 10.464271 10 C 7.318712 5.458820 5.688857 4.143315 2.083135 11 C 6.393760 3.604553 5.308548 4.012365 1.349000 12 C 3.973752 2.978668 5.832688 2.422432 1.446623 13 C 3.996226 2.872942 4.883876 1.410355 2.493023 14 C 2.847397 3.022252 5.881585 2.443197 3.840271 15 C 3.774323 3.885152 5.615519 2.923517 5.037236 16 C 1.742213 4.193020 7.180747 2.964116 4.305481 17 C 1.712204 6.237636 9.547451 5.011113 5.944309 18 C 2.547215 6.296865 8.830275 4.126016 5.460282 19 C 8.184256 11.552657 12.394538 8.052549 9.442507 20 C 3.979798 7.590452 9.558874 4.815675 6.237837 21 C 4.688241 8.695807 10.935706 6.168103 7.299050 22 C 6.063212 9.926212 11.752514 7.055809 8.235661 23 C 6.765504 10.194777 11.343034 6.842737 8.261221 24 C 6.302421 9.275689 10.022772 5.654255 7.341598 25 C 4.990713 7.948411 9.061713 4.507852 6.278806 26 C 5.216357 2.375335 3.628896 2.354226 2.896758 27 C 6.401533 3.626371 2.350974 2.643482 3.577900 28 C 7.563366 4.079825 1.348283 4.028952 4.537366 29 C 7.788022 3.621116 2.355152 4.943396 4.942761 30 C 6.851962 2.348919 3.612346 4.794408 4.468548 31 C 5.528255 1.359692 4.068862 3.681684 3.463865 32 H 8.201832 6.521218 6.143734 4.831231 3.124780 33 H 6.394500 2.955209 5.431535 4.545601 2.134486 34 H 4.152553 4.774851 5.737910 0.974506 3.371269 35 H 2.827621 2.295908 6.196329 3.360259 4.065489 36 H 2.443724 7.126163 10.623332 6.071858 6.844095 37 H 4.402550 8.712422 11.463325 6.686048 7.567689 38 H 6.755031 10.794788 12.810439 8.090276 9.114480 39 H 7.132555 9.715681 9.865605 5.820250 7.643140 40 H 4.942641 7.319352 8.033293 3.613197 5.707930 41 H 6.565484 4.515870 2.590085 2.248006 3.779487 42 H 8.821125 4.509010 2.598086 5.987092 5.901061 43 H 7.278309 2.560871 4.511843 5.763421 5.168401 44 H 3.813428 2.340416 6.290013 3.365555 2.061991 45 H 3.534391 3.910347 6.708497 2.638523 2.061944 46 H 4.269412 4.723964 5.534655 2.584187 5.199145 47 H 3.570572 4.463646 6.578779 3.918652 5.949490 48 H 4.662718 3.587829 4.867552 3.297993 5.198581 6 7 8 9 10 6 N 0.000000 7 N 2.276364 0.000000 8 N 4.755926 6.667835 0.000000 9 N 9.707928 11.948119 7.638931 0.000000 10 C 1.326548 1.359443 6.065742 10.719843 0.000000 11 C 2.214348 1.323533 5.790099 11.754318 2.084199 12 C 2.448792 3.604541 3.355263 10.045209 3.477045 13 C 3.235798 4.401737 2.989025 10.055772 4.234801 14 C 4.646954 5.850726 2.474286 10.057608 5.726120 15 C 5.706468 6.880578 3.143393 10.337495 6.727963 16 C 4.903154 6.482897 1.307370 8.900787 6.143399 17 C 6.326519 8.115924 2.311287 7.768384 7.619273 18 C 5.607323 7.600882 1.379023 6.869167 6.932106 19 C 8.763340 11.023220 6.480209 1.176353 9.837317 20 C 6.078361 8.246805 2.457914 5.405674 7.377677 21 C 7.110312 9.264402 3.740343 4.841634 8.377289 22 C 7.855650 10.072954 4.881424 3.521055 9.064330 23 C 7.706081 9.975094 5.088686 2.600072 8.861173 24 C 6.764116 9.037821 4.239022 3.521132 7.920998 25 C 5.889701 8.133736 2.855516 4.842918 7.132355 26 C 3.754725 4.170667 4.446412 11.410140 4.354099 27 C 4.055136 4.346052 5.223787 11.624864 4.430816 28 C 5.055433 4.774325 6.572609 12.952622 5.129987 29 C 5.722730 5.047731 7.236245 14.018580 5.712847 30 C 5.510468 4.886430 6.701960 13.850557 5.647092 31 C 4.589549 4.447632 5.369313 12.610335 5.001326 32 H 2.100522 2.149304 6.758495 10.650665 1.081504 33 H 3.241529 2.153817 6.177246 12.574970 3.146289 34 H 3.384150 5.271801 1.989369 8.227265 4.594979 35 H 5.104160 5.976060 3.324918 10.959080 6.077103 36 H 7.201764 8.980980 3.354935 7.724303 8.477993 37 H 7.525411 9.573575 4.089756 5.644867 8.790037 38 H 8.740975 10.926054 5.843937 3.501692 9.924984 39 H 6.939148 9.184683 4.874648 3.502195 8.007793 40 H 5.329542 7.526814 2.495669 5.657007 6.552773 41 H 3.910703 4.598607 4.983067 10.844942 4.368715 42 H 6.639664 5.727681 8.310914 15.030589 6.485294 43 H 6.304022 5.465424 7.454996 14.745603 6.377800 44 H 3.291272 3.935075 3.919669 10.844029 4.122489 45 H 2.601149 4.220782 2.748931 9.105872 3.814368 46 H 5.617139 7.008616 2.951589 9.600842 6.667918 47 H 6.658931 7.863008 3.443489 10.507722 7.725245 48 H 5.948320 6.802374 4.153130 11.297819 6.809542 11 12 13 14 15 11 C 0.000000 12 C 2.518169 0.000000 13 C 3.404220 1.550435 0.000000 14 C 4.732525 2.538205 1.563265 0.000000 15 C 5.855544 3.902738 2.549128 1.528236 0.000000 16 C 5.418968 2.922994 2.515190 1.500150 2.483857 17 C 7.131440 4.678147 4.788412 3.907570 4.702988 18 C 6.749779 4.323280 4.268453 3.664101 4.341541 19 C 10.752300 8.951680 8.957306 8.913029 9.225340 20 C 7.577040 5.321566 5.293549 4.924246 5.455198 21 C 8.619070 6.415021 6.567859 6.147367 6.737634 22 C 9.562845 7.496661 7.636881 7.344065 7.848431 23 C 9.592814 7.661197 7.658933 7.540888 7.904220 24 C 8.670229 6.774897 6.601698 6.587020 6.848766 25 C 7.622360 5.558961 5.335442 5.223567 5.546472 26 C 3.230251 2.515610 1.519741 2.534795 3.010523 27 C 3.779109 3.587331 2.533291 3.620164 3.667483 28 C 4.356161 4.722914 3.805631 4.769500 4.679995 29 C 4.494245 5.077765 4.348587 5.129170 5.144199 30 C 4.031932 4.383715 3.844143 4.430413 4.698869 31 C 3.373073 3.098661 2.555485 3.132127 3.667223 32 H 3.128352 4.465828 5.142503 6.643441 7.569801 33 H 1.081903 2.839988 3.646220 4.762409 5.880824 34 H 4.592773 2.646889 1.926539 2.488447 3.037430 35 H 4.739007 2.757138 2.164802 1.094111 2.150961 36 H 8.008803 5.616908 5.839787 4.943719 5.714323 37 H 8.842090 6.600662 6.875338 6.320470 7.013399 38 H 10.421989 8.381911 8.611410 8.279012 8.822584 39 H 8.933440 7.212340 6.930542 7.059761 7.195157 40 H 7.023935 5.024548 4.586038 4.590578 4.787105 41 H 4.212521 3.835522 2.731396 3.860890 3.797114 42 H 5.311093 6.124507 5.432037 6.180480 6.112835 43 H 4.586638 5.058991 4.691960 5.108442 5.425762 44 H 2.675728 1.092005 2.189953 2.725709 4.171939 45 H 3.301445 1.092456 2.173408 2.812045 4.205619 46 H 6.128008 4.195380 2.776798 2.165497 1.092583 47 H 6.779266 4.702042 3.504984 2.169960 1.092195 48 H 5.799316 4.235455 2.808180 2.170194 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429542 0.000000 18 C 2.226766 1.375367 0.000000 19 C 7.733864 6.605813 5.692816 0.000000 20 C 3.590299 2.532481 1.463545 4.229322 0.000000 21 C 4.723028 3.010357 2.498922 3.714211 1.404346 22 C 5.977579 4.391546 3.769218 2.450827 2.425948 23 C 6.326249 5.207037 4.269101 1.423719 2.805603 24 C 5.537255 4.951790 3.760968 2.450513 2.426238 25 C 4.153504 3.776060 2.485063 3.715164 1.403713 26 C 3.855120 6.213825 5.755855 10.338486 6.780154 27 C 4.879914 7.236775 6.582624 10.617682 7.421576 28 C 6.132327 8.524273 7.933958 11.964206 8.802760 29 C 6.573962 8.960021 8.562172 12.990081 9.579228 30 C 5.857455 8.162973 7.950996 12.772170 9.099125 31 C 4.510631 6.795438 6.590198 11.512565 7.759610 32 H 6.987407 8.350151 7.564420 9.854848 7.831617 33 H 5.584792 7.356531 7.145580 11.536896 8.123412 34 H 2.479694 4.236171 3.231649 7.155185 3.844740 35 H 2.115081 4.248161 4.326971 9.800451 5.695889 36 H 3.488308 1.080461 2.219147 6.602029 2.938465 37 H 4.833735 2.705043 2.726217 4.579954 2.163715 38 H 6.867269 5.048319 4.643251 2.673888 3.409263 39 H 6.178012 5.896251 4.631313 2.673760 3.409653 40 H 3.770704 4.056092 2.686953 4.590061 2.152367 41 H 4.911445 7.162894 6.328316 9.881829 6.983474 42 H 7.638986 10.027386 9.640583 14.016776 10.653081 43 H 6.497137 8.706941 8.639987 13.649040 9.860811 44 H 3.173599 4.811536 4.764280 9.728607 5.917383 45 H 2.602290 3.895604 3.488273 8.006535 4.397681 46 H 2.768533 4.831166 4.180363 8.526506 5.055698 47 H 2.706956 4.546116 4.402336 9.388186 5.561226 48 H 3.437362 5.732694 5.396842 10.202369 6.502979 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404595 0.000000 24 C 2.789072 2.428056 1.403284 0.000000 25 C 2.415038 2.789340 2.413187 1.384830 0.000000 26 C 8.075806 9.124978 9.076311 7.948583 6.725292 27 C 8.775884 9.696092 9.451214 8.210546 7.109652 28 C 10.157491 11.081628 10.818448 9.559620 8.480243 29 C 10.894362 11.917096 11.782453 10.581490 9.422505 30 C 10.347392 11.466402 11.492828 10.387624 9.143458 31 C 8.985586 10.125123 10.207470 9.151265 7.877464 32 H 8.781965 9.325705 9.004056 8.076306 7.450423 33 H 9.157580 10.194709 10.320419 9.417845 8.288740 34 H 5.203742 6.090524 5.911036 4.758268 3.563333 35 H 6.809994 8.078843 8.404800 7.536655 6.159389 36 H 2.898646 4.227146 5.275327 5.303208 4.311903 37 H 1.085379 2.131256 3.391049 3.874352 3.404068 38 H 2.146032 1.084664 2.159618 3.410376 3.873988 39 H 3.873879 3.410651 2.158433 1.084819 2.147437 40 H 3.397152 3.873851 3.396858 2.142230 1.084536 41 H 8.357455 9.163950 8.786010 7.490873 6.490261 42 H 11.973697 12.987434 12.827033 11.607120 10.468353 43 H 11.059312 12.229867 12.341632 11.285471 10.010042 44 H 6.912817 8.086055 8.400983 7.607344 6.348817 45 H 5.411777 6.482269 6.711154 5.926165 4.735080 46 H 6.400458 7.381690 7.268631 6.120862 4.900619 47 H 6.738056 7.886825 8.054893 7.105721 5.807840 48 H 7.803952 8.900819 8.904225 7.793999 6.519344 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408525 1.386510 0.000000 29 C 2.829097 2.431996 1.386586 0.000000 30 C 2.446436 2.789018 2.382201 1.390803 0.000000 31 C 1.395561 2.379868 2.720612 2.394703 1.385386 32 H 5.270884 5.155902 5.791299 6.476351 6.562746 33 H 3.239305 3.965328 4.347728 4.151999 3.448993 34 H 3.190565 3.605780 4.991493 5.875485 5.632450 35 H 2.739001 4.012442 4.964278 5.022890 4.076174 36 H 7.258034 8.306860 9.587667 9.987605 9.141403 37 H 8.387270 9.224683 10.589042 11.210943 10.541351 38 H 10.113503 10.729996 12.116461 12.920839 12.423241 39 H 8.165819 8.244719 9.545375 10.662060 10.608889 40 H 5.883110 6.150661 7.504025 8.500108 8.315077 41 H 2.149367 1.082541 2.147426 3.406386 3.871430 42 H 3.912613 3.407818 2.148997 1.083724 2.163929 43 H 3.413109 3.872398 3.379951 2.163964 1.083936 44 H 2.836431 4.103598 5.062325 5.124889 4.175167 45 H 3.455648 4.440527 5.670932 6.125082 5.453997 46 H 3.357597 3.690922 4.797934 5.524087 5.309003 47 H 4.011874 4.721044 5.649114 5.994218 5.455255 48 H 2.671466 3.165457 3.931039 4.286905 3.932702 31 32 33 34 35 31 C 0.000000 32 H 5.993142 0.000000 33 H 2.921554 4.162219 0.000000 34 H 4.430172 5.228115 5.156799 0.000000 35 H 2.810512 7.074326 4.528009 3.499498 0.000000 36 H 7.777314 9.182013 8.214954 5.276542 5.188238 37 H 9.160973 9.269241 9.286551 5.752161 6.831319 38 H 11.067638 10.166732 11.038383 7.126905 8.952629 39 H 9.445649 8.054216 9.740374 5.017173 8.070783 40 H 7.104662 6.894228 7.693610 2.720531 5.607871 41 H 3.369391 4.937201 4.630565 3.169078 4.498816 42 H 3.388699 7.176977 4.912982 6.929314 6.028669 43 H 2.136619 7.315670 3.798215 6.553453 4.553470 44 H 2.910443 5.169159 2.591353 3.587588 2.495878 45 H 4.138652 4.678547 3.749258 2.458326 3.186502 46 H 4.313372 7.396395 6.329424 2.594704 3.060710 47 H 4.467746 8.582879 6.731402 3.865301 2.512354 48 H 3.138777 7.665571 5.716013 3.690747 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.232794 0.000000 38 H 4.672997 2.455233 0.000000 39 H 6.326070 4.959139 4.305892 0.000000 40 H 4.797510 4.301040 4.958507 2.472363 0.000000 41 H 8.238098 8.917392 10.220542 7.420223 5.481460 42 H 11.050466 12.293712 13.995769 11.649036 9.527723 43 H 9.631780 11.168292 13.153664 11.561042 9.227437 44 H 5.670581 6.937980 8.908769 8.128504 5.892657 45 H 4.786916 5.591011 7.338719 6.453501 4.357183 46 H 5.856562 6.833578 8.401083 6.354016 4.040165 47 H 5.455932 6.915247 8.805451 7.532998 5.175609 48 H 6.741225 8.084774 9.887205 8.060751 5.688800 41 42 43 44 45 41 H 0.000000 42 H 4.290785 0.000000 43 H 4.954902 2.522271 0.000000 44 H 4.574866 6.129453 4.641652 0.000000 45 H 4.490535 7.181906 6.122124 1.771913 0.000000 46 H 3.504032 6.486383 6.153831 4.706097 4.368654 47 H 4.872073 6.913183 6.052216 4.830843 4.889739 48 H 3.491189 5.188833 4.654653 4.425463 4.771942 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397028 0.0702987 0.0646526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4061940810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000267 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2313 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2313 855. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977010 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011520 -0.000039960 0.000010130 2 9 -0.000001085 -0.000000085 0.000002560 3 9 -0.000003436 -0.000000919 -0.000000728 4 8 -0.000054369 -0.000054572 0.000078283 5 7 -0.000146077 0.000226557 0.000203625 6 7 0.000037763 -0.000070494 -0.000120399 7 7 0.000003234 -0.000012902 -0.000018022 8 7 0.000013271 0.000028798 0.000004996 9 7 -0.010066865 0.006884032 -0.009582156 10 6 0.000006229 -0.000018704 -0.000025820 11 6 0.000006350 -0.000016068 -0.000029865 12 6 0.000015161 -0.000066758 -0.000118109 13 6 0.000033204 -0.000008403 0.000001116 14 6 -0.000027930 0.000004350 -0.000090279 15 6 -0.000030245 0.000002906 -0.000004808 16 6 0.000028860 0.000003917 0.000011817 17 6 -0.000017245 0.000002407 -0.000000975 18 6 0.000026292 -0.000010098 0.000003091 19 6 0.009799383 -0.006695318 0.009320144 20 6 -0.000041582 0.000028886 -0.000037179 21 6 0.000030761 -0.000033828 0.000074917 22 6 -0.000193038 0.000079265 0.000065960 23 6 0.000335961 -0.000230812 0.000322717 24 6 0.000042710 0.000030865 -0.000218534 25 6 0.000075605 -0.000033519 0.000024057 26 6 0.000101291 -0.000003973 0.000006953 27 6 -0.000029581 -0.000047934 -0.000018549 28 6 -0.000001719 -0.000000310 -0.000000734 29 6 -0.000001537 0.000001161 0.000000716 30 6 -0.000003126 -0.000001334 0.000000085 31 6 0.000022416 0.000033560 0.000011932 32 1 -0.000001407 0.000003511 0.000002766 33 1 -0.000007653 0.000015813 0.000024405 34 1 0.000008394 0.000013508 0.000003154 35 1 0.000008872 0.000024684 0.000026729 36 1 0.000001586 0.000006413 0.000004184 37 1 0.000007403 -0.000008610 0.000006273 38 1 0.000003503 0.000002399 -0.000007612 39 1 -0.000006531 0.000001949 -0.000000106 40 1 0.000006453 -0.000005662 0.000004127 41 1 0.000002264 0.000005695 0.000001366 42 1 -0.000003442 -0.000001498 -0.000000635 43 1 -0.000000877 0.000001588 0.000001349 44 1 -0.000059499 -0.000089770 0.000040046 45 1 0.000093902 0.000049198 0.000012332 46 1 -0.000006199 -0.000005154 0.000007630 47 1 -0.000005113 0.000004701 -0.000005569 48 1 0.000009208 0.000000525 0.000002617 ------------------------------------------------------------------- Cartesian Forces: Max 0.010066865 RMS 0.001804480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510609 RMS 0.000962709 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315962 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 0.00001 0.00000 0.00004 0.00004 3.29235 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23553 R3 2.56945 0.00000 0.00000 0.00000 0.00000 2.56945 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66518 0.00000 0.00000 0.00000 0.00000 2.66519 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54924 0.00000 0.00000 0.00000 0.00000 2.54925 R9 2.73372 -0.00000 0.00000 -0.00001 -0.00001 2.73371 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50112 -0.00000 0.00000 -0.00001 -0.00001 2.50111 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92990 0.00000 0.00000 0.00001 0.00001 2.92991 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88795 R24 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R25 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04948 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85578 0.00000 0.00000 0.00001 0.00001 1.85578 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12164 0.00000 0.00000 0.00001 0.00001 2.12165 A5 2.24242 -0.00001 0.00000 -0.00003 -0.00003 2.24239 A6 1.77569 -0.00000 0.00000 -0.00000 -0.00000 1.77569 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13695 -0.00000 0.00000 -0.00001 -0.00001 2.13695 A14 2.21358 0.00000 0.00000 0.00001 0.00001 2.21358 A15 1.96397 0.00000 0.00000 0.00001 0.00001 1.96398 A16 1.88173 -0.00001 0.00000 -0.00002 -0.00002 1.88170 A17 1.88120 0.00001 0.00000 0.00003 0.00003 1.88123 A18 1.93291 0.00000 0.00000 0.00001 0.00001 1.93293 A19 1.90976 -0.00001 0.00000 -0.00002 -0.00002 1.90974 A20 1.89221 -0.00000 0.00000 -0.00001 -0.00001 1.89221 A21 1.91487 -0.00000 0.00000 -0.00000 -0.00000 1.91487 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92668 A23 1.86515 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A24 1.90604 -0.00000 0.00000 -0.00001 -0.00001 1.90603 A25 1.92055 0.00001 0.00000 0.00003 0.00003 1.92058 A26 1.93033 -0.00001 0.00000 -0.00002 -0.00002 1.93031 A27 1.93876 0.00000 0.00000 0.00001 0.00001 1.93877 A28 1.92617 0.00001 0.00000 0.00002 0.00002 1.92619 A29 1.88140 -0.00000 0.00000 -0.00001 -0.00001 1.88138 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90409 0.00000 0.00000 0.00001 0.00001 1.90410 A32 1.88869 -0.00000 0.00000 -0.00001 -0.00001 1.88867 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88837 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14106 -0.00001 0.00000 -0.00003 -0.00003 2.14103 A41 2.15470 0.00001 0.00000 0.00002 0.00002 2.15472 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93210 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08852 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09712 0.00001 0.00000 0.00002 0.00002 2.09714 A53 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07476 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09999 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 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D121 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D122 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031817 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.227420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898102 8.116297 6.743146 2 9 0 -1.889655 10.875782 2.935554 3 9 0 2.409964 9.411051 -0.036240 4 8 0 1.158393 8.359524 4.468512 5 7 0 1.097046 11.264921 4.973891 6 7 0 2.328403 11.019513 5.493287 7 7 0 2.364216 12.873942 4.173572 8 7 0 -0.470222 7.313632 6.521370 9 7 0 3.578579 4.001346 12.051117 10 6 0 3.040455 12.014949 4.981608 11 6 0 1.143604 12.362538 4.191026 12 6 0 -0.009013 10.357056 5.186309 13 6 0 0.018291 9.149751 4.213922 14 6 0 -1.283407 8.305537 4.405498 15 6 0 -1.282383 7.079075 3.493746 16 6 0 -1.427099 7.885693 5.838514 17 6 0 -2.152006 7.394674 8.104805 18 6 0 -0.857873 7.030753 7.814193 19 6 0 2.832231 4.511471 11.340489 20 6 0 0.086027 6.387359 8.728991 21 6 0 -0.214681 6.228105 10.091592 22 6 0 0.678788 5.613768 10.950555 23 6 0 1.908451 5.142581 10.461135 24 6 0 2.222122 5.299003 9.102051 25 6 0 1.318612 5.914188 8.251982 26 6 0 0.132146 9.638785 2.779527 27 6 0 1.231990 9.288174 1.994609 28 6 0 1.336365 9.767026 0.697607 29 6 0 0.381711 10.596609 0.129231 30 6 0 -0.716865 10.957552 0.902007 31 6 0 -0.818887 10.478287 2.197842 32 1 0 4.091453 12.125988 5.211226 33 1 0 0.271685 12.747758 3.679288 34 1 0 0.997571 7.912674 5.319458 35 1 0 -2.135512 8.941899 4.148510 36 1 0 -2.702292 7.265719 9.025652 37 1 0 -1.154552 6.597505 10.489352 38 1 0 0.436750 5.498134 12.001514 39 1 0 3.171027 4.935267 8.722474 40 1 0 1.558928 6.029518 7.200720 41 1 0 2.000493 8.644856 2.403803 42 1 0 0.498776 10.951054 -0.888178 43 1 0 -1.491762 11.608812 0.514307 44 1 0 -0.934421 10.925331 5.071599 45 1 0 0.048766 9.995758 6.215671 46 1 0 -0.409183 6.454962 3.698056 47 1 0 -2.181510 6.479542 3.651919 48 1 0 -1.252780 7.379293 2.443141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809312 0.000000 3 F 8.707011 5.428050 0.000000 4 O 4.657067 4.239353 4.792174 0.000000 5 N 5.385657 3.636843 5.501091 2.949662 0.000000 6 N 6.107959 4.935046 5.759295 3.081335 1.358764 7 N 7.545190 4.860119 5.451259 4.681984 2.198905 8 N 2.566721 5.249931 7.463034 2.821436 4.523682 9 N 9.330315 12.659106 13.294163 9.074520 10.440530 10 C 7.319083 5.458024 5.688287 4.143376 2.083133 11 C 6.393690 3.603792 5.308929 4.012647 1.349003 12 C 3.973862 2.978555 5.832786 2.422438 1.446619 13 C 3.996292 2.872920 4.883877 1.410357 2.493032 14 C 2.847394 3.022322 5.881512 2.443209 3.840257 15 C 3.774252 3.885273 5.615366 2.923543 5.037243 16 C 1.742236 4.193062 7.180704 2.964151 4.305585 17 C 1.712166 6.237636 9.547458 5.011218 5.944558 18 C 2.547171 6.296820 8.830282 4.126080 5.460513 19 C 8.183339 11.551779 12.394118 8.051913 9.442114 20 C 3.979677 7.590334 9.558906 4.815712 6.238073 21 C 4.688081 8.695707 10.935853 6.168250 7.299384 22 C 6.062927 9.926024 11.752702 7.055925 8.235957 23 C 6.765307 10.194586 11.343114 6.842721 8.261433 24 C 6.302243 9.275390 10.022603 5.654024 7.341640 25 C 4.990646 7.948258 9.061662 4.507769 6.278958 26 C 5.216383 2.375329 3.628892 2.354223 2.896651 27 C 6.401528 3.626368 2.350972 2.643483 3.577968 28 C 7.563344 4.079823 1.348282 4.028954 4.537353 29 C 7.788003 3.621117 2.355151 4.943394 4.942577 30 C 6.851965 2.348922 3.612345 4.794403 4.468219 31 C 5.528284 1.359694 4.068856 3.681676 3.463530 32 H 8.202334 6.520380 6.142817 4.831223 3.124778 33 H 6.394154 2.954458 5.432403 4.545957 2.134484 34 H 4.152664 4.774839 5.737899 0.974498 3.371479 35 H 2.827596 2.295999 6.196256 3.360264 4.065355 36 H 2.443697 7.126165 10.623346 6.071969 6.844366 37 H 4.402358 8.712284 11.463416 6.686175 7.568010 38 H 6.754735 10.794577 12.810621 8.090391 9.114785 39 H 7.132392 9.715383 9.865441 5.820002 7.643154 40 H 4.942584 7.319197 8.033220 3.613075 5.708025 41 H 6.565478 4.515865 2.590084 2.248014 3.779723 42 H 8.821096 4.509012 2.598085 5.987090 5.900872 43 H 7.278317 2.560876 4.511842 5.763413 5.167986 44 H 3.813238 2.340431 6.290308 3.365553 2.061971 45 H 3.534775 3.910382 6.708467 2.638389 2.061961 46 H 4.269347 4.724073 5.534530 2.584232 5.199249 47 H 3.570456 4.463775 6.578594 3.918687 5.949487 48 H 4.662650 3.587969 4.867347 3.297990 5.198508 6 7 8 9 10 6 N 0.000000 7 N 2.276366 0.000000 8 N 4.756344 6.668076 0.000000 9 N 9.686214 11.927002 7.611974 0.000000 10 C 1.326548 1.359445 6.066144 10.699784 0.000000 11 C 2.214351 1.323530 5.790198 11.731141 2.084198 12 C 2.448796 3.604521 3.355224 10.019554 3.477035 13 C 3.235646 4.401658 2.989028 10.030122 4.234641 14 C 4.646947 5.850578 2.474279 10.030975 5.726030 15 C 5.706399 6.880431 3.143426 10.311642 6.727817 16 C 4.903448 6.482957 1.307348 8.873636 6.143622 17 C 6.327207 8.116233 2.311327 7.741296 7.619905 18 C 5.607955 7.601239 1.379016 6.841852 6.932728 19 C 8.763459 11.023369 6.479368 1.149894 9.837729 20 C 6.079053 8.247288 2.457842 5.378430 7.378435 21 C 7.111207 9.265033 3.740342 4.815290 8.378271 22 C 7.856531 10.073644 4.881337 3.495702 9.065370 23 C 7.706763 9.975727 5.088546 2.572895 8.862060 24 C 6.764517 9.038241 4.238792 3.495838 7.921594 25 C 5.890196 8.134181 2.855415 4.816622 7.132979 26 C 3.754258 4.170341 4.446411 11.385123 4.353571 27 C 4.054677 4.345981 5.223782 11.601310 4.430351 28 C 5.054841 4.774070 6.572603 12.929532 5.129303 29 C 5.722024 5.047105 7.236239 13.994600 5.711932 30 C 5.509751 4.885565 6.701956 13.825422 5.646121 31 C 4.588935 4.446888 5.369311 12.584733 5.000520 32 H 2.100521 2.149304 6.759003 10.632824 1.081504 33 H 3.241530 2.153817 6.177182 12.550809 3.146289 34 H 3.384342 5.272092 1.989437 8.202154 4.595234 35 H 5.104062 5.975713 3.324892 10.932113 6.076868 36 H 7.202531 8.981333 3.354975 7.697981 8.478716 37 H 7.526340 9.574157 4.089747 5.619758 8.791020 38 H 8.741909 10.926772 5.843853 3.480506 9.926089 39 H 6.939431 9.185098 4.874442 3.481117 8.008310 40 H 5.329865 7.527168 2.495579 5.631947 6.553226 41 H 3.910426 4.598863 4.983065 10.822348 4.368538 42 H 6.638925 5.727013 8.310908 15.006965 6.484319 43 H 6.303268 5.464370 7.454992 14.720051 6.376733 44 H 3.291309 3.935041 3.919398 10.817690 4.122500 45 H 2.601280 4.220832 2.748927 9.079922 3.814480 46 H 5.617149 7.008650 2.951633 9.575809 6.667906 47 H 6.658926 7.862831 3.443538 10.481727 7.725136 48 H 5.948065 6.802076 4.153151 11.272346 6.809185 11 12 13 14 15 11 C 0.000000 12 C 2.518149 0.000000 13 C 3.404241 1.550441 0.000000 14 C 4.732403 2.538203 1.563270 0.000000 15 C 5.855475 3.902742 2.549138 1.528235 0.000000 16 C 5.418937 2.923008 2.515212 1.500150 2.483850 17 C 7.131507 4.678221 4.788471 3.907558 4.702947 18 C 6.749902 4.323266 4.268461 3.664063 4.341521 19 C 10.752001 8.950836 8.956553 8.912211 9.224641 20 C 7.577227 5.321478 5.293509 4.924160 5.455163 21 C 8.619332 6.415009 6.567898 6.147322 6.737634 22 C 9.563116 7.496559 7.636862 7.343950 7.848396 23 C 9.593073 7.661019 7.658837 7.540755 7.904172 24 C 8.670345 6.774577 6.601433 6.586773 6.848598 25 C 7.622546 5.558779 5.335319 5.223456 5.546435 26 C 3.230203 2.515639 1.519740 2.534782 3.010501 27 C 3.779388 3.587414 2.533294 3.620108 3.667370 28 C 4.356354 4.722989 3.805631 4.769446 4.679884 29 C 4.494125 5.077803 4.348583 5.129141 5.144144 30 C 4.031498 4.383707 3.844136 4.430417 4.698883 31 C 3.372618 3.098633 2.555476 3.132150 3.667266 32 H 3.128351 4.465822 5.142300 6.643354 7.569622 33 H 1.081903 2.839957 3.646327 4.762249 5.880775 34 H 4.593035 2.646874 1.926540 2.488478 3.037483 35 H 4.738690 2.757117 2.164798 1.094112 2.150966 36 H 8.008875 5.616998 5.839853 4.943711 5.714276 37 H 8.842287 6.600663 6.875357 6.320384 7.013327 38 H 10.422255 8.381817 8.611387 8.278883 8.822522 39 H 8.933578 7.211998 6.930271 7.059532 7.195024 40 H 7.024094 5.024329 4.585888 4.590468 4.787094 41 H 4.213025 3.835632 2.731405 3.860818 3.796962 42 H 5.310970 6.124546 5.432033 6.180448 6.112774 43 H 4.586014 5.058956 4.691950 5.108464 5.425810 44 H 2.675661 1.092004 2.189966 2.725582 4.171855 45 H 3.301440 1.092457 2.173397 2.812162 4.205695 46 H 6.128101 4.195399 2.776822 2.165496 1.092583 47 H 6.779135 4.702043 3.504995 2.169961 1.092195 48 H 5.799181 4.235446 2.808169 2.170188 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226713 1.375381 0.000000 19 C 7.732981 6.604932 5.691960 0.000000 20 C 3.590183 2.532406 1.463475 4.228536 0.000000 21 C 4.722947 3.010222 2.498897 3.713522 1.404446 22 C 5.977406 4.391277 3.769077 2.450392 2.425934 23 C 6.326072 5.206873 4.268963 1.423001 2.805535 24 C 5.537008 4.951700 3.760838 2.450111 2.426231 25 C 4.153383 3.776068 2.485048 3.714503 1.403815 26 C 3.855124 6.213854 5.755852 10.337789 6.780120 27 C 4.879888 7.236799 6.582631 10.617115 7.421581 28 C 6.132298 8.524282 7.933957 11.963671 8.802763 29 C 6.573946 8.960016 8.562157 12.989467 9.579201 30 C 5.857460 8.162966 7.950971 12.771450 9.099064 31 C 4.510649 6.795446 6.590175 11.511800 7.759541 32 H 6.987704 8.350982 7.565228 9.855676 7.832622 33 H 5.584604 7.356289 7.145452 11.536326 8.123340 34 H 2.479753 4.236310 3.231743 7.154507 3.844791 35 H 2.115072 4.248111 4.326901 9.799577 5.695763 36 H 3.488313 1.080464 2.219171 6.601159 2.938408 37 H 4.833633 2.704895 2.726206 4.579346 2.163808 38 H 6.867091 5.048055 4.643127 2.673721 3.409271 39 H 6.177784 5.896175 4.631207 2.673647 3.409669 40 H 3.770590 4.056113 2.686959 4.589494 2.152464 41 H 4.911410 7.162934 6.328341 9.881346 6.983514 42 H 7.638967 10.027374 9.640566 14.016188 10.653056 43 H 6.497151 8.706925 8.639952 13.648274 9.860731 44 H 3.173372 4.811278 4.763971 9.727499 5.917011 45 H 2.602460 3.895877 3.488340 8.005550 4.397580 46 H 2.768520 4.831141 4.180364 8.525884 5.055701 47 H 2.706953 4.546046 4.402315 9.387492 5.561194 48 H 3.437352 5.732651 5.396817 10.201692 6.502942 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413009 1.404856 0.000000 24 C 2.789342 2.428565 1.403555 0.000000 25 C 2.415305 2.789611 2.413223 1.384702 0.000000 26 C 8.075849 9.124982 9.076245 7.948334 6.725183 27 C 8.775991 9.696199 9.451222 8.210333 7.109571 28 C 10.157592 11.081738 10.818469 9.559418 8.480169 29 C 10.894409 11.917131 11.782427 10.581268 9.422416 30 C 10.347382 11.466350 11.492741 10.387373 9.143348 31 C 8.985566 10.125047 10.207357 9.151000 7.877342 32 H 8.783267 9.327121 9.005277 8.077167 7.451261 33 H 9.157515 10.194650 10.320425 9.417776 8.288743 34 H 5.203902 6.090637 5.911004 4.758026 3.563245 35 H 6.809882 8.078649 8.404623 7.536393 6.159260 36 H 2.898462 4.226807 5.275157 5.303174 4.311945 37 H 1.085370 2.131099 3.391105 3.874615 3.404305 38 H 2.145931 1.084650 2.159881 3.410878 3.874244 39 H 3.874136 3.411153 2.158708 1.084806 2.147345 40 H 3.397391 3.874114 3.396930 2.142087 1.084529 41 H 8.357618 9.164135 8.786068 7.490685 6.490200 42 H 11.973747 12.987480 12.827020 11.606906 10.468270 43 H 11.059265 12.229764 12.341515 11.285210 10.009923 44 H 6.912474 8.085622 8.400549 7.606830 6.348429 45 H 5.411781 6.482121 6.710866 5.925721 4.734795 46 H 6.400515 7.381737 7.268632 6.120716 4.900607 47 H 6.738028 7.886759 8.054854 7.105602 5.807844 48 H 7.803954 8.900794 8.904184 7.793820 6.519297 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408522 1.386510 0.000000 29 C 2.829094 2.431997 1.386586 0.000000 30 C 2.446435 2.789020 2.382201 1.390803 0.000000 31 C 1.395559 2.379867 2.720608 2.394699 1.385384 32 H 5.270242 5.155225 5.790335 6.475172 6.561595 33 H 3.239561 3.965986 4.348417 4.152403 3.448964 34 H 3.190559 3.605769 4.991484 5.875478 5.632445 35 H 2.738985 4.012389 4.964222 5.022856 4.076174 36 H 7.258068 8.306892 9.587681 9.987602 9.141397 37 H 8.387275 9.224746 10.589089 11.210934 10.541288 38 H 10.113497 10.730095 12.116561 12.920858 12.423168 39 H 8.165568 8.244503 9.545176 10.661843 10.608644 40 H 5.882981 6.150554 7.503931 8.500007 8.314958 41 H 2.149367 1.082541 2.147426 3.406387 3.871432 42 H 3.912611 3.407819 2.148997 1.083723 2.163929 43 H 3.413108 3.872399 3.379952 2.163964 1.083936 44 H 2.836611 4.103837 5.062602 5.125159 4.175387 45 H 3.455643 4.440502 5.670914 6.125082 5.454013 46 H 3.357598 3.690836 4.797854 5.524063 5.309037 47 H 4.011844 4.720919 5.648979 5.994137 5.455252 48 H 2.671420 3.165295 3.930882 4.286824 3.932713 31 32 33 34 35 31 C 0.000000 32 H 5.992232 0.000000 33 H 2.921391 4.162218 0.000000 34 H 4.430166 5.228367 5.157044 0.000000 35 H 2.810533 7.074099 4.527619 3.499519 0.000000 36 H 7.777326 9.182974 8.214676 5.276685 5.188191 37 H 9.160910 9.270561 9.286374 5.752313 6.831160 38 H 11.067544 10.168249 11.038285 7.127019 8.952414 39 H 9.445386 8.054968 9.740376 5.016910 8.070539 40 H 7.104529 6.894832 7.693648 2.720394 5.607748 41 H 3.369390 4.936802 4.631353 3.169067 4.498752 42 H 3.388696 7.175690 4.913396 6.929306 6.028632 43 H 2.136618 7.314425 3.797900 6.553449 4.553490 44 H 2.910614 5.169186 2.591228 3.587496 2.495739 45 H 4.138672 4.678687 3.749192 2.458183 3.186666 46 H 4.313426 7.396347 6.329551 2.594770 3.060715 47 H 4.467779 8.582765 6.731229 3.865374 2.512354 48 H 3.138822 7.665132 5.715984 3.690770 2.475730 36 37 38 39 40 36 H 0.000000 37 H 2.232583 0.000000 38 H 4.672654 2.455095 0.000000 39 H 6.326041 4.959388 4.306412 0.000000 40 H 4.797558 4.301242 4.958757 2.472243 0.000000 41 H 8.238147 8.917514 10.220724 7.420027 5.481367 42 H 11.050454 12.293700 13.995797 11.648830 9.527628 43 H 9.631761 11.168188 13.153534 11.560788 9.227315 44 H 5.670332 6.937621 8.908327 8.128005 5.892277 45 H 4.787214 5.591104 7.338605 6.452995 4.356830 46 H 5.856530 6.833564 8.401103 6.353909 4.040188 47 H 5.455849 6.915131 8.805349 7.532926 5.175653 48 H 6.741174 8.084699 9.887152 8.060606 5.688775 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954904 2.522271 0.000000 44 H 4.575086 6.129735 4.641841 0.000000 45 H 4.490491 7.181906 6.122150 1.771909 0.000000 46 H 3.503893 6.486353 6.153894 4.706027 4.368677 47 H 4.871912 6.913091 6.052254 4.830710 4.889860 48 H 3.490986 5.188748 4.654712 4.425441 4.771991 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398673 0.0703472 0.0647040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2937828408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000484 0.000189 -0.000269 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1315 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2781 2666. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902440 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012560 -0.000007945 -0.000067414 2 9 -0.000001498 0.000002594 0.000001271 3 9 -0.000000791 -0.000001653 -0.000002978 4 8 -0.000046942 -0.000048631 0.000066823 5 7 -0.000143918 0.000226016 0.000198890 6 7 0.000035408 -0.000069018 -0.000120825 7 7 0.000007290 -0.000011112 -0.000017803 8 7 0.000001609 0.000035673 0.000029175 9 7 0.030595902 -0.020910139 0.029107939 10 6 0.000006858 -0.000016242 -0.000026757 11 6 0.000005480 -0.000018420 -0.000026902 12 6 0.000013012 -0.000069953 -0.000115023 13 6 0.000023277 -0.000016139 0.000000835 14 6 -0.000026436 0.000000167 -0.000085594 15 6 -0.000027743 0.000011727 -0.000008452 16 6 -0.000039879 0.000038755 -0.000011989 17 6 0.000050279 -0.000026462 -0.000000292 18 6 -0.000075273 0.000026308 -0.000009011 19 6 -0.029759267 0.020344790 -0.028318803 20 6 0.000133787 -0.000081518 0.000115314 21 6 -0.000089535 0.000095071 -0.000229012 22 6 0.000597425 -0.000235787 -0.000199329 23 6 -0.001014136 0.000696744 -0.000983705 24 6 -0.000121354 -0.000089369 0.000662288 25 6 -0.000218304 0.000121225 -0.000069627 26 6 0.000105074 -0.000001890 0.000011051 27 6 -0.000030038 -0.000045626 -0.000020011 28 6 -0.000004689 0.000000594 0.000000362 29 6 -0.000000145 0.000000580 -0.000000269 30 6 -0.000004342 -0.000000880 0.000000391 31 6 0.000022386 0.000031681 0.000011241 32 1 -0.000001056 0.000003659 0.000002512 33 1 -0.000007572 0.000015746 0.000024792 34 1 -0.000003995 0.000005316 0.000017474 35 1 0.000009135 0.000024639 0.000023376 36 1 0.000008460 0.000003369 0.000000265 37 1 -0.000020912 0.000011224 -0.000018323 38 1 0.000001374 -0.000004347 0.000024048 39 1 0.000022996 -0.000009643 -0.000005382 40 1 -0.000018607 0.000010025 -0.000015049 41 1 0.000002175 0.000005442 0.000002522 42 1 -0.000003317 -0.000001413 -0.000000839 43 1 -0.000000986 0.000001766 0.000001059 44 1 -0.000059694 -0.000090333 0.000039778 45 1 0.000092674 0.000046920 0.000011232 46 1 -0.000005497 -0.000005799 0.000007697 47 1 -0.000005981 0.000005079 -0.000004036 48 1 0.000009867 -0.000002792 -0.000002912 ------------------------------------------------------------------- Cartesian Forces: Max 0.030595902 RMS 0.005480966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122397 RMS 0.002924055 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314918 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 -0.00004 0.00000 -0.00004 -0.00004 3.29231 R2 3.23553 0.00007 0.00000 0.00007 0.00007 3.23560 R3 2.56945 0.00000 0.00000 0.00000 0.00000 2.56945 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66519 -0.00000 0.00000 -0.00000 -0.00000 2.66519 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R9 2.73371 0.00000 0.00000 0.00000 0.00000 2.73372 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50681 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92991 0.00000 0.00000 0.00000 0.00000 2.92991 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88795 0.00000 0.00000 0.00000 0.00000 2.88795 R24 2.83487 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63797 R44 2.63722 0.00000 0.00000 0.00000 0.00000 2.63723 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85578 -0.00001 0.00000 -0.00001 -0.00001 1.85577 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12165 0.00001 0.00000 0.00001 0.00001 2.12165 A5 2.24239 -0.00001 0.00000 -0.00001 -0.00001 2.24238 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77569 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02240 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13695 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A14 2.21358 0.00000 0.00000 0.00000 0.00000 2.21358 A15 1.96398 0.00001 0.00000 0.00001 0.00001 1.96398 A16 1.88170 -0.00001 0.00000 -0.00001 -0.00001 1.88170 A17 1.88123 0.00001 0.00000 0.00001 0.00001 1.88124 A18 1.93293 0.00000 0.00000 0.00000 0.00000 1.93293 A19 1.90974 -0.00001 0.00000 -0.00001 -0.00001 1.90972 A20 1.89221 -0.00000 0.00000 -0.00000 -0.00000 1.89221 A21 1.91487 0.00000 0.00000 0.00000 0.00000 1.91487 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A24 1.90603 -0.00001 0.00000 -0.00001 -0.00001 1.90602 A25 1.92058 0.00001 0.00000 0.00001 0.00001 1.92059 A26 1.93031 0.00001 0.00000 0.00001 0.00001 1.93032 A27 1.93877 0.00001 0.00000 0.00001 0.00001 1.93877 A28 1.92619 -0.00001 0.00000 -0.00002 -0.00002 1.92617 A29 1.88138 0.00000 0.00000 0.00000 0.00000 1.88139 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90410 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A32 1.88867 0.00000 0.00000 0.00000 0.00000 1.88868 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89367 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88836 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14103 0.00002 0.00000 0.00002 0.00002 2.14105 A41 2.15472 -0.00001 0.00000 -0.00001 -0.00001 2.15471 A42 1.93210 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99136 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07476 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09754 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09178 0.00003 0.00000 0.00004 0.00004 2.09181 A66 2.10471 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 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-0.00001 -0.00001 -3.13352 D12 -3.05390 0.00006 0.00000 0.00007 0.00007 -3.05383 D13 0.10524 0.00007 0.00000 0.00007 0.00007 0.10531 D14 -1.42108 0.00010 0.00000 0.00011 0.00011 -1.42097 D15 2.72546 0.00010 0.00000 0.00011 0.00011 2.72557 D16 0.68616 0.00010 0.00000 0.00011 0.00011 0.68627 D17 1.61314 0.00002 0.00000 0.00002 0.00002 1.61317 D18 -0.52350 0.00002 0.00000 0.00002 0.00002 -0.52348 D19 -2.56280 0.00002 0.00000 0.00002 0.00002 -2.56278 D20 -0.00371 -0.00000 0.00000 -0.00001 -0.00001 -0.00372 D21 3.12863 -0.00001 0.00000 -0.00001 -0.00001 3.12862 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13380 0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00656 0.00001 0.00000 0.00001 0.00001 0.00657 D25 3.12966 0.00000 0.00000 0.00001 0.00001 3.12967 D26 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D27 3.13999 0.00001 0.00000 0.00001 0.00001 3.14000 D28 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13233 0.00010 0.00000 0.00011 0.00011 1.13244 D31 -3.03700 0.00009 0.00000 0.00010 0.00010 -3.03690 D32 -0.91505 0.00010 0.00000 0.00010 0.00010 -0.91495 D33 -3.04336 0.00010 0.00000 0.00010 0.00010 -3.04326 D34 -0.92950 0.00009 0.00000 0.00009 0.00009 -0.92941 D35 1.19244 0.00009 0.00000 0.00010 0.00010 1.19253 D36 -0.95847 0.00009 0.00000 0.00010 0.00010 -0.95837 D37 1.15539 0.00008 0.00000 0.00009 0.00009 1.15547 D38 -3.00586 0.00009 0.00000 0.00009 0.00009 -3.00576 D39 -1.00638 -0.00001 0.00000 -0.00001 -0.00001 -1.00639 D40 1.13237 -0.00000 0.00000 -0.00000 -0.00000 1.13237 D41 -3.09156 -0.00001 0.00000 -0.00001 -0.00001 -3.09157 D42 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D43 -0.97429 0.00000 0.00000 0.00000 0.00000 -0.97429 D44 1.08497 -0.00000 0.00000 -0.00000 -0.00000 1.08496 D45 1.05411 -0.00001 0.00000 -0.00001 -0.00001 1.05410 D46 -3.09033 -0.00001 0.00000 -0.00001 -0.00001 -3.09033 D47 -1.03107 -0.00001 0.00000 -0.00001 -0.00001 -1.03108 D48 -0.00728 0.00003 0.00000 0.00003 0.00003 -0.00725 D49 -3.11636 0.00003 0.00000 0.00003 0.00003 -3.11633 D50 2.07078 0.00004 0.00000 0.00004 0.00004 2.07082 D51 -1.03830 0.00004 0.00000 0.00004 0.00004 -1.03826 D52 -2.10501 0.00004 0.00000 0.00004 0.00004 -2.10497 D53 1.06910 0.00003 0.00000 0.00004 0.00004 1.06914 D54 1.01848 0.00000 0.00000 0.00000 0.00000 1.01848 D55 3.11491 0.00000 0.00000 0.00000 0.00000 3.11491 D56 -1.07455 0.00000 0.00000 0.00000 0.00000 -1.07454 D57 -1.12187 0.00001 0.00000 0.00001 0.00001 -1.12186 D58 0.97457 0.00001 0.00000 0.00001 0.00001 0.97458 D59 3.06829 0.00001 0.00000 0.00001 0.00001 3.06831 D60 3.09004 0.00001 0.00000 0.00001 0.00001 3.09004 D61 -1.09671 0.00000 0.00000 0.00000 0.00000 -1.09671 D62 0.99701 0.00001 0.00000 0.00001 0.00001 0.99702 D63 2.26907 0.00003 0.00000 0.00003 0.00003 2.26911 D64 -0.87566 0.00002 0.00000 0.00003 0.00003 -0.87563 D65 -1.86639 0.00003 0.00000 0.00004 0.00004 -1.86636 D66 1.27206 0.00003 0.00000 0.00003 0.00003 1.27209 D67 0.21430 0.00004 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0.00283 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.12802 -0.00000 0.00000 -0.00000 -0.00000 -3.12802 D88 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D89 3.14007 0.00000 0.00000 0.00000 0.00000 3.14008 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D92 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D93 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D95 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D96 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11616 -0.00000 0.00000 -0.00000 -0.00000 -3.11616 D102 0.02302 -0.00001 0.00000 -0.00001 -0.00001 0.02301 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D105 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D106 3.11613 0.00000 0.00000 0.00000 0.00000 3.11614 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D108 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D109 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D118 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D119 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D120 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02104 D124 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13872 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031570 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.550948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898687 8.116778 6.742505 2 9 0 -1.889611 10.876288 2.934970 3 9 0 2.410132 9.411000 -0.036376 4 8 0 1.158001 8.359689 4.468262 5 7 0 1.096768 11.265174 4.973559 6 7 0 2.328138 11.019688 5.492889 7 7 0 2.363988 12.874150 4.173220 8 7 0 -0.470844 7.313988 6.520960 9 7 0 3.595285 3.989356 12.067737 10 6 0 3.040218 12.015103 4.981204 11 6 0 1.143351 12.362805 4.190714 12 6 0 -0.009313 10.357324 5.185933 13 6 0 0.017999 9.150018 4.213547 14 6 0 -1.283786 8.305921 4.404992 15 6 0 -1.282785 7.079457 3.493242 16 6 0 -1.427642 7.886104 5.838001 17 6 0 -2.152709 7.395101 8.104246 18 6 0 -0.858580 7.031113 7.813766 19 6 0 2.831789 4.511271 11.340768 20 6 0 0.085279 6.387644 8.728666 21 6 0 -0.215415 6.228360 10.091163 22 6 0 0.678145 5.613904 10.950166 23 6 0 1.907601 5.142749 10.460944 24 6 0 2.221250 5.299166 9.102134 25 6 0 1.317807 5.914435 8.251846 26 6 0 0.132054 9.639036 2.779161 27 6 0 1.231934 9.288285 1.994356 28 6 0 1.336501 9.767114 0.697360 29 6 0 0.382008 10.596811 0.128881 30 6 0 -0.716602 10.957895 0.901544 31 6 0 -0.818815 10.478652 2.197372 32 1 0 4.091231 12.126085 5.210783 33 1 0 0.271429 12.748077 3.679021 34 1 0 0.997036 7.912863 5.319202 35 1 0 -2.135813 8.942355 4.147919 36 1 0 -2.703075 7.266176 9.025046 37 1 0 -1.155292 6.597777 10.488920 38 1 0 0.436070 5.498251 12.001127 39 1 0 3.170183 4.935382 8.722634 40 1 0 1.558239 6.029741 7.200602 41 1 0 2.000317 8.644877 2.403634 42 1 0 0.499221 10.951234 -0.888518 43 1 0 -1.491378 11.609250 0.513760 44 1 0 -0.934703 10.925621 5.071193 45 1 0 0.048415 9.996012 6.215294 46 1 0 -0.409663 6.455263 3.697641 47 1 0 -2.181984 6.480007 3.651330 48 1 0 -1.253051 7.379663 2.442635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809412 0.000000 3 F 8.706996 5.428052 0.000000 4 O 4.657027 4.239362 4.792165 0.000000 5 N 5.385650 3.636693 5.501121 2.949732 0.000000 6 N 6.108038 4.934868 5.759112 3.081343 1.358764 7 N 7.545169 4.859817 5.451260 4.682074 2.198907 8 N 2.566706 5.249972 7.462984 2.821382 4.523685 9 N 9.357638 12.685478 13.315718 9.099021 10.464582 10 C 7.319134 5.457764 5.688099 4.143417 2.083135 11 C 6.393626 3.603538 5.309065 4.012752 1.349003 12 C 3.973845 2.978536 5.832817 2.422440 1.446620 13 C 3.996282 2.872932 4.883877 1.410356 2.493039 14 C 2.847393 3.022379 5.881494 2.443198 3.840246 15 C 3.774239 3.885335 5.615330 2.923542 5.037245 16 C 1.742214 4.193113 7.180677 2.964122 4.305580 17 C 1.712204 6.237732 9.547413 5.011149 5.944558 18 C 2.547215 6.296907 8.830236 4.126029 5.460535 19 C 8.184257 11.552596 12.394536 8.052529 9.442820 20 C 3.979798 7.590456 9.558848 4.815676 6.238128 21 C 4.688239 8.695819 10.935709 6.168132 7.299397 22 C 6.063210 9.926198 11.752524 7.055825 8.236014 23 C 6.765504 10.194733 11.343025 6.842722 8.261534 24 C 6.302424 9.275633 10.022735 5.654208 7.341855 25 C 4.990716 7.948376 9.061664 4.507806 6.279047 26 C 5.216393 2.375331 3.628895 2.354222 2.896616 27 C 6.401514 3.626369 2.350974 2.643477 3.577990 28 C 7.563346 4.079824 1.348284 4.028947 4.537349 29 C 7.788038 3.621118 2.355152 4.943390 4.942519 30 C 6.852027 2.348922 3.612346 4.794402 4.468113 31 C 5.528341 1.359694 4.068858 3.681678 3.463422 32 H 8.202419 6.520106 6.142511 4.831243 3.124780 33 H 6.394020 2.954200 5.432707 4.546082 2.134482 34 H 4.152593 4.774848 5.737897 0.974506 3.371558 35 H 2.827619 2.296074 6.196254 3.360257 4.065310 36 H 2.443723 7.126265 10.623301 6.071899 6.844365 37 H 4.402547 8.712464 11.463347 6.686103 7.568063 38 H 6.755028 10.794780 12.810464 8.090307 9.114858 39 H 7.132558 9.715603 9.865551 5.820175 7.643356 40 H 4.942648 7.319310 8.033211 3.613105 5.708103 41 H 6.565434 4.515866 2.590085 2.248003 3.779798 42 H 8.821136 4.509013 2.598085 5.987086 5.900811 43 H 7.278402 2.560875 4.511843 5.763414 5.167852 44 H 3.813151 2.340456 6.290409 3.365552 2.061965 45 H 3.534810 3.910416 6.708451 2.638343 2.061971 46 H 4.269317 4.724126 5.534483 2.584234 5.199283 47 H 3.570440 4.463847 6.578557 3.918683 5.949481 48 H 4.662653 3.588033 4.867312 3.297997 5.198501 6 7 8 9 10 6 N 0.000000 7 N 2.276366 0.000000 8 N 4.756410 6.668100 0.000000 9 N 9.708751 11.949019 7.638934 0.000000 10 C 1.326549 1.359444 6.066209 10.720992 0.000000 11 C 2.214350 1.323532 5.790183 11.754748 2.084197 12 C 2.448801 3.604520 3.355175 10.045066 3.477037 13 C 3.235603 4.401642 2.989001 10.055730 4.234598 14 C 4.646940 5.850530 2.474294 10.057621 5.726000 15 C 5.706380 6.880392 3.143459 10.337614 6.727778 16 C 4.903502 6.482944 1.307369 8.900790 6.143656 17 C 6.327306 8.116249 2.311287 7.768384 7.619994 18 C 5.608063 7.601290 1.379023 6.869168 6.932835 19 C 8.764179 11.024079 6.480212 1.176353 9.838444 20 C 6.079185 8.247385 2.457916 5.405675 7.378579 21 C 7.111302 9.265091 3.740345 4.841634 8.378379 22 C 7.856643 10.073740 4.881426 3.521055 9.065497 23 C 7.706934 9.975887 5.088689 2.600072 8.862258 24 C 6.764794 9.038526 4.239025 3.521133 7.921905 25 C 5.890350 8.134330 2.855518 4.842918 7.133159 26 C 3.754106 4.170240 4.446392 11.410105 4.353402 27 C 4.054523 4.345967 5.223739 11.624848 4.430203 28 C 5.054640 4.773993 6.572567 12.952609 5.129077 29 C 5.721785 5.046900 7.236225 14.018555 5.711626 30 C 5.509511 4.885277 6.701962 13.850516 5.645796 31 C 4.588733 4.446642 5.369320 12.610288 5.000255 32 H 2.100523 2.149303 6.759095 10.652236 1.081504 33 H 3.241527 2.153818 6.177128 12.575125 3.146288 34 H 3.384429 5.272210 1.989358 8.227243 4.595346 35 H 5.104029 5.975606 3.324910 10.959069 6.076796 36 H 7.202644 8.981354 3.354935 7.724303 8.478819 37 H 7.526480 9.574250 4.089759 5.644865 8.791169 38 H 8.742045 10.926888 5.843939 3.501691 9.926242 39 H 6.939674 9.185378 4.874650 3.502198 8.008598 40 H 5.329972 7.527298 2.495673 5.657007 6.553362 41 H 3.910332 4.598962 4.982999 10.844938 4.368488 42 H 6.638674 5.726794 8.310894 15.030566 6.483990 43 H 6.303017 5.464016 7.455013 14.745552 6.376374 44 H 3.291323 3.935033 3.919296 10.843624 4.122507 45 H 2.601330 4.220856 2.748875 9.105564 3.814524 46 H 5.617156 7.008668 2.951657 9.600980 6.667911 47 H 6.658922 7.862779 3.443588 10.507906 7.725105 48 H 5.948003 6.802006 4.153179 11.297926 6.809096 11 12 13 14 15 11 C 0.000000 12 C 2.518144 0.000000 13 C 3.404253 1.550441 0.000000 14 C 4.732358 2.538189 1.563264 0.000000 15 C 5.855456 3.902736 2.549138 1.528235 0.000000 16 C 5.418894 2.922974 2.515195 1.500152 2.483859 17 C 7.131467 4.678190 4.788450 3.907570 4.702952 18 C 6.749901 4.323244 4.268457 3.664107 4.341568 19 C 10.752705 8.951546 8.957269 8.913042 9.225452 20 C 7.577273 5.321490 5.293537 4.924255 5.455260 21 C 8.619336 6.414990 6.567872 6.147375 6.737671 22 C 9.563172 7.496600 7.636879 7.344075 7.848491 23 C 9.593178 7.661076 7.658902 7.540900 7.904320 24 C 8.670577 6.774732 6.601640 6.587032 6.848895 25 C 7.622644 5.558806 5.335387 5.223579 5.546591 26 C 3.230189 2.515647 1.519741 2.534783 3.010503 27 C 3.779486 3.587437 2.533292 3.620090 3.667341 28 C 4.356425 4.723013 3.805631 4.769436 4.679863 29 C 4.494092 5.077821 4.348587 5.129149 5.144146 30 C 4.031357 4.383713 3.844142 4.430442 4.698909 31 C 3.372468 3.098631 2.555482 3.132179 3.667298 32 H 3.128350 4.465825 5.142244 6.643325 7.569574 33 H 1.081902 2.839948 3.646364 4.762193 5.880761 34 H 4.593133 2.646863 1.926535 2.488458 3.037479 35 H 4.738589 2.757102 2.164795 1.094113 2.150964 36 H 8.008831 5.616968 5.839831 4.943718 5.714275 37 H 8.842324 6.600691 6.875380 6.320479 7.013400 38 H 10.422327 8.381874 8.611422 8.279021 8.822629 39 H 8.933810 7.212136 6.930461 7.059774 7.195313 40 H 7.024191 5.024349 4.585953 4.590593 4.787258 41 H 4.213198 3.835659 2.731398 3.860784 3.796912 42 H 5.310936 6.124565 5.432037 6.180457 6.112776 43 H 4.585808 5.058957 4.691958 5.108499 5.425850 44 H 2.675639 1.092004 2.189968 2.725530 4.171818 45 H 3.301441 1.092457 2.173389 2.812181 4.205705 46 H 6.128133 4.195398 2.776825 2.165495 1.092584 47 H 6.779092 4.702030 3.504992 2.169960 1.092195 48 H 5.799157 4.235449 2.808176 2.170193 1.093061 16 17 18 19 20 16 C 0.000000 17 C 2.429542 0.000000 18 C 2.226767 1.375367 0.000000 19 C 7.733867 6.605813 5.692817 0.000000 20 C 3.590300 2.532481 1.463545 4.229323 0.000000 21 C 4.723029 3.010354 2.498922 3.714210 1.404346 22 C 5.977580 4.391544 3.769219 2.450826 2.425949 23 C 6.326251 5.207037 4.269102 1.423719 2.805603 24 C 5.537258 4.951792 3.760969 2.450514 2.426239 25 C 4.153507 3.776062 2.485065 3.715164 1.403713 26 C 3.855117 6.213850 5.755855 10.338455 6.780144 27 C 4.879863 7.236762 6.582599 10.617665 7.421554 28 C 6.132281 8.524259 7.933935 11.964192 8.802741 29 C 6.573950 8.960033 8.562168 12.990058 9.579218 30 C 5.857481 8.163016 7.951012 12.772135 9.099124 31 C 4.510671 6.795493 6.590220 11.512525 7.759609 32 H 6.987761 8.351116 7.565375 9.856383 7.832806 33 H 5.584516 7.356182 7.145398 11.537017 8.123341 34 H 2.479704 4.236207 3.231663 7.155166 3.844742 35 H 2.115076 4.248153 4.326962 9.800441 5.695879 36 H 3.488308 1.080461 2.219147 6.602029 2.938465 37 H 4.833737 2.705039 2.726218 4.579953 2.163716 38 H 6.867269 5.048316 4.643251 2.673887 3.409263 39 H 6.178015 5.896253 4.631314 2.673762 3.409653 40 H 3.770710 4.056097 2.686956 4.590060 2.152367 41 H 4.911366 7.162859 6.328274 9.881822 6.983444 42 H 7.638971 10.027394 9.640577 14.016755 10.653071 43 H 6.497186 8.707003 8.640015 13.648999 9.860816 44 H 3.173270 4.811187 4.763895 9.728201 5.916984 45 H 2.602462 3.895873 3.488320 8.006249 4.397580 46 H 2.768524 4.831115 4.180385 8.526635 5.055764 47 H 2.706967 4.546066 4.402384 9.388359 5.561326 48 H 3.437364 5.732666 5.396864 10.202468 6.503031 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404595 0.000000 24 C 2.789071 2.428056 1.403284 0.000000 25 C 2.415038 2.789340 2.413187 1.384830 0.000000 26 C 8.075818 9.124978 9.076286 7.948534 6.725247 27 C 8.775890 9.696097 9.451196 8.210501 7.109601 28 C 10.157498 11.081634 10.818433 9.559580 8.480197 29 C 10.894372 11.917099 11.782434 10.581451 9.422469 30 C 10.347405 11.466402 11.492802 10.387582 9.143427 31 C 8.985601 10.125121 10.207440 9.151219 7.877429 32 H 8.783421 9.327281 9.005522 8.077516 7.451479 33 H 9.157472 10.194674 10.320492 9.417974 8.288806 34 H 5.203768 6.090538 5.911021 4.758223 3.563287 35 H 6.809981 8.078831 8.404790 7.536648 6.159384 36 H 2.898641 4.227143 5.275328 5.303211 4.311906 37 H 1.085379 2.131255 3.391048 3.874352 3.404067 38 H 2.146032 1.084664 2.159618 3.410376 3.873987 39 H 3.873879 3.410651 2.158433 1.084819 2.147436 40 H 3.397152 3.873850 3.396857 2.142229 1.084535 41 H 8.357459 9.163959 8.785997 7.490827 6.490202 42 H 11.973707 12.987438 12.827016 11.607083 10.468318 43 H 11.059327 12.229864 12.341603 11.285430 10.010016 44 H 6.912433 8.085662 8.400578 7.606938 6.348412 45 H 5.411762 6.482163 6.710908 5.925826 4.734783 46 H 6.400495 7.381756 7.268746 6.121013 4.900758 47 H 6.738113 7.886918 8.055049 7.105921 5.808025 48 H 7.803984 8.900871 8.904312 7.794110 6.519443 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408524 1.386510 0.000000 29 C 2.829097 2.431997 1.386586 0.000000 30 C 2.446437 2.789019 2.382201 1.390803 0.000000 31 C 1.395560 2.379866 2.720608 2.394701 1.385385 32 H 5.270036 5.155007 5.790014 6.474776 6.561209 33 H 3.239647 3.966211 4.348657 4.152549 3.448961 34 H 3.190560 3.605768 4.991483 5.875480 5.632449 35 H 2.738993 4.012383 4.964227 5.022879 4.076213 36 H 7.258065 8.306854 9.587660 9.987623 9.141453 37 H 8.387306 9.224711 10.589069 11.210975 10.541388 38 H 10.113515 10.730015 12.116481 12.920853 12.423249 39 H 8.165750 8.244653 9.545316 10.662002 10.608828 40 H 5.883040 6.150576 7.503951 8.500052 8.315031 41 H 2.149367 1.082541 2.147426 3.406386 3.871431 42 H 3.912613 3.407819 2.148997 1.083724 2.163930 43 H 3.413110 3.872398 3.379951 2.163964 1.083936 44 H 2.836668 4.103914 5.062699 5.125260 4.175474 45 H 3.455639 4.440486 5.670904 6.125085 5.454027 46 H 3.357599 3.690803 4.797826 5.524057 5.309055 47 H 4.011846 4.720892 5.648959 5.994145 5.455286 48 H 2.671428 3.165270 3.930863 4.286830 3.932745 31 32 33 34 35 31 C 0.000000 32 H 5.991931 0.000000 33 H 2.921336 4.162218 0.000000 34 H 4.430171 5.228483 5.157130 0.000000 35 H 2.810574 7.074029 4.527493 3.499500 0.000000 36 H 7.777376 9.183132 8.214553 5.276581 5.188230 37 H 9.161014 9.270756 9.286358 5.752213 6.831307 38 H 11.067644 10.168440 11.038321 7.126932 8.952615 39 H 9.445581 8.055287 9.740586 5.017102 8.070777 40 H 7.104612 6.894987 7.693728 2.720435 5.607871 41 H 3.369389 4.936681 4.631622 3.169062 4.498732 42 H 3.388698 7.175255 4.913548 6.929308 6.028656 43 H 2.136619 7.314005 3.797801 6.553454 4.553541 44 H 2.910680 5.169198 2.591185 3.587454 2.495685 45 H 4.138687 4.678741 3.749170 2.458123 3.186704 46 H 4.313452 7.396341 6.329592 2.594775 3.060714 47 H 4.467816 8.582733 6.731173 3.865364 2.512347 48 H 3.138860 7.665018 5.715991 3.690776 2.475735 36 37 38 39 40 36 H 0.000000 37 H 2.232782 0.000000 38 H 4.672991 2.455231 0.000000 39 H 6.326074 4.959139 4.305892 0.000000 40 H 4.797517 4.301041 4.958506 2.472360 0.000000 41 H 8.238071 8.917417 10.220567 7.420155 5.481357 42 H 11.050480 12.293742 13.995784 11.648981 9.527669 43 H 9.631848 11.168332 13.153668 11.560981 9.227402 44 H 5.670240 6.937626 8.908386 8.128104 5.892265 45 H 4.787213 5.591135 7.338664 6.453074 4.356800 46 H 5.856497 6.833575 8.401132 6.354203 4.040352 47 H 5.455861 6.915244 8.805519 7.533238 5.175842 48 H 6.741186 8.084776 9.887244 8.060887 5.688927 41 42 43 44 45 41 H 0.000000 42 H 4.290785 0.000000 43 H 4.954903 2.522272 0.000000 44 H 4.575151 6.129841 4.641922 0.000000 45 H 4.490461 7.181910 6.122172 1.771908 0.000000 46 H 3.503835 6.486346 6.153924 4.705997 4.368674 47 H 4.871862 6.913100 6.052306 4.830652 4.889875 48 H 3.490943 5.188753 4.654757 4.425435 4.772006 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397144 0.0702964 0.0646517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4156245569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3405 1973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2117 324. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977068 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011377 -0.000039665 0.000010234 2 9 -0.000000767 0.000000418 0.000002766 3 9 -0.000003475 -0.000000962 -0.000000752 4 8 -0.000054484 -0.000054993 0.000077757 5 7 -0.000144263 0.000222910 0.000197903 6 7 0.000037445 -0.000069936 -0.000119646 7 7 0.000003178 -0.000012726 -0.000017704 8 7 0.000013274 0.000028701 0.000004926 9 7 -0.010066663 0.006883884 -0.009582477 10 6 0.000006018 -0.000018165 -0.000025135 11 6 0.000005785 -0.000015116 -0.000028708 12 6 0.000015550 -0.000065836 -0.000114858 13 6 0.000032907 -0.000009315 0.000001209 14 6 -0.000028577 0.000005740 -0.000089609 15 6 -0.000029646 0.000002438 -0.000004188 16 6 0.000028200 0.000004004 0.000011801 17 6 -0.000017152 0.000002657 -0.000000871 18 6 0.000026232 -0.000010265 0.000003036 19 6 0.009799186 -0.006695234 0.009320424 20 6 -0.000041627 0.000028799 -0.000037188 21 6 0.000030763 -0.000033826 0.000074925 22 6 -0.000193054 0.000079206 0.000065941 23 6 0.000335992 -0.000230748 0.000322733 24 6 0.000042691 0.000030799 -0.000218556 25 6 0.000075574 -0.000033589 0.000024042 26 6 0.000101546 -0.000002707 0.000007386 27 6 -0.000028968 -0.000046898 -0.000018152 28 6 -0.000001762 -0.000000360 -0.000000755 29 6 -0.000001630 0.000001035 0.000000662 30 6 -0.000003143 -0.000001355 0.000000079 31 6 0.000021525 0.000032161 0.000011379 32 1 -0.000001347 0.000003378 0.000002592 33 1 -0.000007774 0.000015968 0.000024740 34 1 0.000008196 0.000013228 0.000002970 35 1 0.000008977 0.000024200 0.000025294 36 1 0.000001529 0.000006230 0.000004129 37 1 0.000007531 -0.000008361 0.000006327 38 1 0.000003502 0.000002370 -0.000007620 39 1 -0.000006505 0.000001992 -0.000000104 40 1 0.000006499 -0.000005563 0.000004145 41 1 0.000002241 0.000005673 0.000001367 42 1 -0.000003407 -0.000001416 -0.000000601 43 1 -0.000000901 0.000001570 0.000001348 44 1 -0.000059617 -0.000090066 0.000039727 45 1 0.000093982 0.000049625 0.000012436 46 1 -0.000006112 -0.000005047 0.000007468 47 1 -0.000005043 0.000004621 -0.000005432 48 1 0.000008972 0.000000541 0.000002610 ------------------------------------------------------------------- Cartesian Forces: Max 0.010066663 RMS 0.001804469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510613 RMS 0.000962708 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315973 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 0.00001 0.00000 0.00004 0.00004 3.29235 R2 3.23560 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56945 0.00000 0.00000 0.00000 0.00000 2.56945 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66519 0.00000 0.00000 0.00000 0.00000 2.66519 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R9 2.73372 -0.00000 0.00000 -0.00001 -0.00001 2.73371 R10 2.50681 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50111 -0.00000 0.00000 -0.00001 -0.00001 2.50111 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92991 0.00000 0.00000 0.00001 0.00001 2.92992 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88795 -0.00000 0.00000 -0.00000 -0.00000 2.88794 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06757 0.00000 0.00000 0.00000 0.00000 2.06758 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61406 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65234 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63723 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85577 0.00000 0.00000 0.00001 0.00001 1.85578 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12165 0.00000 0.00000 0.00001 0.00001 2.12166 A5 2.24238 -0.00001 0.00000 -0.00003 -0.00003 2.24234 A6 1.77569 -0.00000 0.00000 -0.00000 -0.00000 1.77569 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02240 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13694 -0.00000 0.00000 -0.00001 -0.00001 2.13694 A14 2.21358 0.00000 0.00000 0.00001 0.00001 2.21359 A15 1.96398 0.00000 0.00000 0.00001 0.00001 1.96399 A16 1.88170 -0.00001 0.00000 -0.00002 -0.00002 1.88167 A17 1.88124 0.00001 0.00000 0.00003 0.00003 1.88127 A18 1.93293 0.00000 0.00000 0.00001 0.00001 1.93294 A19 1.90972 -0.00001 0.00000 -0.00002 -0.00002 1.90970 A20 1.89221 -0.00000 0.00000 -0.00001 -0.00001 1.89220 A21 1.91487 -0.00000 0.00000 -0.00000 -0.00000 1.91487 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92668 A23 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A24 1.90602 -0.00000 0.00000 -0.00001 -0.00001 1.90601 A25 1.92059 0.00001 0.00000 0.00003 0.00003 1.92062 A26 1.93032 -0.00001 0.00000 -0.00002 -0.00002 1.93030 A27 1.93877 0.00000 0.00000 0.00001 0.00001 1.93878 A28 1.92617 0.00001 0.00000 0.00002 0.00002 1.92619 A29 1.88139 -0.00000 0.00000 -0.00001 -0.00001 1.88137 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90409 0.00000 0.00000 0.00001 0.00001 1.90410 A32 1.88868 -0.00000 0.00000 -0.00001 -0.00001 1.88866 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89367 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88837 A39 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14105 -0.00001 0.00000 -0.00003 -0.00003 2.14102 A41 2.15471 0.00001 0.00000 0.00002 0.00002 2.15473 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99136 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08852 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09686 -0.00002 0.00000 -0.00006 -0.00006 2.09680 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09712 0.00001 0.00000 0.00002 0.00002 2.09714 A53 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07476 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 0.00000 -0.00002 -0.00002 2.09755 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10008 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08068 0.00001 0.00000 0.00002 0.00002 2.08069 A65 2.09181 -0.00001 0.00000 -0.00004 -0.00004 2.09177 A66 2.10471 0.00000 0.00000 0.00001 0.00001 2.10472 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 A69 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00009 0.00009 1.27217 D67 0.21434 0.00003 0.00000 0.00011 0.00011 0.21445 D68 -2.93040 0.00003 0.00000 0.00008 0.00008 -2.93032 D69 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D70 -3.14095 -0.00000 0.00000 -0.00001 -0.00001 -3.14096 D71 3.11526 0.00000 0.00000 0.00001 0.00001 3.11527 D72 -0.01736 0.00000 0.00000 0.00001 0.00001 -0.01736 D73 3.00801 0.00001 0.00000 0.00002 0.00002 3.00803 D74 -0.13438 0.00001 0.00000 0.00002 0.00002 -0.13436 D75 -0.14301 0.00001 0.00000 0.00002 0.00002 -0.14299 D76 2.99779 0.00001 0.00000 0.00002 0.00002 2.99781 D77 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D78 -0.01601 0.00000 0.00000 0.00001 0.00001 -0.01601 D79 -0.00434 0.00000 0.00000 0.00001 0.00001 -0.00434 D80 3.12637 0.00000 0.00000 0.00001 0.00001 3.12637 D81 -3.13790 -0.00000 0.00000 -0.00001 -0.00001 -3.13791 D82 -0.00263 -0.00000 0.00000 -0.00001 -0.00001 -0.00264 D83 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D84 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D85 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.12802 -0.00000 0.00000 -0.00000 -0.00000 -3.12802 D88 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D89 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D92 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D93 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D94 0.00222 0.00000 0.00000 0.00001 0.00001 0.00222 D95 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11616 -0.00000 0.00000 -0.00001 -0.00001 -3.11617 D102 0.02301 -0.00000 0.00000 -0.00002 -0.00002 0.02300 D103 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00537 D104 3.13380 -0.00000 0.00000 -0.00001 -0.00001 3.13379 D105 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D106 3.11614 0.00000 0.00000 0.00001 0.00001 3.11614 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D108 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D109 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00256 0.00000 0.00000 0.00001 0.00001 0.00257 D112 -3.13795 0.00000 0.00000 0.00001 0.00001 -3.13794 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D117 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D118 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D119 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D120 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00212 D123 -0.02104 0.00000 0.00000 0.00000 0.00000 -0.02103 D124 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031819 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.192974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898125 8.116164 6.743120 2 9 0 -1.889229 10.876169 2.935823 3 9 0 2.409955 9.410691 -0.036232 4 8 0 1.158481 8.359409 4.468600 5 7 0 1.096969 11.265086 4.973814 6 7 0 2.328668 11.019674 5.492400 7 7 0 2.363540 12.874306 4.172940 8 7 0 -0.470198 7.313616 6.521440 9 7 0 3.578447 4.001275 12.051274 10 6 0 3.040334 12.015240 4.980434 11 6 0 1.142978 12.362809 4.191060 12 6 0 -0.008830 10.356970 5.186499 13 6 0 0.018430 9.149718 4.214035 14 6 0 -1.283323 8.305580 4.405564 15 6 0 -1.282396 7.079164 3.493751 16 6 0 -1.427058 7.885676 5.838560 17 6 0 -2.152077 7.394497 8.104781 18 6 0 -0.857911 7.030650 7.814226 19 6 0 2.832114 4.511390 11.340622 20 6 0 0.085965 6.387254 8.729047 21 6 0 -0.214828 6.227892 10.091617 22 6 0 0.678623 5.613563 10.950605 23 6 0 1.908352 5.142488 10.461241 24 6 0 2.222105 5.299013 9.102188 25 6 0 1.318614 5.914191 8.252094 26 6 0 0.132320 9.638783 2.779653 27 6 0 1.232056 9.287981 1.994672 28 6 0 1.336461 9.766854 0.697678 29 6 0 0.381943 10.596642 0.129376 30 6 0 -0.716525 10.957776 0.902217 31 6 0 -0.818575 10.478488 2.198040 32 1 0 4.091461 12.126329 5.209436 33 1 0 0.270719 12.748025 3.679901 34 1 0 0.997633 7.912560 5.319540 35 1 0 -2.135381 8.942023 4.148613 36 1 0 -2.702408 7.265479 9.025592 37 1 0 -1.154754 6.597198 10.489334 38 1 0 0.436519 5.497847 12.001539 39 1 0 3.171060 4.935361 8.722654 40 1 0 1.558996 6.029599 7.200857 41 1 0 2.000459 8.644509 2.403812 42 1 0 0.499027 10.951095 -0.888028 43 1 0 -1.491311 11.609204 0.514577 44 1 0 -0.934374 10.925081 5.072097 45 1 0 0.049297 9.995593 6.215814 46 1 0 -0.409258 6.454959 3.698049 47 1 0 -2.181582 6.479706 3.651876 48 1 0 -1.252742 7.379431 2.443161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809471 0.000000 3 F 8.706958 5.428049 0.000000 4 O 4.657109 4.239342 4.792169 0.000000 5 N 5.385808 3.636212 5.501206 2.949912 0.000000 6 N 6.108521 4.934302 5.758576 3.081316 1.358765 7 N 7.545254 4.858915 5.451230 4.682294 2.198906 8 N 2.566721 5.249960 7.462979 2.821423 4.523856 9 N 9.330316 12.659032 13.294169 9.074498 10.440839 10 C 7.319504 5.456969 5.687529 4.143482 2.083133 11 C 6.393553 3.602777 5.309446 4.013038 1.349005 12 C 3.973954 2.978424 5.832913 2.422446 1.446616 13 C 3.996348 2.872911 4.883878 1.410358 2.493048 14 C 2.847390 3.022448 5.881422 2.443211 3.840231 15 C 3.774169 3.885457 5.615180 2.923566 5.037252 16 C 1.742237 4.193153 7.180635 2.964157 4.305683 17 C 1.712166 6.237729 9.547422 5.011254 5.944806 18 C 2.547171 6.296860 8.830245 4.126094 5.460764 19 C 8.183340 11.551716 12.394118 8.051894 9.442425 20 C 3.979677 7.590336 9.558881 4.815714 6.238362 21 C 4.688079 8.695717 10.935859 6.168279 7.299729 22 C 6.062926 9.926007 11.752713 7.055943 8.236308 23 C 6.765308 10.194540 11.343108 6.842707 8.261744 24 C 6.302246 9.275333 10.022569 5.653978 7.341896 25 C 4.990649 7.948222 9.061616 4.507723 6.279199 26 C 5.216419 2.375326 3.628892 2.354219 2.896507 27 C 6.401509 3.626365 2.350972 2.643479 3.578055 28 C 7.563323 4.079822 1.348282 4.028948 4.537333 29 C 7.788018 3.621119 2.355151 4.943388 4.942334 30 C 6.852028 2.348925 3.612344 4.794397 4.467784 31 C 5.528368 1.359696 4.068853 3.681669 3.463086 32 H 8.202921 6.519269 6.141594 4.831241 3.124778 33 H 6.393670 2.953451 5.433577 4.546440 2.134480 34 H 4.152706 4.774836 5.737887 0.974498 3.371769 35 H 2.827594 2.296164 6.196180 3.360262 4.065177 36 H 2.443696 7.126263 10.623316 6.072012 6.844635 37 H 4.402354 8.712323 11.463438 6.686231 7.568381 38 H 6.754732 10.794566 12.810648 8.090422 9.115161 39 H 7.132396 9.715304 9.865391 5.819928 7.643368 40 H 4.942591 7.319154 8.033142 3.612985 5.708198 41 H 6.565430 4.515862 2.590084 2.248012 3.780030 42 H 8.821105 4.509015 2.598085 5.987084 5.900620 43 H 7.278407 2.560881 4.511843 5.763407 5.167437 44 H 3.812958 2.340472 6.290702 3.365550 2.061945 45 H 3.535194 3.910453 6.708420 2.638209 2.061988 46 H 4.269252 4.724235 5.534362 2.584277 5.199386 47 H 3.570324 4.463976 6.578375 3.918717 5.949477 48 H 4.662585 3.588175 4.867110 3.297993 5.198428 6 7 8 9 10 6 N 0.000000 7 N 2.276368 0.000000 8 N 4.756830 6.668342 0.000000 9 N 9.687037 11.927901 7.611977 0.000000 10 C 1.326548 1.359445 6.066613 10.700934 0.000000 11 C 2.214353 1.323529 5.790280 11.731569 2.084196 12 C 2.448805 3.604500 3.355135 10.019409 3.477027 13 C 3.235452 4.401566 2.989004 10.030080 4.234440 14 C 4.646934 5.850383 2.474286 10.030988 5.725912 15 C 5.706312 6.880248 3.143491 10.311760 6.727634 16 C 4.903799 6.483005 1.307348 8.873639 6.143880 17 C 6.327994 8.116556 2.311327 7.741296 7.620626 18 C 5.608696 7.601646 1.379017 6.841853 6.933457 19 C 8.764298 11.024228 6.479371 1.149894 9.838857 20 C 6.079878 8.247867 2.457844 5.378430 7.379338 21 C 7.112196 9.265718 3.740344 4.815289 8.379360 22 C 7.857524 10.074427 4.881339 3.495701 9.066537 23 C 7.707617 9.976519 5.088549 2.572895 8.863146 24 C 6.765196 9.038947 4.238795 3.495839 7.922504 25 C 5.890847 8.134776 2.855417 4.816623 7.133785 26 C 3.753638 4.169916 4.446391 11.385088 4.352876 27 C 4.054062 4.345898 5.223736 11.601296 4.429739 28 C 5.054047 4.773740 6.572563 12.929521 5.128393 29 C 5.721077 5.046275 7.236220 13.994576 5.710712 30 C 5.508794 4.884415 6.701958 13.825381 5.644827 31 C 4.588118 4.445901 5.369317 12.584685 4.999450 32 H 2.100522 2.149303 6.759606 10.634398 1.081504 33 H 3.241528 2.153818 6.177062 12.550959 3.146287 34 H 3.384625 5.272506 1.989428 8.202133 4.595607 35 H 5.103933 5.975260 3.324884 10.932103 6.076563 36 H 7.203412 8.981703 3.354975 7.697981 8.479541 37 H 7.527407 9.574827 4.089750 5.619756 8.792151 38 H 8.742979 10.927603 5.843855 3.480505 9.927345 39 H 6.939959 9.185796 4.874444 3.481119 8.009119 40 H 5.330297 7.527655 2.495583 5.631947 6.553819 41 H 3.910052 4.599220 4.982999 10.822347 4.368312 42 H 6.637933 5.726128 8.310888 15.006944 6.483016 43 H 6.302262 5.462964 7.455008 14.720000 6.375307 44 H 3.291359 3.934997 3.919022 10.817280 4.122518 45 H 2.601462 4.220906 2.748868 9.079611 3.814635 46 H 5.617166 7.008705 2.951701 9.575945 6.667902 47 H 6.658918 7.862604 3.443637 10.481910 7.724999 48 H 5.947749 6.801711 4.153199 11.272451 6.808743 11 12 13 14 15 11 C 0.000000 12 C 2.518124 0.000000 13 C 3.404275 1.550447 0.000000 14 C 4.732236 2.538188 1.563270 0.000000 15 C 5.855389 3.902740 2.549147 1.528234 0.000000 16 C 5.418861 2.922986 2.515217 1.500152 2.483852 17 C 7.131530 4.678261 4.788508 3.907558 4.702912 18 C 6.750022 4.323227 4.268465 3.664068 4.341549 19 C 10.752404 8.950698 8.956514 8.912223 9.224752 20 C 7.577457 5.321399 5.293496 4.924168 5.455225 21 C 8.619595 6.414975 6.567910 6.147330 6.737670 22 C 9.563441 7.496494 7.636859 7.343960 7.848455 23 C 9.593435 7.660895 7.658804 7.540767 7.904272 24 C 8.670692 6.774410 6.601375 6.586786 6.848725 25 C 7.622829 5.558622 5.335264 5.223468 5.546553 26 C 3.230142 2.515675 1.519739 2.534771 3.010482 27 C 3.779764 3.587520 2.533295 3.620034 3.667231 28 C 4.356619 4.723087 3.805631 4.769382 4.679755 29 C 4.493974 5.077858 4.348583 5.129119 5.144093 30 C 4.030925 4.383705 3.844135 4.430445 4.698924 31 C 3.372015 3.098603 2.555473 3.132201 3.667342 32 H 3.128348 4.465819 5.142044 6.643240 7.569398 33 H 1.081902 2.839917 3.646472 4.762032 5.880714 34 H 4.593398 2.646849 1.926536 2.488489 3.037530 35 H 4.738271 2.757083 2.164791 1.094115 2.150970 36 H 8.008899 5.617056 5.839896 4.943710 5.714229 37 H 8.842516 6.600688 6.875398 6.320392 7.013328 38 H 10.422589 8.381777 8.611398 8.278892 8.822567 39 H 8.933949 7.211792 6.930190 7.059544 7.195178 40 H 7.024350 5.024128 4.585804 4.590482 4.787247 41 H 4.213701 3.835767 2.731407 3.860713 3.796763 42 H 5.310814 6.124605 5.432033 6.180424 6.112716 43 H 4.585185 5.058922 4.691948 5.108520 5.425899 44 H 2.675571 1.092003 2.189981 2.725403 4.171735 45 H 3.301436 1.092457 2.173379 2.812299 4.205780 46 H 6.128228 4.195416 2.776848 2.165494 1.092583 47 H 6.778961 4.702031 3.505002 2.169961 1.092195 48 H 5.799023 4.235441 2.808165 2.170187 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226713 1.375381 0.000000 19 C 7.732984 6.604932 5.691961 0.000000 20 C 3.590184 2.532406 1.463475 4.228537 0.000000 21 C 4.722948 3.010219 2.498897 3.713522 1.404446 22 C 5.977407 4.391276 3.769078 2.450392 2.425935 23 C 6.326075 5.206874 4.268964 1.423001 2.805536 24 C 5.537011 4.951701 3.760839 2.450112 2.426231 25 C 4.153386 3.776070 2.485050 3.714503 1.403815 26 C 3.855120 6.213878 5.755852 10.337758 6.780109 27 C 4.879839 7.236787 6.582607 10.617100 7.421560 28 C 6.132253 8.524268 7.933935 11.963658 8.802745 29 C 6.573934 8.960027 8.562152 12.989445 9.579191 30 C 5.857486 8.163008 7.950986 12.771415 9.099062 31 C 4.510689 6.795500 6.590196 11.511759 7.759539 32 H 6.988060 8.351947 7.566184 9.857215 7.833814 33 H 5.584325 7.355934 7.145266 11.536444 8.123264 34 H 2.479764 4.236346 3.231759 7.154488 3.844793 35 H 2.115068 4.248104 4.326892 9.799567 5.695753 36 H 3.488314 1.080464 2.219171 6.601159 2.938408 37 H 4.833634 2.704890 2.726206 4.579345 2.163809 38 H 6.867092 5.048052 4.643126 2.673721 3.409272 39 H 6.177786 5.896177 4.631207 2.673648 3.409669 40 H 3.770596 4.056118 2.686962 4.589493 2.152465 41 H 4.911333 7.162900 6.328301 9.881341 6.983487 42 H 7.638952 10.027381 9.640560 14.016169 10.653047 43 H 6.497198 8.706984 8.639978 13.648231 9.860735 44 H 3.173040 4.810925 4.763582 9.727090 5.916608 45 H 2.602631 3.896144 3.488385 8.005261 4.397476 46 H 2.768512 4.831091 4.180385 8.526012 5.055766 47 H 2.706963 4.545996 4.402363 9.387664 5.561293 48 H 3.437354 5.732623 5.396839 10.201790 6.502993 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789342 2.428564 1.403555 0.000000 25 C 2.415304 2.789610 2.413223 1.384702 0.000000 26 C 8.075859 9.124982 9.076219 7.948286 6.725139 27 C 8.775998 9.696204 9.451206 8.210290 7.109522 28 C 10.157599 11.081745 10.818455 9.559380 8.480126 29 C 10.894419 11.917135 11.782409 10.581230 9.422381 30 C 10.347394 11.466349 11.492715 10.387332 9.143317 31 C 8.985579 10.125043 10.207327 9.150954 7.877307 32 H 8.784723 9.328698 9.006745 8.078381 7.452322 33 H 9.157401 10.194610 10.320495 9.417902 8.288807 34 H 5.203929 6.090652 5.910990 4.757981 3.563198 35 H 6.809870 8.078636 8.404613 7.536386 6.159255 36 H 2.898456 4.226804 5.275157 5.303177 4.311948 37 H 1.085370 2.131098 3.391104 3.874614 3.404305 38 H 2.145931 1.084650 2.159881 3.410878 3.874244 39 H 3.874136 3.411153 2.158708 1.084806 2.147345 40 H 3.397391 3.874113 3.396929 2.142085 1.084529 41 H 8.357624 9.164145 8.786058 7.490642 6.490144 42 H 11.973756 12.987484 12.827004 11.606871 10.468236 43 H 11.059278 12.229759 12.341485 11.285169 10.009897 44 H 6.912085 8.085224 8.400140 7.606421 6.348021 45 H 5.411763 6.482012 6.710616 5.925379 4.734495 46 H 6.400553 7.381802 7.268746 6.120867 4.900745 47 H 6.738085 7.886851 8.055009 7.105800 5.808028 48 H 7.803985 8.900846 8.904271 7.793930 6.519395 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408522 1.386510 0.000000 29 C 2.829095 2.431998 1.386586 0.000000 30 C 2.446435 2.789021 2.382201 1.390803 0.000000 31 C 1.395557 2.379864 2.720604 2.394697 1.385384 32 H 5.269395 5.154330 5.789050 6.473599 6.560059 33 H 3.239905 3.966871 4.349349 4.152957 3.448937 34 H 3.190555 3.605758 4.991474 5.875473 5.632444 35 H 2.738976 4.012329 4.964170 5.022843 4.076211 36 H 7.258099 8.306886 9.587673 9.987619 9.141445 37 H 8.387310 9.224775 10.589116 11.210964 10.541323 38 H 10.113509 10.730116 12.116582 12.920872 12.423175 39 H 8.165499 8.244440 9.545119 10.661787 10.608583 40 H 5.882912 6.150472 7.503860 8.499952 8.314914 41 H 2.149367 1.082541 2.147426 3.406387 3.871432 42 H 3.912611 3.407820 2.148997 1.083723 2.163929 43 H 3.413108 3.872400 3.379952 2.163965 1.083936 44 H 2.836846 4.104152 5.062976 5.125530 4.175695 45 H 3.455634 4.440459 5.670885 6.125084 5.454044 46 H 3.357602 3.690721 4.797750 5.524035 5.309091 47 H 4.011818 4.720769 5.648827 5.994066 5.455284 48 H 2.671384 3.165111 3.930708 4.286752 3.932758 31 32 33 34 35 31 C 0.000000 32 H 5.991022 0.000000 33 H 2.921177 4.162217 0.000000 34 H 4.430165 5.228742 5.157377 0.000000 35 H 2.810593 7.073804 4.527102 3.499521 0.000000 36 H 7.777385 9.184092 8.214268 5.276726 5.188183 37 H 9.160949 9.272075 9.286173 5.752366 6.831148 38 H 11.067549 10.169957 11.038216 7.127046 8.952400 39 H 9.445318 8.056045 9.740588 5.016840 8.070534 40 H 7.104480 6.895597 7.693766 2.720299 5.607748 41 H 3.369387 4.936282 4.632412 3.169051 4.498668 42 H 3.388694 7.173969 4.913966 6.929301 6.028617 43 H 2.136619 7.312760 3.797491 6.553449 4.553559 44 H 2.910852 5.169224 2.591058 3.587362 2.495548 45 H 4.138708 4.678880 3.749102 2.457982 3.186871 46 H 4.313508 7.396296 6.329721 2.594837 3.060718 47 H 4.467850 8.582622 6.731002 3.865434 2.512347 48 H 3.138907 7.664582 5.715965 3.690795 2.475744 36 37 38 39 40 36 H 0.000000 37 H 2.232571 0.000000 38 H 4.672648 2.455094 0.000000 39 H 6.326045 4.959388 4.306413 0.000000 40 H 4.797564 4.301243 4.958756 2.472240 0.000000 41 H 8.238122 8.917540 10.220751 7.419963 5.481267 42 H 11.050467 12.293729 13.995812 11.648778 9.527577 43 H 9.631826 11.168225 13.153536 11.560727 9.227281 44 H 5.669987 6.937261 8.907939 8.127601 5.891881 45 H 4.787510 5.591225 7.338546 6.452565 4.356445 46 H 5.856466 6.833561 8.401152 6.354094 4.040374 47 H 5.455779 6.915129 8.805417 7.533164 5.175885 48 H 6.741136 8.084701 9.887191 8.060740 5.688900 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954905 2.522272 0.000000 44 H 4.575369 6.130123 4.642111 0.000000 45 H 4.490415 7.181909 6.122199 1.771905 0.000000 46 H 3.503700 6.486318 6.153988 4.705927 4.368696 47 H 4.871704 6.913010 6.052344 4.830519 4.889996 48 H 3.490743 5.188670 4.654818 4.425414 4.772056 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398789 0.0703448 0.0647032 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3032129161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000484 0.000190 -0.000270 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1103 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1275 223. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902497 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012416 -0.000007647 -0.000067309 2 9 -0.000001177 0.000003100 0.000001481 3 9 -0.000000827 -0.000001690 -0.000002999 4 8 -0.000047066 -0.000049051 0.000066330 5 7 -0.000142174 0.000222487 0.000193337 6 7 0.000035103 -0.000068494 -0.000120122 7 7 0.000007238 -0.000010943 -0.000017494 8 7 0.000001606 0.000035561 0.000029102 9 7 0.030595305 -0.020909728 0.029108859 10 6 0.000006659 -0.000015729 -0.000026115 11 6 0.000004906 -0.000017415 -0.000025682 12 6 0.000013363 -0.000069056 -0.000111878 13 6 0.000023002 -0.000016974 0.000000932 14 6 -0.000027064 0.000001479 -0.000084981 15 6 -0.000027153 0.000011278 -0.000007855 16 6 -0.000040508 0.000038860 -0.000011999 17 6 0.000050370 -0.000026222 -0.000000190 18 6 -0.000075334 0.000026144 -0.000009068 19 6 -0.029758689 0.020344333 -0.028319731 20 6 0.000133743 -0.000081598 0.000115313 21 6 -0.000089518 0.000095085 -0.000229005 22 6 0.000597453 -0.000235773 -0.000199313 23 6 -0.001014082 0.000696789 -0.000983727 24 6 -0.000121421 -0.000089495 0.000662250 25 6 -0.000218341 0.000121140 -0.000069654 26 6 0.000105312 -0.000000728 0.000011449 27 6 -0.000029453 -0.000044634 -0.000019631 28 6 -0.000004728 0.000000551 0.000000344 29 6 -0.000000235 0.000000459 -0.000000321 30 6 -0.000004360 -0.000000900 0.000000384 31 6 0.000021541 0.000030354 0.000010715 32 1 -0.000000998 0.000003531 0.000002345 33 1 -0.000007673 0.000015846 0.000025050 34 1 -0.000004178 0.000005061 0.000017307 35 1 0.000009230 0.000024170 0.000021991 36 1 0.000008405 0.000003194 0.000000212 37 1 -0.000020790 0.000011458 -0.000018273 38 1 0.000001374 -0.000004377 0.000024041 39 1 0.000023022 -0.000009601 -0.000005379 40 1 -0.000018563 0.000010118 -0.000015035 41 1 0.000002152 0.000005418 0.000002522 42 1 -0.000003287 -0.000001337 -0.000000807 43 1 -0.000001010 0.000001748 0.000001058 44 1 -0.000059818 -0.000090640 0.000039493 45 1 0.000092769 0.000047339 0.000011333 46 1 -0.000005413 -0.000005695 0.000007541 47 1 -0.000005914 0.000005001 -0.000003903 48 1 0.000009637 -0.000002777 -0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.030595305 RMS 0.005480962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122393 RMS 0.002924054 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 ITU= 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314915 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 -0.00004 0.00000 -0.00004 -0.00004 3.29231 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56945 0.00000 0.00000 0.00000 0.00000 2.56945 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66519 -0.00000 0.00000 -0.00000 -0.00000 2.66519 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R9 2.73371 0.00000 0.00000 0.00000 0.00000 2.73371 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92992 0.00000 0.00000 0.00000 0.00000 2.92992 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88794 0.00000 0.00000 0.00000 0.00000 2.88794 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61406 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65234 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85578 -0.00001 0.00000 -0.00001 -0.00001 1.85576 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12166 0.00001 0.00000 0.00001 0.00001 2.12167 A5 2.24234 -0.00001 0.00000 -0.00001 -0.00001 2.24233 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77569 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A14 2.21359 0.00000 0.00000 0.00000 0.00000 2.21359 A15 1.96399 0.00001 0.00000 0.00001 0.00001 1.96400 A16 1.88167 -0.00001 0.00000 -0.00001 -0.00001 1.88166 A17 1.88127 0.00001 0.00000 0.00001 0.00001 1.88128 A18 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A19 1.90970 -0.00001 0.00000 -0.00001 -0.00001 1.90969 A20 1.89220 -0.00000 0.00000 -0.00000 -0.00000 1.89220 A21 1.91487 0.00000 0.00000 0.00000 0.00000 1.91487 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A24 1.90601 -0.00001 0.00000 -0.00001 -0.00001 1.90600 A25 1.92062 0.00001 0.00000 0.00001 0.00001 1.92062 A26 1.93030 0.00001 0.00000 0.00001 0.00001 1.93031 A27 1.93878 0.00000 0.00000 0.00001 0.00001 1.93878 A28 1.92619 -0.00001 0.00000 -0.00002 -0.00002 1.92618 A29 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90410 -0.00000 0.00000 -0.00000 -0.00000 1.90410 A32 1.88866 0.00000 0.00000 0.00000 0.00000 1.88867 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14102 0.00002 0.00000 0.00002 0.00002 2.14104 A41 2.15473 -0.00001 0.00000 -0.00001 -0.00001 2.15472 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09680 0.00006 0.00000 0.00006 0.00006 2.09686 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07476 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10008 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09177 0.00003 0.00000 0.00004 0.00004 2.09181 A66 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10471 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08262 0.00000 0.00000 0.00000 0.00000 2.08262 A81 2.07873 0.00000 0.00000 0.00000 0.00000 2.07873 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15052 0.00000 0.00000 0.00000 0.00000 2.15052 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14179 D1 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 3.13855 -0.00001 0.00000 -0.00001 -0.00001 3.13854 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12063 -0.00000 0.00000 -0.00000 -0.00000 -3.12063 D5 1.24590 -0.00001 0.00000 -0.00001 -0.00001 1.24588 D6 -0.85545 -0.00000 0.00000 -0.00000 -0.00000 -0.85545 D7 -2.95549 -0.00000 0.00000 -0.00000 -0.00000 -2.95549 D8 0.00767 0.00001 0.00000 0.00001 0.00001 0.00768 D9 3.05973 -0.00006 0.00000 -0.00006 -0.00006 3.05967 D10 -0.00950 -0.00001 0.00000 -0.00001 -0.00001 -0.00951 D11 -3.13354 -0.00001 0.00000 -0.00001 -0.00001 -3.13355 D12 -3.05362 0.00006 0.00000 0.00007 0.00007 -3.05355 D13 0.10552 0.00007 0.00000 0.00007 0.00007 0.10559 D14 -1.42064 0.00010 0.00000 0.00011 0.00011 -1.42053 D15 2.72590 0.00010 0.00000 0.00011 0.00011 2.72601 D16 0.68660 0.00010 0.00000 0.00011 0.00011 0.68671 D17 1.61323 0.00002 0.00000 0.00002 0.00002 1.61326 D18 -0.52341 0.00002 0.00000 0.00002 0.00002 -0.52339 D19 -2.56271 0.00002 0.00000 0.00002 0.00002 -2.56269 D20 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D21 3.12859 -0.00001 0.00000 -0.00001 -0.00001 3.12859 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D23 -3.13379 0.00000 0.00000 0.00000 0.00000 -3.13379 D24 0.00659 0.00001 0.00000 0.00001 0.00001 0.00660 D25 3.12968 0.00000 0.00000 0.00000 0.00000 3.12968 D26 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D27 3.14002 0.00001 0.00000 0.00001 0.00001 3.14002 D28 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D29 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D30 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0.00000 0.00003 0.00003 -0.00711 D49 -3.11623 0.00003 0.00000 0.00003 0.00003 -3.11619 D50 2.07094 0.00004 0.00000 0.00004 0.00004 2.07098 D51 -1.03814 0.00004 0.00000 0.00004 0.00004 -1.03811 D52 -2.10486 0.00004 0.00000 0.00004 0.00004 -2.10482 D53 1.06924 0.00003 0.00000 0.00004 0.00004 1.06928 D54 1.01851 0.00000 0.00000 0.00000 0.00000 1.01851 D55 3.11495 0.00000 0.00000 0.00000 0.00000 3.11495 D56 -1.07451 0.00000 0.00000 0.00000 0.00000 -1.07451 D57 -1.12185 0.00001 0.00000 0.00001 0.00001 -1.12184 D58 0.97458 0.00001 0.00000 0.00001 0.00001 0.97460 D59 3.06831 0.00001 0.00000 0.00001 0.00001 3.06833 D60 3.09006 0.00001 0.00000 0.00001 0.00001 3.09007 D61 -1.09669 0.00000 0.00000 0.00000 0.00000 -1.09668 D62 0.99704 0.00001 0.00000 0.00001 0.00001 0.99705 D63 2.26921 0.00003 0.00000 0.00003 0.00003 2.26924 D64 -0.87556 0.00002 0.00000 0.00003 0.00003 -0.87554 D65 -1.86624 0.00003 0.00000 0.00004 0.00004 -1.86621 D66 1.27217 0.00003 0.00000 0.00003 0.00003 1.27220 D67 0.21445 0.00004 0.00000 0.00004 0.00004 0.21449 D68 -2.93032 0.00003 0.00000 0.00003 0.00003 -2.93029 D69 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D70 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D71 3.11527 0.00000 0.00000 0.00000 0.00000 3.11527 D72 -0.01736 0.00000 0.00000 0.00000 0.00000 -0.01735 D73 3.00803 0.00000 0.00000 0.00000 0.00000 3.00803 D74 -0.13436 0.00000 0.00000 0.00000 0.00000 -0.13436 D75 -0.14299 0.00000 0.00000 0.00000 0.00000 -0.14298 D76 2.99781 0.00000 0.00000 0.00000 0.00000 2.99781 D77 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D78 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01600 D79 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00433 D80 3.12637 0.00000 0.00000 0.00000 0.00000 3.12638 D81 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D82 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D83 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D84 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.12802 -0.00000 0.00000 -0.00000 -0.00000 -3.12802 D88 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D89 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D92 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11617 -0.00000 0.00000 -0.00000 -0.00000 -3.11617 D102 0.02300 -0.00001 0.00000 -0.00001 -0.00001 0.02299 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D105 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D106 3.11614 0.00000 0.00000 0.00000 0.00000 3.11614 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D108 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00595 D109 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D112 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D118 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D119 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D120 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D123 -0.02103 -0.00000 0.00000 -0.00000 -0.00000 -0.02103 D124 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031568 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.541799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898710 8.116645 6.742478 2 9 0 -1.889185 10.876674 2.935240 3 9 0 2.410123 9.410642 -0.036367 4 8 0 1.158089 8.359573 4.468349 5 7 0 1.096692 11.265338 4.973481 6 7 0 2.328403 11.019848 5.492001 7 7 0 2.363310 12.874515 4.172589 8 7 0 -0.470819 7.313972 6.521030 9 7 0 3.595152 3.989286 12.067894 10 6 0 3.040096 12.015395 4.980030 11 6 0 1.142724 12.363075 4.190749 12 6 0 -0.009129 10.357237 5.186124 13 6 0 0.018138 9.149985 4.213660 14 6 0 -1.283703 8.305963 4.405058 15 6 0 -1.282798 7.079545 3.493247 16 6 0 -1.427601 7.886087 5.838047 17 6 0 -2.152780 7.394925 8.104222 18 6 0 -0.858618 7.031010 7.813799 19 6 0 2.831672 4.511191 11.340902 20 6 0 0.085218 6.387539 8.728722 21 6 0 -0.215562 6.228148 10.091188 22 6 0 0.677980 5.613699 10.950215 23 6 0 1.907502 5.142656 10.461050 24 6 0 2.221233 5.299175 9.102271 25 6 0 1.317809 5.914437 8.251959 26 6 0 0.132228 9.639034 2.779287 27 6 0 1.232000 9.288092 1.994418 28 6 0 1.336597 9.766942 0.697432 29 6 0 0.382240 10.596844 0.129026 30 6 0 -0.716262 10.958120 0.901754 31 6 0 -0.818504 10.478852 2.197570 32 1 0 4.091238 12.126427 5.208992 33 1 0 0.270462 12.748344 3.679636 34 1 0 0.997098 7.912747 5.319283 35 1 0 -2.135682 8.942479 4.148021 36 1 0 -2.703191 7.265937 9.024987 37 1 0 -1.155493 6.597472 10.488902 38 1 0 0.435839 5.497965 12.001152 39 1 0 3.170215 4.935474 8.722814 40 1 0 1.558307 6.029820 7.200738 41 1 0 2.000283 8.644530 2.403642 42 1 0 0.499472 10.951276 -0.888369 43 1 0 -1.490928 11.609642 0.514030 44 1 0 -0.934655 10.925370 5.071692 45 1 0 0.048947 9.995846 6.215437 46 1 0 -0.409738 6.455260 3.697634 47 1 0 -2.182055 6.480171 3.651287 48 1 0 -1.253012 7.379802 2.442656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809570 0.000000 3 F 8.706944 5.428051 0.000000 4 O 4.657070 4.239351 4.792160 0.000000 5 N 5.385801 3.636062 5.501234 2.949982 0.000000 6 N 6.108600 4.934124 5.758392 3.081325 1.358765 7 N 7.545231 4.858613 5.451231 4.682385 2.198909 8 N 2.566706 5.250000 7.462929 2.821370 4.523858 9 N 9.357639 12.685403 13.315726 9.098999 10.464891 10 C 7.319555 5.456709 5.687341 4.143525 2.083135 11 C 6.393487 3.602522 5.309583 4.013144 1.349005 12 C 3.973936 2.978406 5.832944 2.422449 1.446618 13 C 3.996337 2.872924 4.883878 1.410357 2.493055 14 C 2.847389 3.022504 5.881404 2.443200 3.840220 15 C 3.774156 3.885519 5.615145 2.923564 5.037254 16 C 1.742215 4.193204 7.180608 2.964128 4.305678 17 C 1.712203 6.237823 9.547377 5.011186 5.944805 18 C 2.547215 6.296947 8.830199 4.126042 5.460785 19 C 8.184258 11.552533 12.394538 8.052509 9.443130 20 C 3.979798 7.590456 9.558824 4.815678 6.238416 21 C 4.688237 8.695827 10.935715 6.168161 7.299741 22 C 6.063209 9.926181 11.752535 7.055843 8.236364 23 C 6.765505 10.194686 11.343020 6.842708 8.261844 24 C 6.302426 9.275576 10.022702 5.654162 7.342111 25 C 4.990719 7.948339 9.061619 4.507761 6.279287 26 C 5.216429 2.375328 3.628895 2.354218 2.896471 27 C 6.401494 3.626366 2.350974 2.643472 3.578076 28 C 7.563325 4.079823 1.348284 4.028941 4.537328 29 C 7.788053 3.621120 2.355152 4.943384 4.942274 30 C 6.852089 2.348924 3.612346 4.794397 4.467678 31 C 5.528424 1.359697 4.068855 3.681671 3.462979 32 H 8.203006 6.518995 6.141289 4.831263 3.124780 33 H 6.393534 2.953193 5.433883 4.546565 2.134478 34 H 4.152635 4.774845 5.737885 0.974506 3.371848 35 H 2.827617 2.296238 6.196178 3.360255 4.065132 36 H 2.443722 7.126362 10.623270 6.071941 6.844634 37 H 4.402543 8.712502 11.463370 6.686160 7.568433 38 H 6.755024 10.794768 12.810492 8.090338 9.115233 39 H 7.132561 9.715523 9.865502 5.820101 7.643570 40 H 4.942655 7.319267 8.033134 3.613015 5.708276 41 H 6.565386 4.515863 2.590085 2.248001 3.780104 42 H 8.821144 4.509016 2.598085 5.987080 5.900559 43 H 7.278492 2.560880 4.511844 5.763408 5.167303 44 H 3.812869 2.340497 6.290804 3.365549 2.061940 45 H 3.535230 3.910487 6.708403 2.638162 2.061998 46 H 4.269222 4.724289 5.534317 2.584278 5.199420 47 H 3.570309 4.464049 6.578340 3.918713 5.949471 48 H 4.662588 3.588240 4.867076 3.297999 5.198421 6 7 8 9 10 6 N 0.000000 7 N 2.276369 0.000000 8 N 4.756897 6.668366 0.000000 9 N 9.709574 11.949920 7.638937 0.000000 10 C 1.326550 1.359444 6.066678 10.722142 0.000000 11 C 2.214351 1.323530 5.790266 11.755176 2.084195 12 C 2.448810 3.604499 3.355085 10.044920 3.477030 13 C 3.235409 4.401550 2.988977 10.055688 4.234399 14 C 4.646927 5.850335 2.474301 10.057633 5.725881 15 C 5.706293 6.880210 3.143523 10.337731 6.727596 16 C 4.903853 6.482991 1.307369 8.900792 6.143915 17 C 6.328094 8.116571 2.311286 7.768385 7.620714 18 C 5.608804 7.601696 1.379024 6.869169 6.933564 19 C 8.765018 11.024938 6.480215 1.176353 9.839573 20 C 6.080011 8.247964 2.457917 5.405676 7.379482 21 C 7.112290 9.265776 3.740347 4.841633 8.379467 22 C 7.857636 10.074522 4.881429 3.521054 9.066664 23 C 7.707788 9.976680 5.088691 2.600072 8.863345 24 C 6.765474 9.039233 4.239028 3.521134 7.922816 25 C 5.891001 8.134926 2.855521 4.842919 7.133966 26 C 3.753486 4.169815 4.446372 11.410071 4.352708 27 C 4.053908 4.345886 5.223693 11.624834 4.429591 28 C 5.053845 4.773664 6.572527 12.952599 5.128167 29 C 5.720838 5.046071 7.236206 14.018531 5.710406 30 C 5.508554 4.884128 6.701964 13.850474 5.644502 31 C 4.587917 4.445655 5.369326 12.610240 4.999185 32 H 2.100524 2.149303 6.759700 10.653812 1.081504 33 H 3.241526 2.153819 6.177007 12.575275 3.146286 34 H 3.384713 5.272626 1.989349 8.227223 4.595721 35 H 5.103900 5.975152 3.324902 10.959059 6.076490 36 H 7.203525 8.981723 3.354935 7.724303 8.479644 37 H 7.527547 9.574918 4.089763 5.644863 8.792299 38 H 8.743114 10.927719 5.843941 3.501690 9.927497 39 H 6.940202 9.186077 4.874652 3.502200 8.009409 40 H 5.330405 7.527786 2.495677 5.657007 6.553957 41 H 3.909957 4.599319 4.982933 10.844938 4.368263 42 H 6.637681 5.725910 8.310875 15.030545 6.482687 43 H 6.302011 5.462610 7.455029 14.745501 6.374949 44 H 3.291373 3.934988 3.918919 10.843213 4.122525 45 H 2.601511 4.220929 2.748816 9.105250 3.814680 46 H 5.617173 7.008724 2.951725 9.601116 6.667908 47 H 6.658914 7.862553 3.443687 10.508088 7.724968 48 H 5.947687 6.801642 4.153227 11.298031 6.808654 11 12 13 14 15 11 C 0.000000 12 C 2.518119 0.000000 13 C 3.404287 1.550447 0.000000 14 C 4.732192 2.538174 1.563264 0.000000 15 C 5.855370 3.902734 2.549147 1.528234 0.000000 16 C 5.418818 2.922952 2.515200 1.500154 2.483861 17 C 7.131490 4.678230 4.788486 3.907571 4.702917 18 C 6.750021 4.323204 4.268461 3.664112 4.341596 19 C 10.753107 8.951407 8.957230 8.913054 9.225562 20 C 7.577503 5.321410 5.293524 4.924263 5.455322 21 C 8.619597 6.414955 6.567883 6.147383 6.737707 22 C 9.563495 7.496534 7.636877 7.344084 7.848550 23 C 9.593540 7.660951 7.658869 7.540911 7.904419 24 C 8.670924 6.774564 6.601582 6.587045 6.849022 25 C 7.622927 5.558649 5.335333 5.223591 5.546708 26 C 3.230129 2.515683 1.519740 2.534772 3.010485 27 C 3.779863 3.587542 2.533292 3.620017 3.667203 28 C 4.356691 4.723111 3.805631 4.769373 4.679734 29 C 4.493941 5.077876 4.348587 5.129127 5.144096 30 C 4.030784 4.383711 3.844140 4.430470 4.698951 31 C 3.371866 3.098602 2.555480 3.132229 3.667375 32 H 3.128347 4.465822 5.141988 6.643211 7.569351 33 H 1.081901 2.839907 3.646510 4.761976 5.880700 34 H 4.593497 2.646838 1.926532 2.488469 3.037525 35 H 4.738170 2.757068 2.164787 1.094116 2.150968 36 H 8.008853 5.617025 5.839874 4.943718 5.714228 37 H 8.842551 6.600715 6.875420 6.320486 7.013401 38 H 10.422659 8.381833 8.611432 8.279029 8.822673 39 H 8.934181 7.211928 6.930380 7.059787 7.195466 40 H 7.024448 5.024148 4.585869 4.590607 4.787410 41 H 4.213874 3.835793 2.731401 3.860681 3.796714 42 H 5.310781 6.124624 5.432037 6.180433 6.112719 43 H 4.584980 5.058923 4.691956 5.108555 5.425940 44 H 2.675549 1.092003 2.189983 2.725350 4.171698 45 H 3.301437 1.092457 2.173371 2.812318 4.205791 46 H 6.128261 4.195416 2.776851 2.165493 1.092584 47 H 6.778919 4.702018 3.504999 2.169959 1.092195 48 H 5.799000 4.235444 2.808171 2.170193 1.093061 16 17 18 19 20 16 C 0.000000 17 C 2.429542 0.000000 18 C 2.226767 1.375368 0.000000 19 C 7.733869 6.605814 5.692818 0.000000 20 C 3.590301 2.532481 1.463545 4.229323 0.000000 21 C 4.723030 3.010351 2.498922 3.714210 1.404346 22 C 5.977581 4.391542 3.769219 2.450826 2.425949 23 C 6.326253 5.207038 4.269103 1.423719 2.805604 24 C 5.537261 4.951794 3.760970 2.450514 2.426239 25 C 4.153510 3.776064 2.485066 3.715165 1.403713 26 C 3.855114 6.213874 5.755855 10.338424 6.780133 27 C 4.879814 7.236749 6.582576 10.617650 7.421534 28 C 6.132237 8.524246 7.933913 11.964181 8.802723 29 C 6.573937 8.960043 8.562163 12.990037 9.579209 30 C 5.857506 8.163057 7.951027 12.772100 9.099121 31 C 4.510710 6.795546 6.590239 11.512484 7.759607 32 H 6.988117 8.352080 7.566332 9.857923 7.833999 33 H 5.584236 7.355825 7.145210 11.537135 8.123264 34 H 2.479716 4.236244 3.231679 7.155148 3.844744 35 H 2.115072 4.248146 4.326954 9.800431 5.695869 36 H 3.488309 1.080461 2.219147 6.602029 2.938465 37 H 4.833738 2.705034 2.726219 4.579951 2.163717 38 H 6.867270 5.048313 4.643250 2.673887 3.409264 39 H 6.178018 5.896255 4.631314 2.673763 3.409653 40 H 3.770716 4.056102 2.686959 4.590059 2.152368 41 H 4.911290 7.162826 6.328235 9.881818 6.983418 42 H 7.638957 10.027401 9.640571 14.016737 10.653062 43 H 6.497232 8.707061 8.640041 13.648957 9.860819 44 H 3.172938 4.810833 4.763504 9.727790 5.916580 45 H 2.602633 3.896140 3.488364 8.005959 4.397475 46 H 2.768516 4.831065 4.180406 8.526763 5.055829 47 H 2.706977 4.546017 4.402433 9.388531 5.561426 48 H 3.437366 5.732639 5.396886 10.202566 6.503081 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412983 1.404595 0.000000 24 C 2.789071 2.428055 1.403284 0.000000 25 C 2.415037 2.789339 2.413187 1.384830 0.000000 26 C 8.075828 9.124978 9.076260 7.948487 6.725203 27 C 8.775898 9.696103 9.451181 8.210458 7.109552 28 C 10.157506 11.081641 10.818420 9.559542 8.480155 29 C 10.894382 11.917103 11.782416 10.581414 9.422434 30 C 10.347417 11.466400 11.492776 10.387542 9.143396 31 C 8.985613 10.125116 10.207410 9.151173 7.877395 32 H 8.784877 9.328859 9.006991 8.078732 7.452542 33 H 9.157356 10.194633 10.320560 9.418099 8.288869 34 H 5.203796 6.090554 5.911008 4.758179 3.563241 35 H 6.809970 8.078819 8.404780 7.536641 6.159378 36 H 2.898636 4.227140 5.275328 5.303214 4.311909 37 H 1.085379 2.131254 3.391047 3.874352 3.404067 38 H 2.146032 1.084664 2.159618 3.410376 3.873987 39 H 3.873879 3.410651 2.158433 1.084819 2.147436 40 H 3.397152 3.873849 3.396856 2.142228 1.084535 41 H 8.357466 9.163970 8.785987 7.490785 6.490146 42 H 11.973716 12.987442 12.827000 11.607049 10.468286 43 H 11.059340 12.229859 12.341574 11.285389 10.009990 44 H 6.912043 8.085263 8.400168 7.606528 6.348003 45 H 5.411743 6.482053 6.710656 5.925483 4.734482 46 H 6.400533 7.381822 7.268860 6.121164 4.900896 47 H 6.738170 7.887010 8.055204 7.106119 5.808208 48 H 7.804015 8.900922 8.904399 7.794220 6.519541 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408524 1.386510 0.000000 29 C 2.829097 2.431997 1.386586 0.000000 30 C 2.446437 2.789020 2.382201 1.390804 0.000000 31 C 1.395558 2.379863 2.720605 2.394699 1.385384 32 H 5.269189 5.154112 5.788730 6.473203 6.559673 33 H 3.239992 3.967097 4.349591 4.153105 3.448935 34 H 3.190556 3.605757 4.991474 5.875474 5.632447 35 H 2.738984 4.012323 4.964174 5.022865 4.076250 36 H 7.258095 8.306849 9.587652 9.987639 9.141499 37 H 8.387341 9.224740 10.589096 11.211005 10.541423 38 H 10.113527 10.730036 12.116502 12.920868 12.423255 39 H 8.165681 8.244591 9.545261 10.661947 10.608767 40 H 5.882972 6.150495 7.503881 8.499998 8.314987 41 H 2.149367 1.082541 2.147427 3.406387 3.871432 42 H 3.912614 3.407820 2.148997 1.083724 2.163930 43 H 3.413110 3.872399 3.379951 2.163965 1.083936 44 H 2.836904 4.104229 5.063072 5.125631 4.175782 45 H 3.455630 4.440443 5.670875 6.125087 5.454058 46 H 3.357604 3.690689 4.797722 5.524030 5.309110 47 H 4.011820 4.720743 5.648808 5.994074 5.455319 48 H 2.671393 3.165087 3.930690 4.286758 3.932791 31 32 33 34 35 31 C 0.000000 32 H 5.990721 0.000000 33 H 2.921123 4.162216 0.000000 34 H 4.430169 5.228859 5.157464 0.000000 35 H 2.810633 7.073735 4.526977 3.499501 0.000000 36 H 7.777434 9.184250 8.214144 5.276622 5.188222 37 H 9.161052 9.272270 9.286155 5.752265 6.831296 38 H 11.067648 10.170147 11.038250 7.126960 8.952601 39 H 9.445514 8.056366 9.740798 5.017032 8.070771 40 H 7.104563 6.895753 7.693846 2.720339 5.607871 41 H 3.369387 4.936162 4.632681 3.169046 4.498648 42 H 3.388696 7.173533 4.914119 6.929302 6.028642 43 H 2.136620 7.312339 3.797393 6.553454 4.553609 44 H 2.910919 5.169236 2.591015 3.587320 2.495494 45 H 4.138723 4.678934 3.749080 2.457922 3.186910 46 H 4.313534 7.396291 6.329763 2.594841 3.060717 47 H 4.467887 8.582591 6.730946 3.865424 2.512341 48 H 3.138946 7.664469 5.715972 3.690801 2.475750 36 37 38 39 40 36 H 0.000000 37 H 2.232770 0.000000 38 H 4.672985 2.455230 0.000000 39 H 6.326078 4.959138 4.305893 0.000000 40 H 4.797523 4.301042 4.958506 2.472358 0.000000 41 H 8.238045 8.917444 10.220595 7.420093 5.481258 42 H 11.050492 12.293771 13.995799 11.648930 9.527618 43 H 9.631912 11.168368 13.153668 11.560921 9.227368 44 H 5.669895 6.937264 8.907996 8.127700 5.891868 45 H 4.787508 5.591254 7.338604 6.452643 4.356414 46 H 5.856433 6.833572 8.401180 6.354388 4.040537 47 H 5.455791 6.915242 8.805587 7.533477 5.176073 48 H 6.741147 8.084778 9.887284 8.061021 5.689052 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954904 2.522273 0.000000 44 H 4.575433 6.130230 4.642192 0.000000 45 H 4.490384 7.181913 6.122221 1.771904 0.000000 46 H 3.503644 6.486312 6.154020 4.705896 4.368692 47 H 4.871655 6.913019 6.052397 4.830461 4.890011 48 H 3.490701 5.188675 4.654863 4.425408 4.772071 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397260 0.0702941 0.0646509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4250548380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000361 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2980 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2313 855. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977125 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011236 -0.000039371 0.000010338 2 9 -0.000000445 0.000000926 0.000002975 3 9 -0.000003510 -0.000000996 -0.000000773 4 8 -0.000054612 -0.000055414 0.000077277 5 7 -0.000142538 0.000219424 0.000192402 6 7 0.000037148 -0.000069422 -0.000118961 7 7 0.000003125 -0.000012557 -0.000017397 8 7 0.000013271 0.000028590 0.000004853 9 7 -0.010066455 0.006883738 -0.009582801 10 6 0.000005822 -0.000017665 -0.000024503 11 6 0.000005205 -0.000014102 -0.000027468 12 6 0.000015888 -0.000064946 -0.000111746 13 6 0.000032638 -0.000010128 0.000001308 14 6 -0.000029198 0.000007030 -0.000089011 15 6 -0.000029060 0.000001994 -0.000003598 16 6 0.000027579 0.000004112 0.000011795 17 6 -0.000017065 0.000002892 -0.000000773 18 6 0.000026174 -0.000010423 0.000002983 19 6 0.009798986 -0.006695150 0.009320709 20 6 -0.000041666 0.000028723 -0.000037195 21 6 0.000030766 -0.000033822 0.000074933 22 6 -0.000193068 0.000079152 0.000065923 23 6 0.000336020 -0.000230689 0.000322748 24 6 0.000042674 0.000030739 -0.000218577 25 6 0.000075542 -0.000033662 0.000024027 26 6 0.000101779 -0.000001575 0.000007774 27 6 -0.000028393 -0.000045922 -0.000017778 28 6 -0.000001799 -0.000000401 -0.000000773 29 6 -0.000001718 0.000000916 0.000000611 30 6 -0.000003162 -0.000001376 0.000000072 31 6 0.000020696 0.000030857 0.000010862 32 1 -0.000001289 0.000003252 0.000002428 33 1 -0.000007868 0.000016051 0.000024976 34 1 0.000008019 0.000012980 0.000002807 35 1 0.000009070 0.000023734 0.000023926 36 1 0.000001475 0.000006055 0.000004076 37 1 0.000007651 -0.000008130 0.000006377 38 1 0.000003503 0.000002343 -0.000007627 39 1 -0.000006481 0.000002031 -0.000000102 40 1 0.000006541 -0.000005472 0.000004160 41 1 0.000002217 0.000005649 0.000001366 42 1 -0.000003378 -0.000001342 -0.000000571 43 1 -0.000000925 0.000001552 0.000001347 44 1 -0.000059745 -0.000090374 0.000039450 45 1 0.000094083 0.000050041 0.000012536 46 1 -0.000006029 -0.000004943 0.000007313 47 1 -0.000004976 0.000004544 -0.000005301 48 1 0.000008743 0.000000556 0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.010066455 RMS 0.001804458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510617 RMS 0.000962707 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 ITU= 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315983 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 0.00001 0.00000 0.00004 0.00004 3.29235 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56945 0.00000 0.00000 0.00000 0.00000 2.56946 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66519 0.00000 0.00000 0.00000 0.00000 2.66519 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R9 2.73371 -0.00000 0.00000 -0.00001 -0.00001 2.73370 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50681 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50111 -0.00000 0.00000 -0.00001 -0.00001 2.50110 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60596 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92992 0.00000 0.00000 0.00001 0.00001 2.92993 R19 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06444 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88794 -0.00000 0.00000 -0.00000 -0.00000 2.88794 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85576 0.00000 0.00000 0.00001 0.00001 1.85577 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12167 0.00000 0.00000 0.00001 0.00001 2.12168 A5 2.24233 -0.00001 0.00000 -0.00003 -0.00003 2.24230 A6 1.77569 -0.00000 0.00000 -0.00000 -0.00000 1.77569 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13693 -0.00000 0.00000 -0.00001 -0.00001 2.13693 A14 2.21359 0.00000 0.00000 0.00001 0.00001 2.21360 A15 1.96400 0.00000 0.00000 0.00001 0.00001 1.96401 A16 1.88166 -0.00001 0.00000 -0.00002 -0.00002 1.88164 A17 1.88128 0.00001 0.00000 0.00003 0.00003 1.88131 A18 1.93294 0.00000 0.00000 0.00001 0.00001 1.93296 A19 1.90969 -0.00001 0.00000 -0.00002 -0.00002 1.90967 A20 1.89220 -0.00000 0.00000 -0.00001 -0.00001 1.89219 A21 1.91487 -0.00000 0.00000 -0.00000 -0.00000 1.91487 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92668 A23 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A24 1.90600 -0.00000 0.00000 -0.00001 -0.00001 1.90599 A25 1.92062 0.00001 0.00000 0.00003 0.00003 1.92065 A26 1.93031 -0.00001 0.00000 -0.00002 -0.00002 1.93029 A27 1.93878 0.00000 0.00000 0.00001 0.00001 1.93879 A28 1.92618 0.00001 0.00000 0.00002 0.00002 1.92620 A29 1.88137 -0.00000 0.00000 -0.00001 -0.00001 1.88136 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90410 0.00000 0.00000 0.00001 0.00001 1.90410 A32 1.88867 -0.00000 0.00000 -0.00001 -0.00001 1.88865 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A39 1.98741 0.00000 0.00000 0.00001 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3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D123 -0.02103 0.00000 0.00000 0.00000 0.00000 -0.02103 D124 -3.13872 0.00000 0.00000 0.00001 0.00001 -3.13871 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031821 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.157992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898147 8.116033 6.743093 2 9 0 -1.888803 10.876553 2.936093 3 9 0 2.409946 9.410337 -0.036224 4 8 0 1.158570 8.359291 4.468684 5 7 0 1.096894 11.265248 4.973735 6 7 0 2.328935 11.019833 5.491509 7 7 0 2.362860 12.874673 4.172312 8 7 0 -0.470173 7.313600 6.521509 9 7 0 3.578313 4.001204 12.051431 10 6 0 3.040211 12.015534 4.979260 11 6 0 1.142351 12.363079 4.191097 12 6 0 -0.008643 10.356881 5.186689 13 6 0 0.018569 9.149684 4.214147 14 6 0 -1.283239 8.305620 4.405629 15 6 0 -1.282408 7.079251 3.493755 16 6 0 -1.427016 7.885659 5.838606 17 6 0 -2.152148 7.394323 8.104757 18 6 0 -0.857949 7.030547 7.814258 19 6 0 2.831995 4.511310 11.340757 20 6 0 0.085903 6.387149 8.729103 21 6 0 -0.214974 6.227682 10.091642 22 6 0 0.678457 5.613360 10.950655 23 6 0 1.908252 5.142396 10.461348 24 6 0 2.222087 5.299021 9.102325 25 6 0 1.318615 5.914192 8.252207 26 6 0 0.132494 9.638781 2.779779 27 6 0 1.232123 9.287791 1.994733 28 6 0 1.336557 9.766684 0.697750 29 6 0 0.382173 10.596676 0.129520 30 6 0 -0.716186 10.958001 0.902428 31 6 0 -0.818265 10.478687 2.198238 32 1 0 4.091467 12.126675 5.207645 33 1 0 0.269749 12.748292 3.680521 34 1 0 0.997695 7.912440 5.319618 35 1 0 -2.135249 8.942146 4.148713 36 1 0 -2.702523 7.265243 9.025532 37 1 0 -1.154954 6.596898 10.489317 38 1 0 0.436289 5.497566 12.001565 39 1 0 3.171090 4.935451 8.722834 40 1 0 1.559063 6.029675 7.200993 41 1 0 2.000426 8.644165 2.403818 42 1 0 0.499276 10.951139 -0.887878 43 1 0 -1.490862 11.609597 0.514849 44 1 0 -0.934325 10.924828 5.072597 45 1 0 0.049833 9.995423 6.215957 46 1 0 -0.409333 6.454954 3.698042 47 1 0 -2.181653 6.479868 3.651833 48 1 0 -1.252703 7.379567 2.443182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809625 0.000000 3 F 8.706906 5.428048 0.000000 4 O 4.657152 4.239331 4.792164 0.000000 5 N 5.385957 3.635582 5.501317 2.950164 0.000000 6 N 6.109083 4.933558 5.757854 3.081301 1.358765 7 N 7.545314 4.857711 5.451203 4.682609 2.198908 8 N 2.566721 5.249986 7.462926 2.821412 4.524028 9 N 9.330316 12.658956 13.294180 9.074477 10.441147 10 C 7.319925 5.455913 5.686771 4.143594 2.083132 11 C 6.393411 3.601761 5.309965 4.013432 1.349007 12 C 3.974044 2.978295 5.833039 2.422454 1.446614 13 C 3.996403 2.872902 4.883879 1.410359 2.493064 14 C 2.847386 3.022572 5.881333 2.443213 3.840205 15 C 3.774086 3.885641 5.614998 2.923588 5.037260 16 C 1.742238 4.193242 7.180568 2.964165 4.305781 17 C 1.712165 6.237817 9.547387 5.011292 5.945051 18 C 2.547172 6.296897 8.830210 4.126109 5.461014 19 C 8.183341 11.551650 12.394123 8.051875 9.442734 20 C 3.979677 7.590334 9.558860 4.815717 6.238649 21 C 4.688077 8.695722 10.935866 6.168309 7.300071 22 C 6.062924 9.925987 11.752727 7.055961 8.236655 23 C 6.765309 10.194491 11.343106 6.842694 8.262053 24 C 6.302248 9.275274 10.022540 5.653933 7.342151 25 C 4.990652 7.948184 9.061574 4.507679 6.279438 26 C 5.216454 2.375322 3.628891 2.354215 2.896361 27 C 6.401490 3.626363 2.350972 2.643474 3.578139 28 C 7.563302 4.079821 1.348282 4.028943 4.537310 29 C 7.788031 3.621121 2.355151 4.943383 4.942088 30 C 6.852088 2.348927 3.612344 4.794392 4.467348 31 C 5.528449 1.359698 4.068850 3.681663 3.462643 32 H 8.203508 6.518158 6.140372 4.831266 3.124778 33 H 6.393178 2.952444 5.434756 4.546926 2.134476 34 H 4.152748 4.774833 5.737874 0.974498 3.372061 35 H 2.827593 2.296326 6.196104 3.360260 4.064999 36 H 2.443695 7.126358 10.623286 6.072055 6.844901 37 H 4.402350 8.712357 11.463462 6.686288 7.568748 38 H 6.754728 10.794551 12.810678 8.090455 9.115533 39 H 7.132399 9.715224 9.865346 5.819854 7.643583 40 H 4.942598 7.319110 8.033068 3.612895 5.708371 41 H 6.565383 4.515859 2.590084 2.248009 3.780333 42 H 8.821113 4.509018 2.598085 5.987078 5.900366 43 H 7.278493 2.560885 4.511843 5.763401 5.166887 44 H 3.812674 2.340514 6.291096 3.365546 2.061919 45 H 3.535613 3.910525 6.708371 2.638029 2.062016 46 H 4.269158 4.724398 5.534200 2.584320 5.199523 47 H 3.570194 4.464178 6.578161 3.918746 5.949467 48 H 4.662521 3.588384 4.866876 3.297993 5.198348 6 7 8 9 10 6 N 0.000000 7 N 2.276371 0.000000 8 N 4.757318 6.668609 0.000000 9 N 9.687862 11.928801 7.611980 0.000000 10 C 1.326549 1.359445 6.067084 10.702085 0.000000 11 C 2.214354 1.323527 5.790362 11.731995 2.084194 12 C 2.448814 3.604478 3.355043 10.019259 3.477020 13 C 3.235260 4.401477 2.988979 10.030037 4.234243 14 C 4.646922 5.850189 2.474294 10.031001 5.725795 15 C 5.706226 6.880068 3.143555 10.311877 6.727455 16 C 4.904151 6.483052 1.307348 8.873641 6.144141 17 C 6.328783 8.116875 2.311326 7.741296 7.621346 18 C 5.609437 7.602051 1.379017 6.841855 6.934187 19 C 8.765138 11.025087 6.479374 1.149894 9.839988 20 C 6.080704 8.248445 2.457845 5.378431 7.380242 21 C 7.113185 9.266401 3.740346 4.815289 8.380448 22 C 7.858517 10.075208 4.881342 3.495700 9.067704 23 C 7.708472 9.977312 5.088552 2.572895 8.864234 24 C 6.765878 9.039655 4.238798 3.495840 7.923417 25 C 5.891500 8.135373 2.855420 4.816623 7.134595 26 C 3.753018 4.169494 4.446371 11.385054 4.352182 27 C 4.053445 4.345819 5.223691 11.601283 4.429127 28 C 5.053249 4.773413 6.572524 12.929513 5.127484 29 C 5.720129 5.045449 7.236201 13.994553 5.709492 30 C 5.507836 4.883267 6.701959 13.825340 5.643532 31 C 4.587302 4.444915 5.369322 12.584637 4.998382 32 H 2.100523 2.149303 6.760214 10.635977 1.081504 33 H 3.241526 2.153820 6.176939 12.551106 3.146286 34 H 3.384913 5.272926 1.989419 8.202113 4.595987 35 H 5.103805 5.974806 3.324876 10.932093 6.076258 36 H 7.204293 8.982069 3.354975 7.697981 8.480364 37 H 7.528473 9.575491 4.089754 5.619755 8.793278 38 H 8.744047 10.928430 5.843857 3.480503 9.928599 39 H 6.940489 9.186498 4.874446 3.481122 8.009934 40 H 5.330733 7.528147 2.495588 5.631946 6.554418 41 H 3.909675 4.599579 4.982935 10.822349 4.368087 42 H 6.636939 5.725247 8.310869 15.006925 6.481713 43 H 6.301256 5.461559 7.455022 14.719949 6.373882 44 H 3.291410 3.934950 3.918641 10.816866 4.122534 45 H 2.601643 4.220979 2.748808 9.079295 3.814791 46 H 5.617184 7.008764 2.951769 9.576081 6.667902 47 H 6.658911 7.862381 3.443735 10.482091 7.724864 48 H 5.947434 6.801351 4.153247 11.272556 6.808304 11 12 13 14 15 11 C 0.000000 12 C 2.518098 0.000000 13 C 3.404310 1.550453 0.000000 14 C 4.732069 2.538173 1.563270 0.000000 15 C 5.855304 3.902738 2.549157 1.528233 0.000000 16 C 5.418784 2.922964 2.515222 1.500154 2.483854 17 C 7.131549 4.678299 4.788544 3.907559 4.702877 18 C 6.750139 4.323185 4.268468 3.664073 4.341576 19 C 10.752805 8.950557 8.956475 8.912235 9.224861 20 C 7.577685 5.321316 5.293483 4.924176 5.455286 21 C 8.619852 6.414937 6.567921 6.147337 6.737707 22 C 9.563760 7.496425 7.636856 7.343969 7.848514 23 C 9.593796 7.660768 7.658771 7.540778 7.904370 24 C 8.671039 6.774239 6.601317 6.586798 6.848852 25 C 7.623111 5.558462 5.335209 5.223479 5.546670 26 C 3.230082 2.515711 1.519739 2.534759 3.010466 27 C 3.780142 3.587623 2.533295 3.619962 3.667095 28 C 4.356886 4.723184 3.805631 4.769319 4.679629 29 C 4.493824 5.077913 4.348583 5.129098 5.144044 30 C 4.030353 4.383704 3.844133 4.430473 4.698967 31 C 3.371414 3.098575 2.555471 3.132251 3.667419 32 H 3.128345 4.465816 5.141791 6.643128 7.569177 33 H 1.081901 2.839875 3.646618 4.761815 5.880655 34 H 4.593764 2.646824 1.926532 2.488499 3.037574 35 H 4.737852 2.757050 2.164783 1.094117 2.150973 36 H 8.008917 5.617111 5.839939 4.943709 5.714182 37 H 8.842738 6.600709 6.875437 6.320399 7.013329 38 H 10.422917 8.381732 8.611407 8.278900 8.822611 39 H 8.934320 7.211583 6.930108 7.059557 7.195331 40 H 7.024608 5.023925 4.585719 4.590497 4.787398 41 H 4.214378 3.835900 2.731409 3.860611 3.796567 42 H 5.310660 6.124663 5.432033 6.180401 6.112662 43 H 4.584359 5.058889 4.691946 5.108575 5.425990 44 H 2.675479 1.092002 2.189996 2.725222 4.171615 45 H 3.301431 1.092458 2.173361 2.812437 4.205866 46 H 6.128357 4.195433 2.776875 2.165492 1.092584 47 H 6.778789 4.702019 3.505009 2.169960 1.092195 48 H 5.798869 4.235436 2.808160 2.170186 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226714 1.375381 0.000000 19 C 7.732986 6.604933 5.691962 0.000000 20 C 3.590185 2.532406 1.463475 4.228537 0.000000 21 C 4.722949 3.010216 2.498897 3.713522 1.404446 22 C 5.977408 4.391274 3.769078 2.450392 2.425935 23 C 6.326077 5.206874 4.268965 1.423001 2.805537 24 C 5.537014 4.951703 3.760841 2.450112 2.426232 25 C 4.153390 3.776072 2.485051 3.714504 1.403815 26 C 3.855117 6.213901 5.755852 10.337727 6.780098 27 C 4.879791 7.236775 6.582584 10.617086 7.421542 28 C 6.132210 8.524255 7.933914 11.963649 8.802728 29 C 6.573921 8.960037 8.562148 12.989424 9.579182 30 C 5.857510 8.163047 7.950999 12.771379 9.099059 31 C 4.510726 6.795551 6.590214 11.511717 7.759536 32 H 6.988418 8.352912 7.567143 9.858758 7.835008 33 H 5.584043 7.355571 7.145074 11.536559 8.123183 34 H 2.479777 4.236385 3.231776 7.154471 3.844797 35 H 2.115064 4.248097 4.326884 9.799557 5.695744 36 H 3.488314 1.080464 2.219172 6.601159 2.938408 37 H 4.833636 2.704886 2.726207 4.579344 2.163810 38 H 6.867092 5.048049 4.643126 2.673720 3.409272 39 H 6.177789 5.896179 4.631208 2.673650 3.409669 40 H 3.770602 4.056123 2.686965 4.589492 2.152465 41 H 4.911259 7.162868 6.328264 9.881339 6.983462 42 H 7.638937 10.027387 9.640554 14.016151 10.653038 43 H 6.497244 8.707040 8.640002 13.648189 9.860736 44 H 3.172706 4.810567 4.763188 9.726675 5.916200 45 H 2.602803 3.896409 3.488427 8.004967 4.397368 46 H 2.768503 4.831041 4.180406 8.526139 5.055831 47 H 2.706972 4.545947 4.402411 9.387835 5.561392 48 H 3.437356 5.732596 5.396861 10.201887 6.503043 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789341 2.428564 1.403555 0.000000 25 C 2.415304 2.789609 2.413223 1.384702 0.000000 26 C 8.075869 9.124982 9.076194 7.948239 6.725096 27 C 8.776006 9.696212 9.451192 8.210249 7.109475 28 C 10.157608 11.081753 10.818444 9.559345 8.480085 29 C 10.894428 11.917138 11.782392 10.581195 9.422347 30 C 10.347405 11.466345 11.492689 10.387292 9.143286 31 C 8.985590 10.125037 10.207296 9.150907 7.877272 32 H 8.786181 9.330276 9.008217 8.079602 7.453389 33 H 9.157280 10.194564 10.320560 9.418026 8.288869 34 H 5.203958 6.090669 5.910977 4.757937 3.563153 35 H 6.809859 8.078624 8.404604 7.536380 6.159249 36 H 2.898451 4.226800 5.275157 5.303179 4.311951 37 H 1.085370 2.131097 3.391104 3.874614 3.404305 38 H 2.145931 1.084650 2.159881 3.410877 3.874243 39 H 3.874136 3.411153 2.158708 1.084806 2.147344 40 H 3.397391 3.874113 3.396928 2.142084 1.084529 41 H 8.357632 9.164158 8.786050 7.490602 6.490090 42 H 11.973766 12.987488 12.826989 11.606838 10.468205 43 H 11.059288 12.229752 12.341455 11.285128 10.009870 44 H 6.911689 8.084820 8.399726 7.606008 6.347608 45 H 5.411740 6.481898 6.710361 5.925032 4.734192 46 H 6.400590 7.381867 7.268860 6.121016 4.900882 47 H 6.738142 7.886943 8.055163 7.105997 5.808210 48 H 7.804016 8.900897 8.904357 7.794039 6.519492 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408521 1.386510 0.000000 29 C 2.829095 2.431999 1.386586 0.000000 30 C 2.446436 2.789022 2.382201 1.390803 0.000000 31 C 1.395555 2.379861 2.720601 2.394695 1.385383 32 H 5.268550 5.153437 5.787767 6.472025 6.558523 33 H 3.240252 3.967759 4.350286 4.153516 3.448914 34 H 3.190550 3.605747 4.991465 5.875467 5.632442 35 H 2.738966 4.012268 4.964116 5.022827 4.076246 36 H 7.258129 8.306882 9.587666 9.987634 9.141489 37 H 8.387344 9.224803 10.589143 11.210993 10.541356 38 H 10.113520 10.730137 12.116604 12.920886 12.423180 39 H 8.165432 8.244380 9.545067 10.661734 10.608524 40 H 5.882845 6.150394 7.503793 8.499900 8.314870 41 H 2.149367 1.082541 2.147427 3.406388 3.871433 42 H 3.912611 3.407821 2.148997 1.083723 2.163930 43 H 3.413108 3.872401 3.379952 2.163965 1.083936 44 H 2.837082 4.104466 5.063348 5.125901 4.176003 45 H 3.455625 4.440416 5.670855 6.125086 5.454075 46 H 3.357608 3.690610 4.797650 5.524011 5.309148 47 H 4.011793 4.720623 5.648679 5.993997 5.455318 48 H 2.671351 3.164931 3.930538 4.286682 3.932806 31 32 33 34 35 31 C 0.000000 32 H 5.989813 0.000000 33 H 2.920966 4.162216 0.000000 34 H 4.430164 5.229124 5.157713 0.000000 35 H 2.810651 7.073511 4.526584 3.499522 0.000000 36 H 7.777442 9.185210 8.213852 5.276768 5.188176 37 H 9.160984 9.273587 9.285964 5.752420 6.831137 38 H 11.067551 10.171664 11.038140 7.127075 8.952386 39 H 9.445251 8.057130 9.740799 5.016770 8.070528 40 H 7.104431 6.896369 7.693884 2.720203 5.607748 41 H 3.369385 4.935764 4.633473 3.169035 4.498585 42 H 3.388693 7.172247 4.914541 6.929295 6.028601 43 H 2.136619 7.311095 3.797086 6.553449 4.553624 44 H 2.911091 5.169261 2.590886 3.587227 2.495357 45 H 4.138744 4.679074 3.749011 2.457781 3.187079 46 H 4.313591 7.396250 6.329894 2.594900 3.060721 47 H 4.467921 8.582483 6.730775 3.865492 2.512341 48 H 3.138993 7.664036 5.715949 3.690818 2.475758 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.672642 2.455092 0.000000 39 H 6.326048 4.959387 4.306413 0.000000 40 H 4.797571 4.301244 4.958755 2.472238 0.000000 41 H 8.238098 8.917568 10.220780 7.419904 5.481171 42 H 11.050478 12.293757 13.995827 11.648729 9.527528 43 H 9.631888 11.168258 13.153534 11.560667 9.227247 44 H 5.669637 6.936895 8.907544 8.127195 5.891482 45 H 4.787803 5.591340 7.338482 6.452131 4.356056 46 H 5.856402 6.833558 8.401200 6.354278 4.040558 47 H 5.455709 6.915128 8.805485 7.533401 5.176115 48 H 6.741097 8.084703 9.887230 8.060873 5.689025 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954905 2.522273 0.000000 44 H 4.575650 6.130512 4.642382 0.000000 45 H 4.490336 7.181913 6.122249 1.771900 0.000000 46 H 3.503513 6.486287 6.154085 4.705825 4.368713 47 H 4.871500 6.912932 6.052435 4.830328 4.890132 48 H 3.490503 5.188595 4.654926 4.425389 4.772121 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398906 0.0703425 0.0647024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3126414159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000484 0.000191 -0.000270 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1315 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1150. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902554 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012274 -0.000007349 -0.000067204 2 9 -0.000000854 0.000003609 0.000001693 3 9 -0.000000858 -0.000001719 -0.000003017 4 8 -0.000047203 -0.000049470 0.000065882 5 7 -0.000140517 0.000219112 0.000187995 6 7 0.000034819 -0.000068011 -0.000119482 7 7 0.000007189 -0.000010782 -0.000017194 8 7 0.000001598 0.000035435 0.000029026 9 7 0.030594691 -0.020909328 0.029109790 10 6 0.000006473 -0.000015253 -0.000025522 11 6 0.000004319 -0.000016357 -0.000024389 12 6 0.000013666 -0.000068191 -0.000108865 13 6 0.000022751 -0.000017717 0.000001034 14 6 -0.000027668 0.000002699 -0.000084435 15 6 -0.000026576 0.000010851 -0.000007287 16 6 -0.000041100 0.000038983 -0.000012000 17 6 0.000050457 -0.000025995 -0.000000093 18 6 -0.000075393 0.000025989 -0.000009123 19 6 -0.029758094 0.020343887 -0.028320669 20 6 0.000133705 -0.000081667 0.000115313 21 6 -0.000089500 0.000095100 -0.000228998 22 6 0.000597482 -0.000235757 -0.000199297 23 6 -0.001014029 0.000696828 -0.000983750 24 6 -0.000121485 -0.000089614 0.000662214 25 6 -0.000218378 0.000121052 -0.000069683 26 6 0.000105533 0.000000310 0.000011806 27 6 -0.000028904 -0.000043703 -0.000019273 28 6 -0.000004762 0.000000516 0.000000329 29 6 -0.000000321 0.000000345 -0.000000371 30 6 -0.000004378 -0.000000920 0.000000378 31 6 0.000020757 0.000029120 0.000010222 32 1 -0.000000943 0.000003410 0.000002186 33 1 -0.000007750 0.000015880 0.000025219 34 1 -0.000004342 0.000004834 0.000017158 35 1 0.000009314 0.000023719 0.000020671 36 1 0.000008353 0.000003026 0.000000162 37 1 -0.000020676 0.000011677 -0.000018226 38 1 0.000001375 -0.000004405 0.000024034 39 1 0.000023046 -0.000009561 -0.000005377 40 1 -0.000018524 0.000010203 -0.000015023 41 1 0.000002127 0.000005391 0.000002519 42 1 -0.000003261 -0.000001269 -0.000000780 43 1 -0.000001034 0.000001730 0.000001057 44 1 -0.000059951 -0.000090959 0.000039248 45 1 0.000092887 0.000047749 0.000011431 46 1 -0.000005333 -0.000005595 0.000007392 47 1 -0.000005849 0.000004927 -0.000003776 48 1 0.000009414 -0.000002762 -0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.030594691 RMS 0.005480958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122388 RMS 0.002924054 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 ITU= 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314913 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 -0.00004 0.00000 -0.00004 -0.00004 3.29231 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56946 0.00000 0.00000 0.00000 0.00000 2.56946 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66519 -0.00000 0.00000 -0.00000 -0.00000 2.66519 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54925 0.00000 0.00000 0.00000 0.00000 2.54926 R9 2.73370 0.00000 0.00000 0.00000 0.00000 2.73371 R10 2.50681 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60596 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R18 2.92993 0.00000 0.00000 0.00000 0.00000 2.92993 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88794 0.00000 0.00000 0.00000 0.00000 2.88794 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R45 2.62012 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85577 -0.00001 0.00000 -0.00001 -0.00001 1.85575 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12168 0.00001 0.00000 0.00001 0.00001 2.12169 A5 2.24230 -0.00001 0.00000 -0.00001 -0.00001 2.24229 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77569 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14686 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13692 A14 2.21360 0.00000 0.00000 0.00000 0.00000 2.21360 A15 1.96401 0.00001 0.00000 0.00001 0.00001 1.96402 A16 1.88164 -0.00001 0.00000 -0.00001 -0.00001 1.88163 A17 1.88131 0.00001 0.00000 0.00001 0.00001 1.88132 A18 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A19 1.90967 -0.00001 0.00000 -0.00001 -0.00001 1.90966 A20 1.89219 -0.00000 0.00000 -0.00000 -0.00000 1.89219 A21 1.91487 0.00000 0.00000 0.00000 0.00000 1.91488 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A24 1.90599 -0.00001 0.00000 -0.00001 -0.00001 1.90598 A25 1.92065 0.00001 0.00000 0.00001 0.00001 1.92066 A26 1.93029 0.00001 0.00000 0.00001 0.00001 1.93030 A27 1.93879 0.00000 0.00000 0.00001 0.00001 1.93880 A28 1.92620 -0.00001 0.00000 -0.00002 -0.00002 1.92618 A29 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90410 -0.00000 0.00000 -0.00000 -0.00000 1.90410 A32 1.88865 0.00000 0.00000 0.00000 0.00000 1.88866 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14101 0.00002 0.00000 0.00002 0.00002 2.14104 A41 2.15474 -0.00001 0.00000 -0.00001 -0.00001 2.15473 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10153 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20324 0.00004 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09681 0.00006 0.00000 0.00006 0.00006 2.09687 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07476 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09756 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08069 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09177 0.00003 0.00000 0.00004 0.00004 2.09181 A66 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A75 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 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1.13317 0.00010 0.00000 0.00011 0.00011 1.13328 D31 -3.03618 0.00009 0.00000 0.00010 0.00010 -3.03608 D32 -0.91425 0.00010 0.00000 0.00010 0.00010 -0.91415 D33 -3.04256 0.00010 0.00000 0.00010 0.00010 -3.04246 D34 -0.92873 0.00009 0.00000 0.00009 0.00009 -0.92864 D35 1.19320 0.00009 0.00000 0.00010 0.00010 1.19330 D36 -0.95771 0.00009 0.00000 0.00010 0.00010 -0.95761 D37 1.15613 0.00008 0.00000 0.00009 0.00009 1.15621 D38 -3.00513 0.00009 0.00000 0.00009 0.00009 -3.00504 D39 -1.00641 -0.00001 0.00000 -0.00001 -0.00001 -1.00641 D40 1.13237 -0.00000 0.00000 -0.00000 -0.00000 1.13236 D41 -3.09160 -0.00001 0.00000 -0.00001 -0.00001 -3.09160 D42 -3.11305 -0.00000 0.00000 -0.00000 -0.00000 -3.11305 D43 -0.97427 0.00000 0.00000 0.00000 0.00000 -0.97427 D44 1.08495 -0.00000 0.00000 -0.00000 -0.00000 1.08495 D45 1.05406 -0.00001 0.00000 -0.00001 -0.00001 1.05405 D46 -3.09036 -0.00000 0.00000 -0.00000 -0.00000 -3.09036 D47 -1.03113 -0.00001 0.00000 -0.00001 -0.00001 -1.03114 D48 -0.00700 0.00003 0.00000 0.00003 0.00003 -0.00697 D49 -3.11610 0.00003 0.00000 0.00003 0.00003 -3.11607 D50 2.07110 0.00004 0.00000 0.00004 0.00004 2.07114 D51 -1.03799 0.00004 0.00000 0.00004 0.00004 -1.03796 D52 -2.10471 0.00004 0.00000 0.00004 0.00004 -2.10467 D53 1.06938 0.00003 0.00000 0.00003 0.00003 1.06942 D54 1.01854 0.00000 0.00000 0.00000 0.00000 1.01855 D55 3.11498 0.00000 0.00000 0.00000 0.00000 3.11498 D56 -1.07448 0.00000 0.00000 0.00000 0.00000 -1.07447 D57 -1.12183 0.00001 0.00000 0.00001 0.00001 -1.12182 D58 0.97460 0.00001 0.00000 0.00001 0.00001 0.97461 D59 3.06833 0.00001 0.00000 0.00001 0.00001 3.06835 D60 3.09009 0.00001 0.00000 0.00001 0.00001 3.09010 D61 -1.09666 0.00000 0.00000 0.00000 0.00000 -1.09665 D62 0.99707 0.00001 0.00000 0.00001 0.00001 0.99708 D63 2.26934 0.00003 0.00000 0.00003 0.00003 2.26937 D64 -0.87546 0.00002 0.00000 0.00003 0.00003 -0.87544 D65 -1.86609 0.00003 0.00000 0.00003 0.00003 -1.86606 D66 1.27229 0.00003 0.00000 0.00003 0.00003 1.27232 D67 0.21460 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-0.00537 D104 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D105 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D106 3.11615 0.00000 0.00000 0.00000 0.00000 3.11615 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D111 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D112 -3.13793 0.00000 0.00000 0.00000 0.00000 -3.13793 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D118 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D120 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D123 -0.02103 -0.00000 0.00000 -0.00000 -0.00000 -0.02103 D124 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031566 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.532598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898732 8.116515 6.742451 2 9 0 -1.888759 10.877058 2.935511 3 9 0 2.410114 9.410289 -0.036361 4 8 0 1.158179 8.359454 4.468432 5 7 0 1.096618 11.265499 4.973402 6 7 0 2.328671 11.020008 5.491110 7 7 0 2.362630 12.874883 4.171962 8 7 0 -0.470795 7.313955 6.521099 9 7 0 3.595017 3.989215 12.068053 10 6 0 3.039974 12.015689 4.978857 11 6 0 1.142096 12.363345 4.190787 12 6 0 -0.008941 10.357146 5.186314 13 6 0 0.018278 9.149950 4.213771 14 6 0 -1.283618 8.306003 4.405122 15 6 0 -1.282810 7.079631 3.493251 16 6 0 -1.427559 7.886070 5.838092 17 6 0 -2.152851 7.394751 8.104198 18 6 0 -0.858656 7.030907 7.813831 19 6 0 2.831552 4.511110 11.341036 20 6 0 0.085156 6.387435 8.728778 21 6 0 -0.215708 6.227939 10.091213 22 6 0 0.677815 5.613498 10.950265 23 6 0 1.907401 5.142564 10.461158 24 6 0 2.221214 5.299182 9.102409 25 6 0 1.317809 5.914438 8.252071 26 6 0 0.132402 9.639031 2.779413 27 6 0 1.232068 9.287902 1.994479 28 6 0 1.336692 9.766774 0.697503 29 6 0 0.382469 10.596880 0.129170 30 6 0 -0.715924 10.958345 0.901965 31 6 0 -0.818194 10.479052 2.197768 32 1 0 4.091245 12.126774 5.207201 33 1 0 0.269491 12.748611 3.680258 34 1 0 0.997160 7.912626 5.319360 35 1 0 -2.135549 8.942601 4.148121 36 1 0 -2.703306 7.265702 9.024927 37 1 0 -1.155693 6.597173 10.488885 38 1 0 0.435608 5.497685 12.001179 39 1 0 3.170244 4.935563 8.722994 40 1 0 1.558373 6.029896 7.200874 41 1 0 2.000251 8.644186 2.403647 42 1 0 0.499720 10.951321 -0.888219 43 1 0 -1.490479 11.610035 0.514303 44 1 0 -0.934605 10.925116 5.072193 45 1 0 0.049485 9.995675 6.215580 46 1 0 -0.409813 6.455255 3.697627 47 1 0 -2.182127 6.480333 3.651244 48 1 0 -1.252973 7.379936 2.442676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809723 0.000000 3 F 8.706892 5.428050 0.000000 4 O 4.657113 4.239340 4.792155 0.000000 5 N 5.385950 3.635431 5.501345 2.950234 0.000000 6 N 6.109162 4.933380 5.757669 3.081310 1.358765 7 N 7.545290 4.857409 5.451206 4.682702 2.198911 8 N 2.566706 5.250026 7.462877 2.821359 4.524030 9 N 9.357639 12.685326 13.315737 9.098978 10.465198 10 C 7.319976 5.455653 5.686584 4.143639 2.083134 11 C 6.393344 3.601507 5.310102 4.013539 1.349008 12 C 3.974026 2.978278 5.833069 2.422457 1.446616 13 C 3.996392 2.872915 4.883879 1.410358 2.493072 14 C 2.847385 3.022628 5.881315 2.443202 3.840193 15 C 3.774073 3.885704 5.614963 2.923585 5.037263 16 C 1.742216 4.193292 7.180541 2.964136 4.305776 17 C 1.712202 6.237911 9.547342 5.011224 5.945050 18 C 2.547216 6.296983 8.830165 4.126057 5.461034 19 C 8.184258 11.552467 12.394544 8.052491 9.443439 20 C 3.979798 7.590454 9.558803 4.815681 6.238703 21 C 4.688234 8.695831 10.935723 6.168192 7.300082 22 C 6.063207 9.926160 11.752550 7.055862 8.236711 23 C 6.765506 10.194636 11.343019 6.842695 8.262152 24 C 6.302429 9.275516 10.022674 5.654117 7.342367 25 C 4.990723 7.948301 9.061579 4.507717 6.279526 26 C 5.216464 2.375324 3.628894 2.354214 2.896325 27 C 6.401476 3.626364 2.350974 2.643468 3.578159 28 C 7.563304 4.079822 1.348284 4.028936 4.537304 29 C 7.788066 3.621122 2.355152 4.943379 4.942028 30 C 6.852148 2.348927 3.612345 4.794391 4.467242 31 C 5.528504 1.359699 4.068852 3.681665 3.462535 32 H 8.203593 6.517884 6.140067 4.831290 3.124780 33 H 6.393041 2.952186 5.435063 4.547052 2.134474 34 H 4.152677 4.774843 5.737872 0.974505 3.372141 35 H 2.827616 2.296400 6.196101 3.360254 4.064954 36 H 2.443721 7.126456 10.623241 6.071985 6.844900 37 H 4.402539 8.712535 11.463394 6.686216 7.568799 38 H 6.755021 10.794752 12.810523 8.090371 9.115605 39 H 7.132564 9.715443 9.865458 5.820028 7.643785 40 H 4.942663 7.319223 8.033062 3.612926 5.708449 41 H 6.565340 4.515860 2.590085 2.247998 3.780406 42 H 8.821152 4.509019 2.598085 5.987074 5.900304 43 H 7.278577 2.560884 4.511844 5.763402 5.166753 44 H 3.812584 2.340540 6.291197 3.365545 2.061914 45 H 3.535649 3.910560 6.708354 2.637982 2.062025 46 H 4.269128 4.724452 5.534155 2.584320 5.199556 47 H 3.570179 4.464250 6.578126 3.918741 5.949461 48 H 4.662524 3.588449 4.866843 3.297999 5.198341 6 7 8 9 10 6 N 0.000000 7 N 2.276372 0.000000 8 N 4.757385 6.668633 0.000000 9 N 9.710399 11.950821 7.638941 0.000000 10 C 1.326551 1.359445 6.067150 10.723295 0.000000 11 C 2.214352 1.323528 5.790347 11.755603 2.084193 12 C 2.448820 3.604477 3.354992 10.044769 3.477023 13 C 3.235217 4.401462 2.988952 10.055644 4.234202 14 C 4.646916 5.850142 2.474308 10.057646 5.725766 15 C 5.706208 6.880031 3.143587 10.337848 6.727418 16 C 4.904206 6.483038 1.307368 8.900795 6.144176 17 C 6.328883 8.116890 2.311286 7.768385 7.621434 18 C 5.609546 7.602101 1.379024 6.869170 6.934295 19 C 8.765859 11.025798 6.480218 1.176353 9.840705 20 C 6.080837 8.248542 2.457919 5.405677 7.380386 21 C 7.113279 9.266457 3.740349 4.841633 8.380555 22 C 7.858629 10.075302 4.881431 3.521053 9.067831 23 C 7.708644 9.977473 5.088694 2.600072 8.864434 24 C 6.766156 9.039942 4.239030 3.521135 7.923731 25 C 5.891655 8.135524 2.855523 4.842920 7.134777 26 C 3.752865 4.169394 4.446352 11.410037 4.352014 27 C 4.053290 4.345807 5.223648 11.624823 4.428979 28 C 5.053047 4.773338 6.572489 12.952591 5.127258 29 C 5.719890 5.045245 7.236187 14.018509 5.709186 30 C 5.507596 4.882980 6.701965 13.850433 5.643208 31 C 4.587101 4.444670 5.369331 12.610191 4.998116 32 H 2.100524 2.149302 6.760308 10.655393 1.081504 33 H 3.241524 2.153821 6.176883 12.575422 3.146285 34 H 3.385002 5.273047 1.989340 8.227203 4.596102 35 H 5.103773 5.974699 3.324895 10.959049 6.076186 36 H 7.204406 8.982087 3.354935 7.724303 8.480467 37 H 7.528613 9.575581 4.089766 5.644861 8.793426 38 H 8.744182 10.928545 5.843943 3.501688 9.928751 39 H 6.940734 9.186780 4.874654 3.502203 8.010225 40 H 5.330841 7.528279 2.495681 5.657006 6.554557 41 H 3.909579 4.599679 4.982870 10.844942 4.368038 42 H 6.636687 5.725029 8.310856 15.030527 6.481384 43 H 6.301004 5.461205 7.455043 14.745450 6.373524 44 H 3.291423 3.934942 3.918537 10.842797 4.122541 45 H 2.601693 4.221002 2.748755 9.104933 3.814835 46 H 5.617192 7.008785 2.951793 9.601252 6.667909 47 H 6.658908 7.862330 3.443785 10.508270 7.724834 48 H 5.947373 6.801283 4.153275 11.298136 6.808216 11 12 13 14 15 11 C 0.000000 12 C 2.518094 0.000000 13 C 3.404322 1.550453 0.000000 14 C 4.732025 2.538159 1.563264 0.000000 15 C 5.855285 3.902731 2.549156 1.528233 0.000000 16 C 5.418740 2.922929 2.515205 1.500156 2.483863 17 C 7.131507 4.678267 4.788522 3.907571 4.702883 18 C 6.750137 4.323161 4.268464 3.664117 4.341623 19 C 10.753508 8.951265 8.957190 8.913066 9.225671 20 C 7.577730 5.321326 5.293510 4.924271 5.455383 21 C 8.619854 6.414916 6.567893 6.147391 6.737744 22 C 9.563815 7.496464 7.636873 7.344093 7.848609 23 C 9.593900 7.660823 7.658836 7.540922 7.904517 24 C 8.671270 6.774392 6.601524 6.587057 6.849148 25 C 7.623209 5.558488 5.335278 5.223602 5.546825 26 C 3.230069 2.515719 1.519739 2.534760 3.010468 27 C 3.780240 3.587645 2.533293 3.619945 3.667068 28 C 4.356958 4.723208 3.805632 4.769310 4.679609 29 C 4.493792 5.077930 4.348586 5.129106 5.144048 30 C 4.030213 4.383710 3.844139 4.430498 4.698994 31 C 3.371264 3.098573 2.555477 3.132279 3.667452 32 H 3.128345 4.465820 5.141736 6.643100 7.569131 33 H 1.081901 2.839865 3.646657 4.761758 5.880641 34 H 4.593864 2.646813 1.926528 2.488479 3.037568 35 H 4.737750 2.757036 2.164780 1.094118 2.150971 36 H 8.008870 5.617079 5.839917 4.943717 5.714181 37 H 8.842772 6.600735 6.875459 6.320493 7.013403 38 H 10.422986 8.381788 8.611441 8.279037 8.822718 39 H 8.934553 7.211719 6.930298 7.059799 7.195619 40 H 7.024706 5.023945 4.585784 4.590622 4.787561 41 H 4.214551 3.835925 2.731403 3.860579 3.796520 42 H 5.310627 6.124682 5.432037 6.180409 6.112665 43 H 4.584154 5.058891 4.691954 5.108610 5.426031 44 H 2.675457 1.092001 2.189997 2.725169 4.171577 45 H 3.301432 1.092457 2.173353 2.812457 4.205877 46 H 6.128390 4.195432 2.776877 2.165492 1.092585 47 H 6.778746 4.702006 3.505006 2.169959 1.092195 48 H 5.798846 4.235439 2.808167 2.170192 1.093060 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226768 1.375368 0.000000 19 C 7.733872 6.605814 5.692820 0.000000 20 C 3.590303 2.532481 1.463545 4.229324 0.000000 21 C 4.723030 3.010349 2.498922 3.714210 1.404346 22 C 5.977582 4.391540 3.769219 2.450826 2.425949 23 C 6.326256 5.207038 4.269104 1.423719 2.805605 24 C 5.537264 4.951795 3.760971 2.450515 2.426240 25 C 4.153513 3.776066 2.485067 3.715165 1.403713 26 C 3.855110 6.213897 5.755855 10.338394 6.780122 27 C 4.879766 7.236737 6.582553 10.617638 7.421516 28 C 6.132194 8.524233 7.933892 11.964172 8.802707 29 C 6.573925 8.960053 8.562158 12.990017 9.579200 30 C 5.857530 8.163096 7.951040 12.772065 9.099118 31 C 4.510747 6.795597 6.590257 11.512442 7.759604 32 H 6.988476 8.353046 7.567291 9.859468 7.835194 33 H 5.583954 7.355461 7.145017 11.537248 8.123182 34 H 2.479728 4.236282 3.231697 7.155130 3.844748 35 H 2.115068 4.248140 4.326946 9.800421 5.695860 36 H 3.488309 1.080461 2.219148 6.602029 2.938465 37 H 4.833740 2.705030 2.726219 4.579950 2.163718 38 H 6.867271 5.048310 4.643250 2.673886 3.409264 39 H 6.178021 5.896257 4.631315 2.673765 3.409653 40 H 3.770722 4.056107 2.686963 4.590058 2.152369 41 H 4.911215 7.162794 6.328199 9.881817 6.983394 42 H 7.638942 10.027407 9.640565 14.016720 10.653053 43 H 6.497277 8.707116 8.640064 13.648914 9.860820 44 H 3.172603 4.810474 4.763109 9.727375 5.916171 45 H 2.602805 3.896404 3.488406 8.005664 4.397367 46 H 2.768507 4.831015 4.180427 8.526890 5.055894 47 H 2.706986 4.545968 4.402481 9.388702 5.561524 48 H 3.437369 5.732611 5.396907 10.202663 6.503131 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789070 2.428055 1.403284 0.000000 25 C 2.415036 2.789338 2.413187 1.384830 0.000000 26 C 8.075838 9.124978 9.076235 7.948440 6.725160 27 C 8.775907 9.696110 9.451167 8.210418 7.109506 28 C 10.157514 11.081650 10.818409 9.559508 8.480115 29 C 10.894391 11.917106 11.782399 10.581379 9.422401 30 C 10.347427 11.466396 11.492750 10.387501 9.143366 31 C 8.985623 10.125110 10.207378 9.151126 7.877359 32 H 8.786335 9.330438 9.008464 8.079955 7.453610 33 H 9.157234 10.194585 10.320625 9.418223 8.288930 34 H 5.203826 6.090572 5.910995 4.758135 3.563196 35 H 6.809958 8.078807 8.404770 7.536635 6.159372 36 H 2.898631 4.227136 5.275328 5.303216 4.311912 37 H 1.085379 2.131253 3.391047 3.874351 3.404067 38 H 2.146032 1.084664 2.159618 3.410375 3.873986 39 H 3.873878 3.410651 2.158434 1.084819 2.147436 40 H 3.397152 3.873849 3.396855 2.142226 1.084535 41 H 8.357475 9.163983 8.785980 7.490746 6.490094 42 H 11.973725 12.987447 12.826986 11.607017 10.468255 43 H 11.059349 12.229851 12.341543 11.285348 10.009963 44 H 6.911646 8.084858 8.399753 7.606114 6.347589 45 H 5.411718 6.481938 6.710400 5.925136 4.734178 46 H 6.400570 7.381886 7.268974 6.121313 4.901032 47 H 6.738227 7.887102 8.055358 7.106316 5.808390 48 H 7.804046 8.900973 8.904484 7.794328 6.519638 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408523 1.386510 0.000000 29 C 2.829098 2.431998 1.386585 0.000000 30 C 2.446438 2.789021 2.382201 1.390804 0.000000 31 C 1.395556 2.379861 2.720601 2.394697 1.385384 32 H 5.268345 5.153220 5.787447 6.471629 6.558136 33 H 3.240339 3.967985 4.350528 4.153665 3.448914 34 H 3.190551 3.605746 4.991464 5.875469 5.632446 35 H 2.738974 4.012263 4.964120 5.022849 4.076284 36 H 7.258125 8.306844 9.587645 9.987654 9.141544 37 H 8.387374 9.224769 10.589123 11.211034 10.541454 38 H 10.113538 10.730058 12.116524 12.920882 12.423260 39 H 8.165614 8.244531 9.545209 10.661894 10.608709 40 H 5.882905 6.150417 7.503815 8.499946 8.314944 41 H 2.149367 1.082541 2.147427 3.406387 3.871432 42 H 3.912614 3.407820 2.148997 1.083724 2.163931 43 H 3.413110 3.872400 3.379951 2.163965 1.083936 44 H 2.837139 4.104542 5.063444 5.126002 4.176090 45 H 3.455621 4.440399 5.670845 6.125088 5.454089 46 H 3.357611 3.690579 4.797623 5.524007 5.309167 47 H 4.011796 4.720597 5.648661 5.994006 5.455353 48 H 2.671360 3.164908 3.930521 4.286689 3.932839 31 32 33 34 35 31 C 0.000000 32 H 5.989513 0.000000 33 H 2.920913 4.162215 0.000000 34 H 4.430168 5.229243 5.157800 0.000000 35 H 2.810690 7.073442 4.526458 3.499503 0.000000 36 H 7.777491 9.185367 8.213726 5.276664 5.188215 37 H 9.161086 9.273782 9.285943 5.752319 6.831284 38 H 11.067650 10.171855 11.038172 7.126989 8.952587 39 H 9.445447 8.057454 9.741009 5.016963 8.070766 40 H 7.104515 6.896528 7.693964 2.720244 5.607871 41 H 3.369384 4.935644 4.633742 3.169030 4.498565 42 H 3.388695 7.171811 4.914696 6.929296 6.028625 43 H 2.136620 7.310674 3.796989 6.553454 4.553674 44 H 2.911158 5.169273 2.590842 3.587186 2.495304 45 H 4.138760 4.679128 3.748989 2.457721 3.187119 46 H 4.313617 7.396247 6.329936 2.594903 3.060720 47 H 4.467959 8.582453 6.730719 3.865481 2.512334 48 H 3.139033 7.663924 5.715958 3.690822 2.475763 36 37 38 39 40 36 H 0.000000 37 H 2.232758 0.000000 38 H 4.672979 2.455228 0.000000 39 H 6.326081 4.959138 4.305893 0.000000 40 H 4.797530 4.301043 4.958505 2.472355 0.000000 41 H 8.238022 8.917472 10.220625 7.420034 5.481164 42 H 11.050503 12.293799 13.995814 11.648882 9.527570 43 H 9.631973 11.168400 13.153667 11.560862 9.227334 44 H 5.669543 6.936896 8.907600 8.127292 5.891469 45 H 4.787801 5.591369 7.338539 6.452209 4.356025 46 H 5.856369 6.833569 8.401229 6.354571 4.040721 47 H 5.455722 6.915241 8.805654 7.533713 5.176303 48 H 6.741108 8.084779 9.887322 8.061154 5.689176 41 42 43 44 45 41 H 0.000000 42 H 4.290786 0.000000 43 H 4.954904 2.522274 0.000000 44 H 4.575714 6.130618 4.642464 0.000000 45 H 4.490305 7.181917 6.122271 1.771899 0.000000 46 H 3.503457 6.486281 6.154117 4.705794 4.368709 47 H 4.871452 6.912941 6.052488 4.830270 4.890147 48 H 3.490461 5.188601 4.654972 4.425383 4.772137 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397376 0.0702917 0.0646501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4344829187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1315 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2437 1665. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977182 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011096 -0.000039076 0.000010441 2 9 -0.000000122 0.000001436 0.000003187 3 9 -0.000003539 -0.000001023 -0.000000790 4 8 -0.000054752 -0.000055834 0.000076841 5 7 -0.000140899 0.000216091 0.000187109 6 7 0.000036872 -0.000068949 -0.000118339 7 7 0.000003074 -0.000012395 -0.000017099 8 7 0.000013262 0.000028465 0.000004777 9 7 -0.010066243 0.006883594 -0.009583129 10 6 0.000005641 -0.000017200 -0.000023919 11 6 0.000004615 -0.000013036 -0.000026158 12 6 0.000016179 -0.000064089 -0.000108764 13 6 0.000032392 -0.000010850 0.000001410 14 6 -0.000029794 0.000008230 -0.000088479 15 6 -0.000028487 0.000001573 -0.000003037 16 6 0.000026996 0.000004237 0.000011797 17 6 -0.000016982 0.000003113 -0.000000680 18 6 0.000026119 -0.000010573 0.000002933 19 6 0.009798782 -0.006695066 0.009320997 20 6 -0.000041698 0.000028658 -0.000037201 21 6 0.000030771 -0.000033816 0.000074942 22 6 -0.000193080 0.000079101 0.000065906 23 6 0.000336045 -0.000230636 0.000322762 24 6 0.000042660 0.000030686 -0.000218596 25 6 0.000075509 -0.000033739 0.000024010 26 6 0.000101997 -0.000000562 0.000008121 27 6 -0.000027854 -0.000045006 -0.000017426 28 6 -0.000001833 -0.000000435 -0.000000788 29 6 -0.000001803 0.000000802 0.000000562 30 6 -0.000003181 -0.000001396 0.000000066 31 6 0.000019925 0.000029645 0.000010378 32 1 -0.000001234 0.000003132 0.000002271 33 1 -0.000007940 0.000016070 0.000025126 34 1 0.000007859 0.000012759 0.000002661 35 1 0.000009153 0.000023286 0.000022622 36 1 0.000001423 0.000005888 0.000004026 37 1 0.000007763 -0.000007914 0.000006424 38 1 0.000003505 0.000002317 -0.000007634 39 1 -0.000006458 0.000002068 -0.000000101 40 1 0.000006579 -0.000005388 0.000004174 41 1 0.000002191 0.000005622 0.000001362 42 1 -0.000003354 -0.000001276 -0.000000544 43 1 -0.000000949 0.000001535 0.000001345 44 1 -0.000059884 -0.000090693 0.000039211 45 1 0.000094207 0.000050447 0.000012632 46 1 -0.000005950 -0.000004844 0.000007166 47 1 -0.000004912 0.000004471 -0.000005175 48 1 0.000008523 0.000000571 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.010066243 RMS 0.001804449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510621 RMS 0.000962707 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 ITU= -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315994 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 0.00001 0.00000 0.00004 0.00004 3.29235 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56946 0.00000 0.00000 0.00000 0.00000 2.56946 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R5 2.66519 0.00000 0.00000 0.00000 0.00000 2.66519 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54926 0.00000 0.00000 0.00000 0.00000 2.54926 R9 2.73371 -0.00000 0.00000 -0.00001 -0.00001 2.73370 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50111 -0.00000 0.00000 -0.00001 -0.00001 2.50110 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92993 0.00000 0.00000 0.00001 0.00001 2.92994 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88794 -0.00000 0.00000 -0.00000 -0.00000 2.88794 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R25 2.06758 0.00000 0.00000 0.00000 0.00000 2.06759 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63721 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85575 0.00000 0.00000 0.00001 0.00001 1.85576 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12169 0.00000 0.00000 0.00001 0.00001 2.12170 A5 2.24229 -0.00001 0.00000 -0.00003 -0.00003 2.24226 A6 1.77569 -0.00000 0.00000 -0.00000 -0.00000 1.77569 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14686 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13692 -0.00000 0.00000 -0.00001 -0.00001 2.13692 A14 2.21360 0.00000 0.00000 0.00001 0.00001 2.21361 A15 1.96402 0.00000 0.00000 0.00001 0.00001 1.96402 A16 1.88163 -0.00001 0.00000 -0.00002 -0.00002 1.88161 A17 1.88132 0.00001 0.00000 0.00003 0.00003 1.88135 A18 1.93296 0.00000 0.00000 0.00001 0.00001 1.93297 A19 1.90966 -0.00001 0.00000 -0.00002 -0.00002 1.90964 A20 1.89219 -0.00000 0.00000 -0.00000 -0.00000 1.89219 A21 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92668 A23 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A24 1.90598 -0.00000 0.00000 -0.00001 -0.00001 1.90597 A25 1.92066 0.00001 0.00000 0.00003 0.00003 1.92069 A26 1.93030 -0.00001 0.00000 -0.00002 -0.00002 1.93028 A27 1.93880 0.00000 0.00000 0.00001 0.00001 1.93880 A28 1.92618 0.00001 0.00000 0.00002 0.00002 1.92620 A29 1.88136 -0.00000 0.00000 -0.00001 -0.00001 1.88135 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90410 0.00000 0.00000 0.00001 0.00001 1.90411 A32 1.88866 -0.00000 0.00000 -0.00001 -0.00001 1.88864 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14104 -0.00001 0.00000 -0.00003 -0.00003 2.14101 A41 2.15473 0.00000 0.00000 0.00002 0.00002 2.15475 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10152 0.00000 0.00000 0.00001 0.00001 2.10152 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08852 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09687 -0.00002 0.00000 -0.00006 -0.00006 2.09681 A50 2.07069 0.00004 0.00000 0.00013 0.00013 2.07082 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09712 0.00001 0.00000 0.00002 0.00002 2.09714 A53 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07475 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09756 -0.00001 0.00000 -0.00002 -0.00002 2.09755 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08068 0.00001 0.00000 0.00002 0.00002 2.08070 A65 2.09181 -0.00001 0.00000 -0.00004 -0.00004 2.09177 A66 2.10472 0.00000 0.00000 0.00001 0.00001 2.10472 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13639 A68 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13915 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00000 0.00001 0.00001 -3.14156 D30 1.13328 0.00010 0.00000 0.00031 0.00031 1.13359 D31 -3.03608 0.00010 0.00000 0.00031 0.00031 -3.03577 D32 -0.91415 0.00009 0.00000 0.00030 0.00030 -0.91385 D33 -3.04246 0.00009 0.00000 0.00030 0.00030 -3.04216 D34 -0.92864 0.00009 0.00000 0.00030 0.00030 -0.92834 D35 1.19330 0.00009 0.00000 0.00029 0.00029 1.19358 D36 -0.95761 0.00009 0.00000 0.00028 0.00028 -0.95733 D37 1.15621 0.00009 0.00000 0.00029 0.00029 1.15650 D38 -3.00504 0.00008 0.00000 0.00027 0.00027 -3.00477 D39 -1.00641 -0.00000 0.00000 -0.00000 -0.00000 -1.00642 D40 1.13236 0.00000 0.00000 0.00000 0.00000 1.13237 D41 -3.09160 -0.00000 0.00000 -0.00001 -0.00001 -3.09161 D42 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11305 D43 -0.97427 0.00000 0.00000 0.00001 0.00001 -0.97426 D44 1.08495 -0.00000 0.00000 -0.00000 -0.00000 1.08495 D45 1.05405 -0.00000 0.00000 -0.00001 -0.00001 1.05403 D46 -3.09036 -0.00000 0.00000 -0.00001 -0.00001 -3.09037 D47 -1.03114 -0.00001 0.00000 -0.00002 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0.00009 0.00009 1.27241 D67 0.21464 0.00003 0.00000 0.00011 0.00011 0.21475 D68 -2.93017 0.00003 0.00000 0.00008 0.00008 -2.93009 D69 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D70 -3.14097 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D71 3.11529 0.00000 0.00000 0.00001 0.00001 3.11530 D72 -0.01734 0.00000 0.00000 0.00001 0.00001 -0.01734 D73 3.00805 0.00000 0.00000 0.00002 0.00002 3.00807 D74 -0.13434 0.00001 0.00000 0.00002 0.00002 -0.13432 D75 -0.14296 0.00001 0.00000 0.00002 0.00002 -0.14294 D76 2.99784 0.00001 0.00000 0.00002 0.00002 2.99786 D77 3.13648 0.00000 0.00000 0.00001 0.00001 3.13649 D78 -0.01599 0.00000 0.00000 0.00001 0.00001 -0.01598 D79 -0.00433 0.00000 0.00000 0.00001 0.00001 -0.00432 D80 3.12638 0.00000 0.00000 0.00001 0.00001 3.12639 D81 -3.13791 -0.00000 0.00000 -0.00001 -0.00001 -3.13792 D82 -0.00264 -0.00000 0.00000 -0.00001 -0.00001 -0.00265 D83 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D84 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D85 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.12803 -0.00000 0.00000 -0.00000 -0.00000 -3.12803 D88 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D89 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D92 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D94 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11618 -0.00000 0.00000 -0.00001 -0.00001 -3.11619 D102 0.02297 -0.00000 0.00000 -0.00002 -0.00002 0.02295 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13378 -0.00000 0.00000 -0.00001 -0.00001 3.13377 D105 -0.00120 0.00000 0.00000 0.00001 0.00001 -0.00119 D106 3.11615 0.00000 0.00000 0.00001 0.00001 3.11616 D107 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11140 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00258 0.00000 0.00000 0.00001 0.00001 0.00259 D112 -3.13793 0.00000 0.00000 0.00001 0.00001 -3.13792 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00055 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D118 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D120 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D123 -0.02103 -0.00000 0.00000 -0.00000 -0.00000 -0.02103 D124 -3.13871 0.00000 0.00000 0.00001 0.00001 -3.13871 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031824 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.122562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898168 8.115905 6.743065 2 9 0 -1.888376 10.876937 2.936366 3 9 0 2.409937 9.409987 -0.036219 4 8 0 1.158660 8.359168 4.468765 5 7 0 1.096822 11.265406 4.973654 6 7 0 2.329205 11.019992 5.490616 7 7 0 2.362176 12.875044 4.171687 8 7 0 -0.470149 7.313582 6.521577 9 7 0 3.578177 4.001133 12.051589 10 6 0 3.040088 12.015830 4.978086 11 6 0 1.141722 12.363349 4.191137 12 6 0 -0.008453 10.356788 5.186880 13 6 0 0.018710 9.149646 4.214257 14 6 0 -1.283154 8.305659 4.405693 15 6 0 -1.282420 7.079335 3.493760 16 6 0 -1.426975 7.885641 5.838650 17 6 0 -2.152218 7.394151 8.104733 18 6 0 -0.857986 7.030446 7.814290 19 6 0 2.831874 4.511229 11.340892 20 6 0 0.085841 6.387046 8.729159 21 6 0 -0.215120 6.227476 10.091667 22 6 0 0.678292 5.613161 10.950705 23 6 0 1.908150 5.142305 10.461456 24 6 0 2.222067 5.299027 9.102463 25 6 0 1.318614 5.914191 8.252319 26 6 0 0.132668 9.638778 2.779905 27 6 0 1.232191 9.287602 1.994793 28 6 0 1.336652 9.766518 0.697820 29 6 0 0.382401 10.596713 0.129665 30 6 0 -0.715848 10.958226 0.902639 31 6 0 -0.817954 10.478886 2.198437 32 1 0 4.091473 12.127025 5.205853 33 1 0 0.268777 12.748558 3.681148 34 1 0 0.997758 7.912315 5.319692 35 1 0 -2.135116 8.942268 4.148810 36 1 0 -2.702637 7.265011 9.025473 37 1 0 -1.155152 6.596603 10.489300 38 1 0 0.436058 5.497290 12.001592 39 1 0 3.171117 4.935537 8.723013 40 1 0 1.559127 6.029749 7.201128 41 1 0 2.000396 8.643823 2.403822 42 1 0 0.499523 10.951187 -0.887728 43 1 0 -1.490415 11.609989 0.515123 44 1 0 -0.934272 10.924571 5.073099 45 1 0 0.050374 9.995250 6.216100 46 1 0 -0.409408 6.454947 3.698036 47 1 0 -2.181724 6.480029 3.651790 48 1 0 -1.252664 7.379699 2.443202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809776 0.000000 3 F 8.706855 5.428047 0.000000 4 O 4.657196 4.239321 4.792159 0.000000 5 N 5.386105 3.634950 5.501425 2.950417 0.000000 6 N 6.109646 4.932813 5.757129 3.081289 1.358766 7 N 7.545370 4.856505 5.451181 4.682931 2.198910 8 N 2.566721 5.250010 7.462875 2.821402 4.524199 9 N 9.330317 12.658878 13.294194 9.074456 10.441453 10 C 7.320345 5.454857 5.686014 4.143713 2.083132 11 C 6.393264 3.600745 5.310485 4.013830 1.349010 12 C 3.974132 2.978167 5.833163 2.422463 1.446612 13 C 3.996457 2.872894 4.883880 1.410360 2.493080 14 C 2.847383 3.022695 5.881244 2.443215 3.840178 15 C 3.774004 3.885827 5.614819 2.923608 5.037269 16 C 1.742239 4.193328 7.180502 2.964173 4.305878 17 C 1.712165 6.237902 9.547352 5.011330 5.945295 18 C 2.547172 6.296931 8.830177 4.126124 5.461261 19 C 8.183342 11.551583 12.394132 8.051858 9.443041 20 C 3.979677 7.590330 9.558841 4.815720 6.238934 21 C 4.688074 8.695724 10.935876 6.168340 7.300410 22 C 6.062922 9.925964 11.752743 7.055980 8.237001 23 C 6.765310 10.194440 11.343107 6.842682 8.262360 24 C 6.302251 9.275213 10.022515 5.653889 7.342406 25 C 4.990655 7.948144 9.061536 4.507636 6.279677 26 C 5.216489 2.375319 3.628891 2.354211 2.896213 27 C 6.401471 3.626360 2.350972 2.643470 3.578219 28 C 7.563281 4.079820 1.348283 4.028938 4.537284 29 C 7.788043 3.621122 2.355151 4.943377 4.941840 30 C 6.852145 2.348930 3.612344 4.794386 4.466911 31 C 5.528528 1.359701 4.068846 3.681657 3.462198 32 H 8.204096 6.517046 6.139151 4.831298 3.124777 33 H 6.392680 2.951436 5.435939 4.547415 2.134472 34 H 4.152792 4.774830 5.737862 0.974497 3.372355 35 H 2.827593 2.296486 6.196026 3.360259 4.064821 36 H 2.443693 7.126448 10.623257 6.072099 6.845166 37 H 4.402346 8.712387 11.463487 6.686345 7.569112 38 H 6.754725 10.794532 12.810710 8.090487 9.115903 39 H 7.132402 9.715143 9.865306 5.819782 7.643798 40 H 4.942605 7.319065 8.032999 3.612807 5.708544 41 H 6.565337 4.515855 2.590084 2.248006 3.780632 42 H 8.821119 4.509021 2.598084 5.987072 5.900110 43 H 7.278576 2.560890 4.511843 5.763395 5.166337 44 H 3.812385 2.340558 6.291488 3.365543 2.061893 45 H 3.536033 3.910598 6.708320 2.637848 2.062043 46 H 4.269065 4.724562 5.534042 2.584360 5.199659 47 H 3.570065 4.464380 6.577950 3.918773 5.949457 48 H 4.662458 3.588595 4.866645 3.297991 5.198268 6 7 8 9 10 6 N 0.000000 7 N 2.276374 0.000000 8 N 4.757808 6.668876 0.000000 9 N 9.688688 11.929703 7.611984 0.000000 10 C 1.326550 1.359446 6.067558 10.703240 0.000000 11 C 2.214355 1.323525 5.790442 11.732420 2.084192 12 C 2.448824 3.604457 3.354949 10.019107 3.477013 13 C 3.235069 4.401390 2.988953 10.029993 4.234049 14 C 4.646913 5.849997 2.474300 10.031013 5.725681 15 C 5.706141 6.879892 3.143618 10.311992 6.727279 16 C 4.904505 6.483099 1.307347 8.873644 6.144403 17 C 6.329572 8.117191 2.311326 7.741297 7.622065 18 C 5.610181 7.602455 1.379017 6.841856 6.934918 19 C 8.765980 11.025948 6.479378 1.149894 9.841122 20 C 6.081532 8.249022 2.457847 5.378432 7.381147 21 C 7.114174 9.267080 3.740349 4.815288 8.381535 22 C 7.859511 10.075986 4.881344 3.495699 9.068871 23 C 7.709329 9.978106 5.088555 2.572895 8.865325 24 C 6.766562 9.040366 4.238801 3.495841 7.924335 25 C 5.892156 8.135973 2.855422 4.816624 7.135410 26 C 3.752396 4.169074 4.446351 11.385021 4.351490 27 C 4.052825 4.345742 5.223647 11.601273 4.428516 28 C 5.052450 4.773090 6.572486 12.929507 5.126576 29 C 5.719179 5.044625 7.236183 13.994533 5.708273 30 C 5.506877 4.882120 6.701960 13.825299 5.642238 31 C 4.586485 4.443931 5.369326 12.584588 4.997313 32 H 2.100524 2.149302 6.760825 10.637561 1.081504 33 H 3.241524 2.153822 6.176812 12.551249 3.146285 34 H 3.385206 5.273351 1.989412 8.202093 4.596373 35 H 5.103679 5.974353 3.324869 10.932083 6.075955 36 H 7.205174 8.982430 3.354975 7.697981 8.481186 37 H 7.529539 9.576150 4.089757 5.619753 8.794404 38 H 8.745116 10.929254 5.843859 3.480502 9.929853 39 H 6.941023 9.187205 4.874448 3.481124 8.010755 40 H 5.331172 7.528643 2.495592 5.631946 6.555023 41 H 3.909295 4.599942 4.982874 10.822355 4.367863 42 H 6.635943 5.724368 8.310850 15.006908 6.480410 43 H 6.300248 5.460154 7.455035 14.719897 6.372457 44 H 3.291460 3.934903 3.918257 10.816446 4.122549 45 H 2.601825 4.221050 2.748746 9.078974 3.814946 46 H 5.617204 7.008828 2.951835 9.576215 6.667906 47 H 6.658906 7.862159 3.443832 10.482271 7.724732 48 H 5.947121 6.800996 4.153294 11.272659 6.807868 11 12 13 14 15 11 C 0.000000 12 C 2.518073 0.000000 13 C 3.404346 1.550459 0.000000 14 C 4.731902 2.538158 1.563270 0.000000 15 C 5.855220 3.902736 2.549166 1.528232 0.000000 16 C 5.418705 2.922940 2.515227 1.500156 2.483855 17 C 7.131563 4.678334 4.788579 3.907559 4.702843 18 C 6.750254 4.323140 4.268470 3.664078 4.341603 19 C 10.753204 8.950412 8.956435 8.912247 9.224970 20 C 7.577910 5.321230 5.293468 4.924184 5.455347 21 C 8.620105 6.414894 6.567930 6.147345 6.737743 22 C 9.564077 7.496352 7.636852 7.343977 7.848573 23 C 9.594154 7.660637 7.658737 7.540789 7.904468 24 C 8.671385 6.774065 6.601258 6.586810 6.848977 25 C 7.623393 5.558299 5.335154 5.223490 5.546785 26 C 3.230023 2.515746 1.519738 2.534747 3.010451 27 C 3.780520 3.587725 2.533296 3.619891 3.666963 28 C 4.357154 4.723281 3.805632 4.769257 4.679505 29 C 4.493676 5.077968 4.348583 5.129076 5.143998 30 C 4.029783 4.383703 3.844132 4.430500 4.699011 31 C 3.370813 3.098547 2.555468 3.132300 3.667497 32 H 3.128343 4.465813 5.141541 6.643019 7.568961 33 H 1.081900 2.839833 3.646766 4.761597 5.880597 34 H 4.594134 2.646799 1.926528 2.488509 3.037614 35 H 4.737431 2.757019 2.164776 1.094120 2.150976 36 H 8.008929 5.617162 5.839981 4.943708 5.714136 37 H 8.842954 6.600725 6.875474 6.320406 7.013331 38 H 10.423240 8.381683 8.611415 8.278908 8.822655 39 H 8.934693 7.211371 6.930027 7.059569 7.195482 40 H 7.024867 5.023721 4.585634 4.590511 4.787547 41 H 4.215055 3.836030 2.731412 3.860510 3.796375 42 H 5.310507 6.124721 5.432033 6.180377 6.112609 43 H 4.583533 5.058857 4.691945 5.108629 5.426082 44 H 2.675386 1.092000 2.190010 2.725041 4.171494 45 H 3.301425 1.092458 2.173343 2.812577 4.205953 46 H 6.128488 4.195448 2.776900 2.165490 1.092584 47 H 6.778617 4.702007 3.505017 2.169960 1.092195 48 H 5.798717 4.235432 2.808156 2.170185 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226715 1.375381 0.000000 19 C 7.732989 6.604933 5.691964 0.000000 20 C 3.590187 2.532405 1.463475 4.228538 0.000000 21 C 4.722950 3.010214 2.498897 3.713522 1.404446 22 C 5.977409 4.391272 3.769078 2.450391 2.425936 23 C 6.326080 5.206874 4.268967 1.423001 2.805538 24 C 5.537017 4.951705 3.760842 2.450113 2.426232 25 C 4.153393 3.776074 2.485052 3.714504 1.403815 26 C 3.855113 6.213924 5.755851 10.337697 6.780087 27 C 4.879744 7.236763 6.582563 10.617075 7.421524 28 C 6.132167 8.524241 7.933894 11.963642 8.802713 29 C 6.573908 8.960045 8.562143 12.989406 9.579173 30 C 5.857532 8.163084 7.951011 12.771344 9.099055 31 C 4.510762 6.795600 6.590231 11.511675 7.759532 32 H 6.988779 8.353878 7.568105 9.860307 7.836207 33 H 5.583758 7.355201 7.144877 11.536669 8.123098 34 H 2.479790 4.236424 3.231794 7.154454 3.844801 35 H 2.115061 4.248091 4.326876 9.799547 5.695735 36 H 3.488314 1.080464 2.219172 6.601159 2.938407 37 H 4.833637 2.704881 2.726208 4.579342 2.163811 38 H 6.867093 5.048046 4.643126 2.673719 3.409272 39 H 6.177792 5.896181 4.631209 2.673651 3.409669 40 H 3.770608 4.056128 2.686968 4.589491 2.152466 41 H 4.911186 7.162838 6.328229 9.881341 6.983440 42 H 7.638922 10.027392 9.640547 14.016136 10.653029 43 H 6.497287 8.707092 8.640024 13.648145 9.860736 44 H 3.172368 4.810204 4.762789 9.726255 5.915787 45 H 2.602975 3.896673 3.488466 8.004669 4.397256 46 H 2.768494 4.830991 4.180427 8.526265 5.055896 47 H 2.706982 4.545898 4.402459 9.388004 5.561490 48 H 3.437358 5.732568 5.396882 10.201983 6.503093 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789341 2.428563 1.403555 0.000000 25 C 2.415303 2.789609 2.413223 1.384702 0.000000 26 C 8.075878 9.124981 9.076168 7.948193 6.725053 27 C 8.776016 9.696220 9.451179 8.210211 7.109430 28 C 10.157617 11.081762 10.818435 9.559313 8.480047 29 C 10.894437 11.917141 11.782376 10.581161 9.422315 30 C 10.347413 11.466341 11.492662 10.387252 9.143256 31 C 8.985598 10.125030 10.207263 9.150861 7.877236 32 H 8.787639 9.331857 9.009694 8.080830 7.454462 33 H 9.157151 10.194511 10.320621 9.418148 8.288928 34 H 5.203989 6.090687 5.910964 4.757895 3.563109 35 H 6.809847 8.078613 8.404594 7.536373 6.159244 36 H 2.898446 4.226796 5.275157 5.303181 4.311954 37 H 1.085370 2.131096 3.391103 3.874614 3.404304 38 H 2.145931 1.084650 2.159881 3.410877 3.874243 39 H 3.874135 3.411153 2.158708 1.084806 2.147344 40 H 3.397391 3.874112 3.396927 2.142083 1.084529 41 H 8.357643 9.164173 8.786045 7.490566 6.490041 42 H 11.973774 12.987493 12.826976 11.606808 10.468175 43 H 11.059296 12.229743 12.341423 11.285087 10.009844 44 H 6.911288 8.084410 8.399307 7.605590 6.347192 45 H 5.411712 6.481780 6.710101 5.924682 4.733885 46 H 6.400626 7.381931 7.268972 6.121164 4.901018 47 H 6.738199 7.887034 8.055316 7.106193 5.808391 48 H 7.804046 8.900947 8.904441 7.794146 6.519588 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408521 1.386511 0.000000 29 C 2.829095 2.431999 1.386586 0.000000 30 C 2.446436 2.789023 2.382201 1.390803 0.000000 31 C 1.395554 2.379859 2.720597 2.394693 1.385382 32 H 5.267706 5.152545 5.786483 6.470452 6.556987 33 H 3.240601 3.968650 4.351226 4.154080 3.448896 34 H 3.190545 3.605736 4.991455 5.875462 5.632440 35 H 2.738955 4.012207 4.964061 5.022810 4.076278 36 H 7.258157 8.306877 9.587659 9.987648 9.141532 37 H 8.387376 9.224832 10.589170 11.211021 10.541385 38 H 10.113530 10.730159 12.116626 12.920900 12.423183 39 H 8.165365 8.244322 9.545018 10.661684 10.608466 40 H 5.882779 6.150318 7.503729 8.499850 8.314828 41 H 2.149367 1.082541 2.147427 3.406389 3.871434 42 H 3.912612 3.407821 2.148997 1.083724 2.163930 43 H 3.413109 3.872402 3.379952 2.163966 1.083936 44 H 2.837317 4.104778 5.063719 5.126272 4.176311 45 H 3.455616 4.440371 5.670824 6.125087 5.454107 46 H 3.357617 3.690504 4.797554 5.523990 5.309207 47 H 4.011770 4.720480 5.648533 5.993931 5.455353 48 H 2.671320 3.164754 3.930371 4.286615 3.932856 31 32 33 34 35 31 C 0.000000 32 H 5.988605 0.000000 33 H 2.920758 4.162215 0.000000 34 H 4.430162 5.229514 5.158051 0.000000 35 H 2.810706 7.073219 4.526064 3.499524 0.000000 36 H 7.777496 9.186327 8.213428 5.276811 5.188170 37 H 9.161017 9.275099 9.285745 5.752474 6.831126 38 H 11.067552 10.173373 11.038055 7.127105 8.952373 39 H 9.445185 8.058224 9.741011 5.016701 8.070523 40 H 7.104383 6.897150 7.694002 2.720108 5.607748 41 H 3.369383 4.935249 4.634535 3.169019 4.498501 42 H 3.388691 7.170525 4.915121 6.929289 6.028582 43 H 2.136620 7.309429 3.796684 6.553449 4.553687 44 H 2.911331 5.169297 2.590711 3.587093 2.495168 45 H 4.138781 4.679268 3.748918 2.457581 3.187291 46 H 4.313675 7.396209 6.330068 2.594958 3.060724 47 H 4.467994 8.582347 6.730548 3.865547 2.512334 48 H 3.139083 7.663494 5.715937 3.690837 2.475771 36 37 38 39 40 36 H 0.000000 37 H 2.232547 0.000000 38 H 4.672636 2.455090 0.000000 39 H 6.326051 4.959387 4.306413 0.000000 40 H 4.797577 4.301245 4.958755 2.472235 0.000000 41 H 8.238076 8.917597 10.220812 7.419848 5.481080 42 H 11.050488 12.293784 13.995842 11.648683 9.527482 43 H 9.631946 11.168288 13.153531 11.560609 9.227213 44 H 5.669282 6.936521 8.907143 8.126784 5.891081 45 H 4.788095 5.591452 7.338414 6.451694 4.355665 46 H 5.856338 6.833555 8.401248 6.354460 4.040740 47 H 5.455641 6.915127 8.805552 7.533636 5.176343 48 H 6.741059 8.084704 9.887268 8.061005 5.689148 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954906 2.522274 0.000000 44 H 4.575929 6.130900 4.642655 0.000000 45 H 4.490256 7.181916 6.122300 1.771896 0.000000 46 H 3.503329 6.486259 6.154184 4.705723 4.368729 47 H 4.871299 6.912856 6.052528 4.830136 4.890269 48 H 3.490266 5.188523 4.655037 4.425364 4.772187 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399023 0.0703401 0.0647015 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3220665150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000484 0.000191 -0.000271 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2436 1665. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902611 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012133 -0.000007052 -0.000067099 2 9 -0.000000530 0.000004118 0.000001907 3 9 -0.000000885 -0.000001741 -0.000003032 4 8 -0.000047349 -0.000049885 0.000065477 5 7 -0.000138943 0.000215886 0.000182854 6 7 0.000034553 -0.000067567 -0.000118902 7 7 0.000007143 -0.000010626 -0.000016904 8 7 0.000001584 0.000035296 0.000028948 9 7 0.030594061 -0.020908940 0.029110728 10 6 0.000006301 -0.000014810 -0.000024975 11 6 0.000003725 -0.000015254 -0.000023036 12 6 0.000013922 -0.000067357 -0.000105978 13 6 0.000022522 -0.000018376 0.000001139 14 6 -0.000028247 0.000003834 -0.000083953 15 6 -0.000026012 0.000010447 -0.000006746 16 6 -0.000041657 0.000039120 -0.000011994 17 6 0.000050538 -0.000025783 -0.000000002 18 6 -0.000075449 0.000025843 -0.000009175 19 6 -0.029757481 0.020343455 -0.028321615 20 6 0.000133672 -0.000081727 0.000115315 21 6 -0.000089481 0.000095118 -0.000228990 22 6 0.000597512 -0.000235739 -0.000199280 23 6 -0.001013979 0.000696864 -0.000983774 24 6 -0.000121546 -0.000089725 0.000662179 25 6 -0.000218415 0.000120962 -0.000069712 26 6 0.000105742 0.000001239 0.000012126 27 6 -0.000028391 -0.000042832 -0.000018937 28 6 -0.000004792 0.000000486 0.000000316 29 6 -0.000000403 0.000000236 -0.000000417 30 6 -0.000004398 -0.000000939 0.000000371 31 6 0.000020029 0.000027974 0.000009763 32 1 -0.000000890 0.000003295 0.000002036 33 1 -0.000007807 0.000015856 0.000025309 34 1 -0.000004489 0.000004634 0.000017026 35 1 0.000009389 0.000023284 0.000019412 36 1 0.000008304 0.000002866 0.000000114 37 1 -0.000020568 0.000011881 -0.000018182 38 1 0.000001377 -0.000004432 0.000024028 39 1 0.000023070 -0.000009525 -0.000005376 40 1 -0.000018488 0.000010281 -0.000015012 41 1 0.000002101 0.000005362 0.000002514 42 1 -0.000003241 -0.000001210 -0.000000755 43 1 -0.000001058 0.000001712 0.000001055 44 1 -0.000060094 -0.000091290 0.000039040 45 1 0.000093027 0.000048149 0.000011524 46 1 -0.000005256 -0.000005498 0.000007249 47 1 -0.000005788 0.000004856 -0.000003653 48 1 0.000009199 -0.000002747 -0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.030594061 RMS 0.005480954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122383 RMS 0.002924053 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 ITU= 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314911 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 -0.00004 0.00000 -0.00004 -0.00004 3.29231 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56946 0.00000 0.00000 0.00000 0.00000 2.56946 R4 2.54788 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66519 -0.00000 0.00000 -0.00000 -0.00000 2.66519 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54926 0.00000 0.00000 0.00000 0.00000 2.54926 R9 2.73370 0.00000 0.00000 0.00000 0.00000 2.73370 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50110 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92994 0.00000 0.00000 0.00000 0.00000 2.92994 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88794 0.00000 0.00000 0.00000 0.00000 2.88794 R24 2.83488 0.00000 0.00000 0.00000 0.00000 2.83489 R25 2.06759 0.00000 0.00000 0.00000 0.00000 2.06759 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63721 0.00000 0.00000 0.00000 0.00000 2.63722 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85576 -0.00001 0.00000 -0.00001 -0.00001 1.85575 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12170 0.00001 0.00000 0.00001 0.00001 2.12170 A5 2.24226 -0.00001 0.00000 -0.00001 -0.00001 2.24225 A6 1.77569 0.00000 0.00000 0.00000 0.00000 1.77569 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13692 -0.00000 0.00000 -0.00000 -0.00000 2.13691 A14 2.21361 0.00000 0.00000 0.00000 0.00000 2.21361 A15 1.96402 0.00001 0.00000 0.00001 0.00001 1.96403 A16 1.88161 -0.00001 0.00000 -0.00001 -0.00001 1.88160 A17 1.88135 0.00001 0.00000 0.00001 0.00001 1.88136 A18 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A19 1.90964 -0.00001 0.00000 -0.00001 -0.00001 1.90963 A20 1.89219 -0.00000 0.00000 -0.00000 -0.00000 1.89219 A21 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92667 A23 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A24 1.90597 -0.00001 0.00000 -0.00001 -0.00001 1.90596 A25 1.92069 0.00001 0.00000 0.00001 0.00001 1.92070 A26 1.93028 0.00001 0.00000 0.00001 0.00001 1.93028 A27 1.93880 0.00000 0.00000 0.00001 0.00001 1.93881 A28 1.92620 -0.00001 0.00000 -0.00002 -0.00002 1.92619 A29 1.88135 0.00000 0.00000 0.00000 0.00000 1.88135 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90411 -0.00000 0.00000 -0.00000 -0.00000 1.90410 A32 1.88864 0.00000 0.00000 0.00000 0.00000 1.88865 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14101 0.00002 0.00000 0.00002 0.00002 2.14103 A41 2.15475 -0.00001 0.00000 -0.00001 -0.00001 2.15474 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10152 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20324 0.00003 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09681 0.00006 0.00000 0.00006 0.00006 2.09687 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07069 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09177 0.00003 0.00000 0.00004 0.00004 2.09181 A66 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08262 0.00000 0.00000 0.00000 0.00000 2.08262 A81 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A82 2.05370 -0.00000 0.00000 -0.00000 -0.00000 2.05370 A83 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 3.13849 -0.00001 0.00000 -0.00001 -0.00001 3.13848 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12066 -0.00000 0.00000 -0.00000 -0.00000 -3.12066 D5 1.24578 -0.00001 0.00000 -0.00001 -0.00001 1.24577 D6 -0.85551 -0.00000 0.00000 -0.00000 -0.00000 -0.85551 D7 -2.95552 -0.00000 0.00000 -0.00000 -0.00000 -2.95552 D8 0.00774 0.00001 0.00000 0.00001 0.00001 0.00775 D9 3.05923 -0.00006 0.00000 -0.00006 -0.00006 3.05916 D10 -0.00958 -0.00001 0.00000 -0.00001 -0.00001 -0.00959 D11 -3.13361 -0.00001 0.00000 -0.00001 -0.00001 -3.13361 D12 -3.05308 0.00006 0.00000 0.00006 0.00006 -3.05302 D13 0.10607 0.00006 0.00000 0.00007 0.00007 0.10614 D14 -1.41976 0.00010 0.00000 0.00011 0.00011 -1.41966 D15 2.72677 0.00010 0.00000 0.00011 0.00011 2.72687 D16 0.68747 0.00010 0.00000 0.00011 0.00011 0.68758 D17 1.61343 0.00002 0.00000 0.00003 0.00003 1.61345 D18 -0.52323 0.00002 0.00000 0.00002 0.00002 -0.52321 D19 -2.56253 0.00002 0.00000 0.00002 0.00002 -2.56250 D20 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D21 3.12853 -0.00001 0.00000 -0.00001 -0.00001 3.12852 D22 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D23 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D24 0.00664 0.00001 0.00000 0.00001 0.00001 0.00665 D25 3.12971 0.00000 0.00000 0.00000 0.00000 3.12972 D26 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D27 3.14007 0.00001 0.00000 0.00001 0.00001 3.14008 D28 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D29 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D30 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0.00003 0.00000 0.00004 0.00004 0.21478 D68 -2.93009 0.00003 0.00000 0.00003 0.00003 -2.93006 D69 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D70 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D71 3.11530 0.00000 0.00000 0.00000 0.00000 3.11530 D72 -0.01734 0.00000 0.00000 0.00000 0.00000 -0.01734 D73 3.00807 0.00000 0.00000 0.00000 0.00000 3.00807 D74 -0.13432 0.00000 0.00000 0.00000 0.00000 -0.13432 D75 -0.14294 0.00000 0.00000 0.00000 0.00000 -0.14293 D76 2.99786 0.00000 0.00000 0.00000 0.00000 2.99787 D77 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D78 -0.01598 0.00000 0.00000 0.00000 0.00000 -0.01598 D79 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D80 3.12639 0.00000 0.00000 0.00000 0.00000 3.12639 D81 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D82 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D83 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D84 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D85 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.12803 -0.00000 0.00000 -0.00000 -0.00000 -3.12803 D88 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D89 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D91 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11619 -0.00000 0.00000 -0.00000 -0.00000 -3.11619 D102 0.02295 -0.00001 0.00000 -0.00001 -0.00001 0.02295 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D105 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00118 D106 3.11616 0.00000 0.00000 0.00000 0.00000 3.11616 D107 -3.11140 0.00000 0.00000 0.00000 0.00000 -3.11140 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D112 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D113 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D118 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D120 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D121 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D122 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D123 -0.02103 -0.00000 0.00000 -0.00000 -0.00000 -0.02103 D124 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031564 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.523352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898753 8.116387 6.742423 2 9 0 -1.888332 10.877441 2.935784 3 9 0 2.410104 9.409940 -0.036355 4 8 0 1.158269 8.359330 4.468512 5 7 0 1.096547 11.265657 4.973321 6 7 0 2.328942 11.020166 5.490215 7 7 0 2.361945 12.875255 4.171338 8 7 0 -0.470770 7.313937 6.521167 9 7 0 3.594880 3.989144 12.068212 10 6 0 3.039851 12.015986 4.977682 11 6 0 1.141467 12.363616 4.190827 12 6 0 -0.008750 10.357052 5.186505 13 6 0 0.018419 9.149912 4.213881 14 6 0 -1.283533 8.306041 4.405186 15 6 0 -1.282822 7.079715 3.493256 16 6 0 -1.427518 7.886052 5.838137 17 6 0 -2.152921 7.394580 8.104174 18 6 0 -0.858694 7.030806 7.813862 19 6 0 2.831431 4.511029 11.341172 20 6 0 0.085093 6.387331 8.728833 21 6 0 -0.215854 6.227734 10.091239 22 6 0 0.677649 5.613300 10.950316 23 6 0 1.907299 5.142472 10.461265 24 6 0 2.221193 5.299188 9.102546 25 6 0 1.317808 5.914437 8.252183 26 6 0 0.132577 9.639029 2.779539 27 6 0 1.232136 9.287713 1.994539 28 6 0 1.336788 9.766608 0.697573 29 6 0 0.382697 10.596917 0.129315 30 6 0 -0.715586 10.958571 0.902177 31 6 0 -0.817884 10.479250 2.197967 32 1 0 4.091250 12.127126 5.205408 33 1 0 0.268518 12.748877 3.680886 34 1 0 0.997223 7.912500 5.319434 35 1 0 -2.135416 8.942722 4.148218 36 1 0 -2.703420 7.265471 9.024868 37 1 0 -1.155891 6.596880 10.488868 38 1 0 0.435378 5.497410 12.001206 39 1 0 3.170271 4.935648 8.723174 40 1 0 1.558437 6.029969 7.201010 41 1 0 2.000221 8.643844 2.403651 42 1 0 0.499967 10.951369 -0.888068 43 1 0 -1.490033 11.610427 0.514577 44 1 0 -0.934552 10.924858 5.072695 45 1 0 0.050027 9.995501 6.215723 46 1 0 -0.409887 6.455247 3.697621 47 1 0 -2.182198 6.480493 3.651201 48 1 0 -1.252933 7.380068 2.442696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809873 0.000000 3 F 8.706841 5.428049 0.000000 4 O 4.657157 4.239330 4.792150 0.000000 5 N 5.386097 3.634800 5.501452 2.950487 0.000000 6 N 6.109726 4.932635 5.756943 3.081299 1.358765 7 N 7.545346 4.856203 5.451184 4.683026 2.198913 8 N 2.566706 5.250049 7.462826 2.821349 4.524201 9 N 9.357640 12.685247 13.315753 9.098958 10.465504 10 C 7.320396 5.454596 5.685827 4.143759 2.083133 11 C 6.393197 3.600490 5.310622 4.013937 1.349010 12 C 3.974113 2.978150 5.833193 2.422466 1.446613 13 C 3.996447 2.872906 4.883880 1.410360 2.493087 14 C 2.847382 3.022751 5.881227 2.443204 3.840167 15 C 3.773992 3.885890 5.614785 2.923605 5.037271 16 C 1.742217 4.193378 7.180476 2.964145 4.305872 17 C 1.712202 6.237995 9.547308 5.011263 5.945293 18 C 2.547216 6.297016 8.830132 4.126073 5.461282 19 C 8.184259 11.552399 12.394554 8.052474 9.443746 20 C 3.979799 7.590449 9.558785 4.815685 6.238988 21 C 4.688232 8.695832 10.935733 6.168223 7.300421 22 C 6.063205 9.926136 11.752567 7.055881 8.237056 23 C 6.765507 10.194584 11.343021 6.842683 8.262459 24 C 6.302431 9.275455 10.022649 5.654074 7.342621 25 C 4.990726 7.948261 9.061541 4.507674 6.279765 26 C 5.216498 2.375321 3.628894 2.354210 2.896177 27 C 6.401457 3.626361 2.350974 2.643463 3.578238 28 C 7.563283 4.079820 1.348284 4.028931 4.537277 29 C 7.788077 3.621123 2.355151 4.943373 4.941780 30 C 6.852204 2.348930 3.612345 4.794386 4.466805 31 C 5.528582 1.359702 4.068848 3.681659 3.462090 32 H 8.204181 6.516771 6.138846 4.831323 3.124779 33 H 6.392540 2.951177 5.436247 4.547542 2.134470 34 H 4.152722 4.774840 5.737860 0.974505 3.372436 35 H 2.827616 2.296559 6.196023 3.360252 4.064776 36 H 2.443720 7.126545 10.623212 6.072030 6.845163 37 H 4.402536 8.712564 11.463419 6.686274 7.569162 38 H 6.755018 10.794732 12.810555 8.090404 9.115974 39 H 7.132567 9.715361 9.865419 5.819957 7.644000 40 H 4.942670 7.319178 8.032994 3.612839 5.708622 41 H 6.565295 4.515857 2.590085 2.247995 3.780705 42 H 8.821157 4.509022 2.598084 5.987068 5.900048 43 H 7.278659 2.560889 4.511844 5.763396 5.166203 44 H 3.812294 2.340584 6.291589 3.365541 2.061887 45 H 3.536069 3.910633 6.708303 2.637802 2.062053 46 H 4.269036 4.724617 5.533999 2.584361 5.199692 47 H 3.570050 4.464453 6.577916 3.918768 5.949450 48 H 4.662461 3.588661 4.866613 3.297997 5.198261 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.757876 6.668900 0.000000 9 N 9.711226 11.951724 7.638944 0.000000 10 C 1.326551 1.359445 6.067625 10.724451 0.000000 11 C 2.214354 1.323526 5.790427 11.756028 2.084191 12 C 2.448829 3.604456 3.354898 10.044616 3.477016 13 C 3.235027 4.401376 2.988926 10.055601 4.234008 14 C 4.646906 5.849950 2.474315 10.057658 5.725652 15 C 5.706124 6.879856 3.143651 10.337963 6.727243 16 C 4.904560 6.483086 1.307368 8.900798 6.144438 17 C 6.329672 8.117205 2.311286 7.768385 7.622153 18 C 5.610290 7.602505 1.379024 6.869171 6.935026 19 C 8.766701 11.026659 6.480221 1.176353 9.841840 20 C 6.081666 8.249119 2.457920 5.405678 7.381292 21 C 7.114268 9.267136 3.740351 4.841632 8.381643 22 C 7.859623 10.076080 4.881433 3.521052 9.068999 23 C 7.709501 9.978267 5.088697 2.600072 8.865525 24 C 6.766841 9.040654 4.239033 3.521136 7.924650 25 C 5.892311 8.136124 2.855526 4.842921 7.135593 26 C 3.752243 4.168975 4.446332 11.410004 4.351322 27 C 4.052670 4.345731 5.223605 11.624813 4.428369 28 C 5.052247 4.773016 6.572451 12.952586 5.126350 29 C 5.718939 5.044422 7.236169 14.018489 5.707967 30 C 5.506637 4.881834 6.701966 13.850392 5.641913 31 C 4.586284 4.443686 5.369335 12.610142 4.997048 32 H 2.100525 2.149301 6.760920 10.656979 1.081504 33 H 3.241522 2.153823 6.176756 12.575565 3.146284 34 H 3.385297 5.273474 1.989333 8.227183 4.596490 35 H 5.103648 5.974245 3.324887 10.959039 6.075883 36 H 7.205287 8.982447 3.354935 7.724302 8.481289 37 H 7.529678 9.576239 4.089769 5.644859 8.794551 38 H 8.745251 10.929368 5.843945 3.501687 9.930005 39 H 6.941269 9.187489 4.874656 3.502205 8.011048 40 H 5.331282 7.528777 2.495685 5.657006 6.555164 41 H 3.909199 4.600043 4.982809 10.844948 4.367814 42 H 6.635690 5.724150 8.310837 15.030511 6.480081 43 H 6.299996 5.459801 7.455055 14.745398 6.372098 44 H 3.291473 3.934893 3.918152 10.842377 4.122556 45 H 2.601875 4.221073 2.748693 9.104611 3.814990 46 H 5.617212 7.008849 2.951859 9.601386 6.667913 47 H 6.658903 7.862109 3.443881 10.508449 7.724703 48 H 5.947060 6.800929 4.153322 11.298239 6.807782 11 12 13 14 15 11 C 0.000000 12 C 2.518068 0.000000 13 C 3.404359 1.550459 0.000000 14 C 4.731858 2.538144 1.563264 0.000000 15 C 5.855202 3.902729 2.549166 1.528232 0.000000 16 C 5.418661 2.922904 2.515210 1.500157 2.483865 17 C 7.131521 4.678301 4.788557 3.907571 4.702848 18 C 6.750251 4.323116 4.268466 3.664122 4.341649 19 C 10.753907 8.951120 8.957150 8.913077 9.225780 20 C 7.577955 5.321239 5.293495 4.924278 5.455443 21 C 8.620106 6.414872 6.567902 6.147398 6.737779 22 C 9.564130 7.496390 7.636869 7.344101 7.848667 23 C 9.594259 7.660691 7.658802 7.540933 7.904615 24 C 8.671617 6.774218 6.601465 6.587069 6.849273 25 C 7.623491 5.558325 5.335222 5.223614 5.546940 26 C 3.230011 2.515754 1.519739 2.534748 3.010454 27 C 3.780619 3.587747 2.533294 3.619874 3.666937 28 C 4.357227 4.723304 3.805632 4.769248 4.679486 29 C 4.493644 5.077985 4.348586 5.129084 5.144003 30 C 4.029643 4.383709 3.844138 4.430524 4.699039 31 C 3.370664 3.098545 2.555475 3.132328 3.667531 32 H 3.128342 4.465817 5.141487 6.642992 7.568916 33 H 1.081900 2.839822 3.646805 4.761540 5.880584 34 H 4.594235 2.646789 1.926523 2.488488 3.037608 35 H 4.737329 2.757005 2.164773 1.094120 2.150974 36 H 8.008881 5.617130 5.839958 4.943716 5.714135 37 H 8.842987 6.600749 6.875496 6.320500 7.013404 38 H 10.423308 8.381738 8.611449 8.279045 8.822761 39 H 8.934926 7.211507 6.930217 7.059812 7.195770 40 H 7.024966 5.023740 4.585699 4.590636 4.787710 41 H 4.215229 3.836055 2.731405 3.860478 3.796328 42 H 5.310475 6.124740 5.432037 6.180386 6.112613 43 H 4.583328 5.058859 4.691952 5.108663 5.426124 44 H 2.675363 1.092000 2.190011 2.724988 4.171457 45 H 3.301425 1.092458 2.173336 2.812597 4.205963 46 H 6.128521 4.195447 2.776903 2.165490 1.092585 47 H 6.778575 4.701994 3.505014 2.169958 1.092195 48 H 5.798695 4.235436 2.808163 2.170191 1.093060 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226768 1.375368 0.000000 19 C 7.733874 6.605814 5.692821 0.000000 20 C 3.590304 2.532480 1.463546 4.229325 0.000000 21 C 4.723031 3.010346 2.498922 3.714210 1.404347 22 C 5.977583 4.391538 3.769219 2.450825 2.425950 23 C 6.326258 5.207038 4.269105 1.423719 2.805606 24 C 5.537267 4.951797 3.760972 2.450516 2.426240 25 C 4.153516 3.776068 2.485068 3.715166 1.403713 26 C 3.855106 6.213919 5.755854 10.338363 6.780110 27 C 4.879719 7.236726 6.582532 10.617627 7.421499 28 C 6.132151 8.524220 7.933872 11.964166 8.802692 29 C 6.573912 8.960061 8.562153 12.989998 9.579191 30 C 5.857553 8.163132 7.951051 12.772030 9.099114 31 C 4.510783 6.795645 6.590274 11.512400 7.759599 32 H 6.988838 8.354011 7.568253 9.861018 7.836393 33 H 5.583667 7.355089 7.144819 11.537358 8.123095 34 H 2.479742 4.236322 3.231716 7.155114 3.844753 35 H 2.115065 4.248134 4.326938 9.800411 5.695851 36 H 3.488309 1.080461 2.219148 6.602029 2.938464 37 H 4.833741 2.705025 2.726220 4.579949 2.163718 38 H 6.867271 5.048307 4.643250 2.673886 3.409264 39 H 6.178024 5.896259 4.631316 2.673766 3.409653 40 H 3.770729 4.056112 2.686966 4.590058 2.152370 41 H 4.911143 7.162765 6.328165 9.881819 6.983372 42 H 7.638927 10.027411 9.640558 14.016705 10.653044 43 H 6.497320 8.707168 8.640086 13.648870 9.860819 44 H 3.172265 4.810109 4.762709 9.726954 5.915756 45 H 2.602976 3.896667 3.488444 8.005365 4.397254 46 H 2.768499 4.830965 4.180447 8.527015 5.055959 47 H 2.706996 4.545919 4.402528 9.388871 5.561622 48 H 3.437371 5.732584 5.396928 10.202758 6.503181 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789070 2.428054 1.403284 0.000000 25 C 2.415036 2.789338 2.413187 1.384830 0.000000 26 C 8.075846 9.124977 9.076210 7.948394 6.725117 27 C 8.775916 9.696119 9.451155 8.210380 7.109462 28 C 10.157524 11.081659 10.818401 9.559477 8.480078 29 C 10.894400 11.917110 11.782384 10.581346 9.422369 30 C 10.347435 11.466391 11.492724 10.387462 9.143335 31 C 8.985631 10.125103 10.207346 9.151079 7.877324 32 H 8.787794 9.332019 9.009943 8.081185 7.454685 33 H 9.157104 10.194531 10.320685 9.418345 8.288989 34 H 5.203856 6.090590 5.910983 4.758093 3.563152 35 H 6.809947 8.078795 8.404761 7.536628 6.159367 36 H 2.898625 4.227132 5.275328 5.303218 4.311915 37 H 1.085379 2.131252 3.391046 3.874351 3.404067 38 H 2.146031 1.084664 2.159618 3.410375 3.873986 39 H 3.873878 3.410651 2.158434 1.084819 2.147435 40 H 3.397152 3.873848 3.396854 2.142225 1.084535 41 H 8.357486 9.163999 8.785976 7.490711 6.490045 42 H 11.973734 12.987451 12.826973 11.606987 10.468226 43 H 11.059357 12.229842 12.341511 11.285307 10.009936 44 H 6.911243 8.084446 8.399333 7.605695 6.347172 45 H 5.411690 6.481819 6.710140 5.924785 4.733870 46 H 6.400606 7.381951 7.269086 6.121460 4.901168 47 H 6.738284 7.887193 8.055510 7.106511 5.808571 48 H 7.804076 8.901023 8.904569 7.794436 6.519734 26 27 28 29 30 26 C 0.000000 27 C 1.395951 0.000000 28 C 2.408523 1.386511 0.000000 29 C 2.829098 2.431999 1.386585 0.000000 30 C 2.446438 2.789021 2.382200 1.390804 0.000000 31 C 1.395554 2.379858 2.720598 2.394695 1.385383 32 H 5.267501 5.152328 5.786164 6.470056 6.556600 33 H 3.240689 3.968877 4.351470 4.154230 3.448896 34 H 3.190546 3.605735 4.991454 5.875463 5.632444 35 H 2.738963 4.012201 4.964065 5.022831 4.076315 36 H 7.258153 8.306840 9.587638 9.987668 9.141585 37 H 8.387406 9.224798 10.589150 11.211061 10.541484 38 H 10.113547 10.730080 12.116547 12.920896 12.423262 39 H 8.165548 8.244475 9.545161 10.661845 10.608651 40 H 5.882839 6.150343 7.503752 8.499897 8.314902 41 H 2.149367 1.082541 2.147427 3.406388 3.871433 42 H 3.912614 3.407821 2.148997 1.083724 2.163931 43 H 3.413111 3.872401 3.379952 2.163966 1.083936 44 H 2.837373 4.104854 5.063815 5.126373 4.176399 45 H 3.455611 4.440354 5.670813 6.125090 5.454121 46 H 3.357620 3.690474 4.797528 5.523987 5.309227 47 H 4.011773 4.720455 5.648516 5.993940 5.455389 48 H 2.671330 3.164732 3.930354 4.286623 3.932890 31 32 33 34 35 31 C 0.000000 32 H 5.988305 0.000000 33 H 2.920706 4.162214 0.000000 34 H 4.430166 5.229635 5.158139 0.000000 35 H 2.810745 7.073150 4.525937 3.499505 0.000000 36 H 7.777544 9.186485 8.213300 5.276708 5.188209 37 H 9.161118 9.275294 9.285722 5.752375 6.831273 38 H 11.067650 10.173564 11.038086 7.127020 8.952574 39 H 9.445381 8.058550 9.741221 5.016894 8.070761 40 H 7.104466 6.897311 7.694082 2.720149 5.607872 41 H 3.369382 4.935129 4.634805 3.169015 4.498481 42 H 3.388693 7.170089 4.915277 6.929291 6.028605 43 H 2.136621 7.309008 3.796588 6.553454 4.553736 44 H 2.911398 5.169308 2.590666 3.587052 2.495115 45 H 4.138797 4.679321 3.748895 2.457521 3.187331 46 H 4.313702 7.396207 6.330110 2.594961 3.060723 47 H 4.468031 8.582318 6.730493 3.865535 2.512327 48 H 3.139123 7.663383 5.715946 3.690841 2.475776 36 37 38 39 40 36 H 0.000000 37 H 2.232747 0.000000 38 H 4.672973 2.455226 0.000000 39 H 6.326084 4.959137 4.305893 0.000000 40 H 4.797536 4.301044 4.958504 2.472353 0.000000 41 H 8.238001 8.917502 10.220657 7.419980 5.481073 42 H 11.050513 12.293825 13.995829 11.648837 9.527525 43 H 9.632030 11.168428 13.153662 11.560803 9.227300 44 H 5.669187 6.936521 8.907197 8.126881 5.891066 45 H 4.788092 5.591479 7.338470 6.451771 4.355633 46 H 5.856306 6.833566 8.401277 6.354753 4.040903 47 H 5.455654 6.915240 8.805722 7.533948 5.176530 48 H 6.741070 8.084781 9.887361 8.061285 5.689299 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954905 2.522275 0.000000 44 H 4.575993 6.131007 4.642737 0.000000 45 H 4.490225 7.181920 6.122322 1.771895 0.000000 46 H 3.503275 6.486254 6.154216 4.705691 4.368725 47 H 4.871252 6.912866 6.052581 4.830078 4.890284 48 H 3.490225 5.188530 4.655083 4.425359 4.772203 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770099 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397493 0.0702893 0.0646492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4439073577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3481 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2813 1544. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977239 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010958 -0.000038782 0.000010545 2 9 0.000000203 0.000001945 0.000003401 3 9 -0.000003565 -0.000001044 -0.000000804 4 8 -0.000054902 -0.000056249 0.000076448 5 7 -0.000139343 0.000212906 0.000182014 6 7 0.000036614 -0.000068514 -0.000117775 7 7 0.000003026 -0.000012240 -0.000016809 8 7 0.000013248 0.000028328 0.000004698 9 7 -0.010066025 0.006883454 -0.009583460 10 6 0.000005472 -0.000016769 -0.000023380 11 6 0.000004016 -0.000011929 -0.000024790 12 6 0.000016424 -0.000063262 -0.000105906 13 6 0.000032167 -0.000011490 0.000001516 14 6 -0.000030366 0.000009348 -0.000088011 15 6 -0.000027928 0.000001173 -0.000002503 16 6 0.000026446 0.000004375 0.000011806 17 6 -0.000016905 0.000003320 -0.000000592 18 6 0.000026066 -0.000010714 0.000002886 19 6 0.009798573 -0.006694985 0.009321289 20 6 -0.000041725 0.000028602 -0.000037205 21 6 0.000030777 -0.000033807 0.000074950 22 6 -0.000193090 0.000079055 0.000065890 23 6 0.000336068 -0.000230587 0.000322775 24 6 0.000042649 0.000030638 -0.000218613 25 6 0.000075476 -0.000033818 0.000023993 26 6 0.000102204 0.000000344 0.000008432 27 6 -0.000027350 -0.000044150 -0.000017095 28 6 -0.000001863 -0.000000464 -0.000000801 29 6 -0.000001883 0.000000694 0.000000516 30 6 -0.000003201 -0.000001415 0.000000060 31 6 0.000019212 0.000028520 0.000009927 32 1 -0.000001182 0.000003018 0.000002123 33 1 -0.000007991 0.000016033 0.000025200 34 1 0.000007716 0.000012564 0.000002531 35 1 0.000009226 0.000022853 0.000021378 36 1 0.000001374 0.000005729 0.000003979 37 1 0.000007869 -0.000007713 0.000006468 38 1 0.000003507 0.000002293 -0.000007640 39 1 -0.000006436 0.000002102 -0.000000101 40 1 0.000006614 -0.000005312 0.000004186 41 1 0.000002165 0.000005592 0.000001356 42 1 -0.000003334 -0.000001218 -0.000000520 43 1 -0.000000973 0.000001517 0.000001344 44 1 -0.000060032 -0.000091024 0.000039010 45 1 0.000094354 0.000050844 0.000012724 46 1 -0.000005874 -0.000004748 0.000007025 47 1 -0.000004852 0.000004400 -0.000005054 48 1 0.000008310 0.000000585 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010066025 RMS 0.001804439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510626 RMS 0.000962707 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316005 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56946 0.00000 0.00000 0.00000 0.00000 2.56947 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66519 0.00000 0.00000 0.00000 0.00000 2.66520 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54926 0.00000 0.00000 0.00000 0.00000 2.54926 R9 2.73370 -0.00000 0.00000 -0.00001 -0.00001 2.73370 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50110 -0.00000 0.00000 -0.00001 -0.00001 2.50110 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92994 0.00000 0.00000 0.00001 0.00001 2.92995 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88794 -0.00000 0.00000 -0.00000 -0.00000 2.88794 R24 2.83489 0.00000 0.00000 0.00000 0.00000 2.83489 R25 2.06759 0.00000 0.00000 0.00000 0.00000 2.06759 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63721 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85575 0.00000 0.00000 0.00001 0.00001 1.85575 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12170 0.00000 0.00000 0.00001 0.00001 2.12171 A5 2.24225 -0.00001 0.00000 -0.00003 -0.00003 2.24222 A6 1.77569 -0.00000 0.00000 -0.00000 -0.00000 1.77568 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13691 -0.00000 0.00000 -0.00001 -0.00001 2.13691 A14 2.21361 0.00000 0.00000 0.00001 0.00001 2.21361 A15 1.96403 0.00000 0.00000 0.00001 0.00001 1.96404 A16 1.88160 -0.00001 0.00000 -0.00002 -0.00002 1.88158 A17 1.88136 0.00001 0.00000 0.00003 0.00003 1.88139 A18 1.93297 0.00000 0.00000 0.00001 0.00001 1.93298 A19 1.90963 -0.00001 0.00000 -0.00002 -0.00002 1.90961 A20 1.89219 -0.00000 0.00000 -0.00000 -0.00000 1.89218 A21 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A22 1.92667 0.00000 0.00000 0.00001 0.00001 1.92668 A23 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86512 A24 1.90596 -0.00000 0.00000 -0.00001 -0.00001 1.90594 A25 1.92070 0.00001 0.00000 0.00003 0.00003 1.92072 A26 1.93028 -0.00001 0.00000 -0.00002 -0.00002 1.93027 A27 1.93881 0.00000 0.00000 0.00001 0.00001 1.93881 A28 1.92619 0.00001 0.00000 0.00002 0.00002 1.92621 A29 1.88135 -0.00000 0.00000 -0.00001 -0.00001 1.88134 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90410 0.00000 0.00000 0.00001 0.00001 1.90411 A32 1.88865 -0.00000 0.00000 -0.00001 -0.00001 1.88863 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A39 1.98741 0.00000 0.00000 0.00001 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3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11555 D122 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D123 -0.02103 -0.00000 0.00000 -0.00000 -0.00000 -0.02104 D124 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13870 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031826 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.086780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898188 8.115779 6.743038 2 9 0 -1.887949 10.877320 2.936640 3 9 0 2.409927 9.409641 -0.036215 4 8 0 1.158751 8.359041 4.468843 5 7 0 1.096753 11.265562 4.973572 6 7 0 2.329477 11.020150 5.489719 7 7 0 2.361489 12.875419 4.171066 8 7 0 -0.470125 7.313564 6.521645 9 7 0 3.578039 4.001061 12.051748 10 6 0 3.039964 12.016129 4.976912 11 6 0 1.141091 12.363619 4.191179 12 6 0 -0.008259 10.356691 5.187070 13 6 0 0.018852 9.149607 4.214367 14 6 0 -1.283068 8.305697 4.405755 15 6 0 -1.282432 7.079417 3.493764 16 6 0 -1.426933 7.885623 5.838694 17 6 0 -2.152287 7.393983 8.104709 18 6 0 -0.858024 7.030345 7.814321 19 6 0 2.831752 4.511148 11.341028 20 6 0 0.085779 6.386943 8.729214 21 6 0 -0.215266 6.227273 10.091693 22 6 0 0.678126 5.612965 10.950756 23 6 0 1.908047 5.142213 10.461564 24 6 0 2.222045 5.299030 9.102601 25 6 0 1.318612 5.914189 8.252431 26 6 0 0.132843 9.638775 2.780030 27 6 0 1.232260 9.287414 1.994852 28 6 0 1.336748 9.766353 0.697890 29 6 0 0.382629 10.596752 0.129809 30 6 0 -0.715512 10.958452 0.902852 31 6 0 -0.817644 10.479084 2.198636 32 1 0 4.091477 12.127381 5.204059 33 1 0 0.267800 12.748824 3.681781 34 1 0 0.997821 7.912185 5.319763 35 1 0 -2.134982 8.942387 4.148906 36 1 0 -2.702751 7.264783 9.025414 37 1 0 -1.155350 6.596314 10.489284 38 1 0 0.435828 5.497018 12.001620 39 1 0 3.171142 4.935619 8.723193 40 1 0 1.559190 6.029819 7.201263 41 1 0 2.000366 8.643482 2.403825 42 1 0 0.499769 10.951237 -0.887577 43 1 0 -1.489970 11.610382 0.515398 44 1 0 -0.934216 10.924311 5.073603 45 1 0 0.050919 9.995073 6.216242 46 1 0 -0.409481 6.454937 3.698030 47 1 0 -2.181795 6.480187 3.651748 48 1 0 -1.252623 7.379828 2.443222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809923 0.000000 3 F 8.706804 5.428046 0.000000 4 O 4.657241 4.239310 4.792154 0.000000 5 N 5.386250 3.634318 5.501530 2.950671 0.000000 6 N 6.110210 4.932068 5.756401 3.081280 1.358766 7 N 7.545423 4.855299 5.451162 4.683259 2.198912 8 N 2.566721 5.250032 7.462825 2.821393 4.524370 9 N 9.330318 12.658797 13.294212 9.074437 10.441759 10 C 7.320765 5.453799 5.685258 4.143838 2.083131 11 C 6.393113 3.599727 5.311006 4.014231 1.349012 12 C 3.974218 2.978040 5.833287 2.422472 1.446609 13 C 3.996511 2.872885 4.883881 1.410361 2.493096 14 C 2.847379 3.022817 5.881157 2.443217 3.840152 15 C 3.773923 3.886014 5.614642 2.923626 5.037277 16 C 1.742240 4.193412 7.180437 2.964183 4.305974 17 C 1.712164 6.237984 9.547319 5.011370 5.945536 18 C 2.547172 6.296962 8.830145 4.126141 5.461508 19 C 8.183342 11.551513 12.394144 8.051841 9.443348 20 C 3.979677 7.590323 9.558824 4.815725 6.239218 21 C 4.688072 8.695722 10.935887 6.168371 7.300747 22 C 6.062920 9.925937 11.752762 7.056000 8.237344 23 C 6.765311 10.194386 11.343112 6.842670 8.262666 24 C 6.302253 9.275151 10.022493 5.653846 7.342660 25 C 4.990658 7.948103 9.061501 4.507594 6.279915 26 C 5.216522 2.375315 3.628890 2.354207 2.896063 27 C 6.401453 3.626358 2.350972 2.643465 3.578296 28 C 7.563259 4.079818 1.348283 4.028932 4.537255 29 C 7.788053 3.621124 2.355151 4.943372 4.941590 30 C 6.852200 2.348933 3.612344 4.794381 4.466473 31 C 5.528604 1.359703 4.068843 3.681651 3.461753 32 H 8.204683 6.515932 6.137930 4.831336 3.124777 33 H 6.392173 2.950427 5.437126 4.547906 2.134468 34 H 4.152837 4.774827 5.737849 0.974497 3.372651 35 H 2.827594 2.296645 6.195947 3.360257 4.064643 36 H 2.443692 7.126534 10.623230 6.072145 6.845428 37 H 4.402343 8.712413 11.463513 6.686402 7.569472 38 H 6.754722 10.794510 12.810743 8.090521 9.116270 39 H 7.132405 9.715061 9.865270 5.819711 7.644013 40 H 4.942613 7.319019 8.032935 3.612721 5.708718 41 H 6.565293 4.515852 2.590084 2.248004 3.780929 42 H 8.821123 4.509024 2.598084 5.987067 5.899853 43 H 7.278655 2.560894 4.511844 5.763389 5.165786 44 H 3.812093 2.340603 6.291880 3.365539 2.061866 45 H 3.536453 3.910672 6.708268 2.637669 2.062071 46 H 4.268973 4.724728 5.533889 2.584399 5.199794 47 H 3.569937 4.464583 6.577742 3.918799 5.949446 48 H 4.662395 3.588809 4.866418 3.297988 5.198189 6 7 8 9 10 6 N 0.000000 7 N 2.276377 0.000000 8 N 4.758301 6.669144 0.000000 9 N 9.689517 11.930606 7.611987 0.000000 10 C 1.326551 1.359446 6.068035 10.704399 0.000000 11 C 2.214357 1.323524 5.790522 11.732844 2.084189 12 C 2.448834 3.604436 3.354852 10.018951 3.477006 13 C 3.234879 4.401306 2.988927 10.029949 4.233857 14 C 4.646904 5.849806 2.474307 10.031025 5.725569 15 C 5.706058 6.879719 3.143681 10.312106 6.727107 16 C 4.904861 6.483146 1.307347 8.873647 6.144666 17 C 6.330361 8.117503 2.311326 7.741297 7.622784 18 C 5.610926 7.602858 1.379018 6.841857 6.935651 19 C 8.766824 11.026809 6.479381 1.149894 9.842260 20 C 6.082362 8.249599 2.457848 5.378433 7.382055 21 C 7.115164 9.267757 3.740351 4.815288 8.382623 22 C 7.860505 10.076762 4.881347 3.495699 9.070039 23 C 7.710188 9.978900 5.088558 2.572895 8.866418 24 C 6.767250 9.041081 4.238804 3.495842 7.925259 25 C 5.892815 8.136575 2.855425 4.816625 7.136229 26 C 3.751774 4.168657 4.446331 11.384988 4.350799 27 C 4.052203 4.345669 5.223605 11.601265 4.427907 28 C 5.051648 4.772770 6.572449 12.929504 5.125667 29 C 5.718226 5.043804 7.236165 13.994514 5.707054 30 C 5.505916 4.880975 6.701960 13.825258 5.640944 31 C 4.585668 4.442948 5.369329 12.584539 4.996245 32 H 2.100525 2.149301 6.761441 10.639151 1.081504 33 H 3.241522 2.153824 6.176683 12.551390 3.146283 34 H 3.385505 5.273783 1.989405 8.202075 4.596766 35 H 5.103555 5.973899 3.324862 10.932073 6.075652 36 H 7.206056 8.982786 3.354975 7.697980 8.482007 37 H 7.530604 9.576804 4.089760 5.619751 8.795527 38 H 8.746185 10.930075 5.843861 3.480501 9.931106 39 H 6.941562 9.187917 4.874450 3.481126 8.011583 40 H 5.331616 7.529144 2.495596 5.631946 6.555634 41 H 3.908914 4.600308 4.982815 10.822363 4.367641 42 H 6.634944 5.723491 8.310832 15.006893 6.479106 43 H 6.299239 5.458750 7.455047 14.719845 6.371031 44 H 3.291509 3.934853 3.917869 10.816022 4.122563 45 H 2.602008 4.221121 2.748682 9.078650 3.815101 46 H 5.617225 7.008896 2.951901 9.576348 6.667914 47 H 6.658902 7.861940 3.443928 10.482450 7.724603 48 H 5.946809 6.800644 4.153340 11.272761 6.807436 11 12 13 14 15 11 C 0.000000 12 C 2.518047 0.000000 13 C 3.404384 1.550465 0.000000 14 C 4.731736 2.538143 1.563269 0.000000 15 C 5.855138 3.902733 2.549175 1.528231 0.000000 16 C 5.418625 2.922914 2.515231 1.500157 2.483857 17 C 7.131573 4.678366 4.788614 3.907559 4.702808 18 C 6.750365 4.323092 4.268472 3.664083 4.341629 19 C 10.753603 8.950265 8.956394 8.912258 9.225077 20 C 7.578133 5.321140 5.293452 4.924191 5.455406 21 C 8.620354 6.414848 6.567938 6.147352 6.737778 22 C 9.564389 7.496275 7.636846 7.343986 7.848630 23 C 9.594511 7.660502 7.658703 7.540800 7.904564 24 C 8.671732 6.773889 6.601199 6.586822 6.849101 25 C 7.623676 5.558134 5.335098 5.223501 5.546900 26 C 3.229966 2.515781 1.519737 2.534736 3.010438 27 C 3.780900 3.587826 2.533297 3.619821 3.666833 28 C 4.357424 4.723376 3.805632 4.769195 4.679385 29 C 4.493530 5.078022 4.348583 5.129054 5.143954 30 C 4.029214 4.383703 3.844131 4.430527 4.699057 31 C 3.370214 3.098519 2.555466 3.132348 3.667577 32 H 3.128340 4.465811 5.141294 6.642913 7.568748 33 H 1.081899 2.839789 3.646915 4.761377 5.880540 34 H 4.594507 2.646775 1.926524 2.488518 3.037652 35 H 4.737010 2.756989 2.164769 1.094122 2.150979 36 H 8.008937 5.617211 5.840022 4.943708 5.714089 37 H 8.843165 6.600736 6.875510 6.320413 7.013332 38 H 10.423559 8.381630 8.611422 8.278915 8.822699 39 H 8.935068 7.211157 6.929945 7.059581 7.195632 40 H 7.025129 5.023514 4.585550 4.590525 4.787695 41 H 4.215734 3.836159 2.731414 3.860410 3.796186 42 H 5.310356 6.124779 5.432033 6.180353 6.112559 43 H 4.582708 5.058826 4.691943 5.108682 5.426176 44 H 2.675290 1.091999 2.190023 2.724859 4.171373 45 H 3.301418 1.092458 2.173326 2.812717 4.206039 46 H 6.128621 4.195463 2.776926 2.165489 1.092585 47 H 6.778446 4.701995 3.505024 2.169959 1.092195 48 H 5.798568 4.235429 2.808152 2.170184 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226715 1.375381 0.000000 19 C 7.732991 6.604933 5.691965 0.000000 20 C 3.590188 2.532405 1.463475 4.228539 0.000000 21 C 4.722951 3.010211 2.498897 3.713521 1.404447 22 C 5.977410 4.391270 3.769078 2.450391 2.425936 23 C 6.326082 5.206875 4.268968 1.423001 2.805539 24 C 5.537020 4.951706 3.760843 2.450114 2.426232 25 C 4.153396 3.776076 2.485053 3.714504 1.403815 26 C 3.855110 6.213945 5.755850 10.337667 6.780075 27 C 4.879698 7.236753 6.582543 10.617066 7.421509 28 C 6.132124 8.524229 7.933874 11.963637 8.802699 29 C 6.573895 8.960053 8.562137 12.989388 9.579164 30 C 5.857554 8.163119 7.951022 12.771309 9.099050 31 C 4.510797 6.795646 6.590246 11.511632 7.759526 32 H 6.989143 8.354844 7.569069 9.861861 7.837408 33 H 5.583468 7.354824 7.144674 11.536777 8.123007 34 H 2.479804 4.236465 3.231814 7.154438 3.844807 35 H 2.115057 4.248086 4.326869 9.799538 5.695727 36 H 3.488314 1.080464 2.219172 6.601159 2.938407 37 H 4.833638 2.704877 2.726208 4.579341 2.163811 38 H 6.867093 5.048043 4.643126 2.673719 3.409272 39 H 6.177795 5.896183 4.631210 2.673652 3.409669 40 H 3.770615 4.056133 2.686972 4.589491 2.152467 41 H 4.911116 7.162810 6.328197 9.881345 6.983421 42 H 7.638907 10.027396 9.640541 14.016122 10.653021 43 H 6.497329 8.707142 8.640044 13.648101 9.860734 44 H 3.172027 4.809835 4.762385 9.725831 5.915369 45 H 2.603146 3.896934 3.488502 8.004367 4.397141 46 H 2.768486 4.830942 4.180447 8.526390 5.055959 47 H 2.706991 4.545850 4.402506 9.388172 5.561587 48 H 3.437360 5.732541 5.396903 10.202078 6.503141 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789341 2.428563 1.403555 0.000000 25 C 2.415302 2.789608 2.413223 1.384702 0.000000 26 C 8.075886 9.124979 9.076143 7.948147 6.725010 27 C 8.776026 9.696229 9.451168 8.210175 7.109388 28 C 10.157626 11.081773 10.818428 9.559283 8.480012 29 C 10.894446 11.917145 11.782362 10.581129 9.422285 30 C 10.347420 11.466335 11.492636 10.387212 9.143226 31 C 8.985605 10.125021 10.207231 9.150814 7.877201 32 H 8.789100 9.333440 9.011177 8.082065 7.455543 33 H 9.157016 10.194452 10.320678 9.418269 8.288986 34 H 5.204020 6.090706 5.910953 4.757852 3.563066 35 H 6.809836 8.078601 8.404585 7.536367 6.159238 36 H 2.898441 4.226793 5.275157 5.303183 4.311956 37 H 1.085369 2.131095 3.391102 3.874613 3.404304 38 H 2.145930 1.084650 2.159881 3.410877 3.874242 39 H 3.874135 3.411153 2.158708 1.084806 2.147343 40 H 3.397391 3.874111 3.396926 2.142081 1.084529 41 H 8.357655 9.164190 8.786043 7.490534 6.489994 42 H 11.973783 12.987498 12.826964 11.606780 10.468148 43 H 11.059302 12.229732 12.341391 11.285046 10.009817 44 H 6.910881 8.083995 8.398883 7.605168 6.346771 45 H 5.411681 6.481658 6.709838 5.924329 4.733575 46 H 6.400662 7.381995 7.269083 6.121310 4.901152 47 H 6.738256 7.887125 8.055468 7.106386 5.808570 48 H 7.804076 8.900997 8.904525 7.794253 6.519683 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408520 1.386511 0.000000 29 C 2.829096 2.432000 1.386586 0.000000 30 C 2.446437 2.789023 2.382201 1.390804 0.000000 31 C 1.395552 2.379856 2.720594 2.394691 1.385382 32 H 5.266864 5.151654 5.785201 6.468878 6.555450 33 H 3.240953 3.969543 4.352171 4.154649 3.448882 34 H 3.190540 3.605725 4.991445 5.875456 5.632439 35 H 2.738943 4.012145 4.964004 5.022790 4.076307 36 H 7.258185 8.306874 9.587652 9.987661 9.141571 37 H 8.387407 9.224861 10.589197 11.211048 10.541413 38 H 10.113539 10.730182 12.116650 12.920913 12.423184 39 H 8.165300 8.244268 9.544972 10.661636 10.608409 40 H 5.882715 6.150246 7.503668 8.499802 8.314787 41 H 2.149367 1.082541 2.147428 3.406389 3.871434 42 H 3.912612 3.407822 2.148997 1.083724 2.163930 43 H 3.413109 3.872402 3.379952 2.163966 1.083936 44 H 2.837551 4.105089 5.064090 5.126643 4.176621 45 H 3.455606 4.440324 5.670792 6.125089 5.454139 46 H 3.357628 3.690400 4.797461 5.523972 5.309268 47 H 4.011748 4.720339 5.648390 5.993866 5.455390 48 H 2.671291 3.164580 3.930207 4.286552 3.932909 31 32 33 34 35 31 C 0.000000 32 H 5.987397 0.000000 33 H 2.920553 4.162214 0.000000 34 H 4.430160 5.229912 5.158391 0.000000 35 H 2.810759 7.072929 4.525542 3.499526 0.000000 36 H 7.777548 9.187445 8.212995 5.276856 5.188164 37 H 9.161047 9.276610 9.285517 5.752530 6.831115 38 H 11.067550 10.175083 11.037964 7.127137 8.952360 39 H 9.445119 8.059328 9.741222 5.016633 8.070517 40 H 7.104335 6.897939 7.694119 2.720014 5.607749 41 H 3.369380 4.934735 4.635601 3.169004 4.498417 42 H 3.388690 7.168802 4.915706 6.929283 6.028561 43 H 2.136620 7.307761 3.796286 6.553449 4.553747 44 H 2.911571 5.169331 2.590533 3.586958 2.494980 45 H 4.138819 4.679461 3.748823 2.457381 3.187505 46 H 4.313761 7.396173 6.330244 2.595013 3.060727 47 H 4.468067 8.582215 6.730322 3.865598 2.512328 48 H 3.139174 7.662956 5.715928 3.690853 2.475784 36 37 38 39 40 36 H 0.000000 37 H 2.232536 0.000000 38 H 4.672630 2.455089 0.000000 39 H 6.326054 4.959386 4.306413 0.000000 40 H 4.797583 4.301246 4.958754 2.472233 0.000000 41 H 8.238056 8.917627 10.220845 7.419796 5.480993 42 H 11.050496 12.293809 13.995856 11.648640 9.527438 43 H 9.632001 11.168314 13.153524 11.560550 9.227180 44 H 5.668921 6.936141 8.906736 8.126371 5.890676 45 H 4.788385 5.591559 7.338341 6.451254 4.355271 46 H 5.856275 6.833552 8.401295 6.354641 4.040920 47 H 5.455573 6.915126 8.805619 7.533869 5.176568 48 H 6.741021 8.084706 9.887306 8.061136 5.689269 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954906 2.522275 0.000000 44 H 4.576207 6.131289 4.642928 0.000000 45 H 4.490174 7.181919 6.122351 1.771891 0.000000 46 H 3.503150 6.486235 6.154284 4.705619 4.368744 47 H 4.871101 6.912782 6.052621 4.829944 4.890406 48 H 3.490031 5.188454 4.655150 4.425341 4.772255 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770099 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399140 0.0703378 0.0647007 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3314873193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000484 0.000192 -0.000272 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1315 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2781 2666. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902668 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011994 -0.000006754 -0.000066994 2 9 -0.000000207 0.000004626 0.000002122 3 9 -0.000000908 -0.000001757 -0.000003044 4 8 -0.000047505 -0.000050296 0.000065115 5 7 -0.000137450 0.000212803 0.000177903 6 7 0.000034305 -0.000067159 -0.000118377 7 7 0.000007099 -0.000010477 -0.000016622 8 7 0.000001565 0.000035146 0.000028867 9 7 0.030593412 -0.020908568 0.029111674 10 6 0.000006142 -0.000014399 -0.000024469 11 6 0.000003123 -0.000014116 -0.000021632 12 6 0.000014135 -0.000066553 -0.000103209 13 6 0.000022314 -0.000018959 0.000001246 14 6 -0.000028803 0.000004892 -0.000083533 15 6 -0.000025462 0.000010063 -0.000006232 16 6 -0.000042183 0.000039268 -0.000011981 17 6 0.000050615 -0.000025585 0.000000085 18 6 -0.000075502 0.000025706 -0.000009224 19 6 -0.029756850 0.020343039 -0.028322568 20 6 0.000133644 -0.000081779 0.000115317 21 6 -0.000089460 0.000095137 -0.000228983 22 6 0.000597543 -0.000235719 -0.000199262 23 6 -0.001013929 0.000696896 -0.000983799 24 6 -0.000121605 -0.000089830 0.000662146 25 6 -0.000218452 0.000120869 -0.000069743 26 6 0.000105946 0.000002071 0.000012414 27 6 -0.000027914 -0.000042019 -0.000018623 28 6 -0.000004820 0.000000461 0.000000305 29 6 -0.000000481 0.000000132 -0.000000462 30 6 -0.000004419 -0.000000958 0.000000364 31 6 0.000019356 0.000026914 0.000009334 32 1 -0.000000840 0.000003186 0.000001893 33 1 -0.000007844 0.000015780 0.000025327 34 1 -0.000004621 0.000004456 0.000016908 35 1 0.000009454 0.000022865 0.000018210 36 1 0.000008258 0.000002714 0.000000068 37 1 -0.000020467 0.000012072 -0.000018141 38 1 0.000001379 -0.000004456 0.000024021 39 1 0.000023092 -0.000009491 -0.000005375 40 1 -0.000018455 0.000010353 -0.000015002 41 1 0.000002075 0.000005331 0.000002506 42 1 -0.000003224 -0.000001157 -0.000000734 43 1 -0.000001082 0.000001695 0.000001054 44 1 -0.000060247 -0.000091633 0.000038869 45 1 0.000093191 0.000048540 0.000011614 46 1 -0.000005183 -0.000005405 0.000007113 47 1 -0.000005729 0.000004788 -0.000003535 48 1 0.000008991 -0.000002733 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.030593412 RMS 0.005480951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122378 RMS 0.002924053 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314909 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56947 0.00000 0.00000 0.00000 0.00000 2.56947 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66520 -0.00000 0.00000 -0.00000 -0.00000 2.66520 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54926 0.00000 0.00000 0.00000 0.00000 2.54926 R9 2.73370 0.00000 0.00000 0.00000 0.00000 2.73370 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50110 0.00000 0.00000 0.00000 0.00000 2.50110 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92995 0.00000 0.00000 0.00000 0.00000 2.92995 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88794 0.00000 0.00000 0.00000 0.00000 2.88794 R24 2.83489 0.00000 0.00000 0.00000 0.00000 2.83489 R25 2.06759 0.00000 0.00000 0.00000 0.00000 2.06759 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04178 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63721 0.00000 0.00000 0.00000 0.00000 2.63721 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85575 -0.00001 0.00000 -0.00001 -0.00001 1.85574 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12171 0.00001 0.00000 0.00001 0.00001 2.12172 A5 2.24222 -0.00001 0.00000 -0.00001 -0.00001 2.24221 A6 1.77568 0.00000 0.00000 0.00000 0.00000 1.77569 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13691 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A14 2.21361 0.00000 0.00000 0.00000 0.00000 2.21362 A15 1.96404 0.00001 0.00000 0.00001 0.00001 1.96405 A16 1.88158 -0.00001 0.00000 -0.00001 -0.00001 1.88157 A17 1.88139 0.00001 0.00000 0.00001 0.00001 1.88140 A18 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A19 1.90961 -0.00001 0.00000 -0.00001 -0.00001 1.90960 A20 1.89218 -0.00000 0.00000 -0.00000 -0.00000 1.89218 A21 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92668 A23 1.86512 -0.00000 0.00000 -0.00000 -0.00000 1.86512 A24 1.90594 -0.00001 0.00000 -0.00001 -0.00001 1.90594 A25 1.92072 0.00001 0.00000 0.00001 0.00001 1.92073 A26 1.93027 0.00001 0.00000 0.00001 0.00001 1.93027 A27 1.93881 0.00000 0.00000 0.00001 0.00001 1.93882 A28 1.92621 -0.00001 0.00000 -0.00002 -0.00002 1.92619 A29 1.88134 0.00000 0.00000 0.00000 0.00000 1.88134 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90411 -0.00000 0.00000 -0.00000 -0.00000 1.90410 A32 1.88863 0.00000 0.00000 0.00000 0.00000 1.88864 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14100 0.00002 0.00000 0.00002 0.00002 2.14102 A41 2.15475 -0.00001 0.00000 -0.00001 -0.00001 2.15475 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08851 0.00001 0.00000 0.00001 0.00001 2.08852 A47 2.20324 0.00003 0.00000 0.00004 0.00004 2.20328 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09681 0.00006 0.00000 0.00006 0.00006 2.09687 A50 2.07082 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07480 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10002 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09177 0.00003 0.00000 0.00004 0.00004 2.09180 A66 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08262 0.00000 0.00000 0.00000 0.00000 2.08262 A81 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 A82 2.05370 -0.00000 0.00000 -0.00000 -0.00000 2.05370 A83 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 3.13846 -0.00001 0.00000 -0.00001 -0.00001 3.13845 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12068 -0.00000 0.00000 -0.00000 -0.00000 -3.12068 D5 1.24573 -0.00001 0.00000 -0.00001 -0.00001 1.24572 D6 -0.85554 -0.00000 0.00000 -0.00000 -0.00000 -0.85554 D7 -2.95553 -0.00000 0.00000 -0.00000 -0.00000 -2.95553 D8 0.00777 0.00001 0.00000 0.00001 0.00001 0.00778 D9 3.05898 -0.00006 0.00000 -0.00006 -0.00006 3.05892 D10 -0.00962 -0.00001 0.00000 -0.00001 -0.00001 -0.00963 D11 -3.13364 -0.00001 0.00000 -0.00001 -0.00001 -3.13364 D12 -3.05282 0.00006 0.00000 0.00006 0.00006 -3.05276 D13 0.10635 0.00006 0.00000 0.00007 0.00007 0.10641 D14 -1.41933 0.00010 0.00000 0.00011 0.00011 -1.41922 D15 2.72720 0.00010 0.00000 0.00011 0.00011 2.72730 D16 0.68790 0.00010 0.00000 0.00011 0.00011 0.68801 D17 1.61353 0.00002 0.00000 0.00003 0.00003 1.61355 D18 -0.52313 0.00002 0.00000 0.00003 0.00003 -0.52311 D19 -2.56243 0.00002 0.00000 0.00003 0.00003 -2.56240 D20 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D21 3.12850 -0.00001 0.00000 -0.00001 -0.00001 3.12849 D22 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D23 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13376 D24 0.00667 0.00001 0.00000 0.00001 0.00001 0.00667 D25 3.12973 0.00000 0.00000 0.00000 0.00000 3.12973 D26 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D27 3.14010 0.00001 0.00000 0.00001 0.00001 3.14010 D28 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D29 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D30 1.13401 0.00010 0.00000 0.00011 0.00011 1.13412 D31 -3.03536 0.00009 0.00000 0.00010 0.00010 -3.03526 D32 -0.91344 0.00010 0.00000 0.00010 0.00010 -0.91334 D33 -3.04176 0.00010 0.00000 0.00010 0.00010 -3.04166 D34 -0.92795 0.00009 0.00000 0.00009 0.00009 -0.92785 D35 1.19397 0.00009 0.00000 0.00010 0.00010 1.19407 D36 -0.95695 0.00009 0.00000 0.00010 0.00010 -0.95685 D37 1.15687 0.00008 0.00000 0.00009 0.00009 1.15696 D38 -3.00440 0.00009 0.00000 0.00009 0.00009 -3.00431 D39 -1.00642 -0.00001 0.00000 -0.00001 -0.00001 -1.00643 D40 1.13237 -0.00000 0.00000 -0.00000 -0.00000 1.13237 D41 -3.09162 -0.00000 0.00000 -0.00001 -0.00001 -3.09162 D42 -3.11305 -0.00000 0.00000 -0.00000 -0.00000 -3.11305 D43 -0.97425 0.00000 0.00000 0.00000 0.00000 -0.97424 D44 1.08494 -0.00000 0.00000 -0.00000 -0.00000 1.08494 D45 1.05401 -0.00001 0.00000 -0.00001 -0.00001 1.05401 D46 -3.09037 -0.00000 0.00000 -0.00000 -0.00000 -3.09038 D47 -1.03118 -0.00001 0.00000 -0.00001 -0.00001 -1.03119 D48 -0.00672 0.00003 0.00000 0.00003 0.00003 -0.00669 D49 -3.11584 0.00003 0.00000 0.00003 0.00003 -3.11581 D50 2.07142 0.00004 0.00000 0.00004 0.00004 2.07146 D51 -1.03770 0.00003 0.00000 0.00004 0.00004 -1.03766 D52 -2.10441 0.00003 0.00000 0.00004 0.00004 -2.10438 D53 1.06965 0.00003 0.00000 0.00003 0.00003 1.06969 D54 1.01861 0.00000 0.00000 0.00000 0.00000 1.01861 D55 3.11504 0.00000 0.00000 0.00000 0.00000 3.11504 D56 -1.07441 0.00000 0.00000 0.00000 0.00000 -1.07441 D57 -1.12179 0.00001 0.00000 0.00001 0.00001 -1.12178 D58 0.97464 0.00001 0.00000 0.00001 0.00001 0.97465 D59 3.06837 0.00001 0.00000 0.00001 0.00001 3.06839 D60 3.09015 0.00001 0.00000 0.00001 0.00001 3.09015 D61 -1.09661 0.00000 0.00000 0.00000 0.00000 -1.09660 D62 0.99713 0.00001 0.00000 0.00001 0.00001 0.99714 D63 2.26960 0.00003 0.00000 0.00003 0.00003 2.26963 D64 -0.87527 0.00002 0.00000 0.00003 0.00003 -0.87525 D65 -1.86580 0.00003 0.00000 0.00003 0.00003 -1.86576 D66 1.27252 0.00003 0.00000 0.00003 0.00003 1.27255 D67 0.21489 0.00003 0.00000 0.00004 0.00004 0.21493 D68 -2.92998 0.00003 0.00000 0.00003 0.00003 -2.92995 D69 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00834 D70 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D71 3.11531 0.00000 0.00000 0.00000 0.00000 3.11531 D72 -0.01733 0.00000 0.00000 0.00000 0.00000 -0.01733 D73 3.00808 0.00000 0.00000 0.00000 0.00000 3.00809 D74 -0.13430 0.00000 0.00000 0.00000 0.00000 -0.13430 D75 -0.14291 0.00000 0.00000 0.00000 0.00000 -0.14291 D76 2.99789 0.00000 0.00000 0.00000 0.00000 2.99789 D77 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D78 -0.01598 0.00000 0.00000 0.00000 0.00000 -0.01597 D79 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D80 3.12640 0.00000 0.00000 0.00000 0.00000 3.12640 D81 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13792 D82 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D83 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00289 D84 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D85 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D88 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D89 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D90 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D95 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11620 -0.00000 0.00000 -0.00000 -0.00000 -3.11620 D102 0.02293 -0.00001 0.00000 -0.00001 -0.00001 0.02292 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D105 -0.00117 0.00001 0.00000 0.00001 0.00001 -0.00116 D106 3.11617 0.00000 0.00000 0.00000 0.00000 3.11617 D107 -3.11140 0.00000 0.00000 0.00000 0.00000 -3.11139 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D112 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D113 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D118 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D120 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D121 3.11555 -0.00000 0.00000 -0.00000 -0.00000 3.11555 D122 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D123 -0.02104 -0.00000 0.00000 -0.00000 -0.00000 -0.02104 D124 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031562 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.514069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898773 8.116262 6.742395 2 9 0 -1.887904 10.877824 2.936059 3 9 0 2.410095 9.409595 -0.036351 4 8 0 1.158360 8.359203 4.468590 5 7 0 1.096477 11.265812 4.973238 6 7 0 2.329215 11.020324 5.489318 7 7 0 2.361257 12.875631 4.170718 8 7 0 -0.470747 7.313919 6.521235 9 7 0 3.594741 3.989072 12.068372 10 6 0 3.039727 12.016286 4.976508 11 6 0 1.140836 12.363886 4.190871 12 6 0 -0.008556 10.356955 5.186695 13 6 0 0.018561 9.149871 4.213990 14 6 0 -1.283447 8.306079 4.405248 15 6 0 -1.282833 7.079796 3.493260 16 6 0 -1.427476 7.886034 5.838180 17 6 0 -2.152990 7.394412 8.104150 18 6 0 -0.858731 7.030705 7.813894 19 6 0 2.831308 4.510948 11.341308 20 6 0 0.085031 6.387229 8.728889 21 6 0 -0.216000 6.227531 10.091265 22 6 0 0.677483 5.613104 10.950367 23 6 0 1.907195 5.142381 10.461373 24 6 0 2.221171 5.299191 9.102684 25 6 0 1.317805 5.914434 8.252296 26 6 0 0.132752 9.639026 2.779664 27 6 0 1.232205 9.287526 1.994598 28 6 0 1.336883 9.766444 0.697642 29 6 0 0.382925 10.596956 0.129460 30 6 0 -0.715250 10.958796 0.902389 31 6 0 -0.817573 10.479448 2.198167 32 1 0 4.091254 12.127484 5.203614 33 1 0 0.267540 12.749143 3.681521 34 1 0 0.997287 7.912368 5.319503 35 1 0 -2.135281 8.942842 4.148313 36 1 0 -2.703533 7.265244 9.024809 37 1 0 -1.156088 6.596592 10.488852 38 1 0 0.435148 5.497139 12.001234 39 1 0 3.170295 4.935729 8.723354 40 1 0 1.558500 6.030038 7.201145 41 1 0 2.000192 8.643504 2.403654 42 1 0 0.500212 10.951420 -0.887917 43 1 0 -1.489587 11.610820 0.514853 44 1 0 -0.934495 10.924597 5.073199 45 1 0 0.050574 9.995323 6.215865 46 1 0 -0.409960 6.455236 3.697615 47 1 0 -2.182268 6.480650 3.651159 48 1 0 -1.252893 7.380196 2.442716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810019 0.000000 3 F 8.706790 5.428048 0.000000 4 O 4.657203 4.239319 4.792146 0.000000 5 N 5.386242 3.634167 5.501556 2.950741 0.000000 6 N 6.110290 4.931889 5.756215 3.081291 1.358766 7 N 7.545398 4.854996 5.451166 4.683354 2.198914 8 N 2.566706 5.250071 7.462777 2.821340 4.524372 9 N 9.357640 12.685166 13.315772 9.098939 10.465810 10 C 7.320815 5.453538 5.685071 4.143885 2.083133 11 C 6.393045 3.599472 5.311144 4.014339 1.349012 12 C 3.974199 2.978022 5.833316 2.422474 1.446611 13 C 3.996501 2.872898 4.883881 1.410361 2.493103 14 C 2.847379 3.022873 5.881140 2.443206 3.840140 15 C 3.773911 3.886078 5.614609 2.923623 5.037279 16 C 1.742218 4.193461 7.180412 2.964155 4.305969 17 C 1.712201 6.238076 9.547275 5.011303 5.945534 18 C 2.547216 6.297046 8.830101 4.126090 5.461528 19 C 8.184260 11.552328 12.394567 8.052458 9.444053 20 C 3.979799 7.590442 9.558769 4.815690 6.239271 21 C 4.688230 8.695830 10.935745 6.168254 7.300757 22 C 6.063203 9.926109 11.752586 7.055901 8.237398 23 C 6.765508 10.194530 11.343027 6.842672 8.262766 24 C 6.302434 9.275393 10.022629 5.654032 7.342876 25 C 4.990729 7.948219 9.061508 4.507632 6.280004 26 C 5.216531 2.375317 3.628894 2.354206 2.896027 27 C 6.401439 3.626359 2.350974 2.643459 3.578315 28 C 7.563261 4.079819 1.348284 4.028926 4.537248 29 C 7.788087 3.621125 2.355151 4.943368 4.941530 30 C 6.852258 2.348933 3.612345 4.794381 4.466366 31 C 5.528657 1.359704 4.068845 3.681653 3.461644 32 H 8.204769 6.515657 6.137626 4.831363 3.124779 33 H 6.392032 2.950168 5.437435 4.548034 2.134466 34 H 4.152767 4.774836 5.737848 0.974505 3.372732 35 H 2.827617 2.296718 6.195943 3.360250 4.064598 36 H 2.443719 7.126631 10.623185 6.072075 6.845425 37 H 4.402532 8.712588 11.463444 6.686331 7.569522 38 H 6.755014 10.794709 12.810589 8.090437 9.116340 39 H 7.132571 9.715279 9.865385 5.819886 7.644215 40 H 4.942677 7.319132 8.032931 3.612752 5.708796 41 H 6.565251 4.515853 2.590085 2.247992 3.781000 42 H 8.821161 4.509025 2.598084 5.987062 5.899790 43 H 7.278738 2.560893 4.511844 5.763391 5.165652 44 H 3.812001 2.340630 6.291981 3.365537 2.061861 45 H 3.536488 3.910708 6.708251 2.637622 2.062081 46 H 4.268944 4.724782 5.533846 2.584399 5.199827 47 H 3.569922 4.464656 6.577708 3.918794 5.949440 48 H 4.662398 3.588876 4.866386 3.297993 5.198182 6 7 8 9 10 6 N 0.000000 7 N 2.276377 0.000000 8 N 4.758370 6.669169 0.000000 9 N 9.712055 11.952629 7.638947 0.000000 10 C 1.326552 1.359445 6.068102 10.725611 0.000000 11 C 2.214355 1.323525 5.790506 11.756453 2.084188 12 C 2.448839 3.604435 3.354801 10.044459 3.477009 13 C 3.234838 4.401293 2.988900 10.055556 4.233817 14 C 4.646899 5.849759 2.474321 10.057670 5.725541 15 C 5.706041 6.879683 3.143713 10.338077 6.727071 16 C 4.904917 6.483133 1.307368 8.900801 6.144702 17 C 6.330462 8.117516 2.311286 7.768385 7.622872 18 C 5.611035 7.602908 1.379024 6.869172 6.935759 19 C 8.767546 11.027521 6.480225 1.176353 9.842978 20 C 6.082496 8.249696 2.457922 5.405679 7.382200 21 C 7.115258 9.267813 3.740353 4.841632 8.382731 22 C 7.860618 10.076856 4.881436 3.521052 9.070167 23 C 7.710361 9.979062 5.088701 2.600072 8.866620 24 C 6.767530 9.041369 4.239036 3.521137 7.925575 25 C 5.892972 8.136727 2.855529 4.842922 7.136414 26 C 3.751621 4.168558 4.446312 11.409971 4.350632 27 C 4.052048 4.345659 5.223564 11.624806 4.427760 28 C 5.051444 4.772697 6.572415 12.952584 5.125442 29 C 5.717986 5.043602 7.236151 14.018470 5.706748 30 C 5.505676 4.880689 6.701966 13.850352 5.640619 31 C 4.585466 4.442703 5.369337 12.610093 4.995980 32 H 2.100526 2.149300 6.761537 10.658572 1.081504 33 H 3.241519 2.153826 6.176626 12.575706 3.146282 34 H 3.385596 5.273907 1.989327 8.227165 4.596885 35 H 5.103524 5.973792 3.324880 10.959029 6.075581 36 H 7.206170 8.982802 3.354935 7.724302 8.482109 37 H 7.530743 9.576892 4.089772 5.644858 8.795675 38 H 8.746320 10.930188 5.843948 3.501686 9.931258 39 H 6.941808 9.188203 4.874658 3.502208 8.011878 40 H 5.331727 7.529279 2.495690 5.657006 6.555777 41 H 3.908817 4.600411 4.982751 10.844957 4.367593 42 H 6.634691 5.723274 8.310819 15.030496 6.478777 43 H 6.298987 5.458397 7.455067 14.745346 6.370671 44 H 3.291523 3.934843 3.917763 10.841952 4.122569 45 H 2.602058 4.221144 2.748628 9.104285 3.815146 46 H 5.617233 7.008918 2.951925 9.601519 6.667922 47 H 6.658900 7.861891 3.443977 10.508628 7.724574 48 H 5.946748 6.800579 4.153368 11.298341 6.807350 11 12 13 14 15 11 C 0.000000 12 C 2.518043 0.000000 13 C 3.404398 1.550465 0.000000 14 C 4.731692 2.538130 1.563263 0.000000 15 C 5.855120 3.902727 2.549175 1.528231 0.000000 16 C 5.418581 2.922879 2.515214 1.500159 2.483866 17 C 7.131529 4.678333 4.788592 3.907571 4.702814 18 C 6.750361 4.323067 4.268467 3.664127 4.341676 19 C 10.754306 8.950971 8.957109 8.913089 9.225887 20 C 7.578177 5.321149 5.293479 4.924286 5.455503 21 C 8.620354 6.414825 6.567910 6.147405 6.737815 22 C 9.564442 7.496312 7.636863 7.344110 7.848724 23 C 9.594616 7.660556 7.658767 7.540944 7.904711 24 C 8.671964 6.774041 6.601406 6.587081 6.849397 25 C 7.623773 5.558159 5.335166 5.223625 5.547054 26 C 3.229954 2.515789 1.519738 2.534737 3.010441 27 C 3.780999 3.587848 2.533295 3.619804 3.666808 28 C 4.357497 4.723400 3.805632 4.769186 4.679366 29 C 4.493498 5.078040 4.348587 5.129062 5.143959 30 C 4.029074 4.383709 3.844137 4.430551 4.699086 31 C 3.370065 3.098518 2.555473 3.132376 3.667611 32 H 3.128339 4.465815 5.141241 6.642887 7.568704 33 H 1.081899 2.839779 3.646954 4.761320 5.880527 34 H 4.594609 2.646765 1.926519 2.488497 3.037645 35 H 4.736908 2.756976 2.164766 1.094123 2.150977 36 H 8.008887 5.617178 5.839999 4.943715 5.714089 37 H 8.843196 6.600760 6.875531 6.320507 7.013406 38 H 10.423626 8.381684 8.611455 8.279053 8.822805 39 H 8.935302 7.211292 6.930135 7.059824 7.195919 40 H 7.025228 5.023533 4.585615 4.590650 4.787857 41 H 4.215908 3.836183 2.731407 3.860378 3.796140 42 H 5.310324 6.124798 5.432037 6.180362 6.112564 43 H 4.582503 5.058828 4.691950 5.108716 5.426217 44 H 2.675267 1.091999 2.190025 2.724806 4.171336 45 H 3.301418 1.092458 2.173319 2.812738 4.206049 46 H 6.128655 4.195461 2.776929 2.165489 1.092585 47 H 6.778404 4.701982 3.505021 2.169958 1.092195 48 H 5.798547 4.235433 2.808159 2.170190 1.093060 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226769 1.375368 0.000000 19 C 7.733877 6.605814 5.692822 0.000000 20 C 3.590305 2.532480 1.463546 4.229326 0.000000 21 C 4.723032 3.010343 2.498922 3.714210 1.404347 22 C 5.977585 4.391536 3.769220 2.450825 2.425950 23 C 6.326261 5.207039 4.269106 1.423719 2.805607 24 C 5.537270 4.951798 3.760974 2.450516 2.426241 25 C 4.153520 3.776070 2.485069 3.715166 1.403712 26 C 3.855103 6.213941 5.755853 10.338333 6.780099 27 C 4.879673 7.236716 6.582512 10.617618 7.421483 28 C 6.132109 8.524207 7.933853 11.964161 8.802679 29 C 6.573899 8.960069 8.562148 12.989981 9.579182 30 C 5.857574 8.163166 7.951062 12.771995 9.099109 31 C 4.510818 6.795691 6.590289 11.512357 7.759593 32 H 6.989203 8.354978 7.569219 9.862574 7.837596 33 H 5.583377 7.354710 7.144615 11.537465 8.123004 34 H 2.479757 4.236364 3.231736 7.155098 3.844759 35 H 2.115062 4.248128 4.326931 9.800402 5.695843 36 H 3.488309 1.080461 2.219148 6.602029 2.938464 37 H 4.833742 2.705021 2.726221 4.579948 2.163719 38 H 6.867271 5.048304 4.643250 2.673885 3.409264 39 H 6.178027 5.896261 4.631317 2.673768 3.409653 40 H 3.770735 4.056118 2.686969 4.590057 2.152370 41 H 4.911073 7.162737 6.328132 9.881824 6.983353 42 H 7.638911 10.027415 9.640552 14.016691 10.653036 43 H 6.497361 8.707217 8.640106 13.648826 9.860817 44 H 3.171923 4.809740 4.762304 9.726528 5.915337 45 H 2.603148 3.896928 3.488480 8.005062 4.397138 46 H 2.768490 4.830916 4.180467 8.527140 5.056022 47 H 2.707005 4.545871 4.402575 9.389039 5.561718 48 H 3.437372 5.732557 5.396949 10.202853 6.503230 21 22 23 24 25 21 C 0.000000 22 C 1.383435 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789070 2.428054 1.403284 0.000000 25 C 2.415035 2.789337 2.413187 1.384830 0.000000 26 C 8.075855 9.124975 9.076185 7.948349 6.725075 27 C 8.775926 9.696128 9.451145 8.210345 7.109421 28 C 10.157534 11.081670 10.818394 9.559448 8.480043 29 C 10.894409 11.917113 11.782369 10.581315 9.422339 30 C 10.347442 11.466386 11.492697 10.387422 9.143305 31 C 8.985637 10.125093 10.207313 9.151032 7.877288 32 H 8.789255 9.333603 9.011427 8.082422 7.455767 33 H 9.156967 10.194471 10.320741 9.418465 8.289046 34 H 5.203888 6.090609 5.910972 4.758051 3.563109 35 H 6.809936 8.078784 8.404752 7.536622 6.159362 36 H 2.898620 4.227129 5.275328 5.303220 4.311917 37 H 1.085379 2.131251 3.391046 3.874350 3.404067 38 H 2.146031 1.084664 2.159618 3.410375 3.873985 39 H 3.873877 3.410650 2.158434 1.084819 2.147435 40 H 3.397152 3.873847 3.396853 2.142224 1.084535 41 H 8.357499 9.164016 8.785975 7.490679 6.489999 42 H 11.973743 12.987456 12.826961 11.606960 10.468198 43 H 11.059362 12.229830 12.341479 11.285266 10.009909 44 H 6.910835 8.084030 8.398908 7.605273 6.346751 45 H 5.411658 6.481695 6.709876 5.924431 4.733559 46 H 6.400642 7.382014 7.269197 6.121606 4.901301 47 H 6.738341 7.887284 8.055662 7.106704 5.808749 48 H 7.804106 8.901073 8.904653 7.794542 6.519828 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408522 1.386511 0.000000 29 C 2.829098 2.432000 1.386585 0.000000 30 C 2.446439 2.789022 2.382200 1.390804 0.000000 31 C 1.395553 2.379855 2.720594 2.394693 1.385382 32 H 5.266659 5.151438 5.784881 6.468482 6.555063 33 H 3.241041 3.969771 4.352416 4.154800 3.448883 34 H 3.190541 3.605724 4.991445 5.875458 5.632442 35 H 2.738950 4.012139 4.964008 5.022811 4.076344 36 H 7.258181 8.306836 9.587631 9.987680 9.141624 37 H 8.387437 9.224827 10.589177 11.211088 10.541510 38 H 10.113557 10.730103 12.116570 12.920909 12.423263 39 H 8.165483 8.244422 9.545116 10.661798 10.608595 40 H 5.882775 6.150271 7.503692 8.499850 8.314862 41 H 2.149367 1.082541 2.147428 3.406389 3.871434 42 H 3.912615 3.407822 2.148997 1.083724 2.163931 43 H 3.413111 3.872401 3.379952 2.163966 1.083936 44 H 2.837608 4.105165 5.064186 5.126744 4.176709 45 H 3.455601 4.440307 5.670781 6.125092 5.454154 46 H 3.357631 3.690371 4.797437 5.523970 5.309288 47 H 4.011752 4.720315 5.648374 5.993876 5.455426 48 H 2.671302 3.164558 3.930191 4.286560 3.932944 31 32 33 34 35 31 C 0.000000 32 H 5.987096 0.000000 33 H 2.920501 4.162213 0.000000 34 H 4.430165 5.230035 5.158479 0.000000 35 H 2.810797 7.072860 4.525414 3.499507 0.000000 36 H 7.777595 9.187603 8.212865 5.276753 5.188204 37 H 9.161148 9.276805 9.285492 5.752431 6.831263 38 H 11.067648 10.175275 11.037993 7.127051 8.952561 39 H 9.445315 8.059657 9.741432 5.016826 8.070755 40 H 7.104419 6.898102 7.694199 2.720056 5.607872 41 H 3.369379 4.934616 4.635871 3.169000 4.498397 42 H 3.388692 7.168366 4.915863 6.929285 6.028584 43 H 2.136621 7.307340 3.796190 6.553454 4.553796 44 H 2.911639 5.169343 2.590487 3.586917 2.494926 45 H 4.138835 4.679515 3.748800 2.457322 3.187546 46 H 4.313789 7.396172 6.330287 2.595014 3.060726 47 H 4.468105 8.582186 6.730266 3.865586 2.512321 48 H 3.139215 7.662846 5.715938 3.690856 2.475789 36 37 38 39 40 36 H 0.000000 37 H 2.232735 0.000000 38 H 4.672967 2.455224 0.000000 39 H 6.326087 4.959137 4.305893 0.000000 40 H 4.797542 4.301045 4.958504 2.472350 0.000000 41 H 8.237981 8.917533 10.220691 7.419929 5.480987 42 H 11.050521 12.293850 13.995844 11.648794 9.527481 43 H 9.632084 11.168454 13.153655 11.560745 9.227267 44 H 5.668825 6.936139 8.906789 8.126467 5.890661 45 H 4.788382 5.591585 7.338396 6.451329 4.355239 46 H 5.856243 6.833563 8.401324 6.354933 4.041083 47 H 5.455586 6.915239 8.805789 7.534180 5.176755 48 H 6.741032 8.084783 9.887399 8.061415 5.689420 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954906 2.522276 0.000000 44 H 4.576270 6.131396 4.643011 0.000000 45 H 4.490143 7.181923 6.122374 1.771890 0.000000 46 H 3.503097 6.486231 6.154317 4.705588 4.368740 47 H 4.871055 6.912792 6.052674 4.829886 4.890422 48 H 3.489990 5.188461 4.655197 4.425336 4.772271 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397611 0.0702870 0.0646484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4533275238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3502 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2064 699. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977295 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010822 -0.000038488 0.000010649 2 9 0.000000527 0.000002453 0.000003615 3 9 -0.000003587 -0.000001058 -0.000000816 4 8 -0.000055061 -0.000056660 0.000076098 5 7 -0.000137866 0.000209861 0.000177107 6 7 0.000036373 -0.000068114 -0.000117266 7 7 0.000002981 -0.000012090 -0.000016528 8 7 0.000013230 0.000028179 0.000004617 9 7 -0.010065802 0.006883319 -0.009583794 10 6 0.000005316 -0.000016367 -0.000022882 11 6 0.000003412 -0.000010787 -0.000023375 12 6 0.000016626 -0.000062465 -0.000103165 13 6 0.000031963 -0.000012057 0.000001623 14 6 -0.000030916 0.000010390 -0.000087604 15 6 -0.000027382 0.000000793 -0.000001993 16 6 0.000025927 0.000004523 0.000011821 17 6 -0.000016832 0.000003513 -0.000000510 18 6 0.000026016 -0.000010846 0.000002842 19 6 0.009798359 -0.006694907 0.009321583 20 6 -0.000041748 0.000028554 -0.000037209 21 6 0.000030785 -0.000033797 0.000074959 22 6 -0.000193099 0.000079011 0.000065874 23 6 0.000336089 -0.000230542 0.000322787 24 6 0.000042640 0.000030595 -0.000218630 25 6 0.000075442 -0.000033899 0.000023975 26 6 0.000102407 0.000001156 0.000008712 27 6 -0.000026882 -0.000043353 -0.000016787 28 6 -0.000001890 -0.000000489 -0.000000812 29 6 -0.000001959 0.000000592 0.000000472 30 6 -0.000003223 -0.000001434 0.000000054 31 6 0.000018553 0.000027479 0.000009506 32 1 -0.000001133 0.000002911 0.000001983 33 1 -0.000008024 0.000015946 0.000025204 34 1 0.000007587 0.000012392 0.000002415 35 1 0.000009291 0.000022436 0.000020190 36 1 0.000001328 0.000005577 0.000003935 37 1 0.000007968 -0.000007525 0.000006509 38 1 0.000003511 0.000002271 -0.000007646 39 1 -0.000006415 0.000002133 -0.000000101 40 1 0.000006645 -0.000005241 0.000004196 41 1 0.000002137 0.000005561 0.000001347 42 1 -0.000003319 -0.000001167 -0.000000499 43 1 -0.000000996 0.000001499 0.000001343 44 1 -0.000060189 -0.000091367 0.000038845 45 1 0.000094524 0.000051233 0.000012812 46 1 -0.000005801 -0.000004656 0.000006890 47 1 -0.000004793 0.000004332 -0.000004937 48 1 0.000008104 0.000000599 0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065802 RMS 0.001804431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510630 RMS 0.000962707 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316017 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56947 0.00000 0.00000 0.00000 0.00000 2.56947 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66520 0.00000 0.00000 0.00000 0.00000 2.66520 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54926 0.00000 0.00000 0.00000 0.00000 2.54927 R9 2.73370 -0.00000 0.00000 -0.00001 -0.00001 2.73369 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50110 -0.00000 0.00000 -0.00001 -0.00001 2.50109 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92995 0.00000 0.00000 0.00001 0.00001 2.92996 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88794 -0.00000 0.00000 -0.00000 -0.00000 2.88794 R24 2.83489 0.00000 0.00000 0.00000 0.00000 2.83489 R25 2.06759 0.00000 0.00000 0.00000 0.00000 2.06760 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04178 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63721 -0.00000 0.00000 -0.00000 -0.00000 2.63721 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85574 0.00000 0.00000 0.00001 0.00001 1.85575 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12172 0.00000 0.00000 0.00001 0.00001 2.12173 A5 2.24221 -0.00001 0.00000 -0.00003 -0.00003 2.24218 A6 1.77569 -0.00000 0.00000 -0.00000 -0.00000 1.77568 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02241 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13690 -0.00000 0.00000 -0.00001 -0.00001 2.13690 A14 2.21362 0.00000 0.00000 0.00001 0.00001 2.21362 A15 1.96405 0.00000 0.00000 0.00001 0.00001 1.96406 A16 1.88157 -0.00001 0.00000 -0.00002 -0.00002 1.88154 A17 1.88140 0.00001 0.00000 0.00003 0.00003 1.88143 A18 1.93298 0.00000 0.00000 0.00001 0.00001 1.93299 A19 1.90960 -0.00001 0.00000 -0.00002 -0.00002 1.90958 A20 1.89218 -0.00000 0.00000 -0.00000 -0.00000 1.89218 A21 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A22 1.92668 0.00000 0.00000 0.00001 0.00001 1.92668 A23 1.86512 -0.00000 0.00000 -0.00000 -0.00000 1.86512 A24 1.90594 -0.00000 0.00000 -0.00001 -0.00001 1.90592 A25 1.92073 0.00001 0.00000 0.00003 0.00003 1.92076 A26 1.93027 -0.00001 0.00000 -0.00002 -0.00002 1.93025 A27 1.93882 0.00000 0.00000 0.00001 0.00001 1.93883 A28 1.92619 0.00001 0.00000 0.00002 0.00002 1.92621 A29 1.88134 -0.00000 0.00000 -0.00001 -0.00001 1.88133 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90410 0.00000 0.00000 0.00001 0.00001 1.90411 A32 1.88864 -0.00000 0.00000 -0.00001 -0.00001 1.88863 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88837 0.00000 0.00000 0.00000 0.00000 1.88838 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14102 -0.00001 0.00000 -0.00003 -0.00003 2.14099 A41 2.15475 0.00000 0.00000 0.00002 0.00002 2.15476 A42 1.93213 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10151 0.00000 0.00000 0.00001 0.00001 2.10152 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08852 -0.00000 0.00000 -0.00001 -0.00001 2.08852 A47 2.20328 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09687 -0.00002 0.00000 -0.00006 -0.00006 2.09681 A50 2.07068 0.00004 0.00000 0.00013 0.00013 2.07081 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09712 0.00001 0.00000 0.00002 0.00002 2.09714 A53 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07475 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09755 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10002 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08068 0.00001 0.00000 0.00002 0.00002 2.08070 A65 2.09180 -0.00001 0.00000 -0.00004 -0.00004 2.09177 A66 2.10472 0.00000 0.00000 0.00001 0.00001 2.10473 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13639 A68 2.04163 0.00000 0.00000 0.00000 0.00000 2.04164 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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0.00000 0.00000 0.00001 0.00001 -3.14155 D30 1.13412 0.00010 0.00000 0.00032 0.00032 1.13444 D31 -3.03526 0.00010 0.00000 0.00032 0.00032 -3.03494 D32 -0.91334 0.00009 0.00000 0.00030 0.00030 -0.91304 D33 -3.04166 0.00009 0.00000 0.00030 0.00030 -3.04136 D34 -0.92785 0.00009 0.00000 0.00030 0.00030 -0.92755 D35 1.19407 0.00009 0.00000 0.00029 0.00029 1.19435 D36 -0.95685 0.00009 0.00000 0.00029 0.00029 -0.95656 D37 1.15696 0.00009 0.00000 0.00029 0.00029 1.15725 D38 -3.00431 0.00009 0.00000 0.00027 0.00027 -3.00403 D39 -1.00643 0.00000 0.00000 0.00000 0.00000 -1.00643 D40 1.13237 0.00000 0.00000 0.00001 0.00001 1.13238 D41 -3.09162 -0.00000 0.00000 -0.00000 -0.00000 -3.09163 D42 -3.11305 0.00000 0.00000 0.00000 0.00000 -3.11304 D43 -0.97424 0.00000 0.00000 0.00001 0.00001 -0.97423 D44 1.08494 0.00000 0.00000 0.00000 0.00000 1.08495 D45 1.05401 -0.00000 0.00000 -0.00001 -0.00001 1.05400 D46 -3.09038 -0.00000 0.00000 -0.00000 -0.00000 -3.09038 D47 -1.03119 -0.00000 0.00000 -0.00001 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0.00009 0.00009 1.27263 D67 0.21493 0.00003 0.00000 0.00011 0.00011 0.21503 D68 -2.92995 0.00003 0.00000 0.00008 0.00008 -2.92987 D69 -0.00834 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 -3.14099 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D71 3.11531 0.00000 0.00000 0.00001 0.00001 3.11532 D72 -0.01733 0.00000 0.00000 0.00001 0.00001 -0.01732 D73 3.00809 0.00000 0.00000 0.00002 0.00002 3.00810 D74 -0.13430 0.00001 0.00000 0.00002 0.00002 -0.13428 D75 -0.14291 0.00001 0.00000 0.00002 0.00002 -0.14289 D76 2.99789 0.00001 0.00000 0.00002 0.00002 2.99791 D77 3.13649 0.00000 0.00000 0.00001 0.00001 3.13650 D78 -0.01597 0.00000 0.00000 0.00001 0.00001 -0.01597 D79 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D80 3.12640 0.00000 0.00000 0.00001 0.00001 3.12641 D81 -3.13792 -0.00000 0.00000 -0.00001 -0.00001 -3.13793 D82 -0.00266 -0.00000 0.00000 -0.00001 -0.00001 -0.00266 D83 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00289 D84 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D85 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D88 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D89 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D94 0.00223 0.00000 0.00000 0.00000 0.00000 0.00224 D95 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D97 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11620 -0.00000 0.00000 -0.00001 -0.00001 -3.11621 D102 0.02292 -0.00001 0.00000 -0.00002 -0.00002 0.02291 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13375 D105 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D106 3.11617 0.00000 0.00000 0.00001 0.00001 3.11618 D107 -3.11139 0.00000 0.00000 0.00001 0.00001 -3.11139 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00260 0.00000 0.00000 0.00001 0.00001 0.00261 D112 -3.13791 0.00000 0.00000 0.00001 0.00001 -3.13790 D113 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D118 3.13418 -0.00000 0.00000 -0.00001 -0.00001 3.13417 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D120 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D121 3.11555 -0.00000 0.00000 -0.00000 -0.00000 3.11555 D122 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D123 -0.02104 -0.00000 0.00000 -0.00000 -0.00000 -0.02104 D124 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031828 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.050761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898208 8.115655 6.743009 2 9 0 -1.887520 10.877702 2.936916 3 9 0 2.409918 9.409299 -0.036212 4 8 0 1.158842 8.358912 4.468918 5 7 0 1.096685 11.265715 4.973488 6 7 0 2.329752 11.020308 5.488818 7 7 0 2.360798 12.875797 4.170448 8 7 0 -0.470101 7.313545 6.521712 9 7 0 3.577898 4.000988 12.051908 10 6 0 3.039839 12.016432 4.975736 11 6 0 1.140458 12.363889 4.191225 12 6 0 -0.008063 10.356592 5.187261 13 6 0 0.018996 9.149564 4.214475 14 6 0 -1.282982 8.305733 4.405817 15 6 0 -1.282442 7.079497 3.493769 16 6 0 -1.426891 7.885605 5.838737 17 6 0 -2.152356 7.393817 8.104684 18 6 0 -0.858062 7.030245 7.814352 19 6 0 2.831627 4.511066 11.341164 20 6 0 0.085716 6.386841 8.729270 21 6 0 -0.215411 6.227073 10.091719 22 6 0 0.677960 5.612771 10.950808 23 6 0 1.907942 5.142121 10.461672 24 6 0 2.222021 5.299032 9.102739 25 6 0 1.318608 5.914185 8.252544 26 6 0 0.133019 9.638772 2.780155 27 6 0 1.232330 9.287228 1.994910 28 6 0 1.336843 9.766191 0.697959 29 6 0 0.382855 10.596793 0.129954 30 6 0 -0.715176 10.958678 0.903065 31 6 0 -0.817334 10.479282 2.198837 32 1 0 4.091480 12.127743 5.202264 33 1 0 0.266820 12.749090 3.682421 34 1 0 0.997886 7.912050 5.319830 35 1 0 -2.134846 8.942506 4.148999 36 1 0 -2.702864 7.264559 9.025355 37 1 0 -1.155546 6.596030 10.489268 38 1 0 0.435598 5.496750 12.001649 39 1 0 3.171164 4.935697 8.723373 40 1 0 1.559251 6.029886 7.201398 41 1 0 2.000338 8.643142 2.403826 42 1 0 0.500012 10.951290 -0.887426 43 1 0 -1.489525 11.610776 0.515676 44 1 0 -0.934157 10.924047 5.074109 45 1 0 0.051470 9.994893 6.216384 46 1 0 -0.409555 6.454925 3.698025 47 1 0 -2.181865 6.480343 3.651706 48 1 0 -1.252582 7.379955 2.443241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810066 0.000000 3 F 8.706753 5.428045 0.000000 4 O 4.657287 4.239300 4.792149 0.000000 5 N 5.386395 3.633684 5.501632 2.950925 0.000000 6 N 6.110775 4.931321 5.755670 3.081275 1.358766 7 N 7.545473 4.854090 5.451147 4.683592 2.198913 8 N 2.566721 5.250053 7.462778 2.821385 4.524540 9 N 9.330318 12.658715 13.294233 9.074418 10.442064 10 C 7.321183 5.452739 5.684503 4.143968 2.083130 11 C 6.392958 3.598707 5.311530 4.014636 1.349014 12 C 3.974303 2.977913 5.833409 2.422480 1.446607 13 C 3.996565 2.872877 4.883882 1.410363 2.493112 14 C 2.847376 3.022939 5.881070 2.443218 3.840125 15 C 3.773843 3.886203 5.614469 2.923643 5.037285 16 C 1.742241 4.193494 7.180374 2.964193 4.306070 17 C 1.712164 6.238062 9.547287 5.011411 5.945776 18 C 2.547172 6.296991 8.830116 4.126159 5.461753 19 C 8.183343 11.551441 12.394160 8.051825 9.443654 20 C 3.979677 7.590314 9.558810 4.815731 6.239501 21 C 4.688070 8.695718 10.935900 6.168404 7.301082 22 C 6.062918 9.925908 11.752783 7.056021 8.237685 23 C 6.765311 10.194331 11.343119 6.842660 8.262972 24 C 6.302256 9.275088 10.022476 5.653805 7.342915 25 C 4.990662 7.948060 9.061470 4.507553 6.280154 26 C 5.216554 2.375311 3.628890 2.354204 2.895912 27 C 6.401435 3.626355 2.350972 2.643461 3.578371 28 C 7.563238 4.079817 1.348283 4.028927 4.537224 29 C 7.788062 3.621126 2.355151 4.943367 4.941339 30 C 6.852252 2.348936 3.612344 4.794376 4.466034 31 C 5.528677 1.359706 4.068840 3.681645 3.461306 32 H 8.205271 6.514817 6.136710 4.831381 3.124776 33 H 6.391660 2.949415 5.438318 4.548401 2.134463 34 H 4.152883 4.774824 5.737837 0.974497 3.372949 35 H 2.827595 2.296802 6.195867 3.360255 4.064465 36 H 2.443691 7.126617 10.623203 6.072191 6.845688 37 H 4.402339 8.712435 11.463539 6.686461 7.569830 38 H 6.754718 10.794485 12.810779 8.090555 9.116635 39 H 7.132409 9.714978 9.865239 5.819642 7.644229 40 H 4.942620 7.318973 8.032874 3.612636 5.708893 41 H 6.565250 4.515848 2.590084 2.248001 3.781222 42 H 8.821126 4.509027 2.598084 5.987061 5.899593 43 H 7.278732 2.560899 4.511844 5.763384 5.165234 44 H 3.811796 2.340649 6.292271 3.365535 2.061839 45 H 3.536872 3.910747 6.708215 2.637489 2.062099 46 H 4.268882 4.724894 5.533739 2.584436 5.199929 47 H 3.569811 4.464788 6.577536 3.918823 5.949435 48 H 4.662333 3.589025 4.866192 3.297983 5.198109 6 7 8 9 10 6 N 0.000000 7 N 2.276380 0.000000 8 N 4.758796 6.669414 0.000000 9 N 9.690349 11.931512 7.611990 0.000000 10 C 1.326552 1.359447 6.068515 10.705562 0.000000 11 C 2.214358 1.323522 5.790600 11.733268 2.084187 12 C 2.448844 3.604415 3.354754 10.018792 3.476999 13 C 3.234691 4.401225 2.988900 10.029904 4.233668 14 C 4.646898 5.849616 2.474313 10.031036 5.725459 15 C 5.705976 6.879548 3.143742 10.312219 6.726937 16 C 4.905220 6.483193 1.307346 8.873650 6.144932 17 C 6.331152 8.117812 2.311325 7.741297 7.623502 18 C 5.611672 7.603260 1.379018 6.841858 6.936385 19 C 8.767671 11.027673 6.479384 1.149894 9.843401 20 C 6.083194 8.250177 2.457850 5.378434 7.382964 21 C 7.116154 9.268432 3.740353 4.815287 8.383711 22 C 7.861501 10.077538 4.881349 3.495698 9.071209 23 C 7.711049 9.979696 5.088561 2.572895 8.867516 24 C 6.767941 9.041799 4.238807 3.495843 7.926187 25 C 5.893478 8.137181 2.855428 4.816626 7.137053 26 C 3.751152 4.168242 4.446311 11.384955 4.350109 27 C 4.051580 4.345599 5.223565 11.601259 4.427299 28 C 5.050843 4.772453 6.572414 12.929504 5.124760 29 C 5.717272 5.042985 7.236147 13.994496 5.705834 30 C 5.504954 4.879831 6.701959 13.825218 5.639649 31 C 4.584849 4.441965 5.369331 12.584489 4.995177 32 H 2.100526 2.149300 6.762061 10.640749 1.081504 33 H 3.241520 2.153827 6.176551 12.551527 3.146282 34 H 3.385808 5.274220 1.989400 8.202057 4.597166 35 H 5.103432 5.973445 3.324855 10.932064 6.075351 36 H 7.206939 8.983139 3.354975 7.697979 8.482827 37 H 7.531668 9.577454 4.089763 5.619749 8.796649 38 H 8.747255 10.930893 5.843863 3.480500 9.932360 39 H 6.942104 9.188635 4.874452 3.481129 8.012418 40 H 5.332065 7.529650 2.495601 5.631945 6.556253 41 H 3.908530 4.600679 4.982759 10.822374 4.367421 42 H 6.633943 5.722616 8.310814 15.006880 6.477802 43 H 6.298228 5.457346 7.455058 14.719793 6.369603 44 H 3.291559 3.934801 3.917478 10.815594 4.122576 45 H 2.602191 4.221192 2.748616 9.078322 3.815256 46 H 5.617247 7.008968 2.951966 9.576479 6.667925 47 H 6.658900 7.861724 3.444023 10.482626 7.724476 48 H 5.946498 6.800297 4.153386 11.272863 6.807007 11 12 13 14 15 11 C 0.000000 12 C 2.518021 0.000000 13 C 3.404424 1.550471 0.000000 14 C 4.731569 2.538128 1.563269 0.000000 15 C 5.855057 3.902731 2.549184 1.528230 0.000000 16 C 5.418543 2.922887 2.515236 1.500159 2.483858 17 C 7.131578 4.678396 4.788648 3.907559 4.702775 18 C 6.750474 4.323042 4.268473 3.664088 4.341655 19 C 10.754001 8.950114 8.956353 8.912269 9.225184 20 C 7.578354 5.321048 5.293436 4.924198 5.455465 21 C 8.620599 6.414798 6.567945 6.147358 6.737813 22 C 9.564699 7.496195 7.636840 7.343994 7.848687 23 C 9.594867 7.660365 7.658668 7.540810 7.904660 24 C 8.672080 6.773711 6.601139 6.586833 6.849223 25 C 7.623958 5.557967 5.335042 5.223512 5.547013 26 C 3.229910 2.515816 1.519737 2.534725 3.010426 27 C 3.781281 3.587926 2.533298 3.619751 3.666706 28 C 4.357696 4.723471 3.805633 4.769134 4.679267 29 C 4.493385 5.078077 4.348583 5.129032 5.143912 30 C 4.028646 4.383703 3.844130 4.430552 4.699105 31 C 3.369615 3.098492 2.555464 3.132396 3.667658 32 H 3.128338 4.465809 5.141050 6.642810 7.568539 33 H 1.081898 2.839745 3.647065 4.761156 5.880484 34 H 4.594883 2.646751 1.926520 2.488526 3.037686 35 H 4.736588 2.756961 2.164762 1.094124 2.150982 36 H 8.008939 5.617258 5.840063 4.943707 5.714044 37 H 8.843369 6.600744 6.875544 6.320419 7.013334 38 H 10.423874 8.381574 8.611427 8.278923 8.822742 39 H 8.935446 7.210942 6.929863 7.059593 7.195780 40 H 7.025392 5.023306 4.585465 4.590538 4.787841 41 H 4.216414 3.836286 2.731416 3.860312 3.795999 42 H 5.310207 6.124837 5.432033 6.180329 6.112511 43 H 4.581883 5.058796 4.691941 5.108734 5.426270 44 H 2.675193 1.091998 2.190036 2.724676 4.171252 45 H 3.301410 1.092458 2.173310 2.812859 4.206125 46 H 6.128755 4.195476 2.776951 2.165487 1.092585 47 H 6.778276 4.701983 3.505030 2.169959 1.092195 48 H 5.798421 4.235427 2.808149 2.170183 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226716 1.375381 0.000000 19 C 7.732994 6.604933 5.691966 0.000000 20 C 3.590189 2.532405 1.463476 4.228540 0.000000 21 C 4.722951 3.010208 2.498897 3.713521 1.404447 22 C 5.977411 4.391268 3.769078 2.450391 2.425936 23 C 6.326084 5.206875 4.268969 1.423001 2.805539 24 C 5.537023 4.951708 3.760844 2.450114 2.426233 25 C 4.153399 3.776078 2.485054 3.714505 1.403815 26 C 3.855106 6.213966 5.755849 10.337637 6.780064 27 C 4.879653 7.236742 6.582523 10.617059 7.421494 28 C 6.132083 8.524216 7.933856 11.963634 8.802687 29 C 6.573882 8.960060 8.562132 12.989372 9.579156 30 C 5.857574 8.163152 7.951031 12.771274 9.099045 31 C 4.510831 6.795691 6.590260 11.511589 7.759519 32 H 6.989510 8.355811 7.570036 9.863422 7.838615 33 H 5.583175 7.354439 7.144466 11.536881 8.122912 34 H 2.479820 4.236508 3.231835 7.154422 3.844814 35 H 2.115054 4.248081 4.326862 9.799529 5.695718 36 H 3.488315 1.080464 2.219172 6.601158 2.938407 37 H 4.833639 2.704872 2.726209 4.579340 2.163812 38 H 6.867094 5.048039 4.643126 2.673718 3.409273 39 H 6.177799 5.896185 4.631211 2.673654 3.409669 40 H 3.770621 4.056139 2.686975 4.589490 2.152467 41 H 4.911047 7.162784 6.328166 9.881352 6.983403 42 H 7.638891 10.027398 9.640534 14.016110 10.653013 43 H 6.497369 8.707189 8.640063 13.648056 9.860731 44 H 3.171683 4.809462 4.761976 9.725402 5.914946 45 H 2.603318 3.897194 3.488536 8.004062 4.397023 46 H 2.768478 4.830893 4.180467 8.526513 5.056022 47 H 2.707000 4.545802 4.402552 9.388339 5.561683 48 H 3.437362 5.732515 5.396923 10.202172 6.503190 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789340 2.428563 1.403555 0.000000 25 C 2.415302 2.789608 2.413223 1.384702 0.000000 26 C 8.075894 9.124978 9.076118 7.948103 6.724969 27 C 8.776036 9.696239 9.451159 8.210141 7.109348 28 C 10.157637 11.081784 10.818423 9.559256 8.479979 29 C 10.894454 11.917149 11.782348 10.581099 9.422256 30 C 10.347426 11.466329 11.492609 10.387174 9.143196 31 C 8.985610 10.125010 10.207197 9.150767 7.877165 32 H 8.790563 9.335027 9.012665 8.083309 7.456630 33 H 9.156875 10.194387 10.320732 9.418388 8.289042 34 H 5.204052 6.090726 5.910943 4.757811 3.563023 35 H 6.809826 8.078590 8.404576 7.536361 6.159233 36 H 2.898436 4.226789 5.275157 5.303185 4.311959 37 H 1.085369 2.131094 3.391102 3.874613 3.404304 38 H 2.145930 1.084650 2.159881 3.410876 3.874242 39 H 3.874134 3.411152 2.158709 1.084806 2.147343 40 H 3.397391 3.874111 3.396925 2.142080 1.084529 41 H 8.357670 9.164210 8.786044 7.490504 6.489951 42 H 11.973792 12.987503 12.826953 11.606753 10.468122 43 H 11.059305 12.229719 12.341358 11.285005 10.009789 44 H 6.910469 8.083574 8.398455 7.604743 6.346347 45 H 5.411646 6.481531 6.709572 5.923972 4.733261 46 H 6.400698 7.382058 7.269193 6.121455 4.901284 47 H 6.738312 7.887215 8.055618 7.106578 5.808747 48 H 7.804106 8.901046 8.904608 7.794358 6.519777 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408520 1.386511 0.000000 29 C 2.829096 2.432001 1.386586 0.000000 30 C 2.446437 2.789024 2.382200 1.390804 0.000000 31 C 1.395550 2.379853 2.720590 2.394689 1.385381 32 H 5.266023 5.150765 5.783919 6.467304 6.553912 33 H 3.241307 3.970440 4.353120 4.155222 3.448870 34 H 3.190535 3.605714 4.991436 5.875451 5.632437 35 H 2.738930 4.012083 4.963946 5.022769 4.076334 36 H 7.258212 8.306870 9.587645 9.987672 9.141609 37 H 8.387437 9.224891 10.589224 11.211073 10.541438 38 H 10.113548 10.730206 12.116674 12.920927 12.423184 39 H 8.165236 8.244217 9.544930 10.661591 10.608354 40 H 5.882651 6.150176 7.503610 8.499757 8.314747 41 H 2.149367 1.082541 2.147428 3.406390 3.871435 42 H 3.912612 3.407823 2.148997 1.083724 2.163931 43 H 3.413109 3.872403 3.379952 2.163967 1.083936 44 H 2.837785 4.105400 5.064461 5.127015 4.176931 45 H 3.455596 4.440277 5.670759 6.125090 5.454172 46 H 3.357640 3.690301 4.797373 5.523957 5.309331 47 H 4.011728 4.720201 5.648250 5.993804 5.455428 48 H 2.671265 3.164408 3.930046 4.286490 3.932965 31 32 33 34 35 31 C 0.000000 32 H 5.986188 0.000000 33 H 2.920349 4.162213 0.000000 34 H 4.430159 5.230317 5.158733 0.000000 35 H 2.810810 7.072640 4.525017 3.499528 0.000000 36 H 7.777597 9.188563 8.212554 5.276903 5.188160 37 H 9.161074 9.278121 9.285280 5.752587 6.831104 38 H 11.067547 10.176796 11.037865 7.127169 8.952348 39 H 9.445053 8.060442 9.741434 5.016565 8.070512 40 H 7.104288 6.898738 7.694237 2.719921 5.607749 41 H 3.369378 4.934224 4.636669 3.168989 4.498333 42 H 3.388688 7.167077 4.916296 6.929278 6.028538 43 H 2.136621 7.306092 3.795890 6.553448 4.553805 44 H 2.911813 5.169365 2.590352 3.586823 2.494792 45 H 4.138858 4.679655 3.748726 2.457183 3.187723 46 H 4.313849 7.396141 6.330422 2.595063 3.060730 47 H 4.468141 8.582086 6.730096 3.865648 2.512321 48 H 3.139268 7.662421 5.715922 3.690866 2.475796 36 37 38 39 40 36 H 0.000000 37 H 2.232524 0.000000 38 H 4.672624 2.455087 0.000000 39 H 6.326057 4.959386 4.306413 0.000000 40 H 4.797589 4.301247 4.958753 2.472230 0.000000 41 H 8.238037 8.917659 10.220880 7.419748 5.480909 42 H 11.050504 12.293833 13.995871 11.648600 9.527396 43 H 9.632052 11.168337 13.153516 11.560493 9.227147 44 H 5.668556 6.935755 8.906323 8.125955 5.890268 45 H 4.788674 5.591662 7.338265 6.450810 4.354875 46 H 5.856213 6.833549 8.401342 6.354819 4.041099 47 H 5.455505 6.915126 8.805686 7.534099 5.176791 48 H 6.740984 8.084708 9.887344 8.061264 5.689389 41 42 43 44 45 41 H 0.000000 42 H 4.290788 0.000000 43 H 4.954907 2.522276 0.000000 44 H 4.576483 6.131678 4.643203 0.000000 45 H 4.490091 7.181922 6.122403 1.771887 0.000000 46 H 3.502974 6.486214 6.154387 4.705514 4.368758 47 H 4.870906 6.912710 6.052715 4.829752 4.890543 48 H 3.489798 5.188388 4.655265 4.425319 4.772322 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399258 0.0703354 0.0646999 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3409037731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000485 0.000193 -0.000272 Rot= 1.000000 0.000003 0.000017 0.000015 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2242 203. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902725 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011856 -0.000006457 -0.000066889 2 9 0.000000117 0.000005132 0.000002338 3 9 -0.000000928 -0.000001768 -0.000003054 4 8 -0.000047669 -0.000050701 0.000064796 5 7 -0.000136033 0.000209856 0.000173132 6 7 0.000034073 -0.000066783 -0.000117903 7 7 0.000007057 -0.000010334 -0.000016349 8 7 0.000001541 0.000034984 0.000028784 9 7 0.030592746 -0.020908212 0.029112627 10 6 0.000005993 -0.000014015 -0.000024002 11 6 0.000002518 -0.000012949 -0.000020187 12 6 0.000014306 -0.000065777 -0.000100552 13 6 0.000022124 -0.000019474 0.000001353 14 6 -0.000029338 0.000005880 -0.000083171 15 6 -0.000024924 0.000009698 -0.000005741 16 6 -0.000042681 0.000039425 -0.000011965 17 6 0.000050687 -0.000025400 0.000000166 18 6 -0.000075552 0.000025578 -0.000009269 19 6 -0.029756202 0.020342640 -0.028323526 20 6 0.000133620 -0.000081823 0.000115321 21 6 -0.000089438 0.000095159 -0.000228975 22 6 0.000597574 -0.000235698 -0.000199244 23 6 -0.001013881 0.000696925 -0.000983825 24 6 -0.000121660 -0.000089930 0.000662114 25 6 -0.000218490 0.000120775 -0.000069773 26 6 0.000106147 0.000002818 0.000012674 27 6 -0.000027472 -0.000041265 -0.000018331 28 6 -0.000004846 0.000000439 0.000000295 29 6 -0.000000555 0.000000035 -0.000000504 30 6 -0.000004440 -0.000000977 0.000000358 31 6 0.000018737 0.000025934 0.000008935 32 1 -0.000000793 0.000003083 0.000001758 33 1 -0.000007866 0.000015660 0.000025284 34 1 -0.000004740 0.000004299 0.000016803 35 1 0.000009512 0.000022460 0.000017062 36 1 0.000008214 0.000002569 0.000000025 37 1 -0.000020373 0.000012250 -0.000018103 38 1 0.000001383 -0.000004479 0.000024016 39 1 0.000023113 -0.000009460 -0.000005375 40 1 -0.000018425 0.000010420 -0.000014994 41 1 0.000002047 0.000005298 0.000002497 42 1 -0.000003212 -0.000001111 -0.000000715 43 1 -0.000001105 0.000001677 0.000001052 44 1 -0.000060410 -0.000091988 0.000038734 45 1 0.000093379 0.000048922 0.000011699 46 1 -0.000005113 -0.000005315 0.000006983 47 1 -0.000005673 0.000004722 -0.000003420 48 1 0.000008790 -0.000002720 -0.000002939 ------------------------------------------------------------------- Cartesian Forces: Max 0.030592746 RMS 0.005480948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122373 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314908 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56947 0.00000 0.00000 0.00000 0.00000 2.56947 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66520 -0.00000 0.00000 -0.00000 -0.00000 2.66520 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54927 0.00000 0.00000 0.00000 0.00000 2.54927 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50110 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92996 0.00000 0.00000 0.00000 0.00000 2.92996 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88794 0.00000 0.00000 0.00000 0.00000 2.88794 R24 2.83489 0.00000 0.00000 0.00000 0.00000 2.83489 R25 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63721 0.00000 0.00000 0.00000 0.00000 2.63721 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85575 -0.00001 0.00000 -0.00001 -0.00001 1.85573 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12173 0.00001 0.00000 0.00001 0.00001 2.12174 A5 2.24218 -0.00001 0.00000 -0.00001 -0.00001 2.24217 A6 1.77568 0.00000 0.00000 0.00000 0.00000 1.77568 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13689 A14 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A15 1.96406 0.00001 0.00000 0.00001 0.00001 1.96406 A16 1.88154 -0.00001 0.00000 -0.00001 -0.00001 1.88154 A17 1.88143 0.00001 0.00000 0.00001 0.00001 1.88144 A18 1.93299 0.00000 0.00000 0.00000 0.00000 1.93300 A19 1.90958 -0.00001 0.00000 -0.00001 -0.00001 1.90957 A20 1.89218 -0.00000 0.00000 -0.00000 -0.00000 1.89218 A21 1.91488 0.00000 0.00000 0.00000 0.00000 1.91489 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92668 A23 1.86512 -0.00000 0.00000 -0.00000 -0.00000 1.86512 A24 1.90592 -0.00001 0.00000 -0.00001 -0.00001 1.90591 A25 1.92076 0.00001 0.00000 0.00001 0.00001 1.92076 A26 1.93025 0.00001 0.00000 0.00001 0.00001 1.93026 A27 1.93883 0.00000 0.00000 0.00001 0.00001 1.93883 A28 1.92621 -0.00001 0.00000 -0.00002 -0.00002 1.92619 A29 1.88133 0.00000 0.00000 0.00000 0.00000 1.88133 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90411 -0.00000 0.00000 -0.00000 -0.00000 1.90411 A32 1.88863 0.00000 0.00000 0.00000 0.00000 1.88863 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88837 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14099 0.00002 0.00000 0.00002 0.00002 2.14102 A41 2.15476 -0.00001 0.00000 -0.00001 -0.00001 2.15475 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93213 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20324 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09681 0.00006 0.00000 0.00006 0.00006 2.09687 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09177 0.00003 0.00000 0.00004 0.00004 2.09180 A66 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A79 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A80 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A81 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 A82 2.05370 -0.00000 0.00000 -0.00000 -0.00000 2.05370 A83 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14154 A85 3.14178 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 3.13844 -0.00001 0.00000 -0.00001 -0.00001 3.13843 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D5 1.24568 -0.00001 0.00000 -0.00001 -0.00001 1.24566 D6 -0.85557 -0.00000 0.00000 -0.00000 -0.00000 -0.85557 D7 -2.95554 -0.00000 0.00000 -0.00000 -0.00000 -2.95555 D8 0.00781 0.00001 0.00000 0.00001 0.00001 0.00781 D9 3.05874 -0.00006 0.00000 -0.00006 -0.00006 3.05868 D10 -0.00966 -0.00001 0.00000 -0.00001 -0.00001 -0.00966 D11 -3.13366 -0.00001 0.00000 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0.00000 0.00281 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D88 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D89 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D95 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11621 -0.00000 0.00000 -0.00000 -0.00000 -3.11622 D102 0.02291 -0.00001 0.00000 -0.00001 -0.00001 0.02290 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00537 D104 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D105 -0.00115 0.00001 0.00000 0.00001 0.00001 -0.00114 D106 3.11618 0.00000 0.00000 0.00000 0.00000 3.11618 D107 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D112 -3.13790 0.00000 0.00000 0.00000 0.00000 -3.13789 D113 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D118 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D120 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D121 3.11555 -0.00000 0.00000 -0.00000 -0.00000 3.11555 D122 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00210 D123 -0.02104 -0.00000 0.00000 -0.00000 -0.00000 -0.02104 D124 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031560 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.504757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898792 8.116139 6.742367 2 9 0 -1.887475 10.878207 2.936335 3 9 0 2.410085 9.409254 -0.036349 4 8 0 1.158452 8.359072 4.468664 5 7 0 1.096410 11.265964 4.973154 6 7 0 2.329491 11.020482 5.488417 7 7 0 2.360565 12.876010 4.170100 8 7 0 -0.470723 7.313899 6.521302 9 7 0 3.594599 3.988999 12.068532 10 6 0 3.039602 12.016590 4.975332 11 6 0 1.140202 12.364156 4.190916 12 6 0 -0.008359 10.356855 5.186886 13 6 0 0.018705 9.149829 4.214099 14 6 0 -1.283361 8.306115 4.405310 15 6 0 -1.282843 7.079875 3.493265 16 6 0 -1.427434 7.886015 5.838223 17 6 0 -2.153058 7.394247 8.104125 18 6 0 -0.858769 7.030606 7.813925 19 6 0 2.831183 4.510865 11.341444 20 6 0 0.084968 6.387127 8.728945 21 6 0 -0.216146 6.227332 10.091291 22 6 0 0.677317 5.612911 10.950419 23 6 0 1.907090 5.142289 10.461482 24 6 0 2.221146 5.299191 9.102822 25 6 0 1.317801 5.914429 8.252408 26 6 0 0.132928 9.639022 2.779788 27 6 0 1.232275 9.287340 1.994655 28 6 0 1.336979 9.766282 0.697711 29 6 0 0.383151 10.596997 0.129605 30 6 0 -0.714915 10.959023 0.902603 31 6 0 -0.817263 10.479646 2.198367 32 1 0 4.091257 12.127847 5.201818 33 1 0 0.266558 12.749409 3.682162 34 1 0 0.997351 7.912232 5.319570 35 1 0 -2.135145 8.942960 4.148405 36 1 0 -2.703646 7.265021 9.024750 37 1 0 -1.156284 6.596310 10.488837 38 1 0 0.434918 5.496873 12.001263 39 1 0 3.170316 4.935806 8.723534 40 1 0 1.558560 6.030104 7.201280 41 1 0 2.000164 8.643165 2.403654 42 1 0 0.500455 10.951474 -0.887766 43 1 0 -1.489143 11.611214 0.515131 44 1 0 -0.934436 10.924333 5.073705 45 1 0 0.051126 9.995142 6.216007 46 1 0 -0.410033 6.455224 3.697610 47 1 0 -2.182337 6.480806 3.651118 48 1 0 -1.252851 7.380322 2.442736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810162 0.000000 3 F 8.706739 5.428047 0.000000 4 O 4.657249 4.239309 4.792141 0.000000 5 N 5.386386 3.633532 5.501658 2.950997 0.000000 6 N 6.110854 4.931142 5.755483 3.081287 1.358766 7 N 7.545447 4.853786 5.451153 4.683689 2.198916 8 N 2.566706 5.250091 7.462731 2.821332 4.524542 9 N 9.357641 12.685083 13.315795 9.098920 10.466115 10 C 7.321233 5.452478 5.684315 4.144017 2.083132 11 C 6.392888 3.598451 5.311669 4.014745 1.349014 12 C 3.974284 2.977896 5.833438 2.422483 1.446608 13 C 3.996554 2.872889 4.883882 1.410362 2.493119 14 C 2.847375 3.022995 5.881053 2.443208 3.840113 15 C 3.773831 3.886267 5.614436 2.923640 5.037287 16 C 1.742219 4.193543 7.180349 2.964166 4.306064 17 C 1.712201 6.238154 9.547243 5.011344 5.945773 18 C 2.547216 6.297075 8.830072 4.126108 5.461773 19 C 8.184260 11.552256 12.394584 8.052442 9.444359 20 C 3.979799 7.590432 9.558755 4.815696 6.239554 21 C 4.688227 8.695825 10.935758 6.168287 7.301092 22 C 6.063201 9.926079 11.752607 7.055922 8.237739 23 C 6.765508 10.194474 11.343035 6.842661 8.263071 24 C 6.302437 9.275330 10.022612 5.653991 7.343131 25 C 4.990732 7.948176 9.061477 4.507592 6.280242 26 C 5.216563 2.375314 3.628893 2.354203 2.895875 27 C 6.401421 3.626356 2.350974 2.643454 3.578389 28 C 7.563240 4.079818 1.348285 4.028921 4.537217 29 C 7.788095 3.621127 2.355151 4.943363 4.941278 30 C 6.852310 2.348935 3.612345 4.794376 4.465926 31 C 5.528731 1.359706 4.068842 3.681648 3.461197 32 H 8.205356 6.514541 6.136406 4.831410 3.124778 33 H 6.391517 2.949155 5.438628 4.548529 2.134461 34 H 4.152813 4.774833 5.737835 0.974505 3.373031 35 H 2.827619 2.296874 6.195863 3.360249 4.064420 36 H 2.443717 7.126713 10.623158 6.072122 6.845685 37 H 4.402528 8.712609 11.463471 6.686390 7.569878 38 H 6.755010 10.794683 12.810625 8.090472 9.116705 39 H 7.132574 9.715197 9.865355 5.819817 7.644432 40 H 4.942685 7.319085 8.032871 3.612668 5.708972 41 H 6.565208 4.515850 2.590085 2.247989 3.781293 42 H 8.821164 4.509027 2.598084 5.987057 5.899530 43 H 7.278813 2.560898 4.511845 5.763385 5.165099 44 H 3.811703 2.340676 6.292372 3.365533 2.061833 45 H 3.536908 3.910783 6.708197 2.637442 2.062109 46 H 4.268853 4.724950 5.533698 2.584435 5.199962 47 H 3.569796 4.464861 6.577504 3.918818 5.949429 48 H 4.662336 3.589093 4.866161 3.297987 5.198102 6 7 8 9 10 6 N 0.000000 7 N 2.276380 0.000000 8 N 4.758866 6.669439 0.000000 9 N 9.712887 11.953536 7.638951 0.000000 10 C 1.326553 1.359446 6.068583 10.726776 0.000000 11 C 2.214357 1.323523 5.790585 11.756877 2.084186 12 C 2.448850 3.604414 3.354702 10.044299 3.477002 13 C 3.234650 4.401212 2.988873 10.055511 4.233629 14 C 4.646892 5.849569 2.474327 10.057682 5.725431 15 C 5.705959 6.879514 3.143774 10.338190 6.726902 16 C 4.905276 6.483180 1.307367 8.900803 6.144969 17 C 6.331253 8.117825 2.311285 7.768385 7.623590 18 C 5.611783 7.603310 1.379025 6.869174 6.936494 19 C 8.768394 11.028386 6.480228 1.176353 9.844121 20 C 6.083329 8.250274 2.457923 5.405680 7.383111 21 C 7.116249 9.268487 3.740355 4.841631 8.383820 22 C 7.861614 10.077632 4.881438 3.521051 9.071337 23 C 7.711223 9.979858 5.088704 2.600072 8.867719 24 C 6.768222 9.042088 4.239039 3.521138 7.926505 25 C 5.893636 8.137333 2.855532 4.842922 7.137239 26 C 3.750998 4.168144 4.446292 11.409938 4.349942 27 C 4.051423 4.345590 5.223523 11.624801 4.427152 28 C 5.050639 4.772381 6.572380 12.952584 5.124534 29 C 5.717031 5.042784 7.236133 14.018453 5.705528 30 C 5.504713 4.879544 6.701965 13.850311 5.639323 31 C 4.584647 4.441721 5.369339 12.610043 4.994911 32 H 2.100527 2.149299 6.762158 10.660172 1.081504 33 H 3.241517 2.153828 6.176493 12.575844 3.146281 34 H 3.385901 5.274346 1.989322 8.227147 4.597286 35 H 5.103401 5.973338 3.324873 10.959020 6.075279 36 H 7.207053 8.983154 3.354935 7.724301 8.482929 37 H 7.531808 9.577541 4.089775 5.644856 8.796796 38 H 8.747390 10.931006 5.843950 3.501684 9.932512 39 H 6.942352 9.188922 4.874661 3.502210 8.012715 40 H 5.332177 7.529787 2.495694 5.657005 6.556397 41 H 3.908434 4.600782 4.982695 10.844969 4.367374 42 H 6.633689 5.722400 8.310801 15.030484 6.477473 43 H 6.297976 5.456992 7.455077 14.745293 6.369243 44 H 3.291572 3.934791 3.917371 10.841523 4.122582 45 H 2.602241 4.221214 2.748562 9.103956 3.815300 46 H 5.617256 7.008991 2.951989 9.601650 6.667934 47 H 6.658898 7.861675 3.444071 10.508804 7.724448 48 H 5.946437 6.800232 4.153413 11.298443 6.806922 11 12 13 14 15 11 C 0.000000 12 C 2.518017 0.000000 13 C 3.404437 1.550471 0.000000 14 C 4.731524 2.538115 1.563263 0.000000 15 C 5.855040 3.902724 2.549184 1.528231 0.000000 16 C 5.418498 2.922852 2.515219 1.500161 2.483868 17 C 7.131533 4.678362 4.788625 3.907572 4.702780 18 C 6.750469 4.323016 4.268468 3.664131 4.341701 19 C 10.754703 8.950820 8.957068 8.913100 9.225993 20 C 7.578397 5.321056 5.293463 4.924293 5.455562 21 C 8.620598 6.414774 6.567917 6.147411 6.737850 22 C 9.564751 7.496231 7.636856 7.344118 7.848781 23 C 9.594972 7.660418 7.658732 7.540954 7.904807 24 C 8.672312 6.773862 6.601346 6.587092 6.849519 25 C 7.624056 5.557992 5.335110 5.223635 5.547167 26 C 3.229898 2.515823 1.519738 2.534726 3.010430 27 C 3.781381 3.587948 2.533296 3.619735 3.666681 28 C 4.357769 4.723495 3.805633 4.769125 4.679249 29 C 4.493354 5.078094 4.348587 5.129040 5.143918 30 C 4.028506 4.383709 3.844136 4.430576 4.699134 31 C 3.369466 3.098491 2.555470 3.132424 3.667692 32 H 3.128337 4.465813 5.140998 6.642784 7.568495 33 H 1.081898 2.839734 3.647104 4.761099 5.880471 34 H 4.594986 2.646741 1.926515 2.488506 3.037679 35 H 4.736485 2.756948 2.164759 1.094125 2.150980 36 H 8.008888 5.617224 5.840040 4.943715 5.714043 37 H 8.843399 6.600766 6.875565 6.320513 7.013407 38 H 10.423940 8.381626 8.611461 8.279060 8.822848 39 H 8.935680 7.211077 6.930054 7.059836 7.196067 40 H 7.025492 5.023325 4.585530 4.590663 4.788003 41 H 4.216588 3.836310 2.731409 3.860280 3.795953 42 H 5.310175 6.124856 5.432037 6.180337 6.112516 43 H 4.581678 5.058797 4.691949 5.108769 5.426313 44 H 2.675169 1.091998 2.190038 2.724623 4.171215 45 H 3.301410 1.092458 2.173302 2.812880 4.206136 46 H 6.128790 4.195475 2.776954 2.165487 1.092586 47 H 6.778234 4.701970 3.505027 2.169957 1.092195 48 H 5.798400 4.235430 2.808156 2.170189 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226769 1.375368 0.000000 19 C 7.733880 6.605814 5.692823 0.000000 20 C 3.590306 2.532480 1.463546 4.229327 0.000000 21 C 4.723032 3.010340 2.498922 3.714209 1.404347 22 C 5.977585 4.391534 3.769220 2.450825 2.425951 23 C 6.326263 5.207039 4.269107 1.423719 2.805608 24 C 5.537274 4.951800 3.760975 2.450517 2.426241 25 C 4.153523 3.776072 2.485071 3.715166 1.403712 26 C 3.855099 6.213961 5.755852 10.338304 6.780088 27 C 4.879629 7.236706 6.582493 10.617612 7.421469 28 C 6.132067 8.524194 7.933835 11.964159 8.802667 29 C 6.573885 8.960075 8.562143 12.989965 9.579174 30 C 5.857594 8.163199 7.951071 12.771959 9.099103 31 C 4.510851 6.795735 6.590303 11.512313 7.759586 32 H 6.989570 8.355946 7.570187 9.864137 7.838804 33 H 5.583083 7.354323 7.144406 11.537569 8.122908 34 H 2.479772 4.236406 3.231757 7.155083 3.844766 35 H 2.115059 4.248124 4.326924 9.800392 5.695835 36 H 3.488310 1.080461 2.219148 6.602028 2.938464 37 H 4.833743 2.705016 2.726221 4.579946 2.163720 38 H 6.867272 5.048300 4.643250 2.673884 3.409265 39 H 6.178030 5.896263 4.631318 2.673769 3.409653 40 H 3.770741 4.056123 2.686972 4.590056 2.152371 41 H 4.911005 7.162711 6.328102 9.881831 6.983337 42 H 7.638895 10.027418 9.640545 14.016680 10.653029 43 H 6.497401 8.707263 8.640123 13.648781 9.860814 44 H 3.171578 4.809365 4.761894 9.726099 5.914913 45 H 2.603320 3.897188 3.488513 8.004756 4.397019 46 H 2.768482 4.830867 4.180487 8.527263 5.056084 47 H 2.707014 4.545823 4.402622 9.389205 5.561814 48 H 3.437374 5.732530 5.396969 10.202947 6.503278 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789069 2.428053 1.403284 0.000000 25 C 2.415035 2.789337 2.413187 1.384830 0.000000 26 C 8.075862 9.124974 9.076160 7.948304 6.725034 27 C 8.775937 9.696139 9.451136 8.210312 7.109381 28 C 10.157544 11.081682 10.818390 9.559422 8.480011 29 C 10.894417 11.917117 11.782356 10.581285 9.422311 30 C 10.347447 11.466379 11.492670 10.387384 9.143276 31 C 8.985642 10.125082 10.207279 9.150986 7.877253 32 H 8.790719 9.335191 9.012917 8.083668 7.456857 33 H 9.156824 10.194405 10.320795 9.418584 8.289102 34 H 5.203920 6.090629 5.910962 4.758010 3.563067 35 H 6.809926 8.078773 8.404743 7.536616 6.159357 36 H 2.898615 4.227125 5.275328 5.303222 4.311920 37 H 1.085379 2.131250 3.391045 3.874350 3.404067 38 H 2.146031 1.084664 2.159618 3.410374 3.873984 39 H 3.873877 3.410650 2.158434 1.084819 2.147435 40 H 3.397152 3.873846 3.396852 2.142222 1.084535 41 H 8.357514 9.164036 8.785977 7.490651 6.489957 42 H 11.973751 12.987462 12.826951 11.606934 10.468173 43 H 11.059364 12.229817 12.341446 11.285225 10.009882 44 H 6.910421 8.083608 8.398478 7.604847 6.346326 45 H 5.411622 6.481568 6.709608 5.924073 4.733245 46 H 6.400678 7.382077 7.269306 6.121751 4.901433 47 H 6.738397 7.887374 8.055812 7.106896 5.808926 48 H 7.804136 8.901122 8.904735 7.794646 6.519922 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408522 1.386511 0.000000 29 C 2.829099 2.432000 1.386585 0.000000 30 C 2.446439 2.789023 2.382200 1.390804 0.000000 31 C 1.395551 2.379852 2.720591 2.394691 1.385382 32 H 5.265818 5.150549 5.783599 6.466908 6.553525 33 H 3.241396 3.970669 4.353366 4.155374 3.448872 34 H 3.190536 3.605713 4.991435 5.875452 5.632440 35 H 2.738936 4.012076 4.963950 5.022789 4.076371 36 H 7.258208 8.306833 9.587624 9.987692 9.141661 37 H 8.387466 9.224856 10.589203 11.211112 10.541535 38 H 10.113565 10.730127 12.116595 12.920922 12.423263 39 H 8.165420 8.244371 9.545075 10.661753 10.608540 40 H 5.882712 6.150202 7.503635 8.499805 8.314822 41 H 2.149367 1.082541 2.147428 3.406389 3.871434 42 H 3.912615 3.407822 2.148997 1.083724 2.163932 43 H 3.413111 3.872402 3.379952 2.163967 1.083936 44 H 2.837842 4.105476 5.064556 5.127116 4.177019 45 H 3.455592 4.440260 5.670748 6.125093 5.454186 46 H 3.357644 3.690273 4.797349 5.523956 5.309352 47 H 4.011732 4.720177 5.648234 5.993814 5.455464 48 H 2.671276 3.164387 3.930030 4.286499 3.933000 31 32 33 34 35 31 C 0.000000 32 H 5.985888 0.000000 33 H 2.920298 4.162213 0.000000 34 H 4.430163 5.230442 5.158822 0.000000 35 H 2.810848 7.072571 4.524889 3.499509 0.000000 36 H 7.777644 9.188721 8.212422 5.276800 5.188199 37 H 9.161174 9.278316 9.285254 5.752488 6.831252 38 H 11.067645 10.176988 11.037893 7.127084 8.952549 39 H 9.445250 8.060773 9.741644 5.016758 8.070750 40 H 7.104371 6.898903 7.694318 2.719962 5.607873 41 H 3.369377 4.934106 4.636940 3.168984 4.498313 42 H 3.388690 7.166641 4.916454 6.929279 6.028560 43 H 2.136622 7.305670 3.795795 6.553453 4.553853 44 H 2.911880 5.169376 2.590306 3.586781 2.494739 45 H 4.138873 4.679708 3.748703 2.457123 3.187765 46 H 4.313877 7.396141 6.330465 2.595064 3.060729 47 H 4.468180 8.582058 6.730040 3.865634 2.512315 48 H 3.139309 7.662312 5.715933 3.690869 2.475801 36 37 38 39 40 36 H 0.000000 37 H 2.232724 0.000000 38 H 4.672961 2.455223 0.000000 39 H 6.326090 4.959137 4.305893 0.000000 40 H 4.797548 4.301046 4.958503 2.472347 0.000000 41 H 8.237962 8.917565 10.220727 7.419882 5.480905 42 H 11.050528 12.293873 13.995858 11.648755 9.527441 43 H 9.632135 11.168476 13.153646 11.560688 9.227235 44 H 5.668458 6.935751 8.906375 8.126050 5.890253 45 H 4.788670 5.591688 7.338318 6.450885 4.354842 46 H 5.856180 6.833561 8.401371 6.355111 4.041261 47 H 5.455519 6.915239 8.805855 7.534410 5.176978 48 H 6.740995 8.084785 9.887436 8.061544 5.689540 41 42 43 44 45 41 H 0.000000 42 H 4.290788 0.000000 43 H 4.954906 2.522277 0.000000 44 H 4.576546 6.131785 4.643286 0.000000 45 H 4.490059 7.181926 6.122426 1.771886 0.000000 46 H 3.502922 6.486210 6.154420 4.705483 4.368754 47 H 4.870860 6.912720 6.052769 4.829694 4.890559 48 H 3.489757 5.188396 4.655313 4.425314 4.772339 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397729 0.0702846 0.0646476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4627430142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1275 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3567 3377. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977352 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010687 -0.000038195 0.000010753 2 9 0.000000850 0.000002959 0.000003830 3 9 -0.000003605 -0.000001067 -0.000000826 4 8 -0.000055227 -0.000057065 0.000075790 5 7 -0.000136466 0.000206951 0.000172378 6 7 0.000036148 -0.000067746 -0.000116806 7 7 0.000002938 -0.000011947 -0.000016256 8 7 0.000013206 0.000028019 0.000004534 9 7 -0.010065573 0.006883189 -0.009584129 10 6 0.000005170 -0.000015994 -0.000022421 11 6 0.000002804 -0.000009618 -0.000021921 12 6 0.000016785 -0.000061696 -0.000100535 13 6 0.000031777 -0.000012556 0.000001730 14 6 -0.000031445 0.000011363 -0.000087254 15 6 -0.000026848 0.000000432 -0.000001508 16 6 0.000025437 0.000004680 0.000011840 17 6 -0.000016764 0.000003693 -0.000000432 18 6 0.000025968 -0.000010969 0.000002801 19 6 0.009798141 -0.006694833 0.009321880 20 6 -0.000041767 0.000028512 -0.000037212 21 6 0.000030794 -0.000033784 0.000074968 22 6 -0.000193106 0.000078971 0.000065859 23 6 0.000336109 -0.000230500 0.000322799 24 6 0.000042633 0.000030556 -0.000218646 25 6 0.000075408 -0.000033983 0.000023957 26 6 0.000102607 0.000001885 0.000008965 27 6 -0.000026449 -0.000042614 -0.000016501 28 6 -0.000001916 -0.000000510 -0.000000822 29 6 -0.000002032 0.000000495 0.000000431 30 6 -0.000003245 -0.000001454 0.000000048 31 6 0.000017946 0.000026519 0.000009115 32 1 -0.000001086 0.000002809 0.000001850 33 1 -0.000008042 0.000015816 0.000025149 34 1 0.000007472 0.000012239 0.000002312 35 1 0.000009347 0.000022033 0.000019055 36 1 0.000001284 0.000005432 0.000003892 37 1 0.000008061 -0.000007349 0.000006547 38 1 0.000003515 0.000002251 -0.000007651 39 1 -0.000006396 0.000002161 -0.000000102 40 1 0.000006673 -0.000005175 0.000004206 41 1 0.000002109 0.000005528 0.000001337 42 1 -0.000003308 -0.000001123 -0.000000481 43 1 -0.000001019 0.000001482 0.000001341 44 1 -0.000060357 -0.000091723 0.000038716 45 1 0.000094719 0.000051613 0.000012896 46 1 -0.000005731 -0.000004567 0.000006762 47 1 -0.000004737 0.000004267 -0.000004824 48 1 0.000007905 0.000000612 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065573 RMS 0.001804423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510635 RMS 0.000962707 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316029 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56947 0.00000 0.00000 0.00000 0.00000 2.56948 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66520 0.00000 0.00000 0.00000 0.00000 2.66520 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54927 0.00000 0.00000 0.00000 0.00000 2.54927 R9 2.73369 -0.00000 0.00000 -0.00001 -0.00001 2.73369 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50110 -0.00000 0.00000 -0.00001 -0.00001 2.50109 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92996 0.00000 0.00000 0.00001 0.00001 2.92998 R19 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88794 -0.00000 0.00000 -0.00000 -0.00000 2.88794 R24 2.83489 -0.00000 0.00000 -0.00000 -0.00000 2.83489 R25 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63721 -0.00000 0.00000 -0.00000 -0.00000 2.63720 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85573 0.00000 0.00000 0.00001 0.00001 1.85574 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12174 0.00000 0.00000 0.00001 0.00001 2.12175 A5 2.24217 -0.00001 0.00000 -0.00003 -0.00003 2.24213 A6 1.77568 -0.00000 0.00000 -0.00000 -0.00000 1.77568 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13689 -0.00000 0.00000 -0.00001 -0.00001 2.13689 A14 2.21362 0.00000 0.00000 0.00001 0.00001 2.21363 A15 1.96406 0.00000 0.00000 0.00001 0.00001 1.96407 A16 1.88154 -0.00001 0.00000 -0.00002 -0.00002 1.88151 A17 1.88144 0.00001 0.00000 0.00003 0.00003 1.88147 A18 1.93300 0.00000 0.00000 0.00001 0.00001 1.93301 A19 1.90957 -0.00001 0.00000 -0.00002 -0.00002 1.90955 A20 1.89218 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A21 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031830 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.014598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898226 8.115534 6.742981 2 9 0 -1.887090 10.878085 2.937195 3 9 0 2.409908 9.408959 -0.036210 4 8 0 1.158935 8.358778 4.468991 5 7 0 1.096619 11.265866 4.973403 6 7 0 2.330030 11.020466 5.487915 7 7 0 2.360102 12.876179 4.169832 8 7 0 -0.470077 7.313525 6.521779 9 7 0 3.577755 4.000914 12.052069 10 6 0 3.039713 12.016739 4.974560 11 6 0 1.139822 12.364160 4.191272 12 6 0 -0.007864 10.356489 5.187452 13 6 0 0.019141 9.149520 4.214583 14 6 0 -1.282895 8.305768 4.405878 15 6 0 -1.282452 7.079574 3.493774 16 6 0 -1.426849 7.885586 5.838780 17 6 0 -2.152424 7.393654 8.104660 18 6 0 -0.858099 7.030146 7.814383 19 6 0 2.831501 4.510983 11.341301 20 6 0 0.085653 6.386739 8.729326 21 6 0 -0.215557 6.226876 10.091746 22 6 0 0.677794 5.612580 10.950861 23 6 0 1.907836 5.142029 10.461781 24 6 0 2.221995 5.299031 9.102877 25 6 0 1.318603 5.914178 8.252655 26 6 0 0.133196 9.638768 2.780279 27 6 0 1.232400 9.287042 1.994967 28 6 0 1.336938 9.766031 0.698027 29 6 0 0.383081 10.596834 0.130099 30 6 0 -0.714841 10.958905 0.903279 31 6 0 -0.817023 10.479479 2.199037 32 1 0 4.091480 12.128111 5.200466 33 1 0 0.265835 12.749355 3.683066 34 1 0 0.997950 7.911910 5.319895 35 1 0 -2.134709 8.942623 4.149090 36 1 0 -2.702976 7.264340 9.025297 37 1 0 -1.155740 6.595752 10.489253 38 1 0 0.435369 5.496487 12.001679 39 1 0 3.171183 4.935770 8.723553 40 1 0 1.559310 6.029949 7.201533 41 1 0 2.000311 8.642804 2.403825 42 1 0 0.500255 10.951345 -0.887274 43 1 0 -1.489082 11.611170 0.515955 44 1 0 -0.934096 10.923780 5.074616 45 1 0 0.052025 9.994709 6.216526 46 1 0 -0.409627 6.454911 3.698021 47 1 0 -2.181934 6.480498 3.651665 48 1 0 -1.252540 7.380078 2.443261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810207 0.000000 3 F 8.706703 5.428044 0.000000 4 O 4.657334 4.239289 4.792145 0.000000 5 N 5.386537 3.633048 5.501732 2.951181 0.000000 6 N 6.111340 4.930573 5.754937 3.081274 1.358766 7 N 7.545519 4.852878 5.451137 4.683931 2.198915 8 N 2.566721 5.250072 7.462733 2.821378 4.524710 9 N 9.330319 12.658631 13.294258 9.074400 10.442369 10 C 7.321600 5.451677 5.683748 4.144104 2.083129 11 C 6.392798 3.597684 5.312056 4.015044 1.349016 12 C 3.974386 2.977786 5.833530 2.422489 1.446604 13 C 3.996618 2.872868 4.883883 1.410364 2.493128 14 C 2.847373 3.023061 5.880984 2.443220 3.840097 15 C 3.773763 3.886393 5.614298 2.923659 5.037292 16 C 1.742242 4.193574 7.180312 2.964205 4.306165 17 C 1.712163 6.238138 9.547256 5.011452 5.946013 18 C 2.547172 6.297017 8.830087 4.126178 5.461997 19 C 8.183344 11.551368 12.394179 8.051811 9.443960 20 C 3.979678 7.590302 9.558797 4.815738 6.239783 21 C 4.688067 8.695710 10.935914 6.168437 7.301415 22 C 6.062916 9.925876 11.752805 7.056043 8.238025 23 C 6.765312 10.194273 11.343130 6.842650 8.263277 24 C 6.302259 9.275024 10.022461 5.653764 7.343170 25 C 4.990665 7.948016 9.061442 4.507514 6.280393 26 C 5.216586 2.375308 3.628890 2.354201 2.895760 27 C 6.401417 3.626352 2.350972 2.643457 3.578444 28 C 7.563216 4.079816 1.348283 4.028922 4.537191 29 C 7.788070 3.621127 2.355150 4.943361 4.941086 30 C 6.852302 2.348938 3.612344 4.794371 4.465593 31 C 5.528749 1.359708 4.068836 3.681640 3.460858 32 H 8.205859 6.513699 6.135492 4.831433 3.124775 33 H 6.391139 2.948400 5.439514 4.548898 2.134458 34 H 4.152930 4.774820 5.737825 0.974497 3.373249 35 H 2.827597 2.296958 6.195785 3.360254 4.064287 36 H 2.443690 7.126697 10.623177 6.072238 6.845946 37 H 4.402335 8.712453 11.463567 6.686519 7.570184 38 H 6.754714 10.794456 12.810816 8.090590 9.116997 39 H 7.132412 9.714895 9.865212 5.819573 7.644446 40 H 4.942628 7.318926 8.032817 3.612552 5.709069 41 H 6.565208 4.515845 2.590084 2.247998 3.781514 42 H 8.821128 4.509029 2.598084 5.987056 5.899332 43 H 7.278805 2.560903 4.511844 5.763379 5.164680 44 H 3.811495 2.340696 6.292662 3.365530 2.061812 45 H 3.537292 3.910823 6.708161 2.637309 2.062127 46 H 4.268791 4.725063 5.533593 2.584471 5.200064 47 H 3.569685 4.464994 6.577334 3.918847 5.949424 48 H 4.662271 3.589245 4.865969 3.297976 5.198030 6 7 8 9 10 6 N 0.000000 7 N 2.276383 0.000000 8 N 4.759294 6.669684 0.000000 9 N 9.691184 11.932421 7.611994 0.000000 10 C 1.326553 1.359447 6.068998 10.706730 0.000000 11 C 2.214360 1.323521 5.790678 11.733692 2.084185 12 C 2.448855 3.604393 3.354653 10.018631 3.476993 13 C 3.234505 4.401146 2.988874 10.029859 4.233481 14 C 4.646893 5.849428 2.474319 10.031048 5.725351 15 C 5.705896 6.879381 3.143803 10.312331 6.726770 16 C 4.905580 6.483240 1.307346 8.873652 6.145199 17 C 6.331944 8.118118 2.311325 7.741296 7.624220 18 C 5.612421 7.603662 1.379018 6.841859 6.937121 19 C 8.768522 11.028540 6.479387 1.149894 9.844547 20 C 6.084028 8.250754 2.457852 5.378435 7.383877 21 C 7.117146 9.269105 3.740355 4.815287 8.384801 22 C 7.862499 10.078312 4.881351 3.495697 9.072380 23 C 7.711914 9.980493 5.088564 2.572895 8.868617 24 C 6.768637 9.042521 4.238810 3.495844 7.927122 25 C 5.894145 8.137789 2.855431 4.816626 7.137883 26 C 3.750528 4.167829 4.446292 11.384923 4.349420 27 C 4.050954 4.345533 5.223526 11.601255 4.426691 28 C 5.050036 4.772140 6.572380 12.929505 5.123853 29 C 5.716315 5.042169 7.236129 13.994480 5.704614 30 C 5.503990 4.878686 6.701958 13.825177 5.638352 31 C 4.584029 4.440983 5.369332 12.584439 4.994108 32 H 2.100527 2.149298 6.762685 10.642354 1.081504 33 H 3.241518 2.153829 6.176415 12.551663 3.146281 34 H 3.386116 5.274663 1.989396 8.202040 4.597572 35 H 5.103310 5.972991 3.324848 10.932054 6.075050 36 H 7.207822 8.983487 3.354975 7.697979 8.483646 37 H 7.532733 9.578099 4.089766 5.619747 8.797770 38 H 8.748326 10.931709 5.843866 3.480498 9.933614 39 H 6.942652 9.189359 4.874455 3.481131 8.013261 40 H 5.332518 7.530162 2.495606 5.631945 6.556878 41 H 3.908145 4.601054 4.982705 10.822388 4.367204 42 H 6.632940 5.721743 8.310797 15.006868 6.476497 43 H 6.297216 5.455940 7.455068 14.719740 6.368173 44 H 3.291607 3.934747 3.917082 10.815162 4.122588 45 H 2.602375 4.221261 2.748548 9.077990 3.815411 46 H 5.617271 7.009043 2.952030 9.576609 6.667940 47 H 6.658899 7.861509 3.444116 10.482802 7.724352 48 H 5.946188 6.799953 4.153430 11.272963 6.806580 11 12 13 14 15 11 C 0.000000 12 C 2.517995 0.000000 13 C 3.404465 1.550476 0.000000 14 C 4.731401 2.538113 1.563269 0.000000 15 C 5.854977 3.902728 2.549193 1.528230 0.000000 16 C 5.418460 2.922860 2.515240 1.500161 2.483860 17 C 7.131579 4.678422 4.788681 3.907560 4.702741 18 C 6.750580 4.322988 4.268473 3.664092 4.341680 19 C 10.754398 8.949961 8.956311 8.912280 9.225289 20 C 7.578573 5.320952 5.293420 4.924205 5.455524 21 C 8.620841 6.414744 6.567951 6.147365 6.737848 22 C 9.565006 7.496111 7.636832 7.344002 7.848744 23 C 9.595223 7.660225 7.658632 7.540820 7.904754 24 C 8.672428 6.773530 6.601080 6.586844 6.849344 25 C 7.624241 5.557797 5.334985 5.223523 5.547124 26 C 3.229855 2.515850 1.519736 2.534714 3.010416 27 C 3.781664 3.588026 2.533299 3.619682 3.666581 28 C 4.357969 4.723566 3.805633 4.769073 4.679151 29 C 4.493242 5.078131 4.348583 5.129010 5.143872 30 C 4.028078 4.383703 3.844130 4.430578 4.699154 31 C 3.369016 3.098465 2.555462 3.132444 3.667740 32 H 3.128335 4.465807 5.140809 6.642709 7.568333 33 H 1.081898 2.839700 3.647216 4.760934 5.880429 34 H 4.595263 2.646728 1.926515 2.488535 3.037719 35 H 4.736164 2.756934 2.164755 1.094126 2.150985 36 H 8.008936 5.617301 5.840102 4.943706 5.713998 37 H 8.843568 6.600747 6.875577 6.320425 7.013335 38 H 10.424185 8.381513 8.611432 8.278930 8.822784 39 H 8.935825 7.210725 6.929782 7.059605 7.195926 40 H 7.025658 5.023097 4.585381 4.590552 4.787985 41 H 4.217096 3.836412 2.731417 3.860214 3.795814 42 H 5.310059 6.124895 5.432034 6.180304 6.112465 43 H 4.581057 5.058766 4.691940 5.108786 5.426367 44 H 2.675094 1.091997 2.190049 2.724492 4.171131 45 H 3.301402 1.092459 2.173293 2.813002 4.206212 46 H 6.128892 4.195489 2.776976 2.165486 1.092586 47 H 6.778106 4.701971 3.505037 2.169958 1.092195 48 H 5.798277 4.235425 2.808145 2.170182 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226716 1.375382 0.000000 19 C 7.732997 6.604933 5.691967 0.000000 20 C 3.590190 2.532404 1.463476 4.228541 0.000000 21 C 4.722952 3.010205 2.498897 3.713521 1.404447 22 C 5.977412 4.391266 3.769079 2.450390 2.425937 23 C 6.326087 5.206875 4.268970 1.423001 2.805540 24 C 5.537026 4.951709 3.760845 2.450115 2.426233 25 C 4.153403 3.776080 2.485056 3.714505 1.403815 26 C 3.855102 6.213987 5.755847 10.337607 6.780052 27 C 4.879608 7.236733 6.582505 10.617053 7.421481 28 C 6.132042 8.524203 7.933838 11.963634 8.802676 29 C 6.573868 8.960065 8.562127 12.989357 9.579147 30 C 5.857594 8.163182 7.951039 12.771239 9.099038 31 C 4.510864 6.795734 6.590273 11.511545 7.759511 32 H 6.989880 8.356780 7.571007 9.864990 7.839825 33 H 5.582878 7.354047 7.144254 11.536983 8.122813 34 H 2.479836 4.236552 3.231858 7.154408 3.844822 35 H 2.115052 4.248077 4.326855 9.799520 5.695710 36 H 3.488315 1.080463 2.219173 6.601158 2.938406 37 H 4.833640 2.704868 2.726209 4.579339 2.163813 38 H 6.867094 5.048036 4.643125 2.673718 3.409273 39 H 6.177802 5.896187 4.631212 2.673655 3.409669 40 H 3.770628 4.056144 2.686978 4.589489 2.152468 41 H 4.910980 7.162758 6.328137 9.881361 6.983388 42 H 7.638875 10.027400 9.640528 14.016099 10.653006 43 H 6.497408 8.707233 8.640079 13.648011 9.860726 44 H 3.171336 4.809083 4.761563 9.724969 5.914519 45 H 2.603490 3.897452 3.488568 8.003753 4.396901 46 H 2.768469 4.830844 4.180486 8.526635 5.056084 47 H 2.707009 4.545755 4.402598 9.388504 5.561778 48 H 3.437364 5.732488 5.396943 10.202265 6.503237 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789340 2.428562 1.403555 0.000000 25 C 2.415301 2.789607 2.413223 1.384702 0.000000 26 C 8.075901 9.124975 9.076094 7.948059 6.724928 27 C 8.776048 9.696251 9.451152 8.210110 7.109311 28 C 10.157648 11.081797 10.818420 9.559232 8.479948 29 C 10.894462 11.917152 11.782335 10.581071 9.422228 30 C 10.347430 11.466321 11.492582 10.387135 9.143166 31 C 8.985613 10.124999 10.207163 9.150720 7.877129 32 H 8.792028 9.336618 9.014160 8.084560 7.457725 33 H 9.156727 10.194318 10.320783 9.418506 8.289096 34 H 5.204086 6.090747 5.910933 4.757770 3.562982 35 H 6.809816 8.078580 8.404568 7.536355 6.159228 36 H 2.898430 4.226785 5.275157 5.303187 4.311961 37 H 1.085369 2.131093 3.391101 3.874612 3.404304 38 H 2.145930 1.084650 2.159881 3.410876 3.874241 39 H 3.874134 3.411152 2.158709 1.084806 2.147343 40 H 3.397391 3.874110 3.396924 2.142079 1.084528 41 H 8.357685 9.164231 8.786047 7.490478 6.489911 42 H 11.973800 12.987508 12.826944 11.606729 10.468097 43 H 11.059306 12.229705 12.341324 11.284964 10.009762 44 H 6.910051 8.083148 8.398022 7.604315 6.345920 45 H 5.411607 6.481401 6.709302 5.923612 4.732945 46 H 6.400733 7.382120 7.269302 6.121598 4.901415 47 H 6.738368 7.887305 8.055768 7.106768 5.808923 48 H 7.804136 8.901095 8.904690 7.794461 6.519870 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408519 1.386511 0.000000 29 C 2.829096 2.432002 1.386586 0.000000 30 C 2.446438 2.789025 2.382200 1.390804 0.000000 31 C 1.395548 2.379851 2.720587 2.394687 1.385380 32 H 5.265183 5.149877 5.782637 6.465729 6.552372 33 H 3.241662 3.971340 4.354073 4.155799 3.448862 34 H 3.190530 3.605703 4.991426 5.875445 5.632435 35 H 2.738915 4.012019 4.963887 5.022745 4.076359 36 H 7.258239 8.306867 9.587638 9.987683 9.141644 37 H 8.387466 9.224920 10.589250 11.211097 10.541460 38 H 10.113556 10.730230 12.116698 12.920939 12.423182 39 H 8.165174 8.244168 9.544891 10.661548 10.608300 40 H 5.882589 6.150109 7.503555 8.499713 8.314708 41 H 2.149367 1.082541 2.147429 3.406391 3.871436 42 H 3.912613 3.407823 2.148997 1.083724 2.163931 43 H 3.413110 3.872404 3.379952 2.163967 1.083936 44 H 2.838019 4.105710 5.064831 5.127387 4.177243 45 H 3.455586 4.440229 5.670726 6.125091 5.454205 46 H 3.357655 3.690204 4.797287 5.523946 5.309397 47 H 4.011709 4.720065 5.648112 5.993743 5.455467 48 H 2.671240 3.164239 3.929887 4.286431 3.933023 31 32 33 34 35 31 C 0.000000 32 H 5.984979 0.000000 33 H 2.920148 4.162213 0.000000 34 H 4.430157 5.230730 5.159077 0.000000 35 H 2.810859 7.072352 4.524489 3.499530 0.000000 36 H 7.777645 9.189681 8.212105 5.276951 5.188155 37 H 9.161099 9.279633 9.285036 5.752645 6.831094 38 H 11.067542 10.178510 11.037760 7.127202 8.952335 39 H 9.444989 8.061566 9.741646 5.016497 8.070507 40 H 7.104241 6.899545 7.694355 2.719828 5.607750 41 H 3.369375 4.933716 4.637740 3.168974 4.498248 42 H 3.388687 7.165352 4.916890 6.929272 6.028513 43 H 2.136621 7.304420 3.795496 6.553448 4.553860 44 H 2.912055 5.169397 2.590168 3.586687 2.494605 45 H 4.138897 4.679848 3.748628 2.456984 3.187944 46 H 4.313939 7.396114 6.330600 2.595110 3.060733 47 H 4.468217 8.581960 6.729869 3.865694 2.512315 48 H 3.139364 7.661889 5.715918 3.690877 2.475808 36 37 38 39 40 36 H 0.000000 37 H 2.232513 0.000000 38 H 4.672618 2.455085 0.000000 39 H 6.326060 4.959385 4.306413 0.000000 40 H 4.797595 4.301248 4.958753 2.472228 0.000000 41 H 8.238019 8.917692 10.220917 7.419704 5.480829 42 H 11.050510 12.293856 13.995885 11.648562 9.527357 43 H 9.632101 11.168357 13.153505 11.560437 9.227116 44 H 5.668185 6.935362 8.905905 8.125535 5.889858 45 H 4.788960 5.591762 7.338184 6.450364 4.354477 46 H 5.856150 6.833547 8.401389 6.354996 4.041275 47 H 5.455438 6.915126 8.805752 7.534328 5.177013 48 H 6.740946 8.084709 9.887381 8.061392 5.689508 41 42 43 44 45 41 H 0.000000 42 H 4.290789 0.000000 43 H 4.954908 2.522277 0.000000 44 H 4.576759 6.132068 4.643480 0.000000 45 H 4.490006 7.181925 6.122456 1.771882 0.000000 46 H 3.502802 6.486195 6.154491 4.705409 4.368771 47 H 4.870713 6.912639 6.052811 4.829560 4.890681 48 H 3.489566 5.188324 4.655384 4.425298 4.772391 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399377 0.0703330 0.0646991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3503150415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000485 0.000193 -0.000273 Rot= 1.000000 0.000002 0.000017 0.000015 Ang= 0.00 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3591 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2757 399. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902781 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011719 -0.000006161 -0.000066784 2 9 0.000000438 0.000005634 0.000002553 3 9 -0.000000945 -0.000001774 -0.000003062 4 8 -0.000047840 -0.000051100 0.000064518 5 7 -0.000134691 0.000207039 0.000168533 6 7 0.000033856 -0.000066438 -0.000117476 7 7 0.000007019 -0.000010196 -0.000016083 8 7 0.000001513 0.000034813 0.000028698 9 7 0.030592062 -0.020907876 0.029113584 10 6 0.000005855 -0.000013658 -0.000023571 11 6 0.000001911 -0.000011759 -0.000018712 12 6 0.000014436 -0.000065029 -0.000098003 13 6 0.000021950 -0.000019927 0.000001459 14 6 -0.000029853 0.000006802 -0.000082864 15 6 -0.000024400 0.000009350 -0.000005273 16 6 -0.000043151 0.000039589 -0.000011943 17 6 0.000050754 -0.000025227 0.000000243 18 6 -0.000075600 0.000025458 -0.000009312 19 6 -0.029755535 0.020342261 -0.028324489 20 6 0.000133599 -0.000081862 0.000115326 21 6 -0.000089414 0.000095182 -0.000228967 22 6 0.000597606 -0.000235676 -0.000199225 23 6 -0.001013833 0.000696952 -0.000983852 24 6 -0.000121714 -0.000090024 0.000662084 25 6 -0.000218528 0.000120680 -0.000069805 26 6 0.000106350 0.000003488 0.000012909 27 6 -0.000027065 -0.000040569 -0.000018061 28 6 -0.000004870 0.000000420 0.000000286 29 6 -0.000000625 -0.000000058 -0.000000543 30 6 -0.000004463 -0.000000997 0.000000352 31 6 0.000018167 0.000025033 0.000008565 32 1 -0.000000748 0.000002986 0.000001631 33 1 -0.000007873 0.000015498 0.000025186 34 1 -0.000004847 0.000004160 0.000016709 35 1 0.000009561 0.000022069 0.000015965 36 1 0.000008172 0.000002431 -0.000000015 37 1 -0.000020284 0.000012416 -0.000018067 38 1 0.000001387 -0.000004501 0.000024010 39 1 0.000023133 -0.000009432 -0.000005376 40 1 -0.000018398 0.000010481 -0.000014987 41 1 0.000002019 0.000005264 0.000002485 42 1 -0.000003204 -0.000001071 -0.000000699 43 1 -0.000001128 0.000001660 0.000001051 44 1 -0.000060583 -0.000092356 0.000038634 45 1 0.000093591 0.000049297 0.000011781 46 1 -0.000005045 -0.000005229 0.000006858 47 1 -0.000005619 0.000004659 -0.000003310 48 1 0.000008596 -0.000002706 -0.000002943 ------------------------------------------------------------------- Cartesian Forces: Max 0.030592062 RMS 0.005480945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122368 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314907 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56948 0.00000 0.00000 0.00000 0.00000 2.56948 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66520 -0.00000 0.00000 -0.00000 -0.00000 2.66520 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54927 0.00000 0.00000 0.00000 0.00000 2.54927 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50682 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47057 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88794 0.00000 0.00000 0.00000 0.00000 2.88794 R24 2.83489 0.00000 0.00000 0.00000 0.00000 2.83490 R25 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63720 0.00000 0.00000 0.00000 0.00000 2.63721 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85574 -0.00001 0.00000 -0.00001 -0.00001 1.85572 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12175 0.00001 0.00000 0.00001 0.00001 2.12176 A5 2.24213 -0.00001 0.00000 -0.00001 -0.00001 2.24212 A6 1.77568 0.00000 0.00000 0.00000 0.00000 1.77568 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77906 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14685 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13689 -0.00000 0.00000 -0.00000 -0.00000 2.13688 A14 2.21363 0.00000 0.00000 0.00000 0.00000 2.21363 A15 1.96407 0.00001 0.00000 0.00001 0.00001 1.96408 A16 1.88151 -0.00001 0.00000 -0.00001 -0.00001 1.88150 A17 1.88147 0.00001 0.00000 0.00001 0.00001 1.88148 A18 1.93301 0.00000 0.00000 0.00000 0.00000 1.93301 A19 1.90955 -0.00001 0.00000 -0.00001 -0.00001 1.90954 A20 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A21 1.91489 0.00000 0.00000 0.00000 0.00000 1.91489 A22 1.92668 -0.00001 0.00000 -0.00001 -0.00001 1.92668 A23 1.86511 -0.00000 0.00000 -0.00000 -0.00000 1.86511 A24 1.90590 -0.00001 0.00000 -0.00001 -0.00001 1.90589 A25 1.92079 0.00001 0.00000 0.00001 0.00001 1.92080 A26 1.93024 0.00001 0.00000 0.00001 0.00001 1.93025 A27 1.93884 0.00000 0.00000 0.00001 0.00001 1.93884 A28 1.92621 -0.00001 0.00000 -0.00002 -0.00002 1.92620 A29 1.88132 0.00000 0.00000 0.00000 0.00000 1.88132 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90411 -0.00000 0.00000 -0.00000 -0.00000 1.90411 A32 1.88862 0.00000 0.00000 0.00000 0.00000 1.88862 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14099 0.00002 0.00000 0.00002 0.00002 2.14101 A41 2.15477 -0.00001 0.00000 -0.00001 -0.00001 2.15476 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20324 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09681 0.00006 0.00000 0.00006 0.00006 2.09687 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09712 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08068 A65 2.09176 0.00003 0.00000 0.00004 0.00004 2.09180 A66 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 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1.13486 0.00010 0.00000 0.00011 0.00011 1.13497 D31 -3.03452 0.00009 0.00000 0.00010 0.00010 -3.03443 D32 -0.91263 0.00010 0.00000 0.00010 0.00010 -0.91252 D33 -3.04096 0.00010 0.00000 0.00010 0.00010 -3.04086 D34 -0.92716 0.00009 0.00000 0.00009 0.00009 -0.92707 D35 1.19474 0.00009 0.00000 0.00010 0.00010 1.19484 D36 -0.95618 0.00009 0.00000 0.00010 0.00010 -0.95608 D37 1.15762 0.00008 0.00000 0.00009 0.00009 1.15771 D38 -3.00367 0.00009 0.00000 0.00009 0.00009 -3.00357 D39 -1.00643 -0.00000 0.00000 -0.00000 -0.00000 -1.00644 D40 1.13239 -0.00000 0.00000 -0.00000 -0.00000 1.13239 D41 -3.09163 -0.00000 0.00000 -0.00000 -0.00000 -3.09164 D42 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11303 D43 -0.97422 0.00000 0.00000 0.00000 0.00000 -0.97421 D44 1.08495 0.00000 0.00000 0.00000 0.00000 1.08495 D45 1.05398 -0.00001 0.00000 -0.00001 -0.00001 1.05398 D46 -3.09038 -0.00000 0.00000 -0.00000 -0.00000 -3.09038 D47 -1.03122 -0.00001 0.00000 -0.00001 -0.00001 -1.03122 D48 -0.00645 0.00003 0.00000 0.00003 0.00003 -0.00642 D49 -3.11560 0.00003 0.00000 0.00003 0.00003 -3.11557 D50 2.07173 0.00004 0.00000 0.00004 0.00004 2.07177 D51 -1.03741 0.00003 0.00000 0.00004 0.00004 -1.03738 D52 -2.10413 0.00003 0.00000 0.00004 0.00004 -2.10409 D53 1.06991 0.00003 0.00000 0.00003 0.00003 1.06995 D54 1.01867 0.00000 0.00000 0.00000 0.00000 1.01867 D55 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D56 -1.07434 0.00000 0.00000 0.00000 0.00000 -1.07434 D57 -1.12176 0.00001 0.00000 0.00001 0.00001 -1.12175 D58 0.97467 0.00001 0.00000 0.00001 0.00001 0.97468 D59 3.06841 0.00001 0.00000 0.00001 0.00001 3.06843 D60 3.09020 0.00001 0.00000 0.00001 0.00001 3.09021 D61 -1.09656 0.00000 0.00000 0.00000 0.00000 -1.09655 D62 0.99719 0.00000 0.00000 0.00001 0.00001 0.99719 D63 2.26985 0.00003 0.00000 0.00003 0.00003 2.26988 D64 -0.87508 0.00002 0.00000 0.00003 0.00003 -0.87506 D65 -1.86551 0.00003 0.00000 0.00003 0.00003 -1.86547 D66 1.27275 0.00003 0.00000 0.00003 0.00003 1.27277 D67 0.21518 0.00003 0.00000 0.00004 0.00004 0.21521 D68 -2.92975 0.00003 0.00000 0.00003 0.00003 -2.92972 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D71 3.11534 0.00000 0.00000 0.00000 0.00000 3.11534 D72 -0.01732 0.00000 0.00000 0.00000 0.00000 -0.01731 D73 3.00812 0.00000 0.00000 0.00000 0.00000 3.00812 D74 -0.13426 0.00000 0.00000 0.00000 0.00000 -0.13426 D75 -0.14287 0.00000 0.00000 0.00000 0.00000 -0.14286 D76 2.99794 0.00000 0.00000 0.00000 0.00000 2.99794 D77 3.13651 -0.00000 0.00000 -0.00000 -0.00000 3.13651 D78 -0.01596 0.00000 0.00000 0.00000 0.00000 -0.01596 D79 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00430 D80 3.12641 0.00000 0.00000 0.00000 0.00000 3.12642 D81 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D82 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D83 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00289 D84 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D85 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.12805 -0.00000 0.00000 -0.00000 -0.00000 -3.12805 D88 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D89 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D95 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11623 -0.00000 0.00000 -0.00000 -0.00000 -3.11623 D102 0.02289 -0.00001 0.00000 -0.00001 -0.00001 0.02288 D103 -0.00537 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D104 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D105 -0.00113 0.00001 0.00000 0.00001 0.00001 -0.00112 D106 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D107 -3.11138 0.00000 0.00000 0.00000 0.00000 -3.11137 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D112 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13788 D113 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D118 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D119 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D121 3.11554 -0.00000 0.00000 -0.00000 -0.00000 3.11554 D122 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D123 -0.02104 -0.00000 0.00000 -0.00000 -0.00000 -0.02104 D124 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13868 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031558 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.495422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898810 8.116018 6.742339 2 9 0 -1.887045 10.878589 2.936614 3 9 0 2.410075 9.408914 -0.036348 4 8 0 1.158544 8.358938 4.468737 5 7 0 1.096344 11.266115 4.973069 6 7 0 2.329769 11.020640 5.487512 7 7 0 2.359868 12.876393 4.169485 8 7 0 -0.470699 7.313880 6.521368 9 7 0 3.594455 3.988925 12.068694 10 6 0 3.039475 12.016897 4.974156 11 6 0 1.139566 12.364427 4.190965 12 6 0 -0.008159 10.356751 5.187077 13 6 0 0.018850 9.149784 4.214206 14 6 0 -1.283273 8.306149 4.405370 15 6 0 -1.282853 7.079952 3.493270 16 6 0 -1.427392 7.885997 5.838266 17 6 0 -2.153126 7.394085 8.104101 18 6 0 -0.858807 7.030507 7.813956 19 6 0 2.831056 4.510782 11.341581 20 6 0 0.084905 6.387025 8.729001 21 6 0 -0.216291 6.227136 10.091318 22 6 0 0.677151 5.612720 10.950472 23 6 0 1.906984 5.142196 10.461590 24 6 0 2.221120 5.299190 9.102960 25 6 0 1.317796 5.914422 8.252520 26 6 0 0.133105 9.639018 2.779912 27 6 0 1.232345 9.287155 1.994712 28 6 0 1.337074 9.766122 0.697779 29 6 0 0.383377 10.597039 0.129750 30 6 0 -0.714579 10.959250 0.902818 31 6 0 -0.816952 10.479843 2.198568 32 1 0 4.091258 12.128216 5.200020 33 1 0 0.265572 12.749675 3.682809 34 1 0 0.997416 7.912092 5.319633 35 1 0 -2.135008 8.943077 4.148496 36 1 0 -2.703758 7.264803 9.024692 37 1 0 -1.156478 6.596032 10.488822 38 1 0 0.434689 5.496611 12.001294 39 1 0 3.170335 4.935878 8.723713 40 1 0 1.558619 6.030166 7.201414 41 1 0 2.000137 8.642827 2.403653 42 1 0 0.500697 10.951529 -0.887614 43 1 0 -1.488700 11.611608 0.515411 44 1 0 -0.934374 10.924065 5.074213 45 1 0 0.051682 9.994957 6.216149 46 1 0 -0.410106 6.455210 3.697606 47 1 0 -2.182406 6.480960 3.651077 48 1 0 -1.252808 7.380444 2.442755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810302 0.000000 3 F 8.706689 5.428046 0.000000 4 O 4.657295 4.239299 4.792136 0.000000 5 N 5.386528 3.632896 5.501758 2.951253 0.000000 6 N 6.111420 4.930393 5.754749 3.081287 1.358766 7 N 7.545492 4.852573 5.451143 4.684029 2.198917 8 N 2.566706 5.250110 7.462685 2.821326 4.524712 9 N 9.357642 12.684999 13.315821 9.098903 10.466420 10 C 7.321650 5.451415 5.683561 4.144154 2.083131 11 C 6.392728 3.597427 5.312196 4.015154 1.349017 12 C 3.974366 2.977769 5.833560 2.422492 1.446606 13 C 3.996607 2.872881 4.883883 1.410363 2.493135 14 C 2.847372 3.023116 5.880967 2.443210 3.840085 15 C 3.773752 3.886458 5.614266 2.923655 5.037294 16 C 1.742220 4.193623 7.180286 2.964178 4.306159 17 C 1.712200 6.238229 9.547212 5.011385 5.946011 18 C 2.547217 6.297100 8.830044 4.126127 5.462017 19 C 8.184261 11.552182 12.394604 8.052428 9.444665 20 C 3.979799 7.590420 9.558743 4.815703 6.239836 21 C 4.688225 8.695816 10.935773 6.168320 7.301424 22 C 6.063199 9.926046 11.752631 7.055944 8.238079 23 C 6.765509 10.194417 11.343046 6.842652 8.263376 24 C 6.302439 9.275265 10.022599 5.653950 7.343386 25 C 4.990735 7.948132 9.061450 4.507553 6.280481 26 C 5.216594 2.375310 3.628893 2.354200 2.895722 27 C 6.401403 3.626353 2.350974 2.643450 3.578461 28 C 7.563217 4.079817 1.348285 4.028916 4.537183 29 C 7.788103 3.621128 2.355151 4.943358 4.941024 30 C 6.852360 2.348938 3.612345 4.794371 4.465485 31 C 5.528802 1.359709 4.068838 3.681642 3.460748 32 H 8.205944 6.513423 6.135188 4.831463 3.124777 33 H 6.390994 2.948140 5.439825 4.549027 2.134456 34 H 4.152861 4.774830 5.737823 0.974504 3.373331 35 H 2.827621 2.297030 6.195781 3.360247 4.064242 36 H 2.443716 7.126792 10.623132 6.072169 6.845942 37 H 4.402524 8.712626 11.463499 6.686448 7.570232 38 H 6.755007 10.794654 12.810663 8.090507 9.117067 39 H 7.132577 9.715113 9.865329 5.819748 7.644650 40 H 4.942692 7.319038 8.032815 3.612584 5.709148 41 H 6.565166 4.515846 2.590085 2.247986 3.781584 42 H 8.821165 4.509030 2.598084 5.987051 5.899268 43 H 7.278886 2.560902 4.511845 5.763380 5.164545 44 H 3.811401 2.340722 6.292762 3.365529 2.061806 45 H 3.537328 3.910859 6.708143 2.637262 2.062137 46 H 4.268762 4.725118 5.533553 2.584470 5.200096 47 H 3.569671 4.465068 6.577302 3.918841 5.949417 48 H 4.662275 3.589313 4.865939 3.297980 5.198023 6 7 8 9 10 6 N 0.000000 7 N 2.276383 0.000000 8 N 4.759365 6.669710 0.000000 9 N 9.713723 11.954447 7.638954 0.000000 10 C 1.326554 1.359446 6.069066 10.727946 0.000000 11 C 2.214358 1.323522 5.790662 11.757302 2.084184 12 C 2.448860 3.604392 3.354601 10.044138 3.476995 13 C 3.234464 4.401134 2.988846 10.055466 4.233443 14 C 4.646888 5.849381 2.474333 10.057693 5.725323 15 C 5.705879 6.879347 3.143835 10.338302 6.726735 16 C 4.905637 6.483227 1.307367 8.900806 6.145236 17 C 6.332045 8.118130 2.311285 7.768385 7.624308 18 C 5.612532 7.603711 1.379025 6.869175 6.937230 19 C 8.769246 11.029253 6.480231 1.176353 9.845268 20 C 6.084164 8.250851 2.457925 5.405680 7.384024 21 C 7.117242 9.269160 3.740357 4.841631 8.384909 22 C 7.862613 10.078406 4.881441 3.521050 9.072509 23 C 7.712088 9.980656 5.088707 2.600072 8.868821 24 C 6.768919 9.042811 4.239042 3.521139 7.927441 25 C 5.894304 8.137943 2.855535 4.842923 7.138070 26 C 3.750374 4.167732 4.446273 11.409906 4.349253 27 C 4.050798 4.345524 5.223484 11.624797 4.426545 28 C 5.049832 4.772069 6.572346 12.952586 5.123628 29 C 5.716073 5.041968 7.236115 14.018437 5.704308 30 C 5.503748 4.878400 6.701963 13.850271 5.638026 31 C 4.583827 4.440738 5.369340 12.609993 4.993842 32 H 2.100528 2.149297 6.762784 10.661780 1.081505 33 H 3.241515 2.153831 6.176357 12.575980 3.146280 34 H 3.386210 5.274790 1.989318 8.227130 4.597694 35 H 5.103280 5.972883 3.324866 10.959011 6.074979 36 H 7.207936 8.983501 3.354935 7.724300 8.483748 37 H 7.532873 9.578186 4.089778 5.644854 8.797917 38 H 8.748462 10.931822 5.843952 3.501683 9.933767 39 H 6.942902 9.189648 4.874663 3.502212 8.013560 40 H 5.332632 7.530300 2.495699 5.657005 6.557024 41 H 3.908049 4.601158 4.982641 10.844984 4.367157 42 H 6.632685 5.721527 8.310784 15.030473 6.476168 43 H 6.296962 5.455586 7.455087 14.745240 6.367812 44 H 3.291621 3.934737 3.916975 10.841089 4.122593 45 H 2.602425 4.221283 2.748494 9.103623 3.815455 46 H 5.617280 7.009067 2.952053 9.601780 6.667950 47 H 6.658897 7.861461 3.444165 10.508980 7.724324 48 H 5.946127 6.799889 4.153458 11.298542 6.806496 11 12 13 14 15 11 C 0.000000 12 C 2.517990 0.000000 13 C 3.404478 1.550477 0.000000 14 C 4.731357 2.538100 1.563263 0.000000 15 C 5.854960 3.902722 2.549193 1.528230 0.000000 16 C 5.418414 2.922823 2.515223 1.500162 2.483869 17 C 7.131533 4.678388 4.788658 3.907572 4.702747 18 C 6.750575 4.322962 4.268468 3.664136 4.341727 19 C 10.755101 8.950666 8.957026 8.913111 9.226098 20 C 7.578616 5.320960 5.293446 4.924300 5.455620 21 C 8.620839 6.414719 6.567923 6.147418 6.737885 22 C 9.565057 7.496146 7.636849 7.344125 7.848838 23 C 9.595327 7.660278 7.658696 7.540964 7.904901 24 C 8.672661 6.773681 6.601287 6.587103 6.849640 25 C 7.624340 5.557822 5.335054 5.223646 5.547278 26 C 3.229843 2.515857 1.519737 2.534715 3.010420 27 C 3.781764 3.588047 2.533297 3.619666 3.666556 28 C 4.358044 4.723589 3.805633 4.769064 4.679133 29 C 4.493211 5.078149 4.348587 5.129018 5.143878 30 C 4.027938 4.383710 3.844136 4.430602 4.699183 31 C 3.368867 3.098464 2.555468 3.132471 3.667775 32 H 3.128334 4.465812 5.140757 6.642684 7.568291 33 H 1.081898 2.839689 3.647255 4.760876 5.880416 34 H 4.595366 2.646717 1.926510 2.488514 3.037711 35 H 4.736061 2.756921 2.164752 1.094127 2.150982 36 H 8.008884 5.617267 5.840079 4.943714 5.713998 37 H 8.843597 6.600768 6.875598 6.320519 7.013409 38 H 10.424250 8.381565 8.611465 8.279067 8.822890 39 H 8.936061 7.210859 6.929972 7.059847 7.196213 40 H 7.025758 5.023115 4.585446 4.590677 4.788147 41 H 4.217271 3.836436 2.731411 3.860183 3.795769 42 H 5.310028 6.124914 5.432037 6.180313 6.112471 43 H 4.580852 5.058767 4.691947 5.108820 5.426409 44 H 2.675070 1.091997 2.190051 2.724438 4.171094 45 H 3.301402 1.092459 2.173286 2.813023 4.206222 46 H 6.128926 4.195487 2.776979 2.165486 1.092586 47 H 6.778064 4.701957 3.505034 2.169957 1.092196 48 H 5.798256 4.235429 2.808152 2.170188 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226770 1.375368 0.000000 19 C 7.733882 6.605814 5.692824 0.000000 20 C 3.590307 2.532479 1.463546 4.229328 0.000000 21 C 4.723033 3.010337 2.498922 3.714209 1.404347 22 C 5.977586 4.391532 3.769220 2.450824 2.425951 23 C 6.326266 5.207039 4.269108 1.423719 2.805609 24 C 5.537277 4.951801 3.760976 2.450517 2.426242 25 C 4.153526 3.776073 2.485072 3.715167 1.403712 26 C 3.855095 6.213982 5.755850 10.338274 6.780076 27 C 4.879585 7.236696 6.582475 10.617607 7.421456 28 C 6.132026 8.524182 7.933817 11.964159 8.802656 29 C 6.573871 8.960081 8.562137 12.989951 9.579166 30 C 5.857613 8.163229 7.951079 12.771924 9.099096 31 C 4.510884 6.795777 6.590315 11.512269 7.759578 32 H 6.989941 8.356915 7.571158 9.865707 7.840015 33 H 5.582785 7.353929 7.144192 11.537671 8.122808 34 H 2.479789 4.236450 3.231780 7.155068 3.844775 35 H 2.115056 4.248120 4.326917 9.800383 5.695827 36 H 3.488310 1.080461 2.219149 6.602028 2.938463 37 H 4.833743 2.705011 2.726222 4.579945 2.163720 38 H 6.867272 5.048297 4.643249 2.673884 3.409265 39 H 6.178034 5.896265 4.631319 2.673771 3.409653 40 H 3.770748 4.056128 2.686975 4.590055 2.152372 41 H 4.910938 7.162686 6.328074 9.881841 6.983322 42 H 7.638879 10.027419 9.640539 14.016669 10.653021 43 H 6.497440 8.707307 8.640139 13.648736 9.860809 44 H 3.171230 4.808985 4.761480 9.725665 5.914485 45 H 2.603492 3.897446 3.488544 8.004446 4.396897 46 H 2.768473 4.830819 4.180507 8.527384 5.056146 47 H 2.707022 4.545776 4.402668 9.389370 5.561909 48 H 3.437376 5.732504 5.396989 10.203040 6.503325 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789069 2.428053 1.403284 0.000000 25 C 2.415034 2.789336 2.413187 1.384830 0.000000 26 C 8.075869 9.124971 9.076135 7.948261 6.724993 27 C 8.775949 9.696151 9.451129 8.210282 7.109344 28 C 10.157556 11.081695 10.818387 9.559398 8.479980 29 C 10.894425 11.917121 11.782344 10.581257 9.422283 30 C 10.347450 11.466370 11.492643 10.387346 9.143246 31 C 8.985645 10.125070 10.207245 9.150939 7.877217 32 H 8.792185 9.336783 9.014413 8.084921 7.457954 33 H 9.156675 10.194334 10.320845 9.418701 8.289156 34 H 5.203954 6.090651 5.910953 4.757969 3.563025 35 H 6.809915 8.078762 8.404735 7.536610 6.159352 36 H 2.898609 4.227121 5.275327 5.303224 4.311922 37 H 1.085379 2.131249 3.391045 3.874350 3.404067 38 H 2.146031 1.084664 2.159618 3.410374 3.873984 39 H 3.873877 3.410650 2.158434 1.084819 2.147434 40 H 3.397152 3.873846 3.396851 2.142221 1.084535 41 H 8.357530 9.164058 8.785981 7.490625 6.489917 42 H 11.973759 12.987467 12.826942 11.606910 10.468149 43 H 11.059365 12.229802 12.341412 11.285184 10.009855 44 H 6.910002 8.083181 8.398045 7.604417 6.345898 45 H 5.411582 6.481437 6.709337 5.923713 4.732929 46 H 6.400713 7.382139 7.269415 6.121893 4.901564 47 H 6.738453 7.887464 8.055961 7.107085 5.809101 48 H 7.804165 8.901170 8.904817 7.794750 6.520014 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408522 1.386512 0.000000 29 C 2.829099 2.432001 1.386585 0.000000 30 C 2.446440 2.789023 2.382199 1.390804 0.000000 31 C 1.395549 2.379850 2.720587 2.394689 1.385381 32 H 5.264979 5.149661 5.782317 6.465332 6.551984 33 H 3.241752 3.971569 4.354320 4.155953 3.448865 34 H 3.190531 3.605702 4.991426 5.875447 5.632438 35 H 2.738922 4.012012 4.963890 5.022765 4.076395 36 H 7.258234 8.306830 9.587617 9.987702 9.141696 37 H 8.387495 9.224885 10.589230 11.211136 10.541557 38 H 10.113573 10.730151 12.116620 12.920935 12.423261 39 H 8.165357 8.244323 9.545037 10.661711 10.608486 40 H 5.882651 6.150136 7.503580 8.499762 8.314783 41 H 2.149367 1.082541 2.147429 3.406390 3.871435 42 H 3.912616 3.407823 2.148997 1.083724 2.163932 43 H 3.413112 3.872403 3.379952 2.163967 1.083936 44 H 2.838076 4.105786 5.064927 5.127488 4.177331 45 H 3.455582 4.440212 5.670715 6.125094 5.454219 46 H 3.357659 3.690177 4.797264 5.523945 5.309419 47 H 4.011714 4.720042 5.648096 5.993754 5.455503 48 H 2.671252 3.164218 3.929872 4.286441 3.933058 31 32 33 34 35 31 C 0.000000 32 H 5.984678 0.000000 33 H 2.920097 4.162212 0.000000 34 H 4.430161 5.230857 5.159166 0.000000 35 H 2.810896 7.072284 4.524360 3.499511 0.000000 36 H 7.777691 9.189839 8.211970 5.276849 5.188195 37 H 9.161199 9.279828 9.285007 5.752546 6.831242 38 H 11.067639 10.178704 11.037786 7.127117 8.952536 39 H 9.445185 8.061900 9.741857 5.016691 8.070745 40 H 7.104325 6.899713 7.694436 2.719870 5.607873 41 H 3.369374 4.933598 4.638012 3.168969 4.498228 42 H 3.388689 7.164915 4.917049 6.929273 6.028534 43 H 2.136622 7.303997 3.795402 6.553453 4.553908 44 H 2.912122 5.169408 2.590121 3.586645 2.494552 45 H 4.138912 4.679902 3.748604 2.456925 3.187986 46 H 4.313967 7.396115 6.330644 2.595110 3.060731 47 H 4.468255 8.581933 6.729813 3.865681 2.512308 48 H 3.139406 7.661781 5.715929 3.690879 2.475813 36 37 38 39 40 36 H 0.000000 37 H 2.232712 0.000000 38 H 4.672955 2.455221 0.000000 39 H 6.326092 4.959136 4.305893 0.000000 40 H 4.797554 4.301047 4.958502 2.472345 0.000000 41 H 8.237945 8.917598 10.220764 7.419838 5.480826 42 H 11.050534 12.293896 13.995872 11.648718 9.527402 43 H 9.632183 11.168496 13.153635 11.560632 9.227203 44 H 5.668086 6.935357 8.905955 8.125630 5.889842 45 H 4.788956 5.591786 7.338236 6.450438 4.354443 46 H 5.856118 6.833558 8.401417 6.355287 4.041437 47 H 5.455452 6.915239 8.805922 7.534638 5.177198 48 H 6.740958 8.084786 9.887473 8.061671 5.689658 41 42 43 44 45 41 H 0.000000 42 H 4.290788 0.000000 43 H 4.954907 2.522278 0.000000 44 H 4.576822 6.132175 4.643562 0.000000 45 H 4.489974 7.181928 6.122479 1.771882 0.000000 46 H 3.502750 6.486193 6.154525 4.705377 4.368766 47 H 4.870667 6.912651 6.052865 4.829501 4.890697 48 H 3.489526 5.188332 4.655432 4.425293 4.772408 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772247 1.770103 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397847 0.0702822 0.0646468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4721530722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000535 -0.000266 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2981 2520. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2401 2230. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977409 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010552 -0.000037901 0.000010857 2 9 0.000001172 0.000003461 0.000004044 3 9 -0.000003621 -0.000001071 -0.000000833 4 8 -0.000055400 -0.000057462 0.000075524 5 7 -0.000135139 0.000204171 0.000167817 6 7 0.000035938 -0.000067407 -0.000116393 7 7 0.000002897 -0.000011809 -0.000015991 8 7 0.000013178 0.000027850 0.000004449 9 7 -0.010065338 0.006883065 -0.009584467 10 6 0.000005035 -0.000015646 -0.000021996 11 6 0.000002197 -0.000008428 -0.000020439 12 6 0.000016906 -0.000060954 -0.000098011 13 6 0.000031607 -0.000012995 0.000001835 14 6 -0.000031952 0.000012272 -0.000086958 15 6 -0.000026328 0.000000089 -0.000001045 16 6 0.000024972 0.000004843 0.000011863 17 6 -0.000016700 0.000003861 -0.000000358 18 6 0.000025923 -0.000011084 0.000002763 19 6 0.009797917 -0.006694763 0.009322179 20 6 -0.000041782 0.000028476 -0.000037214 21 6 0.000030804 -0.000033769 0.000074978 22 6 -0.000193112 0.000078933 0.000065844 23 6 0.000336126 -0.000230462 0.000322811 24 6 0.000042628 0.000030522 -0.000218660 25 6 0.000075374 -0.000034068 0.000023938 26 6 0.000102811 0.000002540 0.000009195 27 6 -0.000026051 -0.000041932 -0.000016236 28 6 -0.000001940 -0.000000529 -0.000000832 29 6 -0.000002100 0.000000404 0.000000392 30 6 -0.000003269 -0.000001474 0.000000042 31 6 0.000017389 0.000025636 0.000008751 32 1 -0.000001041 0.000002712 0.000001724 33 1 -0.000008046 0.000015645 0.000025041 34 1 0.000007367 0.000012104 0.000002220 35 1 0.000009395 0.000021644 0.000017970 36 1 0.000001242 0.000005295 0.000003852 37 1 0.000008148 -0.000007185 0.000006583 38 1 0.000003520 0.000002232 -0.000007657 39 1 -0.000006378 0.000002188 -0.000000103 40 1 0.000006699 -0.000005115 0.000004214 41 1 0.000002080 0.000005493 0.000001324 42 1 -0.000003300 -0.000001085 -0.000000465 43 1 -0.000001042 0.000001465 0.000001340 44 1 -0.000060535 -0.000092091 0.000038621 45 1 0.000094938 0.000051984 0.000012976 46 1 -0.000005664 -0.000004481 0.000006638 47 1 -0.000004684 0.000004204 -0.000004715 48 1 0.000007714 0.000000626 0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065338 RMS 0.001804416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510639 RMS 0.000962707 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316041 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56948 0.00000 0.00000 0.00000 0.00000 2.56948 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66520 0.00000 0.00000 0.00000 0.00000 2.66520 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54927 0.00000 0.00000 0.00000 0.00000 2.54928 R9 2.73369 -0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.50682 -0.00000 0.00000 -0.00000 -0.00000 2.50682 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50109 -0.00000 0.00000 -0.00001 -0.00001 2.50109 R13 2.47057 -0.00001 0.00000 -0.00004 -0.00004 2.47053 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92998 0.00000 0.00000 0.00001 0.00001 2.92999 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88794 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R25 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65283 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63721 -0.00000 0.00000 -0.00001 -0.00001 2.63720 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85572 0.00000 0.00000 0.00001 0.00001 1.85573 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12176 0.00000 0.00000 0.00001 0.00001 2.12177 A5 2.24212 -0.00001 0.00000 -0.00003 -0.00003 2.24209 A6 1.77568 -0.00000 0.00000 -0.00000 -0.00000 1.77568 A7 1.77906 0.00000 0.00000 0.00000 0.00000 1.77906 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14685 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13688 -0.00000 0.00000 -0.00001 -0.00001 2.13688 A14 2.21363 0.00000 0.00000 0.00001 0.00001 2.21364 A15 1.96408 0.00000 0.00000 0.00001 0.00001 1.96409 A16 1.88150 -0.00001 0.00000 -0.00002 -0.00002 1.88148 A17 1.88148 0.00001 0.00000 0.00003 0.00003 1.88152 A18 1.93301 0.00000 0.00000 0.00001 0.00001 1.93302 A19 1.90954 -0.00001 0.00000 -0.00002 -0.00002 1.90952 A20 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A21 1.91489 -0.00000 0.00000 -0.00000 -0.00000 1.91489 A22 1.92668 0.00000 0.00000 0.00001 0.00001 1.92669 A23 1.86511 -0.00000 0.00000 -0.00000 -0.00000 1.86511 A24 1.90589 -0.00000 0.00000 -0.00001 -0.00001 1.90588 A25 1.92080 0.00001 0.00000 0.00003 0.00003 1.92082 A26 1.93025 -0.00001 0.00000 -0.00002 -0.00002 1.93023 A27 1.93884 0.00000 0.00000 0.00001 0.00001 1.93885 A28 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A29 1.88132 -0.00000 0.00000 -0.00001 -0.00001 1.88130 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A32 1.88862 -0.00000 0.00000 -0.00001 -0.00001 1.88861 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14101 -0.00001 0.00000 -0.00003 -0.00003 2.14098 A41 2.15476 0.00000 0.00000 0.00001 0.00001 2.15478 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10151 0.00000 0.00000 0.00001 0.00001 2.10152 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99140 A46 2.08853 -0.00000 0.00000 -0.00001 -0.00001 2.08852 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20324 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09687 -0.00002 0.00000 -0.00006 -0.00006 2.09681 A50 2.07068 0.00004 0.00000 0.00013 0.00013 2.07081 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09712 0.00001 0.00000 0.00002 0.00002 2.09714 A53 2.07479 -0.00001 0.00000 -0.00004 -0.00004 2.07475 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09635 A58 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09755 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11070 A64 2.08068 0.00001 0.00000 0.00002 0.00002 2.08070 A65 2.09180 -0.00001 0.00000 -0.00004 -0.00004 2.09176 A66 2.10472 0.00000 0.00000 0.00001 0.00001 2.10473 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13639 A68 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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-0.00003 -0.00973 D11 -3.13369 -0.00001 0.00000 -0.00002 -0.00002 -3.13371 D12 -3.05225 0.00006 0.00000 0.00019 0.00019 -3.05207 D13 0.10694 0.00006 0.00000 0.00020 0.00020 0.10714 D14 -1.41836 0.00010 0.00000 0.00032 0.00032 -1.41804 D15 2.72816 0.00010 0.00000 0.00032 0.00032 2.72848 D16 0.68887 0.00010 0.00000 0.00032 0.00032 0.68920 D17 1.61377 0.00003 0.00000 0.00009 0.00009 1.61386 D18 -0.52289 0.00003 0.00000 0.00008 0.00008 -0.52281 D19 -2.56218 0.00003 0.00000 0.00009 0.00009 -2.56209 D20 -0.00383 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D21 3.12843 -0.00001 0.00000 -0.00002 -0.00002 3.12841 D22 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D23 -3.13374 0.00000 0.00000 0.00001 0.00001 -3.13373 D24 0.00672 0.00001 0.00000 0.00002 0.00002 0.00674 D25 3.12975 0.00000 0.00000 0.00001 0.00001 3.12976 D26 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D27 3.14015 0.00001 0.00000 0.00002 0.00002 3.14017 D28 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D29 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14153 D30 1.13497 0.00010 0.00000 0.00032 0.00032 1.13529 D31 -3.03443 0.00010 0.00000 0.00032 0.00032 -3.03411 D32 -0.91252 0.00010 0.00000 0.00031 0.00031 -0.91221 D33 -3.04086 0.00009 0.00000 0.00030 0.00030 -3.04055 D34 -0.92707 0.00009 0.00000 0.00030 0.00030 -0.92677 D35 1.19484 0.00009 0.00000 0.00029 0.00029 1.19513 D36 -0.95608 0.00009 0.00000 0.00029 0.00029 -0.95579 D37 1.15771 0.00009 0.00000 0.00029 0.00029 1.15800 D38 -3.00357 0.00009 0.00000 0.00028 0.00028 -3.00330 D39 -1.00644 0.00000 0.00000 0.00000 0.00000 -1.00643 D40 1.13239 0.00000 0.00000 0.00001 0.00001 1.13240 D41 -3.09164 0.00000 0.00000 0.00000 0.00000 -3.09163 D42 -3.11303 0.00000 0.00000 0.00001 0.00001 -3.11303 D43 -0.97421 0.00000 0.00000 0.00001 0.00001 -0.97420 D44 1.08495 0.00000 0.00000 0.00000 0.00000 1.08496 D45 1.05398 -0.00000 0.00000 -0.00001 -0.00001 1.05397 D46 -3.09038 0.00000 0.00000 0.00000 0.00000 -3.09038 D47 -1.03122 -0.00000 0.00000 -0.00001 -0.00001 -1.03123 D48 -0.00642 0.00003 0.00000 0.00010 0.00010 -0.00632 D49 -3.11557 0.00003 0.00000 0.00009 0.00009 -3.11547 D50 2.07177 0.00004 0.00000 0.00011 0.00011 2.07188 D51 -1.03738 0.00003 0.00000 0.00011 0.00011 -1.03727 D52 -2.10409 0.00003 0.00000 0.00011 0.00011 -2.10399 D53 1.06995 0.00003 0.00000 0.00010 0.00010 1.07004 D54 1.01867 0.00001 0.00000 0.00003 0.00003 1.01870 D55 3.11510 0.00001 0.00000 0.00003 0.00003 3.11513 D56 -1.07434 0.00001 0.00000 0.00003 0.00003 -1.07431 D57 -1.12175 0.00000 0.00000 0.00001 0.00001 -1.12174 D58 0.97468 0.00000 0.00000 0.00001 0.00001 0.97469 D59 3.06843 0.00000 0.00000 0.00001 0.00001 3.06843 D60 3.09021 0.00001 0.00000 0.00002 0.00002 3.09023 D61 -1.09655 0.00001 0.00000 0.00002 0.00002 -1.09653 D62 0.99719 0.00001 0.00000 0.00002 0.00002 0.99721 D63 2.26988 0.00003 0.00000 0.00009 0.00009 2.26998 D64 -0.87506 0.00002 0.00000 0.00007 0.00007 -0.87499 D65 -1.86547 0.00003 0.00000 0.00011 0.00011 -1.86536 D66 1.27277 0.00003 0.00000 0.00008 0.00008 1.27286 D67 0.21521 0.00003 0.00000 0.00011 0.00011 0.21532 D68 -2.92972 0.00003 0.00000 0.00008 0.00008 -2.92964 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D71 3.11534 0.00000 0.00000 0.00001 0.00001 3.11535 D72 -0.01731 0.00000 0.00000 0.00001 0.00001 -0.01731 D73 3.00812 0.00000 0.00000 0.00001 0.00001 3.00814 D74 -0.13426 0.00001 0.00000 0.00002 0.00002 -0.13424 D75 -0.14286 0.00001 0.00000 0.00002 0.00002 -0.14284 D76 2.99794 0.00001 0.00000 0.00002 0.00002 2.99796 D77 3.13651 0.00000 0.00000 0.00001 0.00001 3.13652 D78 -0.01596 0.00000 0.00000 0.00001 0.00001 -0.01595 D79 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D80 3.12642 0.00000 0.00000 0.00000 0.00000 3.12642 D81 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D82 -0.00267 -0.00000 0.00000 -0.00001 -0.00001 -0.00268 D83 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D84 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D85 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D87 -3.12805 -0.00000 0.00000 -0.00000 -0.00000 -3.12805 D88 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D89 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D93 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14145 D94 0.00224 0.00000 0.00000 0.00000 0.00000 0.00225 D95 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11623 -0.00000 0.00000 -0.00001 -0.00001 -3.11624 D102 0.02288 -0.00001 0.00000 -0.00002 -0.00002 0.02286 D103 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D104 3.13374 -0.00000 0.00000 -0.00001 -0.00001 3.13373 D105 -0.00112 0.00001 0.00000 0.00002 0.00002 -0.00110 D106 3.11619 0.00000 0.00000 0.00001 0.00001 3.11620 D107 -3.11137 0.00000 0.00000 0.00001 0.00001 -3.11137 D108 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00262 0.00000 0.00000 0.00001 0.00001 0.00263 D112 -3.13788 0.00000 0.00000 0.00001 0.00001 -3.13788 D113 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D118 3.13416 -0.00000 0.00000 -0.00001 -0.00001 3.13416 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D121 3.11554 -0.00000 0.00000 -0.00001 -0.00001 3.11553 D122 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D123 -0.02104 -0.00000 0.00000 -0.00000 -0.00000 -0.02105 D124 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031833 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-8.978386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898244 8.115416 6.742952 2 9 0 -1.886659 10.878468 2.937475 3 9 0 2.409898 9.408621 -0.036210 4 8 0 1.159028 8.358642 4.469061 5 7 0 1.096554 11.266015 4.973316 6 7 0 2.330309 11.020624 5.487008 7 7 0 2.359402 12.876566 4.169219 8 7 0 -0.470054 7.313505 6.521845 9 7 0 3.577610 4.000838 12.052230 10 6 0 3.039585 12.017049 4.973383 11 6 0 1.139184 12.364431 4.191323 12 6 0 -0.007662 10.356383 5.187643 13 6 0 0.019287 9.149474 4.214690 14 6 0 -1.282807 8.305802 4.405938 15 6 0 -1.282460 7.079650 3.493779 16 6 0 -1.426807 7.885568 5.838822 17 6 0 -2.152491 7.393493 8.104636 18 6 0 -0.858137 7.030048 7.814414 19 6 0 2.831373 4.510899 11.341439 20 6 0 0.085589 6.386638 8.729382 21 6 0 -0.215701 6.226682 10.091773 22 6 0 0.677628 5.612391 10.950914 23 6 0 1.907729 5.141936 10.461890 24 6 0 2.221967 5.299027 9.103014 25 6 0 1.318597 5.914170 8.252767 26 6 0 0.133374 9.638763 2.780403 27 6 0 1.232472 9.286857 1.995024 28 6 0 1.337034 9.765871 0.698094 29 6 0 0.383306 10.596877 0.130245 30 6 0 -0.714506 10.959132 0.903495 31 6 0 -0.816712 10.479676 2.199239 32 1 0 4.091479 12.128485 5.198667 33 1 0 0.264845 12.749620 3.683717 34 1 0 0.998016 7.911767 5.319956 35 1 0 -2.134571 8.942740 4.149179 36 1 0 -2.703087 7.264124 9.025239 37 1 0 -1.155934 6.595479 10.489239 38 1 0 0.435140 5.496228 12.001710 39 1 0 3.171200 4.935839 8.723733 40 1 0 1.559368 6.030009 7.201667 41 1 0 2.000285 8.642466 2.403823 42 1 0 0.500496 10.951402 -0.887122 43 1 0 -1.488638 11.611564 0.516236 44 1 0 -0.934032 10.923510 5.075125 45 1 0 0.052585 9.994522 6.216668 46 1 0 -0.409699 6.454895 3.698017 47 1 0 -2.182002 6.480651 3.651625 48 1 0 -1.252496 7.380198 2.443281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810345 0.000000 3 F 8.706652 5.428043 0.000000 4 O 4.657381 4.239279 4.792140 0.000000 5 N 5.386677 3.632410 5.501831 2.951439 0.000000 6 N 6.111906 4.929822 5.754201 3.081276 1.358767 7 N 7.545561 4.851662 5.451131 4.684275 2.198916 8 N 2.566721 5.250089 7.462689 2.821372 4.524879 9 N 9.330319 12.658546 13.294287 9.074384 10.442674 10 C 7.322017 5.450612 5.682995 4.144246 2.083128 11 C 6.392634 3.596658 5.312585 4.015455 1.349019 12 C 3.974467 2.977660 5.833651 2.422498 1.446602 13 C 3.996670 2.872860 4.883884 1.410365 2.493143 14 C 2.847370 3.023182 5.880898 2.443223 3.840070 15 C 3.773685 3.886585 5.614128 2.923673 5.037300 16 C 1.742243 4.193653 7.180250 2.964218 4.306259 17 C 1.712163 6.238210 9.547226 5.011495 5.946249 18 C 2.547173 6.297041 8.830060 4.126197 5.462240 19 C 8.183344 11.551293 12.394201 8.051797 9.444266 20 C 3.979678 7.590289 9.558787 4.815745 6.240064 21 C 4.688065 8.695700 10.935930 6.168470 7.301746 22 C 6.062914 9.925842 11.752830 7.056065 8.238363 23 C 6.765313 10.194214 11.343143 6.842642 8.263582 24 C 6.302261 9.274958 10.022450 5.653725 7.343426 25 C 4.990668 7.947971 9.061417 4.507475 6.280632 26 C 5.216617 2.375304 3.628889 2.354197 2.895606 27 C 6.401399 3.626350 2.350972 2.643452 3.578514 28 C 7.563193 4.079815 1.348283 4.028917 4.537156 29 C 7.788076 3.621129 2.355150 4.943356 4.940831 30 C 6.852350 2.348941 3.612344 4.794366 4.465150 31 C 5.528819 1.359710 4.068833 3.681634 3.460408 32 H 8.206447 6.512578 6.134274 4.831491 3.124775 33 H 6.390611 2.947382 5.440715 4.549398 2.134453 34 H 4.152979 4.774817 5.737813 0.974497 3.373551 35 H 2.827600 2.297114 6.195702 3.360252 4.064109 36 H 2.443689 7.126774 10.623151 6.072286 6.846202 37 H 4.402331 8.712468 11.463595 6.686578 7.570535 38 H 6.754711 10.794425 12.810855 8.090625 9.117358 39 H 7.132415 9.714811 9.865190 5.819506 7.644665 40 H 4.942635 7.318879 8.032763 3.612469 5.709247 41 H 6.565167 4.515841 2.590084 2.247995 3.781803 42 H 8.821128 4.509032 2.598083 5.987051 5.899069 43 H 7.278876 2.560908 4.511844 5.763373 5.164125 44 H 3.811190 2.340743 6.293052 3.365526 2.061784 45 H 3.537712 3.910900 6.708106 2.637129 2.062156 46 H 4.268702 4.725233 5.533450 2.584505 5.200198 47 H 3.569561 4.465202 6.577133 3.918870 5.949412 48 H 4.662211 3.589468 4.865748 3.297968 5.197950 6 7 8 9 10 6 N 0.000000 7 N 2.276385 0.000000 8 N 4.759796 6.669956 0.000000 9 N 9.692023 11.933333 7.611997 0.000000 10 C 1.326554 1.359447 6.069484 10.707903 0.000000 11 C 2.214361 1.323519 5.790755 11.734116 2.084183 12 C 2.448865 3.604372 3.354551 10.018467 3.476986 13 C 3.234319 4.401070 2.988846 10.029813 4.233297 14 C 4.646889 5.849240 2.474324 10.031059 5.725245 15 C 5.705817 6.879216 3.143863 10.312442 6.726605 16 C 4.905942 6.483287 1.307346 8.873655 6.145468 17 C 6.332737 8.118422 2.311325 7.741296 7.624938 18 C 5.613173 7.604063 1.379019 6.841860 6.937858 19 C 8.769376 11.029409 6.479391 1.149894 9.845698 20 C 6.084866 8.251332 2.457853 5.378435 7.384792 21 C 7.118140 9.269777 3.740357 4.815286 8.385891 22 C 7.863499 10.079086 4.881354 3.495697 9.073553 23 C 7.712782 9.981293 5.088568 2.572895 8.869723 24 C 6.769337 9.043247 4.238813 3.495845 7.928063 25 C 5.894816 8.138402 2.855434 4.816627 7.138718 26 C 3.749903 4.167419 4.446272 11.384891 4.348732 27 C 4.050327 4.345470 5.223487 11.601253 4.426086 28 C 5.049227 4.771831 6.572347 12.929509 5.122946 29 C 5.715356 5.041354 7.236112 13.994465 5.703393 30 C 5.503024 4.877542 6.701956 13.825137 5.637054 31 C 4.583208 4.440001 5.369333 12.584389 4.993038 32 H 2.100528 2.149297 6.763314 10.643967 1.081505 33 H 3.241516 2.153832 6.176277 12.551797 3.146280 34 H 3.386430 5.275111 1.989393 8.202023 4.597984 35 H 5.103190 5.972536 3.324841 10.932045 6.074750 36 H 7.208707 8.983831 3.354975 7.697978 8.484464 37 H 7.533798 9.578741 4.089769 5.619745 8.798890 38 H 8.749398 10.932524 5.843868 3.480497 9.934869 39 H 6.943205 9.190090 4.874458 3.481133 8.014112 40 H 5.332977 7.530679 2.495610 5.631945 6.557511 41 H 3.907760 4.601434 4.982652 10.822404 4.366990 42 H 6.631934 5.720872 8.310780 15.006859 6.475191 43 H 6.296200 5.454533 7.455076 14.719687 6.366741 44 H 3.291656 3.934692 3.916683 10.814725 4.122598 45 H 2.602559 4.221330 2.748479 9.077655 3.815566 46 H 5.617296 7.009123 2.952093 9.576738 6.667959 47 H 6.658900 7.861297 3.444209 10.482975 7.724230 48 H 5.945879 6.799612 4.153474 11.273061 6.806157 11 12 13 14 15 11 C 0.000000 12 C 2.517968 0.000000 13 C 3.404507 1.550482 0.000000 14 C 4.731234 2.538098 1.563268 0.000000 15 C 5.854899 3.902726 2.549202 1.528229 0.000000 16 C 5.418374 2.922830 2.515244 1.500162 2.483861 17 C 7.131576 4.678447 4.788713 3.907560 4.702708 18 C 6.750683 4.322932 4.268472 3.664096 4.341705 19 C 10.754796 8.949805 8.956269 8.912291 9.225393 20 C 7.578790 5.320855 5.293402 4.924212 5.455581 21 C 8.621079 6.414687 6.567956 6.147371 6.737882 22 C 9.565310 7.496024 7.636824 7.344009 7.848800 23 C 9.595578 7.660083 7.658596 7.540830 7.904848 24 C 8.672778 6.773347 6.601020 6.586855 6.849464 25 C 7.624526 5.557626 5.334929 5.223533 5.547235 26 C 3.229801 2.515884 1.519736 2.534703 3.010407 27 C 3.782049 3.588124 2.533300 3.619614 3.666458 28 C 4.358245 4.723659 3.805633 4.769012 4.679037 29 C 4.493100 5.078186 4.348583 5.128988 5.143834 30 C 4.027511 4.383704 3.844129 4.430603 4.699205 31 C 3.368417 3.098439 2.555460 3.132490 3.667824 32 H 3.128332 4.465806 5.140571 6.642611 7.568131 33 H 1.081897 2.839654 3.647367 4.760709 5.880374 34 H 4.595646 2.646704 1.926511 2.488543 3.037748 35 H 4.735739 2.756908 2.164748 1.094129 2.150987 36 H 8.008928 5.617342 5.840141 4.943706 5.713953 37 H 8.843762 6.600746 6.875609 6.320431 7.013337 38 H 10.424493 8.381449 8.611436 8.278936 8.822826 39 H 8.936208 7.210506 6.929700 7.059616 7.196071 40 H 7.025926 5.022887 4.585296 4.590565 4.788128 41 H 4.217781 3.836537 2.731419 3.860117 3.795631 42 H 5.309913 6.124953 5.432034 6.180280 6.112421 43 H 4.580231 5.058736 4.691938 5.108837 5.426465 44 H 2.674993 1.091996 2.190062 2.724307 4.171009 45 H 3.301392 1.092459 2.173277 2.813146 4.206299 46 H 6.129030 4.195501 2.777001 2.165485 1.092586 47 H 6.777937 4.701958 3.505044 2.169958 1.092195 48 H 5.798135 4.235424 2.808142 2.170181 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226716 1.375382 0.000000 19 C 7.732999 6.604933 5.691968 0.000000 20 C 3.590191 2.532404 1.463476 4.228542 0.000000 21 C 4.722952 3.010202 2.498897 3.713521 1.404447 22 C 5.977413 4.391264 3.769079 2.450390 2.425937 23 C 6.326089 5.206875 4.268971 1.423001 2.805541 24 C 5.537030 4.951710 3.760847 2.450115 2.426234 25 C 4.153406 3.776082 2.485057 3.714506 1.403815 26 C 3.855098 6.214006 5.755845 10.337578 6.780041 27 C 4.879565 7.236723 6.582487 10.617049 7.421468 28 C 6.132001 8.524191 7.933821 11.963635 8.802665 29 C 6.573854 8.960070 8.562121 12.989343 9.579140 30 C 5.857613 8.163212 7.951047 12.771204 9.099031 31 C 4.510895 6.795774 6.590284 11.511501 7.759503 32 H 6.990252 8.357749 7.571981 9.866566 7.841040 33 H 5.582577 7.353648 7.144036 11.537083 8.122710 34 H 2.479854 4.236596 3.231881 7.154394 3.844831 35 H 2.115049 4.248073 4.326849 9.799511 5.695702 36 H 3.488315 1.080463 2.219173 6.601157 2.938406 37 H 4.833641 2.704863 2.726210 4.579337 2.163813 38 H 6.867094 5.048033 4.643125 2.673717 3.409273 39 H 6.177805 5.896188 4.631213 2.673657 3.409669 40 H 3.770634 4.056149 2.686981 4.589488 2.152469 41 H 4.910914 7.162734 6.328110 9.881373 6.983375 42 H 7.638858 10.027401 9.640521 14.016090 10.652998 43 H 6.497445 8.707275 8.640094 13.647965 9.860721 44 H 3.170986 4.808700 4.761146 9.724533 5.914087 45 H 2.603662 3.897709 3.488598 8.003440 4.396777 46 H 2.768461 4.830796 4.180505 8.526756 5.056145 47 H 2.707017 4.545708 4.402644 9.388668 5.561873 48 H 3.437366 5.732462 5.396962 10.202357 6.503284 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789340 2.428562 1.403555 0.000000 25 C 2.415301 2.789607 2.413223 1.384702 0.000000 26 C 8.075908 9.124973 9.076069 7.948015 6.724888 27 C 8.776060 9.696263 9.451146 8.210081 7.109275 28 C 10.157660 11.081811 10.818419 9.559210 8.479919 29 C 10.894470 11.917156 11.782323 10.581044 9.422202 30 C 10.347432 11.466312 11.492555 10.387097 9.143137 31 C 8.985615 10.124986 10.207128 9.150673 7.877093 32 H 8.793496 9.338212 9.015661 8.085821 7.458828 33 H 9.156573 10.194243 10.320831 9.418623 8.289149 34 H 5.204120 6.090769 5.910924 4.757730 3.562941 35 H 6.809806 8.078569 8.404559 7.536349 6.159224 36 H 2.898425 4.226781 5.275156 5.303189 4.311963 37 H 1.085369 2.131092 3.391101 3.874612 3.404304 38 H 2.145930 1.084650 2.159881 3.410876 3.874241 39 H 3.874134 3.411152 2.158709 1.084806 2.147342 40 H 3.397391 3.874109 3.396923 2.142077 1.084528 41 H 8.357703 9.164254 8.786053 7.490454 6.489873 42 H 11.973808 12.987514 12.826936 11.606707 10.468074 43 H 11.059306 12.229689 12.341290 11.284923 10.009734 44 H 6.909627 8.082717 8.397585 7.603883 6.345489 45 H 5.411565 6.481268 6.709028 5.923250 4.732627 46 H 6.400768 7.382181 7.269409 6.121740 4.901545 47 H 6.738423 7.887393 8.055915 7.106956 5.809097 48 H 7.804164 8.901143 8.904771 7.794564 6.519961 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408519 1.386512 0.000000 29 C 2.829097 2.432002 1.386586 0.000000 30 C 2.446438 2.789025 2.382200 1.390804 0.000000 31 C 1.395547 2.379848 2.720583 2.394685 1.385380 32 H 5.264344 5.148990 5.781355 6.464153 6.550831 33 H 3.242020 3.972243 4.355030 4.156381 3.448857 34 H 3.190525 3.605692 4.991417 5.875439 5.632433 35 H 2.738900 4.011955 4.963827 5.022720 4.076382 36 H 7.258264 8.306864 9.587630 9.987692 9.141678 37 H 8.387493 9.224949 10.589277 11.211120 10.541481 38 H 10.113563 10.730255 12.116724 12.920952 12.423179 39 H 8.165112 8.244122 9.544855 10.661508 10.608247 40 H 5.882528 6.150045 7.503503 8.499672 8.314670 41 H 2.149367 1.082541 2.147429 3.406391 3.871436 42 H 3.912613 3.407824 2.148997 1.083724 2.163931 43 H 3.413110 3.872404 3.379952 2.163968 1.083936 44 H 2.838253 4.106020 5.065202 5.127759 4.177555 45 H 3.455576 4.440180 5.670692 6.125092 5.454238 46 H 3.357671 3.690111 4.797205 5.523936 5.309465 47 H 4.011691 4.719931 5.647976 5.993684 5.455508 48 H 2.671217 3.164071 3.929730 4.286375 3.933083 31 32 33 34 35 31 C 0.000000 32 H 5.983768 0.000000 33 H 2.919947 4.162212 0.000000 34 H 4.430155 5.231150 5.159423 0.000000 35 H 2.810906 7.072065 4.523958 3.499532 0.000000 36 H 7.777690 9.190800 8.211647 5.277000 5.188152 37 H 9.161122 9.281145 9.284783 5.752704 6.831085 38 H 11.067535 10.180228 11.037649 7.127236 8.952323 39 H 9.444924 8.062702 9.741860 5.016430 8.070502 40 H 7.104195 6.900363 7.694474 2.719736 5.607750 41 H 3.369372 4.933211 4.638814 3.168959 4.498163 42 H 3.388685 7.163624 4.917489 6.929266 6.028486 43 H 2.136622 7.302745 3.795104 6.553448 4.553914 44 H 2.912298 5.169429 2.589981 3.586551 2.494418 45 H 4.138936 4.680042 3.748528 2.456787 3.188167 46 H 4.314030 7.396092 6.330780 2.595154 3.060735 47 H 4.468293 8.581838 6.729641 3.865739 2.512308 48 H 3.139463 7.661361 5.715917 3.690885 2.475820 36 37 38 39 40 36 H 0.000000 37 H 2.232502 0.000000 38 H 4.672612 2.455084 0.000000 39 H 6.326062 4.959385 4.306413 0.000000 40 H 4.797601 4.301249 4.958752 2.472225 0.000000 41 H 8.238003 8.917726 10.220955 7.419662 5.480753 42 H 11.050515 12.293877 13.995899 11.648528 9.527320 43 H 9.632147 11.168374 13.153493 11.560381 9.227084 44 H 5.667809 6.934963 8.905481 8.125114 5.889446 45 H 4.789246 5.591858 7.338100 6.449915 4.354076 46 H 5.856088 6.833544 8.401435 6.355170 4.041449 47 H 5.455372 6.915126 8.805818 7.534554 5.177231 48 H 6.740910 8.084711 9.887418 8.061517 5.689625 41 42 43 44 45 41 H 0.000000 42 H 4.290789 0.000000 43 H 4.954908 2.522278 0.000000 44 H 4.577034 6.132459 4.643757 0.000000 45 H 4.489920 7.181927 6.122509 1.771878 0.000000 46 H 3.502632 6.486180 6.154598 4.705302 4.368783 47 H 4.870522 6.912571 6.052908 4.829367 4.890820 48 H 3.489336 5.188262 4.655505 4.425278 4.772460 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399496 0.0703306 0.0646983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3597205018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000486 0.000194 -0.000274 Rot= 1.000000 0.000002 0.000017 0.000015 Ang= 0.00 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2353 100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2314 855. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902838 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011584 -0.000005864 -0.000066679 2 9 0.000000758 0.000006133 0.000002769 3 9 -0.000000959 -0.000001775 -0.000003068 4 8 -0.000048017 -0.000051490 0.000064281 5 7 -0.000133421 0.000204348 0.000164095 6 7 0.000033653 -0.000066121 -0.000117094 7 7 0.000006982 -0.000010064 -0.000015825 8 7 0.000001481 0.000034632 0.000028611 9 7 0.030591360 -0.020907559 0.029114545 10 6 0.000005727 -0.000013325 -0.000023172 11 6 0.000001306 -0.000010552 -0.000017214 12 6 0.000014529 -0.000064308 -0.000095555 13 6 0.000021792 -0.000020323 0.000001563 14 6 -0.000030347 0.000007665 -0.000082610 15 6 -0.000023888 0.000009020 -0.000004826 16 6 -0.000043598 0.000039757 -0.000011919 17 6 0.000050817 -0.000025067 0.000000316 18 6 -0.000075645 0.000025348 -0.000009352 19 6 -0.029754851 0.020341904 -0.028325455 20 6 0.000133581 -0.000081895 0.000115331 21 6 -0.000089390 0.000095208 -0.000228958 22 6 0.000597638 -0.000235653 -0.000199206 23 6 -0.001013787 0.000696976 -0.000983880 24 6 -0.000121766 -0.000090113 0.000662055 25 6 -0.000218566 0.000120584 -0.000069836 26 6 0.000106558 0.000004092 0.000013124 27 6 -0.000026692 -0.000039930 -0.000017811 28 6 -0.000004893 0.000000403 0.000000278 29 6 -0.000000692 -0.000000145 -0.000000580 30 6 -0.000004487 -0.000001016 0.000000345 31 6 0.000017646 0.000024205 0.000008221 32 1 -0.000000706 0.000002893 0.000001511 33 1 -0.000007871 0.000015302 0.000025041 34 1 -0.000004943 0.000004038 0.000016626 35 1 0.000009602 0.000021691 0.000014914 36 1 0.000008132 0.000002299 -0.000000054 37 1 -0.000020200 0.000012572 -0.000018033 38 1 0.000001391 -0.000004521 0.000024005 39 1 0.000023151 -0.000009406 -0.000005376 40 1 -0.000018373 0.000010538 -0.000014981 41 1 0.000001990 0.000005227 0.000002472 42 1 -0.000003199 -0.000001037 -0.000000685 43 1 -0.000001151 0.000001644 0.000001050 44 1 -0.000060765 -0.000092736 0.000038568 45 1 0.000093828 0.000049664 0.000011859 46 1 -0.000004980 -0.000005145 0.000006739 47 1 -0.000005566 0.000004598 -0.000003203 48 1 0.000008409 -0.000002693 -0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.030591360 RMS 0.005480942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122362 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314907 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56948 0.00000 0.00000 0.00000 0.00000 2.56948 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66520 -0.00000 0.00000 -0.00000 -0.00000 2.66520 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54928 0.00000 0.00000 0.00000 0.00000 2.54928 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.50682 0.00000 0.00000 0.00000 0.00000 2.50683 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.47053 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92999 0.00000 0.00000 0.00000 0.00000 2.92999 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R25 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65283 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63720 0.00000 0.00000 0.00000 0.00000 2.63720 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85573 -0.00001 0.00000 -0.00001 -0.00001 1.85572 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12177 0.00001 0.00000 0.00001 0.00001 2.12178 A5 2.24209 -0.00001 0.00000 -0.00001 -0.00001 2.24208 A6 1.77568 0.00000 0.00000 0.00000 0.00000 1.77568 A7 1.77906 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13688 -0.00000 0.00000 -0.00000 -0.00000 2.13687 A14 2.21364 0.00000 0.00000 0.00000 0.00000 2.21364 A15 1.96409 0.00001 0.00000 0.00001 0.00001 1.96409 A16 1.88148 -0.00001 0.00000 -0.00001 -0.00001 1.88147 A17 1.88152 0.00001 0.00000 0.00001 0.00001 1.88153 A18 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A19 1.90952 -0.00001 0.00000 -0.00001 -0.00001 1.90951 A20 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A21 1.91489 0.00000 0.00000 0.00000 0.00000 1.91489 A22 1.92669 -0.00001 0.00000 -0.00001 -0.00001 1.92668 A23 1.86511 -0.00000 0.00000 -0.00000 -0.00000 1.86511 A24 1.90588 -0.00001 0.00000 -0.00001 -0.00001 1.90587 A25 1.92082 0.00001 0.00000 0.00001 0.00001 1.92083 A26 1.93023 0.00001 0.00000 0.00001 0.00001 1.93024 A27 1.93885 0.00000 0.00000 0.00001 0.00001 1.93885 A28 1.92622 -0.00001 0.00000 -0.00002 -0.00002 1.92620 A29 1.88130 0.00000 0.00000 0.00000 0.00000 1.88131 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90411 A32 1.88861 0.00000 0.00000 0.00000 0.00000 1.88861 A33 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14098 0.00002 0.00000 0.00002 0.00002 2.14100 A41 2.15478 -0.00001 0.00000 -0.00001 -0.00001 2.15477 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20324 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09681 0.00006 0.00000 0.00006 0.00006 2.09687 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09635 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11070 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09176 0.00003 0.00000 0.00004 0.00004 2.09180 A66 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A81 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 A82 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05370 A83 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 3.13838 -0.00001 0.00000 -0.00001 -0.00001 3.13838 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12072 -0.00000 0.00000 -0.00000 -0.00000 -3.12072 D5 1.24557 -0.00001 0.00000 -0.00001 -0.00001 1.24556 D6 -0.85563 -0.00000 0.00000 -0.00000 -0.00000 -0.85563 D7 -2.95557 -0.00000 0.00000 -0.00000 -0.00000 -2.95558 D8 0.00787 0.00001 0.00000 0.00001 0.00001 0.00788 D9 3.05827 -0.00005 0.00000 -0.00006 -0.00006 3.05821 D10 -0.00973 -0.00001 0.00000 -0.00001 -0.00001 -0.00974 D11 -3.13371 -0.00001 0.00000 -0.00001 -0.00001 -3.13372 D12 -3.05207 0.00006 0.00000 0.00006 0.00006 -3.05201 D13 0.10714 0.00006 0.00000 0.00006 0.00006 0.10720 D14 -1.41804 0.00010 0.00000 0.00011 0.00011 -1.41793 D15 2.72848 0.00010 0.00000 0.00011 0.00011 2.72859 D16 0.68920 0.00010 0.00000 0.00011 0.00011 0.68930 D17 1.61386 0.00003 0.00000 0.00003 0.00003 1.61389 D18 -0.52281 0.00003 0.00000 0.00003 0.00003 -0.52278 D19 -2.56209 0.00003 0.00000 0.00003 0.00003 -2.56207 D20 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D21 3.12841 -0.00001 0.00000 -0.00001 -0.00001 3.12840 D22 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D24 0.00674 0.00001 0.00000 0.00001 0.00001 0.00674 D25 3.12976 0.00000 0.00000 0.00000 0.00000 3.12976 D26 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D27 3.14017 0.00001 0.00000 0.00001 0.00001 3.14018 D28 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D29 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D30 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0.00003 0.00003 -0.00629 D49 -3.11547 0.00003 0.00000 0.00003 0.00003 -3.11545 D50 2.07188 0.00004 0.00000 0.00004 0.00004 2.07192 D51 -1.03727 0.00003 0.00000 0.00004 0.00004 -1.03724 D52 -2.10399 0.00003 0.00000 0.00004 0.00004 -2.10395 D53 1.07004 0.00003 0.00000 0.00003 0.00003 1.07008 D54 1.01870 0.00000 0.00000 0.00000 0.00000 1.01870 D55 3.11513 0.00000 0.00000 0.00000 0.00000 3.11513 D56 -1.07431 0.00000 0.00000 0.00000 0.00000 -1.07431 D57 -1.12174 0.00001 0.00000 0.00001 0.00001 -1.12173 D58 0.97469 0.00001 0.00000 0.00001 0.00001 0.97470 D59 3.06843 0.00001 0.00000 0.00001 0.00001 3.06844 D60 3.09023 0.00001 0.00000 0.00001 0.00001 3.09023 D61 -1.09653 0.00000 0.00000 0.00000 0.00000 -1.09653 D62 0.99721 0.00000 0.00000 0.00001 0.00001 0.99722 D63 2.26998 0.00003 0.00000 0.00003 0.00003 2.27001 D64 -0.87499 0.00002 0.00000 0.00002 0.00002 -0.87496 D65 -1.86536 0.00003 0.00000 0.00003 0.00003 -1.86533 D66 1.27286 0.00003 0.00000 0.00003 0.00003 1.27288 D67 0.21532 0.00003 0.00000 0.00004 0.00004 0.21535 D68 -2.92964 0.00003 0.00000 0.00003 0.00003 -2.92961 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D71 3.11535 0.00000 0.00000 0.00000 0.00000 3.11535 D72 -0.01731 0.00000 0.00000 0.00000 0.00000 -0.01731 D73 3.00814 0.00000 0.00000 0.00000 0.00000 3.00814 D74 -0.13424 0.00000 0.00000 0.00000 0.00000 -0.13424 D75 -0.14284 0.00000 0.00000 0.00000 0.00000 -0.14284 D76 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 D77 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D78 -0.01595 0.00000 0.00000 0.00000 0.00000 -0.01595 D79 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D80 3.12642 0.00000 0.00000 0.00000 0.00000 3.12642 D81 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D82 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D83 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D84 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D85 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D86 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D87 -3.12805 -0.00000 0.00000 -0.00000 -0.00000 -3.12805 D88 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D89 3.14005 0.00000 0.00000 0.00000 0.00000 3.14006 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D92 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11624 -0.00000 0.00000 -0.00000 -0.00000 -3.11625 D102 0.02286 -0.00001 0.00000 -0.00001 -0.00001 0.02286 D103 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D104 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D105 -0.00110 0.00001 0.00000 0.00001 0.00001 -0.00110 D106 3.11620 0.00000 0.00000 0.00000 0.00000 3.11620 D107 -3.11137 0.00000 0.00000 0.00000 0.00000 -3.11136 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D112 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13787 D113 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D118 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D121 3.11553 -0.00000 0.00000 -0.00000 -0.00000 3.11553 D122 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D123 -0.02105 -0.00000 0.00000 -0.00000 -0.00000 -0.02105 D124 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13867 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031556 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.486072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898827 8.115900 6.742310 2 9 0 -1.886613 10.878972 2.936895 3 9 0 2.410065 9.408577 -0.036348 4 8 0 1.158638 8.358801 4.468807 5 7 0 1.096280 11.266263 4.972982 6 7 0 2.330048 11.020799 5.486604 7 7 0 2.359167 12.876781 4.168873 8 7 0 -0.470675 7.313859 6.521434 9 7 0 3.594309 3.988849 12.068856 10 6 0 3.039347 12.017209 4.972978 11 6 0 1.138927 12.364699 4.191015 12 6 0 -0.007956 10.356645 5.187268 13 6 0 0.018997 9.149737 4.214313 14 6 0 -1.283185 8.306183 4.405430 15 6 0 -1.282861 7.080028 3.493275 16 6 0 -1.427349 7.885978 5.838307 17 6 0 -2.153194 7.393925 8.104077 18 6 0 -0.858844 7.030409 7.813987 19 6 0 2.830928 4.510698 11.341719 20 6 0 0.084841 6.386924 8.729057 21 6 0 -0.216435 6.226942 10.091345 22 6 0 0.676985 5.612531 10.950525 23 6 0 1.906877 5.142103 10.461700 24 6 0 2.221092 5.299185 9.103098 25 6 0 1.317789 5.914414 8.252631 26 6 0 0.133283 9.639013 2.780036 27 6 0 1.232417 9.286970 1.994768 28 6 0 1.337169 9.765963 0.697846 29 6 0 0.383602 10.597082 0.129895 30 6 0 -0.714244 10.959477 0.903033 31 6 0 -0.816641 10.480040 2.198770 32 1 0 4.091256 12.128592 5.198220 33 1 0 0.264582 12.749939 3.683461 34 1 0 0.997482 7.911947 5.319694 35 1 0 -2.134870 8.943193 4.148584 36 1 0 -2.703869 7.264588 9.024634 37 1 0 -1.156671 6.595760 10.488807 38 1 0 0.434460 5.496352 12.001324 39 1 0 3.170351 4.935946 8.723893 40 1 0 1.558676 6.030225 7.201548 41 1 0 2.000111 8.642489 2.403650 42 1 0 0.500938 10.951587 -0.887462 43 1 0 -1.488257 11.612003 0.515693 44 1 0 -0.934309 10.923794 5.074723 45 1 0 0.052243 9.994769 6.216291 46 1 0 -0.410177 6.455193 3.697603 47 1 0 -2.182474 6.481113 3.651036 48 1 0 -1.252765 7.380564 2.442775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810439 0.000000 3 F 8.706639 5.428045 0.000000 4 O 4.657343 4.239288 4.792131 0.000000 5 N 5.386668 3.632257 5.501855 2.951511 0.000000 6 N 6.111986 4.929642 5.754013 3.081290 1.358766 7 N 7.545533 4.851356 5.451139 4.684375 2.198919 8 N 2.566706 5.250127 7.462642 2.821320 4.524881 9 N 9.357642 12.684913 13.315850 9.098886 10.466725 10 C 7.322067 5.450349 5.682809 4.144298 2.083130 11 C 6.392562 3.596400 5.312725 4.015566 1.349019 12 C 3.974447 2.977642 5.833681 2.422501 1.446603 13 C 3.996660 2.872873 4.883884 1.410365 2.493150 14 C 2.847370 3.023238 5.880881 2.443212 3.840058 15 C 3.773673 3.886650 5.614097 2.923669 5.037302 16 C 1.742221 4.193701 7.180225 2.964190 4.306253 17 C 1.712200 6.238300 9.547182 5.011428 5.946246 18 C 2.547217 6.297124 8.830018 4.126147 5.462259 19 C 8.184262 11.552107 12.394626 8.052414 9.444971 20 C 3.979799 7.590406 9.558733 4.815711 6.240117 21 C 4.688222 8.695805 10.935789 6.168354 7.301755 22 C 6.063197 9.926011 11.752656 7.055966 8.238417 23 C 6.765510 10.194357 11.343060 6.842644 8.263681 24 C 6.302442 9.275199 10.022589 5.653911 7.343642 25 C 4.990738 7.948087 9.061425 4.507515 6.280721 26 C 5.216625 2.375306 3.628892 2.354196 2.895568 27 C 6.401385 3.626350 2.350974 2.643446 3.578532 28 C 7.563195 4.079816 1.348285 4.028911 4.537148 29 C 7.788108 3.621130 2.355151 4.943353 4.940769 30 C 6.852407 2.348941 3.612345 4.794366 4.465042 31 C 5.528871 1.359711 4.068835 3.681637 3.460298 32 H 8.206532 6.512301 6.133970 4.831523 3.124776 33 H 6.390464 2.947120 5.441027 4.549527 2.134451 34 H 4.152910 4.774826 5.737811 0.974504 3.373633 35 H 2.827624 2.297186 6.195698 3.360246 4.064063 36 H 2.443715 7.126868 10.623107 6.072217 6.846198 37 H 4.402519 8.712640 11.463527 6.686507 7.570583 38 H 6.755003 10.794622 12.810702 8.090542 9.117427 39 H 7.132581 9.715029 9.865308 5.819681 7.644869 40 H 4.942700 7.318991 8.032762 3.612502 5.709327 41 H 6.565125 4.515842 2.590086 2.247983 3.781874 42 H 8.821165 4.509033 2.598083 5.987046 5.899004 43 H 7.278956 2.560907 4.511845 5.763374 5.163990 44 H 3.811094 2.340769 6.293153 3.365524 2.061778 45 H 3.537748 3.910935 6.708088 2.637082 2.062166 46 H 4.268673 4.725289 5.533411 2.584504 5.200230 47 H 3.569547 4.465277 6.577102 3.918864 5.949406 48 H 4.662215 3.589537 4.865718 3.297971 5.197943 6 7 8 9 10 6 N 0.000000 7 N 2.276386 0.000000 8 N 4.759867 6.669982 0.000000 9 N 9.714562 11.955361 7.638958 0.000000 10 C 1.326556 1.359446 6.069553 10.729121 0.000000 11 C 2.214360 1.323520 5.790739 11.757727 2.084182 12 C 2.448871 3.604371 3.354498 10.043973 3.476989 13 C 3.234278 4.401059 2.988819 10.055420 4.233259 14 C 4.646885 5.849193 2.474338 10.057704 5.725217 15 C 5.705800 6.879183 3.143895 10.338412 6.726572 16 C 4.906000 6.483273 1.307367 8.900809 6.145506 17 C 6.332838 8.118432 2.311285 7.768384 7.625026 18 C 5.613284 7.604112 1.379025 6.869176 6.937968 19 C 8.770100 11.030123 6.480234 1.176353 9.846421 20 C 6.085002 8.251429 2.457927 5.405681 7.384940 21 C 7.118236 9.269831 3.740359 4.841630 8.386000 22 C 7.863613 10.079180 4.881443 3.521049 9.073683 23 C 7.712957 9.981457 5.088710 2.600072 8.869928 24 C 6.769620 9.043539 4.239046 3.521140 7.928384 25 C 5.894976 8.138557 2.855538 4.842924 7.138907 26 C 3.749749 4.167321 4.446253 11.409874 4.348565 27 C 4.050170 4.345462 5.223447 11.624795 4.425940 28 C 5.049022 4.771760 6.572313 12.952590 5.122721 29 C 5.715114 5.041153 7.236098 14.018423 5.703087 30 C 5.502781 4.877256 6.701962 13.850231 5.636728 31 C 4.583005 4.439756 5.369341 12.609942 4.992772 32 H 2.100529 2.149296 6.763414 10.663396 1.081505 33 H 3.241513 2.153834 6.176218 12.576114 3.146279 34 H 3.386525 5.275239 1.989315 8.227114 4.598108 35 H 5.103160 5.972428 3.324859 10.959002 6.074679 36 H 7.208821 8.983844 3.354935 7.724299 8.484566 37 H 7.533938 9.578826 4.089781 5.644852 8.799037 38 H 8.749534 10.932636 5.843954 3.501682 9.935022 39 H 6.943456 9.190380 4.874666 3.502215 8.014413 40 H 5.333092 7.530819 2.495704 5.657005 6.557659 41 H 3.907663 4.601539 4.982589 10.845001 4.366944 42 H 6.631678 5.720657 8.310767 15.030464 6.474862 43 H 6.295946 5.454178 7.455095 14.745187 6.366379 44 H 3.291670 3.934681 3.916575 10.840652 4.122603 45 H 2.602610 4.221352 2.748424 9.103287 3.815610 46 H 5.617305 7.009148 2.952116 9.601908 6.667970 47 H 6.658898 7.861249 3.444257 10.509153 7.724203 48 H 5.945819 6.799549 4.153502 11.298641 6.806073 11 12 13 14 15 11 C 0.000000 12 C 2.517963 0.000000 13 C 3.404521 1.550482 0.000000 14 C 4.731189 2.538085 1.563262 0.000000 15 C 5.854882 3.902719 2.549201 1.528229 0.000000 16 C 5.418328 2.922794 2.515226 1.500164 2.483870 17 C 7.131529 4.678411 4.788691 3.907572 4.702713 18 C 6.750678 4.322905 4.268467 3.664140 4.341751 19 C 10.755499 8.950510 8.956984 8.913121 9.226201 20 C 7.578833 5.320861 5.293429 4.924306 5.455677 21 C 8.621076 6.414662 6.567927 6.147424 6.737919 22 C 9.565361 7.496058 7.636841 7.344133 7.848893 23 C 9.595682 7.660135 7.658660 7.540974 7.904994 24 C 8.673011 6.773498 6.601227 6.587114 6.849759 25 C 7.624624 5.557650 5.334998 5.223656 5.547388 26 C 3.229790 2.515891 1.519737 2.534704 3.010412 27 C 3.782150 3.588145 2.533298 3.619598 3.666434 28 C 4.358320 4.723682 3.805634 4.769004 4.679020 29 C 4.493070 5.078203 4.348587 5.128996 5.143840 30 C 4.027371 4.383711 3.844135 4.430627 4.699234 31 C 3.368267 3.098438 2.555466 3.132518 3.667859 32 H 3.128332 4.465810 5.140520 6.642586 7.568089 33 H 1.081897 2.839643 3.647406 4.760651 5.880361 34 H 4.595750 2.646694 1.926506 2.488522 3.037740 35 H 4.735636 2.756895 2.164745 1.094129 2.150985 36 H 8.008875 5.617307 5.840118 4.943713 5.713953 37 H 8.843789 6.600767 6.875630 6.320524 7.013410 38 H 10.424557 8.381500 8.611468 8.279074 8.822932 39 H 8.936444 7.210640 6.929891 7.059858 7.196357 40 H 7.026027 5.022905 4.585362 4.590690 4.788289 41 H 4.217957 3.836561 2.731413 3.860086 3.795587 42 H 5.309882 6.124972 5.432038 6.180289 6.112427 43 H 4.580026 5.058738 4.691946 5.108871 5.426508 44 H 2.674968 1.091995 2.190063 2.724253 4.170972 45 H 3.301392 1.092459 2.173270 2.813167 4.206309 46 H 6.129065 4.195499 2.777003 2.165485 1.092587 47 H 6.777895 4.701945 3.505041 2.169956 1.092196 48 H 5.798115 4.235428 2.808149 2.170187 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226770 1.375368 0.000000 19 C 7.733885 6.605814 5.692825 0.000000 20 C 3.590308 2.532479 1.463546 4.229328 0.000000 21 C 4.723033 3.010335 2.498921 3.714209 1.404347 22 C 5.977587 4.391530 3.769220 2.450824 2.425951 23 C 6.326268 5.207039 4.269109 1.423719 2.805610 24 C 5.537281 4.951803 3.760977 2.450518 2.426242 25 C 4.153530 3.776075 2.485073 3.715167 1.403712 26 C 3.855091 6.214001 5.755848 10.338245 6.780064 27 C 4.879541 7.236687 6.582457 10.617603 7.421444 28 C 6.131986 8.524169 7.933800 11.964161 8.802646 29 C 6.573857 8.960085 8.562131 12.989937 9.579158 30 C 5.857632 8.163258 7.951086 12.771889 9.099089 31 C 4.510915 6.795817 6.590326 11.512225 7.759569 32 H 6.990314 8.357884 7.572133 9.867285 7.841232 33 H 5.582483 7.353528 7.143974 11.537770 8.122703 34 H 2.479807 4.236496 3.231804 7.155055 3.844784 35 H 2.115054 4.248116 4.326911 9.800375 5.695819 36 H 3.488310 1.080461 2.219149 6.602027 2.938463 37 H 4.833744 2.705007 2.726222 4.579944 2.163721 38 H 6.867272 5.048293 4.643249 2.673883 3.409265 39 H 6.178037 5.896267 4.631319 2.673772 3.409653 40 H 3.770755 4.056133 2.686979 4.590055 2.152372 41 H 4.910873 7.162662 6.328047 9.881854 6.983309 42 H 7.638863 10.027420 9.640532 14.016660 10.653014 43 H 6.497477 8.707348 8.640154 13.648690 9.860803 44 H 3.170879 4.808601 4.761061 9.725227 5.914052 45 H 2.603664 3.897702 3.488573 8.004133 4.396772 46 H 2.768465 4.830770 4.180525 8.527505 5.056207 47 H 2.707031 4.545730 4.402713 9.389533 5.562004 48 H 3.437378 5.732477 5.397008 10.203131 6.503372 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789069 2.428053 1.403284 0.000000 25 C 2.415034 2.789336 2.413187 1.384830 0.000000 26 C 8.075876 9.124969 9.076111 7.948217 6.724953 27 C 8.775961 9.696163 9.451124 8.210253 7.109309 28 C 10.157568 11.081709 10.818386 9.559377 8.479952 29 C 10.894432 11.917124 11.782332 10.581231 9.422257 30 C 10.347453 11.466361 11.492616 10.387308 9.143217 31 C 8.985646 10.125057 10.207210 9.150892 7.877181 32 H 8.793654 9.338378 9.015917 8.086185 7.459059 33 H 9.156520 10.194258 10.320893 9.418818 8.289209 34 H 5.203988 6.090673 5.910944 4.757930 3.562985 35 H 6.809906 8.078752 8.404726 7.536604 6.159347 36 H 2.898604 4.227117 5.275327 5.303226 4.311924 37 H 1.085379 2.131248 3.391044 3.874349 3.404067 38 H 2.146031 1.084664 2.159618 3.410374 3.873983 39 H 3.873876 3.410650 2.158435 1.084819 2.147434 40 H 3.397152 3.873845 3.396850 2.142220 1.084534 41 H 8.357548 9.164081 8.785987 7.490602 6.489880 42 H 11.973767 12.987473 12.826934 11.606888 10.468126 43 H 11.059364 12.229786 12.341377 11.285144 10.009827 44 H 6.909577 8.082749 8.397607 7.603985 6.345466 45 H 5.411539 6.481303 6.709063 5.923350 4.732609 46 H 6.400748 7.382200 7.269522 6.122035 4.901693 47 H 6.738508 7.887552 8.056108 7.107273 5.809275 48 H 7.804194 8.901218 8.904897 7.794852 6.520106 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408521 1.386512 0.000000 29 C 2.829099 2.432002 1.386585 0.000000 30 C 2.446440 2.789024 2.382199 1.390805 0.000000 31 C 1.395547 2.379847 2.720584 2.394687 1.385380 32 H 5.264140 5.148775 5.781036 6.463756 6.550442 33 H 3.242110 3.972473 4.355278 4.156535 3.448860 34 H 3.190526 3.605691 4.991416 5.875441 5.632436 35 H 2.738906 4.011948 4.963829 5.022739 4.076418 36 H 7.258259 8.306827 9.587610 9.987711 9.141729 37 H 8.387522 9.224915 10.589256 11.211159 10.541577 38 H 10.113580 10.730176 12.116645 12.920947 12.423258 39 H 8.165296 8.244278 9.545002 10.661672 10.608434 40 H 5.882590 6.150072 7.503529 8.499721 8.314745 41 H 2.149367 1.082541 2.147429 3.406391 3.871435 42 H 3.912616 3.407824 2.148997 1.083724 2.163932 43 H 3.413112 3.872403 3.379952 2.163968 1.083936 44 H 2.838310 4.106095 5.065298 5.127861 4.177643 45 H 3.455572 4.440163 5.670681 6.125095 5.454253 46 H 3.357676 3.690084 4.797182 5.523936 5.309487 47 H 4.011696 4.719908 5.647961 5.993695 5.455544 48 H 2.671229 3.164051 3.929715 4.286385 3.933120 31 32 33 34 35 31 C 0.000000 32 H 5.983467 0.000000 33 H 2.919896 4.162212 0.000000 34 H 4.430159 5.231279 5.159512 0.000000 35 H 2.810943 7.071997 4.523829 3.499513 0.000000 36 H 7.777736 9.190958 8.211511 5.276898 5.188192 37 H 9.161221 9.281341 9.284752 5.752605 6.831233 38 H 11.067632 10.180422 11.037674 7.127151 8.952524 39 H 9.445122 8.063039 9.742071 5.016624 8.070740 40 H 7.104279 6.900533 7.694555 2.719778 5.607874 41 H 3.369372 4.933095 4.639087 3.168954 4.498143 42 H 3.388687 7.163187 4.917649 6.929267 6.028507 43 H 2.136623 7.302321 3.795009 6.553452 4.553961 44 H 2.912365 5.169439 2.589934 3.586509 2.494365 45 H 4.138952 4.680096 3.748504 2.456727 3.188210 46 H 4.314059 7.396094 6.330824 2.595152 3.060734 47 H 4.468332 8.581812 6.729585 3.865725 2.512302 48 H 3.139505 7.661254 5.715928 3.690886 2.475824 36 37 38 39 40 36 H 0.000000 37 H 2.232701 0.000000 38 H 4.672949 2.455220 0.000000 39 H 6.326095 4.959136 4.305893 0.000000 40 H 4.797560 4.301048 4.958501 2.472342 0.000000 41 H 8.237929 8.917632 10.220803 7.419798 5.480750 42 H 11.050538 12.293917 13.995886 11.648684 9.527366 43 H 9.632228 11.168512 13.153622 11.560576 9.227172 44 H 5.667709 6.934957 8.905530 8.125208 5.889429 45 H 4.789241 5.591881 7.338151 6.449989 4.354042 46 H 5.856057 6.833555 8.401463 6.355461 4.041610 47 H 5.455386 6.915239 8.805987 7.534863 5.177417 48 H 6.740921 8.084788 9.887510 8.061796 5.689775 41 42 43 44 45 41 H 0.000000 42 H 4.290789 0.000000 43 H 4.954908 2.522279 0.000000 44 H 4.577097 6.132566 4.643840 0.000000 45 H 4.489887 7.181931 6.122533 1.771877 0.000000 46 H 3.502580 6.486178 6.154632 4.705270 4.368778 47 H 4.870477 6.912583 6.052962 4.829308 4.890836 48 H 3.489296 5.188271 4.655554 4.425273 4.772477 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770104 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397966 0.0702798 0.0646460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4815571109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000534 -0.000265 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2271 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3270 2979. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977466 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010420 -0.000037608 0.000010961 2 9 0.000001492 0.000003959 0.000004259 3 9 -0.000003634 -0.000001071 -0.000000838 4 8 -0.000055579 -0.000057851 0.000075299 5 7 -0.000133884 0.000201515 0.000163417 6 7 0.000035741 -0.000067097 -0.000116023 7 7 0.000002858 -0.000011677 -0.000015733 8 7 0.000013146 0.000027671 0.000004362 9 7 -0.010065097 0.006882947 -0.009584805 10 6 0.000004910 -0.000015321 -0.000021603 11 6 0.000001591 -0.000007221 -0.000018936 12 6 0.000016989 -0.000060240 -0.000095586 13 6 0.000031451 -0.000013379 0.000001938 14 6 -0.000032441 0.000013122 -0.000086715 15 6 -0.000025819 -0.000000238 -0.000000604 16 6 0.000024530 0.000005009 0.000011890 17 6 -0.000016641 0.000004017 -0.000000289 18 6 0.000025881 -0.000011191 0.000002728 19 6 0.009797688 -0.006694700 0.009322480 20 6 -0.000041794 0.000028446 -0.000037215 21 6 0.000030815 -0.000033752 0.000074988 22 6 -0.000193118 0.000078897 0.000065830 23 6 0.000336142 -0.000230427 0.000322822 24 6 0.000042625 0.000030490 -0.000218674 25 6 0.000075339 -0.000034154 0.000023919 26 6 0.000103021 0.000003130 0.000009405 27 6 -0.000025688 -0.000041307 -0.000015992 28 6 -0.000001963 -0.000000546 -0.000000840 29 6 -0.000002166 0.000000317 0.000000355 30 6 -0.000003293 -0.000001494 0.000000036 31 6 0.000016879 0.000024826 0.000008415 32 1 -0.000000999 0.000002621 0.000001606 33 1 -0.000008041 0.000015441 0.000024887 34 1 0.000007273 0.000011984 0.000002137 35 1 0.000009436 0.000021267 0.000016932 36 1 0.000001203 0.000005163 0.000003814 37 1 0.000008231 -0.000007031 0.000006617 38 1 0.000003525 0.000002214 -0.000007662 39 1 -0.000006360 0.000002212 -0.000000105 40 1 0.000006723 -0.000005059 0.000004221 41 1 0.000002051 0.000005457 0.000001310 42 1 -0.000003296 -0.000001052 -0.000000452 43 1 -0.000001065 0.000001448 0.000001339 44 1 -0.000060722 -0.000092471 0.000038560 45 1 0.000095182 0.000052349 0.000013052 46 1 -0.000005600 -0.000004398 0.000006520 47 1 -0.000004632 0.000004143 -0.000004609 48 1 0.000007528 0.000000639 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065097 RMS 0.001804410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510643 RMS 0.000962708 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316054 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56948 0.00000 0.00000 0.00000 0.00000 2.56948 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66520 0.00000 0.00000 0.00000 0.00000 2.66521 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54928 0.00000 0.00000 0.00000 0.00000 2.54928 R9 2.73368 -0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.50683 -0.00000 0.00000 -0.00000 -0.00000 2.50683 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50109 -0.00000 0.00000 -0.00001 -0.00001 2.50109 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.92999 0.00000 0.00000 0.00001 0.00001 2.93000 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R25 2.06760 0.00000 0.00000 0.00000 0.00000 2.06761 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63720 -0.00000 0.00000 -0.00001 -0.00001 2.63720 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85572 0.00000 0.00000 0.00001 0.00001 1.85572 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12178 0.00000 0.00000 0.00001 0.00001 2.12179 A5 2.24208 -0.00001 0.00000 -0.00003 -0.00003 2.24205 A6 1.77568 -0.00000 0.00000 -0.00000 -0.00000 1.77568 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13687 -0.00000 0.00000 -0.00001 -0.00001 2.13686 A14 2.21364 0.00000 0.00000 0.00001 0.00001 2.21365 A15 1.96409 0.00000 0.00000 0.00001 0.00001 1.96410 A16 1.88147 -0.00001 0.00000 -0.00002 -0.00002 1.88144 A17 1.88153 0.00001 0.00000 0.00003 0.00003 1.88156 A18 1.93302 0.00000 0.00000 0.00001 0.00001 1.93303 A19 1.90951 -0.00001 0.00000 -0.00002 -0.00002 1.90949 A20 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A21 1.91489 -0.00000 0.00000 -0.00000 -0.00000 1.91489 A22 1.92668 0.00000 0.00000 0.00001 0.00001 1.92669 A23 1.86511 -0.00000 0.00000 -0.00000 -0.00000 1.86510 A24 1.90587 -0.00000 0.00000 -0.00001 -0.00001 1.90586 A25 1.92083 0.00001 0.00000 0.00003 0.00003 1.92086 A26 1.93024 -0.00001 0.00000 -0.00002 -0.00002 1.93022 A27 1.93885 0.00000 0.00000 0.00001 0.00001 1.93886 A28 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A29 1.88131 -0.00000 0.00000 -0.00001 -0.00001 1.88129 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A32 1.88861 -0.00000 0.00000 -0.00001 -0.00001 1.88860 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A39 1.98741 0.00000 0.00000 0.00001 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3.11553 -0.00000 0.00000 -0.00001 -0.00001 3.11552 D122 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00209 D123 -0.02105 -0.00000 0.00000 -0.00000 -0.00000 -0.02105 D124 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13867 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031835 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.942221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898260 8.115300 6.742924 2 9 0 -1.886225 10.878851 2.937757 3 9 0 2.409887 9.408285 -0.036212 4 8 0 1.159123 8.358503 4.469130 5 7 0 1.096491 11.266162 4.973228 6 7 0 2.330590 11.020784 5.486097 7 7 0 2.358697 12.876957 4.168609 8 7 0 -0.470030 7.313484 6.521910 9 7 0 3.577463 4.000761 12.052392 10 6 0 3.039456 12.017364 4.972205 11 6 0 1.138543 12.364703 4.191375 12 6 0 -0.007457 10.356275 5.187834 13 6 0 0.019434 9.149426 4.214796 14 6 0 -1.282718 8.305834 4.405998 15 6 0 -1.282468 7.079724 3.493784 16 6 0 -1.426764 7.885549 5.838863 17 6 0 -2.152558 7.393336 8.104612 18 6 0 -0.858174 7.029951 7.814445 19 6 0 2.831243 4.510814 11.341577 20 6 0 0.085525 6.386537 8.729438 21 6 0 -0.215846 6.226490 10.091801 22 6 0 0.677462 5.612203 10.950967 23 6 0 1.907621 5.141843 10.461999 24 6 0 2.221938 5.299021 9.103152 25 6 0 1.318589 5.914160 8.252879 26 6 0 0.133552 9.638758 2.780527 27 6 0 1.232543 9.286672 1.995079 28 6 0 1.337129 9.765713 0.698161 29 6 0 0.383531 10.596921 0.130390 30 6 0 -0.714171 10.959360 0.903711 31 6 0 -0.816401 10.479873 2.199441 32 1 0 4.091476 12.128865 5.196864 33 1 0 0.263851 12.749885 3.684373 34 1 0 0.998083 7.911620 5.320015 35 1 0 -2.134432 8.942855 4.149266 36 1 0 -2.703197 7.263912 9.025181 37 1 0 -1.156125 6.595210 10.489225 38 1 0 0.434911 5.495972 12.001741 39 1 0 3.171214 4.935903 8.723912 40 1 0 1.559423 6.030065 7.201800 41 1 0 2.000260 8.642128 2.403818 42 1 0 0.500736 10.951460 -0.886970 43 1 0 -1.488195 11.611960 0.516519 44 1 0 -0.933966 10.923236 5.075637 45 1 0 0.053150 9.994332 6.216810 46 1 0 -0.409770 6.454878 3.698014 47 1 0 -2.182070 6.480802 3.651585 48 1 0 -1.252452 7.380316 2.443300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810481 0.000000 3 F 8.706602 5.428042 0.000000 4 O 4.657429 4.239269 4.792135 0.000000 5 N 5.386816 3.631769 5.501927 2.951697 0.000000 6 N 6.112473 4.929068 5.753463 3.081282 1.358767 7 N 7.545599 4.850442 5.451130 4.684625 2.198917 8 N 2.566721 5.250105 7.462646 2.821367 4.525049 9 N 9.330320 12.658459 13.294318 9.074368 10.442980 10 C 7.322433 5.449543 5.682243 4.144394 2.083127 11 C 6.392465 3.595627 5.313117 4.015870 1.349021 12 C 3.974546 2.977533 5.833772 2.422507 1.446599 13 C 3.996722 2.872852 4.883885 1.410367 2.493159 14 C 2.847368 3.023304 5.880813 2.443225 3.840042 15 C 3.773607 3.886780 5.613961 2.923686 5.037307 16 C 1.742243 4.193731 7.180190 2.964231 4.306353 17 C 1.712162 6.238281 9.547196 5.011538 5.946483 18 C 2.547173 6.297063 8.830035 4.126218 5.462482 19 C 8.183345 11.551216 12.394226 8.051784 9.444573 20 C 3.979678 7.590274 9.558778 4.815754 6.240344 21 C 4.688062 8.695687 10.935947 6.168504 7.302075 22 C 6.062912 9.925805 11.752857 7.056088 8.238701 23 C 6.765313 10.194153 11.343158 6.842634 8.263887 24 C 6.302264 9.274891 10.022443 5.653686 7.343683 25 C 4.990671 7.947925 9.061394 4.507438 6.280872 26 C 5.216647 2.375300 3.628889 2.354194 2.895450 27 C 6.401381 3.626347 2.350972 2.643448 3.578584 28 C 7.563170 4.079813 1.348283 4.028912 4.537120 29 C 7.788081 3.621131 2.355150 4.943352 4.940574 30 C 6.852396 2.348944 3.612344 4.794361 4.464705 31 C 5.528886 1.359713 4.068830 3.681629 3.459957 32 H 8.207035 6.511453 6.133057 4.831556 3.124774 33 H 6.390075 2.946359 5.441922 4.549900 2.134448 34 H 4.153028 4.774814 5.737801 0.974496 3.373855 35 H 2.827603 2.297269 6.195618 3.360250 4.063930 36 H 2.443688 7.126848 10.623126 6.072335 6.846456 37 H 4.402326 8.712479 11.463623 6.686637 7.570884 38 H 6.754707 10.794391 12.810895 8.090661 9.117718 39 H 7.132419 9.714727 9.865171 5.819439 7.644886 40 H 4.942642 7.318831 8.032713 3.612389 5.709426 41 H 6.565127 4.515837 2.590084 2.247992 3.782092 42 H 8.821126 4.509035 2.598083 5.987045 5.898804 43 H 7.278945 2.560912 4.511845 5.763368 5.163568 44 H 3.810880 2.340790 6.293443 3.365521 2.061756 45 H 3.538132 3.910976 6.708050 2.636949 2.062185 46 H 4.268613 4.725405 5.533311 2.584537 5.200331 47 H 3.569438 4.465413 6.576935 3.918891 5.949400 48 H 4.662151 3.589694 4.865528 3.297958 5.197871 6 7 8 9 10 6 N 0.000000 7 N 2.276388 0.000000 8 N 4.760300 6.670229 0.000000 9 N 9.692865 11.934248 7.612001 0.000000 10 C 1.326555 1.359448 6.069973 10.709082 0.000000 11 C 2.214363 1.323517 5.790831 11.734541 2.084181 12 C 2.448876 3.604350 3.354447 10.018302 3.476980 13 C 3.234135 4.400996 2.988819 10.029767 4.233116 14 C 4.646887 5.849052 2.474330 10.031070 5.725140 15 C 5.705739 6.879054 3.143922 10.312551 6.726444 16 C 4.906307 6.483334 1.307345 8.873658 6.145739 17 C 6.333531 8.118722 2.311325 7.741296 7.625656 18 C 5.613926 7.604463 1.379019 6.841861 6.938598 19 C 8.770234 11.030282 6.479394 1.149894 9.846855 20 C 6.085706 8.251910 2.457855 5.378436 7.385711 21 C 7.119136 9.270447 3.740359 4.815286 8.386983 22 C 7.864501 10.079860 4.881356 3.495696 9.074729 23 C 7.713654 9.982095 5.088571 2.572895 8.870834 24 C 6.770042 9.043978 4.238816 3.495846 7.929010 25 C 5.895493 8.139019 2.855437 4.816628 7.139559 26 C 3.749278 4.167010 4.446253 11.384859 4.348045 27 C 4.049699 4.345411 5.223450 11.601252 4.425482 28 C 5.048416 4.771525 6.572314 12.929514 5.122041 29 C 5.714394 5.040541 7.236094 13.994451 5.702172 30 C 5.502055 4.876397 6.701954 13.825097 5.635754 31 C 4.582384 4.439018 5.369333 12.584338 4.991966 32 H 2.100529 2.149296 6.763948 10.645589 1.081505 33 H 3.241513 2.153836 6.176136 12.551929 3.146279 34 H 3.386748 5.275564 1.989391 8.202007 4.598403 35 H 5.103070 5.972080 3.324834 10.932037 6.074450 36 H 7.209592 8.984172 3.354975 7.697977 8.485281 37 H 7.534864 9.579379 4.089771 5.619743 8.800010 38 H 8.750472 10.933337 5.843870 3.480496 9.936126 39 H 6.943764 9.190827 4.874460 3.481136 8.014971 40 H 5.333442 7.531203 2.495615 5.631944 6.558151 41 H 3.907373 4.601818 4.982601 10.822423 4.366778 42 H 6.630925 5.720003 8.310763 15.006851 6.473884 43 H 6.295182 5.453123 7.455084 14.719633 6.365305 44 H 3.291704 3.934635 3.916281 10.814285 4.122607 45 H 2.602744 4.221398 2.748409 9.077318 3.815721 46 H 5.617323 7.009206 2.952156 9.576865 6.667981 47 H 6.658901 7.861086 3.444300 10.483147 7.724111 48 H 5.945571 6.799275 4.153518 11.273159 6.805736 11 12 13 14 15 11 C 0.000000 12 C 2.517941 0.000000 13 C 3.404550 1.550488 0.000000 14 C 4.731066 2.538083 1.563268 0.000000 15 C 5.854821 3.902723 2.549211 1.528228 0.000000 16 C 5.418287 2.922800 2.515247 1.500164 2.483862 17 C 7.131568 4.678468 4.788745 3.907560 4.702674 18 C 6.750785 4.322874 4.268471 3.664100 4.341730 19 C 10.755194 8.949647 8.956227 8.912301 9.225495 20 C 7.579006 5.320754 5.293384 4.924218 5.455638 21 C 8.621314 6.414627 6.567960 6.147377 6.737916 22 C 9.565612 7.495934 7.636815 7.344016 7.848855 23 C 9.595933 7.659938 7.658559 7.540840 7.904940 24 C 8.673129 6.773163 6.600960 6.586866 6.849582 25 C 7.624811 5.557453 5.334872 5.223543 5.547344 26 C 3.229748 2.515918 1.519736 2.534692 3.010400 27 C 3.782436 3.588222 2.533301 3.619546 3.666336 28 C 4.358524 4.723753 3.805634 4.768952 4.678925 29 C 4.492960 5.078240 4.348584 5.128966 5.143798 30 C 4.026943 4.383705 3.844128 4.430628 4.699258 31 C 3.367817 3.098413 2.555458 3.132537 3.667909 32 H 3.128330 4.465805 5.140335 6.642515 7.567932 33 H 1.081896 2.839607 3.647519 4.760483 5.880319 34 H 4.596032 2.646681 1.926506 2.488551 3.037776 35 H 4.735312 2.756883 2.164741 1.094131 2.150990 36 H 8.008915 5.617380 5.840180 4.943705 5.713908 37 H 8.843951 6.600742 6.875640 6.320436 7.013338 38 H 10.424797 8.381382 8.611438 8.278943 8.822868 39 H 8.936594 7.210286 6.929619 7.059627 7.196214 40 H 7.026197 5.022675 4.585213 4.590578 4.788269 41 H 4.218469 3.836662 2.731421 3.860021 3.795450 42 H 5.309768 6.125011 5.432034 6.180256 6.112379 43 H 4.579404 5.058707 4.691937 5.108888 5.426564 44 H 2.674890 1.091994 2.190074 2.724121 4.170887 45 H 3.301382 1.092459 2.173261 2.813291 4.206386 46 H 6.129169 4.195512 2.777025 2.165484 1.092586 47 H 6.777768 4.701946 3.505051 2.169958 1.092195 48 H 5.797994 4.235424 2.808138 2.170180 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226717 1.375382 0.000000 19 C 7.733002 6.604933 5.691969 0.000000 20 C 3.590192 2.532404 1.463476 4.228543 0.000000 21 C 4.722952 3.010199 2.498896 3.713521 1.404447 22 C 5.977414 4.391262 3.769079 2.450390 2.425938 23 C 6.326092 5.206875 4.268972 1.423001 2.805542 24 C 5.537033 4.951712 3.760848 2.450116 2.426234 25 C 4.153410 3.776084 2.485058 3.714506 1.403814 26 C 3.855094 6.214025 5.755843 10.337549 6.780029 27 C 4.879522 7.236714 6.582470 10.617047 7.421457 28 C 6.131961 8.524178 7.933805 11.963638 8.802656 29 C 6.573840 8.960074 8.562115 12.989330 9.579132 30 C 5.857630 8.163239 7.951053 12.771169 9.099024 31 C 4.510926 6.795813 6.590294 11.511456 7.759493 32 H 6.990628 8.358720 7.572959 9.868150 7.842261 33 H 5.582273 7.353242 7.143814 11.537181 8.122602 34 H 2.479872 4.236643 3.231906 7.154381 3.844841 35 H 2.115047 4.248070 4.326843 9.799502 5.695695 36 H 3.488315 1.080463 2.219173 6.601156 2.938405 37 H 4.833641 2.704858 2.726210 4.579336 2.163814 38 H 6.867094 5.048029 4.643125 2.673717 3.409273 39 H 6.177809 5.896190 4.631213 2.673658 3.409669 40 H 3.770641 4.056154 2.686984 4.589488 2.152469 41 H 4.910849 7.162712 6.328084 9.881387 6.983364 42 H 7.638842 10.027402 9.640514 14.016082 10.652992 43 H 6.497481 8.707315 8.640108 13.647919 9.860714 44 H 3.170632 4.808311 4.760723 9.724092 5.913651 45 H 2.603834 3.897964 3.488625 8.003125 4.396650 46 H 2.768453 4.830748 4.180524 8.526875 5.056205 47 H 2.707025 4.545662 4.402689 9.388830 5.561966 48 H 3.437367 5.732436 5.396981 10.202447 6.503330 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789339 2.428561 1.403555 0.000000 25 C 2.415300 2.789606 2.413223 1.384702 0.000000 26 C 8.075914 9.124970 9.076045 7.947973 6.724848 27 C 8.776073 9.696276 9.451142 8.210053 7.109241 28 C 10.157672 11.081825 10.818419 9.559190 8.479892 29 C 10.894477 11.917160 11.782313 10.581019 9.422177 30 C 10.347434 11.466302 11.492527 10.387060 9.143108 31 C 8.985615 10.124971 10.207092 9.150626 7.877057 32 H 8.794968 9.339812 9.017170 8.087091 7.459939 33 H 9.156414 10.194163 10.320877 9.418739 8.289201 34 H 5.204155 6.090791 5.910916 4.757691 3.562901 35 H 6.809796 8.078559 8.404551 7.536343 6.159219 36 H 2.898420 4.226777 5.275156 5.303191 4.311966 37 H 1.085369 2.131091 3.391100 3.874612 3.404304 38 H 2.145930 1.084650 2.159881 3.410875 3.874240 39 H 3.874133 3.411152 2.158709 1.084806 2.147342 40 H 3.397391 3.874108 3.396922 2.142076 1.084528 41 H 8.357722 9.164278 8.786061 7.490433 6.489838 42 H 11.973815 12.987519 12.826929 11.606686 10.468052 43 H 11.059303 12.229671 12.341255 11.284882 10.009707 44 H 6.909199 8.082282 8.397144 7.603447 6.345055 45 H 5.411520 6.481131 6.708752 5.922885 4.732306 46 H 6.400803 7.382242 7.269516 6.121879 4.901672 47 H 6.738478 7.887482 8.056062 7.107143 5.809269 48 H 7.804193 8.901190 8.904850 7.794665 6.520051 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408519 1.386512 0.000000 29 C 2.829097 2.432003 1.386586 0.000000 30 C 2.446439 2.789026 2.382199 1.390804 0.000000 31 C 1.395545 2.379845 2.720580 2.394683 1.385379 32 H 5.263505 5.148105 5.780074 6.462575 6.549286 33 H 3.242379 3.973150 4.355992 4.156967 3.448853 34 H 3.190520 3.605681 4.991407 5.875434 5.632431 35 H 2.738883 4.011889 4.963765 5.022693 4.076404 36 H 7.258289 8.306862 9.587623 9.987700 9.141709 37 H 8.387519 9.224978 10.589303 11.211142 10.541499 38 H 10.113570 10.730280 12.116750 12.920964 12.423175 39 H 8.165052 8.244079 9.544822 10.661469 10.608195 40 H 5.882468 6.149983 7.503453 8.499632 8.314633 41 H 2.149367 1.082541 2.147430 3.406392 3.871437 42 H 3.912614 3.407825 2.148997 1.083724 2.163932 43 H 3.413110 3.872405 3.379952 2.163968 1.083936 44 H 2.838487 4.106329 5.065573 5.128133 4.177868 45 H 3.455566 4.440131 5.670657 6.125094 5.454272 46 H 3.357689 3.690019 4.797125 5.523929 5.309534 47 H 4.011675 4.719799 5.647841 5.993627 5.455550 48 H 2.671196 3.163906 3.929575 4.286321 3.933147 31 32 33 34 35 31 C 0.000000 32 H 5.982556 0.000000 33 H 2.919747 4.162212 0.000000 34 H 4.430153 5.231578 5.159770 0.000000 35 H 2.810952 7.071779 4.523424 3.499535 0.000000 36 H 7.777734 9.191919 8.211182 5.277050 5.188149 37 H 9.161143 9.282658 9.284523 5.752763 6.831075 38 H 11.067527 10.181950 11.037532 7.127271 8.952312 39 H 9.444861 8.063849 9.742074 5.016364 8.070497 40 H 7.104149 6.901190 7.694594 2.719645 5.607751 41 H 3.369370 4.932710 4.639892 3.168944 4.498078 42 H 3.388684 7.161895 4.918092 6.929260 6.028457 43 H 2.136622 7.301066 3.794712 6.553447 4.553965 44 H 2.912541 5.169459 2.589792 3.586414 2.494232 45 H 4.138976 4.680236 3.748426 2.456589 3.188393 46 H 4.314123 7.396074 6.330961 2.595194 3.060738 47 H 4.468371 8.581718 6.729413 3.865781 2.512302 48 H 3.139564 7.660836 5.715917 3.690891 2.475831 36 37 38 39 40 36 H 0.000000 37 H 2.232491 0.000000 38 H 4.672606 2.455082 0.000000 39 H 6.326065 4.959385 4.306413 0.000000 40 H 4.797607 4.301250 4.958751 2.472223 0.000000 41 H 8.237988 8.917760 10.220995 7.419624 5.480679 42 H 11.050518 12.293898 13.995913 11.648495 9.527285 43 H 9.632190 11.168389 13.153478 11.560326 9.227054 44 H 5.667428 6.934559 8.905052 8.124689 5.889031 45 H 4.789530 5.591950 7.338012 6.449464 4.353674 46 H 5.856027 6.833541 8.401480 6.355343 4.041622 47 H 5.455307 6.915126 8.805884 7.534777 5.177448 48 H 6.740873 8.084712 9.887454 8.061641 5.689740 41 42 43 44 45 41 H 0.000000 42 H 4.290790 0.000000 43 H 4.954909 2.522279 0.000000 44 H 4.577308 6.132850 4.644035 0.000000 45 H 4.489833 7.181930 6.122563 1.771874 0.000000 46 H 3.502464 6.486167 6.154707 4.705194 4.368794 47 H 4.870332 6.912504 6.053006 4.829173 4.890959 48 H 3.489107 5.188202 4.655628 4.425259 4.772531 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770103 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399615 0.0703282 0.0646975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3691195137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000486 0.000194 -0.000274 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1105 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2430 2170. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902895 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011449 -0.000005568 -0.000066574 2 9 0.000001077 0.000006628 0.000002984 3 9 -0.000000971 -0.000001773 -0.000003072 4 8 -0.000048200 -0.000051871 0.000064086 5 7 -0.000132220 0.000201777 0.000159811 6 7 0.000033462 -0.000065830 -0.000116752 7 7 0.000006948 -0.000009938 -0.000015573 8 7 0.000001446 0.000034443 0.000028522 9 7 0.030590639 -0.020907265 0.029115510 10 6 0.000005607 -0.000013014 -0.000022804 11 6 0.000000705 -0.000009332 -0.000015701 12 6 0.000014585 -0.000063613 -0.000093203 13 6 0.000021646 -0.000020668 0.000001664 14 6 -0.000030822 0.000008472 -0.000082406 15 6 -0.000023388 0.000008706 -0.000004400 16 6 -0.000044023 0.000039928 -0.000011891 17 6 0.000050877 -0.000024918 0.000000384 18 6 -0.000075687 0.000025245 -0.000009389 19 6 -0.029754147 0.020341568 -0.028326425 20 6 0.000133566 -0.000081924 0.000115336 21 6 -0.000089364 0.000095235 -0.000228950 22 6 0.000597671 -0.000235630 -0.000199187 23 6 -0.001013740 0.000696999 -0.000983908 24 6 -0.000121816 -0.000090197 0.000662026 25 6 -0.000218603 0.000120487 -0.000069868 26 6 0.000106776 0.000004637 0.000013320 27 6 -0.000026354 -0.000039346 -0.000017583 28 6 -0.000004915 0.000000387 0.000000270 29 6 -0.000000755 -0.000000228 -0.000000615 30 6 -0.000004512 -0.000001037 0.000000339 31 6 0.000017171 0.000023448 0.000007903 32 1 -0.000000665 0.000002806 0.000001397 33 1 -0.000007859 0.000015074 0.000024856 34 1 -0.000005030 0.000003929 0.000016551 35 1 0.000009637 0.000021326 0.000013909 36 1 0.000008095 0.000002174 -0.000000090 37 1 -0.000020121 0.000012717 -0.000018002 38 1 0.000001396 -0.000004540 0.000024000 39 1 0.000023169 -0.000009382 -0.000005378 40 1 -0.000018351 0.000010590 -0.000014977 41 1 0.000001960 0.000005190 0.000002457 42 1 -0.000003197 -0.000001008 -0.000000673 43 1 -0.000001174 0.000001627 0.000001048 44 1 -0.000060958 -0.000093130 0.000038535 45 1 0.000094091 0.000050023 0.000011933 46 1 -0.000004918 -0.000005064 0.000006625 47 1 -0.000005516 0.000004539 -0.000003099 48 1 0.000008229 -0.000002681 -0.000002949 ------------------------------------------------------------------- Cartesian Forces: Max 0.030590639 RMS 0.005480939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122356 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314906 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56948 0.00000 0.00000 0.00000 0.00000 2.56949 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66521 -0.00000 0.00000 -0.00000 -0.00000 2.66521 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54928 0.00000 0.00000 0.00000 0.00000 2.54928 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.50683 0.00000 0.00000 0.00000 0.00000 2.50683 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.93000 0.00000 0.00000 0.00000 0.00000 2.93000 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R25 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63720 0.00000 0.00000 0.00000 0.00000 2.63720 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85572 -0.00001 0.00000 -0.00001 -0.00001 1.85571 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12179 0.00001 0.00000 0.00001 0.00001 2.12179 A5 2.24205 -0.00001 0.00000 -0.00001 -0.00001 2.24204 A6 1.77568 0.00000 0.00000 0.00000 0.00000 1.77568 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13686 -0.00000 0.00000 -0.00000 -0.00000 2.13686 A14 2.21365 0.00000 0.00000 0.00000 0.00000 2.21365 A15 1.96410 0.00001 0.00000 0.00001 0.00001 1.96411 A16 1.88144 -0.00001 0.00000 -0.00001 -0.00001 1.88143 A17 1.88156 0.00001 0.00000 0.00001 0.00001 1.88157 A18 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A19 1.90949 -0.00001 0.00000 -0.00001 -0.00001 1.90948 A20 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A21 1.91489 0.00000 0.00000 0.00000 0.00000 1.91490 A22 1.92669 -0.00001 0.00000 -0.00001 -0.00001 1.92668 A23 1.86510 -0.00000 0.00000 -0.00000 -0.00000 1.86510 A24 1.90586 -0.00001 0.00000 -0.00001 -0.00001 1.90585 A25 1.92086 0.00001 0.00000 0.00001 0.00001 1.92086 A26 1.93022 0.00001 0.00000 0.00001 0.00001 1.93022 A27 1.93886 0.00000 0.00000 0.00001 0.00001 1.93886 A28 1.92622 -0.00001 0.00000 -0.00002 -0.00002 1.92620 A29 1.88129 0.00000 0.00000 0.00000 0.00000 1.88130 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90411 A32 1.88860 0.00000 0.00000 0.00000 0.00000 1.88861 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14097 0.00002 0.00000 0.00002 0.00002 2.14100 A41 2.15478 -0.00001 0.00000 -0.00001 -0.00001 2.15477 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99140 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11068 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09176 0.00003 0.00000 0.00004 0.00004 2.09180 A66 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A78 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A81 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A82 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05370 A83 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D2 3.13836 -0.00001 0.00000 -0.00001 -0.00001 3.13835 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12073 -0.00000 0.00000 -0.00000 -0.00000 -3.12073 D5 1.24552 -0.00001 0.00000 -0.00001 -0.00001 1.24550 D6 -0.85566 -0.00000 0.00000 -0.00000 -0.00000 -0.85566 D7 -2.95558 -0.00000 0.00000 -0.00000 -0.00000 -2.95559 D8 0.00790 0.00001 0.00000 0.00001 0.00001 0.00791 D9 3.05804 -0.00005 0.00000 -0.00006 -0.00006 3.05798 D10 -0.00976 -0.00001 0.00000 -0.00001 -0.00001 -0.00977 D11 -3.13373 -0.00001 0.00000 -0.00001 -0.00001 -3.13374 D12 -3.05182 0.00006 0.00000 0.00006 0.00006 -3.05176 D13 0.10739 0.00006 0.00000 0.00006 0.00006 0.10746 D14 -1.41761 0.00010 0.00000 0.00011 0.00011 -1.41750 D15 2.72891 0.00010 0.00000 0.00011 0.00011 2.72902 D16 0.68963 0.00010 0.00000 0.00011 0.00011 0.68973 D17 1.61397 0.00003 0.00000 0.00003 0.00003 1.61400 D18 -0.52269 0.00003 0.00000 0.00003 0.00003 -0.52266 D19 -2.56197 0.00003 0.00000 0.00003 0.00003 -2.56195 D20 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D21 3.12838 -0.00001 0.00000 -0.00001 -0.00001 3.12838 D22 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D23 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13372 D24 0.00676 0.00001 0.00000 0.00001 0.00001 0.00677 D25 3.12977 0.00000 0.00000 0.00000 0.00000 3.12977 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14020 0.00001 0.00000 0.00001 0.00001 3.14020 D28 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D29 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D30 1.13572 0.00010 0.00000 0.00011 0.00011 1.13583 D31 -3.03368 0.00009 0.00000 0.00010 0.00010 -3.03358 D32 -0.91180 0.00010 0.00000 0.00011 0.00011 -0.91169 D33 -3.04015 0.00010 0.00000 0.00010 0.00010 -3.04004 D34 -0.92637 0.00009 0.00000 0.00009 0.00009 -0.92628 D35 1.19552 0.00009 0.00000 0.00010 0.00010 1.19562 D36 -0.95540 0.00009 0.00000 0.00010 0.00010 -0.95531 D37 1.15838 0.00008 0.00000 0.00009 0.00009 1.15846 D38 -3.00292 0.00009 0.00000 0.00009 0.00009 -3.00283 D39 -1.00643 -0.00000 0.00000 -0.00000 -0.00000 -1.00643 D40 1.13241 0.00000 0.00000 0.00000 0.00000 1.13241 D41 -3.09163 -0.00000 0.00000 -0.00000 -0.00000 -3.09164 D42 -3.11302 0.00000 0.00000 0.00000 0.00000 -3.11302 D43 -0.97418 0.00001 0.00000 0.00001 0.00001 -0.97417 D44 1.08496 0.00000 0.00000 0.00000 0.00000 1.08497 D45 1.05396 -0.00000 0.00000 -0.00000 -0.00000 1.05396 D46 -3.09038 -0.00000 0.00000 -0.00000 -0.00000 -3.09038 D47 -1.03125 -0.00000 0.00000 -0.00000 -0.00000 -1.03125 D48 -0.00619 0.00003 0.00000 0.00003 0.00003 -0.00615 D49 -3.11535 0.00003 0.00000 0.00003 0.00003 -3.11533 D50 2.07204 0.00004 0.00000 0.00004 0.00004 2.07207 D51 -1.03713 0.00003 0.00000 0.00004 0.00004 -1.03710 D52 -2.10385 0.00003 0.00000 0.00004 0.00004 -2.10381 D53 1.07017 0.00003 0.00000 0.00003 0.00003 1.07020 D54 1.01873 0.00000 0.00000 0.00000 0.00000 1.01873 D55 3.11516 0.00000 0.00000 0.00000 0.00000 3.11516 D56 -1.07428 0.00000 0.00000 0.00000 0.00000 -1.07428 D57 -1.12172 0.00001 0.00000 0.00001 0.00001 -1.12171 D58 0.97470 0.00001 0.00000 0.00001 0.00001 0.97471 D59 3.06845 0.00001 0.00000 0.00001 0.00001 3.06846 D60 3.09025 0.00001 0.00000 0.00001 0.00001 3.09026 D61 -1.09651 0.00000 0.00000 0.00000 0.00000 -1.09651 D62 0.99724 0.00000 0.00000 0.00000 0.00000 0.99724 D63 2.27010 0.00003 0.00000 0.00003 0.00003 2.27013 D64 -0.87489 0.00002 0.00000 0.00002 0.00002 -0.87487 D65 -1.86522 0.00003 0.00000 0.00003 0.00003 -1.86519 D66 1.27297 0.00003 0.00000 0.00003 0.00003 1.27300 D67 0.21546 0.00003 0.00000 0.00003 0.00003 0.21549 D68 -2.92953 0.00003 0.00000 0.00003 0.00003 -2.92951 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D71 3.11536 0.00000 0.00000 0.00000 0.00000 3.11536 D72 -0.01730 0.00000 0.00000 0.00000 0.00000 -0.01730 D73 3.00815 0.00000 0.00000 0.00000 0.00000 3.00815 D74 -0.13423 0.00000 0.00000 0.00000 0.00000 -0.13423 D75 -0.14282 0.00000 0.00000 0.00000 0.00000 -0.14282 D76 2.99799 0.00000 0.00000 0.00000 0.00000 2.99799 D77 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D78 -0.01594 0.00000 0.00000 0.00000 0.00000 -0.01594 D79 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D80 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D81 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D82 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D83 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D84 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D85 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D87 -3.12806 -0.00000 0.00000 -0.00000 -0.00000 -3.12806 D88 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D89 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11626 -0.00000 0.00000 -0.00000 -0.00000 -3.11626 D102 0.02284 -0.00001 0.00000 -0.00001 -0.00001 0.02283 D103 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D104 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D105 -0.00108 0.00001 0.00000 0.00001 0.00001 -0.00107 D106 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D107 -3.11135 0.00000 0.00000 0.00000 0.00000 -3.11135 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D112 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D113 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D118 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D121 3.11552 -0.00000 0.00000 -0.00000 -0.00000 3.11552 D122 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D123 -0.02105 -0.00000 0.00000 -0.00000 -0.00000 -0.02106 D124 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13867 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031554 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.476716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898843 8.115785 6.742281 2 9 0 -1.886179 10.879355 2.937178 3 9 0 2.410054 9.408241 -0.036350 4 8 0 1.158733 8.358661 4.468874 5 7 0 1.096217 11.266409 4.972893 6 7 0 2.330330 11.020958 5.485693 7 7 0 2.358461 12.877173 4.168263 8 7 0 -0.470652 7.313837 6.521500 9 7 0 3.594160 3.988770 12.069018 10 6 0 3.039217 12.017525 4.971799 11 6 0 1.138285 12.364971 4.191068 12 6 0 -0.007751 10.356536 5.187459 13 6 0 0.019145 9.149689 4.214418 14 6 0 -1.283096 8.306215 4.405490 15 6 0 -1.282869 7.080101 3.493280 16 6 0 -1.427306 7.885959 5.838349 17 6 0 -2.153260 7.393768 8.104054 18 6 0 -0.858881 7.030312 7.814018 19 6 0 2.830797 4.510613 11.341857 20 6 0 0.084777 6.386823 8.729113 21 6 0 -0.216580 6.226751 10.091373 22 6 0 0.676818 5.612344 10.950579 23 6 0 1.906768 5.142010 10.461809 24 6 0 2.221062 5.299178 9.103236 25 6 0 1.317781 5.914403 8.252743 26 6 0 0.133462 9.639008 2.780160 27 6 0 1.232489 9.286785 1.994823 28 6 0 1.337264 9.765805 0.697913 29 6 0 0.383826 10.597127 0.130041 30 6 0 -0.713909 10.959705 0.903249 31 6 0 -0.816329 10.480237 2.198972 32 1 0 4.091253 12.128974 5.196417 33 1 0 0.263586 12.750204 3.684118 34 1 0 0.997549 7.911799 5.319752 35 1 0 -2.134730 8.943308 4.148671 36 1 0 -2.703979 7.264376 9.024576 37 1 0 -1.156863 6.595493 10.488794 38 1 0 0.434231 5.496097 12.001356 39 1 0 3.170365 4.936009 8.724073 40 1 0 1.558732 6.030280 7.201682 41 1 0 2.000087 8.642151 2.403645 42 1 0 0.501178 10.951645 -0.887310 43 1 0 -1.487814 11.612399 0.515976 44 1 0 -0.934243 10.923519 5.075235 45 1 0 0.052808 9.994578 6.216433 46 1 0 -0.410248 6.455175 3.697600 47 1 0 -2.182542 6.481264 3.650996 48 1 0 -1.252720 7.380681 2.442794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810574 0.000000 3 F 8.706588 5.428044 0.000000 4 O 4.657391 4.239278 4.792126 0.000000 5 N 5.386806 3.631616 5.501952 2.951769 0.000000 6 N 6.112553 4.928887 5.753275 3.081296 1.358766 7 N 7.545571 4.850135 5.451139 4.684727 2.198920 8 N 2.566706 5.250143 7.462599 2.821315 4.525051 9 N 9.357643 12.684825 13.315882 9.098870 10.467031 10 C 7.322482 5.449279 5.682057 4.144447 2.083129 11 C 6.392392 3.595368 5.313258 4.015982 1.349021 12 C 3.974525 2.977516 5.833801 2.422510 1.446601 13 C 3.996711 2.872864 4.883885 1.410366 2.493166 14 C 2.847367 3.023359 5.880796 2.443214 3.840030 15 C 3.773596 3.886845 5.613930 2.923682 5.037309 16 C 1.742221 4.193779 7.180165 2.964204 4.306347 17 C 1.712199 6.238370 9.547152 5.011471 5.946480 18 C 2.547217 6.297146 8.829992 4.126168 5.462501 19 C 8.184262 11.552030 12.394652 8.052401 9.445277 20 C 3.979799 7.590390 9.558725 4.815719 6.240397 21 C 4.688219 8.695792 10.935806 6.168388 7.302084 22 C 6.063195 9.925974 11.752683 7.055989 8.238754 23 C 6.765510 10.194296 11.343077 6.842636 8.263986 24 C 6.302445 9.275132 10.022582 5.653873 7.343899 25 C 4.990742 7.948041 9.061404 4.507478 6.280962 26 C 5.216655 2.375303 3.628892 2.354193 2.895412 27 C 6.401367 3.626348 2.350974 2.643442 3.578600 28 C 7.563172 4.079814 1.348285 4.028906 4.537111 29 C 7.788113 3.621131 2.355151 4.943348 4.940512 30 C 6.852453 2.348944 3.612345 4.794361 4.464597 31 C 5.528938 1.359714 4.068832 3.681631 3.459846 32 H 8.207121 6.511175 6.132754 4.831589 3.124775 33 H 6.389926 2.946096 5.442235 4.550030 2.134446 34 H 4.152959 4.774823 5.737799 0.974504 3.373938 35 H 2.827627 2.297341 6.195614 3.360244 4.063885 36 H 2.443714 7.126941 10.623082 6.072266 6.846451 37 H 4.402515 8.712651 11.463556 6.686567 7.570931 38 H 6.755000 10.794587 12.810743 8.090578 9.117787 39 H 7.132584 9.714945 9.865290 5.819615 7.645090 40 H 4.942707 7.318943 8.032713 3.612422 5.709507 41 H 6.565085 4.515839 2.590086 2.247980 3.782162 42 H 8.821163 4.509036 2.598083 5.987041 5.898739 43 H 7.279024 2.560911 4.511845 5.763369 5.163432 44 H 3.810784 2.340817 6.293544 3.365519 2.061750 45 H 3.538168 3.911012 6.708032 2.636902 2.062195 46 H 4.268585 4.725461 5.533271 2.584536 5.200364 47 H 3.569425 4.465487 6.576903 3.918885 5.949394 48 H 4.662155 3.589764 4.865498 3.297961 5.197864 6 7 8 9 10 6 N 0.000000 7 N 2.276389 0.000000 8 N 4.760372 6.670255 0.000000 9 N 9.715406 11.956279 7.638961 0.000000 10 C 1.326557 1.359447 6.070044 10.730302 0.000000 11 C 2.214361 1.323519 5.790815 11.758153 2.084180 12 C 2.448882 3.604349 3.354393 10.043807 3.476983 13 C 3.234095 4.400985 2.988791 10.055374 4.233078 14 C 4.646883 5.849006 2.474344 10.057715 5.725113 15 C 5.705723 6.879021 3.143953 10.338522 6.726411 16 C 4.906365 6.483320 1.307366 8.900812 6.145777 17 C 6.333633 8.118732 2.311285 7.768384 7.625744 18 C 5.614038 7.604512 1.379026 6.869177 6.938708 19 C 8.770959 11.030997 6.480238 1.176353 9.847579 20 C 6.085843 8.252008 2.457928 5.405682 7.385860 21 C 7.119232 9.270501 3.740361 4.841630 8.387092 22 C 7.864616 10.079954 4.881445 3.521049 9.074859 23 C 7.713830 9.982260 5.088713 2.600072 8.871041 24 C 6.770327 9.044271 4.239049 3.521141 7.929333 25 C 5.895654 8.139175 2.855541 4.842925 7.139750 26 C 3.749124 4.166913 4.446234 11.409843 4.347878 27 C 4.049541 4.345404 5.223410 11.624795 4.425336 28 C 5.048211 4.771455 6.572281 12.952597 5.121816 29 C 5.714151 5.040340 7.236081 14.018410 5.701865 30 C 5.501812 4.876110 6.701959 13.850191 5.635427 31 C 4.582181 4.438773 5.369341 12.609892 4.991700 32 H 2.100530 2.149295 6.764049 10.665021 1.081505 33 H 3.241510 2.153838 6.176076 12.576247 3.146278 34 H 3.386844 5.275694 1.989314 8.227098 4.598529 35 H 5.103040 5.971971 3.324853 10.958993 6.074379 36 H 7.209707 8.984184 3.354935 7.724298 8.485383 37 H 7.535004 9.579464 4.089783 5.644850 8.800156 38 H 8.750609 10.933449 5.843956 3.501680 9.936280 39 H 6.944017 9.191120 4.874669 3.502217 8.015274 40 H 5.333559 7.531344 2.495709 5.657004 6.558301 41 H 3.907276 4.601925 4.982539 10.845020 4.366733 42 H 6.630669 5.719788 8.310750 15.030456 6.473554 43 H 6.294927 5.452768 7.455103 14.745134 6.364943 44 H 3.291718 3.934623 3.916172 10.840211 4.122612 45 H 2.602795 4.221420 2.748354 9.102948 3.815765 46 H 5.617332 7.009232 2.952178 9.602035 6.667993 47 H 6.658900 7.861038 3.444348 10.509325 7.724084 48 H 5.945511 6.799213 4.153545 11.298738 6.805653 11 12 13 14 15 11 C 0.000000 12 C 2.517936 0.000000 13 C 3.404564 1.550488 0.000000 14 C 4.731021 2.538070 1.563262 0.000000 15 C 5.854805 3.902717 2.549210 1.528228 0.000000 16 C 5.418241 2.922763 2.515230 1.500166 2.483871 17 C 7.131520 4.678432 4.788722 3.907572 4.702680 18 C 6.750779 4.322846 4.268466 3.664144 4.341776 19 C 10.755897 8.950351 8.956941 8.913131 9.226304 20 C 7.579048 5.320760 5.293411 4.924313 5.455734 21 C 8.621311 6.414601 6.567931 6.147430 6.737953 22 C 9.565663 7.495968 7.636831 7.344140 7.848948 23 C 9.596037 7.659989 7.658623 7.540984 7.905086 24 C 8.673363 6.773314 6.601167 6.587125 6.849877 25 C 7.624910 5.557477 5.334941 5.223666 5.547497 26 C 3.229737 2.515925 1.519737 2.534693 3.010405 27 C 3.782538 3.588243 2.533298 3.619530 3.666313 28 C 4.358599 4.723776 3.805634 4.768943 4.678908 29 C 4.492930 5.078258 4.348587 5.128974 5.143804 30 C 4.026803 4.383712 3.844134 4.430651 4.699287 31 C 3.367667 3.098412 2.555465 3.132565 3.667944 32 H 3.128329 4.465809 5.140285 6.642491 7.567891 33 H 1.081896 2.839596 3.647558 4.760424 5.880307 34 H 4.596136 2.646671 1.926501 2.488530 3.037767 35 H 4.735208 2.756870 2.164738 1.094132 2.150987 36 H 8.008861 5.617345 5.840156 4.943713 5.713908 37 H 8.843977 6.600761 6.875660 6.320530 7.013411 38 H 10.424861 8.381432 8.611471 8.279080 8.822974 39 H 8.936831 7.210421 6.929810 7.059870 7.196500 40 H 7.026299 5.022693 4.585278 4.590703 4.788430 41 H 4.218645 3.836685 2.731415 3.859990 3.795405 42 H 5.309738 6.125030 5.432038 6.180264 6.112385 43 H 4.579198 5.058709 4.691945 5.108922 5.426607 44 H 2.674865 1.091994 2.190075 2.724067 4.170850 45 H 3.301382 1.092459 2.173254 2.813312 4.206397 46 H 6.129205 4.195510 2.777028 2.165484 1.092587 47 H 6.777726 4.701933 3.505048 2.169956 1.092196 48 H 5.797975 4.235428 2.808145 2.170186 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226770 1.375368 0.000000 19 C 7.733888 6.605814 5.692826 0.000000 20 C 3.590309 2.532478 1.463546 4.229329 0.000000 21 C 4.723033 3.010332 2.498921 3.714209 1.404347 22 C 5.977588 4.391528 3.769220 2.450824 2.425952 23 C 6.326271 5.207039 4.269110 1.423719 2.805610 24 C 5.537284 4.951804 3.760978 2.450518 2.426242 25 C 4.153534 3.776077 2.485074 3.715168 1.403712 26 C 3.855087 6.214020 5.755846 10.338216 6.780053 27 C 4.879499 7.236678 6.582441 10.617601 7.421433 28 C 6.131945 8.524157 7.933784 11.964165 8.802637 29 C 6.573843 8.960089 8.562125 12.989925 9.579151 30 C 5.857649 8.163285 7.951092 12.771855 9.099081 31 C 4.510946 6.795856 6.590336 11.512180 7.759559 32 H 6.990690 8.358856 7.573112 9.868871 7.842454 33 H 5.582177 7.353120 7.143750 11.537868 8.122595 34 H 2.479825 4.236542 3.231828 7.155042 3.844794 35 H 2.115052 4.248113 4.326905 9.800366 5.695812 36 H 3.488310 1.080461 2.219149 6.602026 2.938462 37 H 4.833744 2.705002 2.726222 4.579943 2.163722 38 H 6.867272 5.048290 4.643249 2.673883 3.409265 39 H 6.178041 5.896268 4.631320 2.673773 3.409653 40 H 3.770762 4.056138 2.686982 4.590054 2.152373 41 H 4.910808 7.162640 6.328022 9.881869 6.983298 42 H 7.638846 10.027420 9.640525 14.016653 10.653008 43 H 6.497512 8.707387 8.640167 13.648644 9.860796 44 H 3.170525 4.808211 4.760638 9.724785 5.913614 45 H 2.603836 3.897957 3.488600 8.003817 4.396644 46 H 2.768457 4.830722 4.180544 8.527623 5.056267 47 H 2.707039 4.545684 4.402758 9.389695 5.562097 48 H 3.437379 5.732451 5.397027 10.203221 6.503418 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789068 2.428052 1.403284 0.000000 25 C 2.415033 2.789335 2.413187 1.384830 0.000000 26 C 8.075881 9.124966 9.076087 7.948175 6.724914 27 C 8.775974 9.696177 9.451120 8.210226 7.109275 28 C 10.157580 11.081723 10.818387 9.559357 8.479926 29 C 10.894439 11.917128 11.782321 10.581206 9.422233 30 C 10.347454 11.466351 11.492589 10.387271 9.143189 31 C 8.985646 10.125042 10.207174 9.150845 7.877145 32 H 8.795127 9.339979 9.017428 8.087457 7.460172 33 H 9.156359 10.194177 10.320938 9.418934 8.289260 34 H 5.204024 6.090696 5.910936 4.757891 3.562945 35 H 6.809896 8.078742 8.404718 7.536598 6.159343 36 H 2.898599 4.227113 5.275326 5.303227 4.311926 37 H 1.085378 2.131247 3.391043 3.874349 3.404067 38 H 2.146031 1.084664 2.159618 3.410373 3.873983 39 H 3.873876 3.410650 2.158435 1.084819 2.147434 40 H 3.397152 3.873844 3.396849 2.142218 1.084534 41 H 8.357567 9.164106 8.785995 7.490582 6.489846 42 H 11.973775 12.987478 12.826927 11.606868 10.468105 43 H 11.059361 12.229768 12.341342 11.285103 10.009800 44 H 6.909147 8.082312 8.397165 7.603548 6.345031 45 H 5.411493 6.481165 6.708786 5.922984 4.732288 46 H 6.400782 7.382261 7.269628 6.122174 4.901821 47 H 6.738563 7.887640 8.056254 7.107459 5.809446 48 H 7.804223 8.901265 8.904977 7.794953 6.520196 26 27 28 29 30 26 C 0.000000 27 C 1.395950 0.000000 28 C 2.408521 1.386512 0.000000 29 C 2.829100 2.432003 1.386585 0.000000 30 C 2.446440 2.789025 2.382199 1.390805 0.000000 31 C 1.395546 2.379844 2.720580 2.394685 1.385380 32 H 5.263301 5.147890 5.779754 6.462177 6.548898 33 H 3.242470 3.973381 4.356241 4.157122 3.448857 34 H 3.190521 3.605681 4.991407 5.875436 5.632434 35 H 2.738889 4.011882 4.963767 5.022712 4.076439 36 H 7.258283 8.306825 9.587602 9.987719 9.141760 37 H 8.387548 9.224944 10.589283 11.211180 10.541595 38 H 10.113587 10.730202 12.116671 12.920959 12.423253 39 H 8.165236 8.244235 9.544969 10.661634 10.608382 40 H 5.882531 6.150011 7.503480 8.499682 8.314708 41 H 2.149366 1.082541 2.147430 3.406392 3.871436 42 H 3.912617 3.407824 2.148997 1.083724 2.163933 43 H 3.413112 3.872404 3.379952 2.163968 1.083936 44 H 2.838544 4.106405 5.065668 5.128234 4.177956 45 H 3.455561 4.440113 5.670646 6.125096 5.454286 46 H 3.357694 3.689993 4.797103 5.523930 5.309557 47 H 4.011680 4.719777 5.647827 5.993638 5.455587 48 H 2.671209 3.163886 3.929561 4.286331 3.933183 31 32 33 34 35 31 C 0.000000 32 H 5.982255 0.000000 33 H 2.919696 4.162211 0.000000 34 H 4.430157 5.231709 5.159860 0.000000 35 H 2.810989 7.071711 4.523294 3.499516 0.000000 36 H 7.777779 9.192078 8.211043 5.276949 5.188189 37 H 9.161241 9.282855 9.284490 5.752664 6.831224 38 H 11.067623 10.182145 11.037556 7.127186 8.952513 39 H 9.445058 8.064189 9.742286 5.016558 8.070736 40 H 7.104233 6.901364 7.694675 2.719687 5.607875 41 H 3.369369 4.932594 4.640166 3.168939 4.498058 42 H 3.388685 7.161457 4.918253 6.929262 6.028477 43 H 2.136623 7.300641 3.794618 6.553452 4.554012 44 H 2.912609 5.169469 2.589744 3.586372 2.494179 45 H 4.138992 4.680290 3.748402 2.456530 3.188437 46 H 4.314152 7.396077 6.331005 2.595192 3.060737 47 H 4.468411 8.581693 6.729357 3.865767 2.512295 48 H 3.139607 7.660729 5.715929 3.690891 2.475835 36 37 38 39 40 36 H 0.000000 37 H 2.232690 0.000000 38 H 4.672943 2.455218 0.000000 39 H 6.326097 4.959135 4.305893 0.000000 40 H 4.797566 4.301049 4.958501 2.472340 0.000000 41 H 8.237914 8.917666 10.220843 7.419761 5.480677 42 H 11.050542 12.293938 13.995900 11.648653 9.527331 43 H 9.632271 11.168526 13.153607 11.560522 9.227142 44 H 5.667326 6.934551 8.905099 8.124783 5.889014 45 H 4.789525 5.591973 7.338062 6.449538 4.353640 46 H 5.855995 6.833552 8.401508 6.355634 4.041782 47 H 5.455321 6.915240 8.806053 7.535086 5.177633 48 H 6.740885 8.084789 9.887546 8.061920 5.689890 41 42 43 44 45 41 H 0.000000 42 H 4.290789 0.000000 43 H 4.954908 2.522280 0.000000 44 H 4.577371 6.132957 4.644119 0.000000 45 H 4.489800 7.181934 6.122586 1.771873 0.000000 46 H 3.502413 6.486166 6.154741 4.705162 4.368789 47 H 4.870287 6.912517 6.053061 4.829114 4.890975 48 H 3.489067 5.188212 4.655678 4.425254 4.772547 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770105 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398085 0.0702774 0.0646452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4909544462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000534 -0.000265 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1317 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2897 2411. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977523 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010288 -0.000037315 0.000011065 2 9 0.000001810 0.000004453 0.000004473 3 9 -0.000003644 -0.000001068 -0.000000842 4 8 -0.000055763 -0.000058232 0.000075115 5 7 -0.000132697 0.000198978 0.000159168 6 7 0.000035557 -0.000066812 -0.000115693 7 7 0.000002822 -0.000011550 -0.000015483 8 7 0.000013111 0.000027485 0.000004273 9 7 -0.010064851 0.006882838 -0.009585145 10 6 0.000004792 -0.000015018 -0.000021239 11 6 0.000000989 -0.000006003 -0.000017420 12 6 0.000017035 -0.000059551 -0.000093257 13 6 0.000031308 -0.000013712 0.000002038 14 6 -0.000032910 0.000013918 -0.000086521 15 6 -0.000025323 -0.000000549 -0.000000182 16 6 0.000024110 0.000005179 0.000011920 17 6 -0.000016585 0.000004162 -0.000000224 18 6 0.000025842 -0.000011289 0.000002695 19 6 0.009797454 -0.006694642 0.009322782 20 6 -0.000041804 0.000028420 -0.000037216 21 6 0.000030828 -0.000033733 0.000074998 22 6 -0.000193122 0.000078863 0.000065816 23 6 0.000336157 -0.000230393 0.000322833 24 6 0.000042623 0.000030462 -0.000218687 25 6 0.000075304 -0.000034241 0.000023899 26 6 0.000103241 0.000003664 0.000009597 27 6 -0.000025358 -0.000040739 -0.000015769 28 6 -0.000001986 -0.000000562 -0.000000849 29 6 -0.000002227 0.000000235 0.000000321 30 6 -0.000003319 -0.000001514 0.000000030 31 6 0.000016415 0.000024085 0.000008103 32 1 -0.000000959 0.000002535 0.000001494 33 1 -0.000008026 0.000015206 0.000024695 34 1 0.000007189 0.000011878 0.000002064 35 1 0.000009471 0.000020903 0.000015938 36 1 0.000001166 0.000005039 0.000003779 37 1 0.000008309 -0.000006887 0.000006649 38 1 0.000003531 0.000002198 -0.000007667 39 1 -0.000006344 0.000002234 -0.000000107 40 1 0.000006744 -0.000005008 0.000004227 41 1 0.000002021 0.000005420 0.000001294 42 1 -0.000003295 -0.000001024 -0.000000441 43 1 -0.000001087 0.000001432 0.000001338 44 1 -0.000060920 -0.000092865 0.000038533 45 1 0.000095451 0.000052706 0.000013125 46 1 -0.000005539 -0.000004318 0.000006407 47 1 -0.000004582 0.000004084 -0.000004506 48 1 0.000007350 0.000000651 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064851 RMS 0.001804403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510648 RMS 0.000962709 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316066 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56949 0.00000 0.00000 0.00000 0.00000 2.56949 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66521 0.00000 0.00000 0.00000 0.00000 2.66521 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54928 0.00000 0.00000 0.00000 0.00000 2.54928 R9 2.73368 -0.00000 0.00000 -0.00001 -0.00001 2.73367 R10 2.50683 -0.00000 0.00000 -0.00000 -0.00000 2.50683 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50109 -0.00000 0.00000 -0.00001 -0.00001 2.50108 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.93000 0.00000 0.00000 0.00001 0.00001 2.93001 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R25 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63720 -0.00000 0.00000 -0.00001 -0.00001 2.63719 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85571 0.00000 0.00000 0.00001 0.00001 1.85571 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12179 0.00000 0.00000 0.00001 0.00001 2.12181 A5 2.24204 -0.00001 0.00000 -0.00003 -0.00003 2.24200 A6 1.77568 -0.00000 0.00000 -0.00000 -0.00000 1.77567 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02242 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13686 -0.00000 0.00000 -0.00001 -0.00001 2.13685 A14 2.21365 0.00000 0.00000 0.00001 0.00001 2.21366 A15 1.96411 0.00000 0.00000 0.00001 0.00001 1.96412 A16 1.88143 -0.00001 0.00000 -0.00002 -0.00002 1.88141 A17 1.88157 0.00001 0.00000 0.00003 0.00003 1.88160 A18 1.93303 0.00000 0.00000 0.00001 0.00001 1.93304 A19 1.90948 -0.00001 0.00000 -0.00002 -0.00002 1.90946 A20 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89215 A21 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A22 1.92668 0.00000 0.00000 0.00001 0.00001 1.92669 A23 1.86510 -0.00000 0.00000 -0.00000 -0.00000 1.86510 A24 1.90585 -0.00000 0.00000 -0.00001 -0.00001 1.90584 A25 1.92086 0.00001 0.00000 0.00003 0.00003 1.92089 A26 1.93022 -0.00001 0.00000 -0.00002 -0.00002 1.93021 A27 1.93886 0.00000 0.00000 0.00001 0.00001 1.93887 A28 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A29 1.88130 -0.00000 0.00000 -0.00001 -0.00001 1.88128 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A32 1.88861 -0.00000 0.00000 -0.00001 -0.00001 1.88860 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14100 -0.00001 0.00000 -0.00003 -0.00003 2.14097 A41 2.15477 0.00000 0.00000 0.00001 0.00001 2.15479 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10151 0.00000 0.00000 0.00001 0.00001 2.10152 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08853 -0.00000 0.00000 -0.00001 -0.00001 2.08852 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20323 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09688 -0.00002 0.00000 -0.00006 -0.00006 2.09682 A50 2.07068 0.00004 0.00000 0.00013 0.00013 2.07081 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11124 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09714 A53 2.07479 -0.00001 0.00000 -0.00004 -0.00004 2.07475 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09206 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09640 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09755 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09079 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11068 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08069 0.00001 0.00000 0.00002 0.00002 2.08070 A65 2.09180 -0.00001 0.00000 -0.00004 -0.00004 2.09176 A66 2.10473 0.00000 0.00000 0.00001 0.00001 2.10473 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13639 A68 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 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-0.00003 -0.00980 D11 -3.13374 -0.00001 0.00000 -0.00002 -0.00002 -3.13375 D12 -3.05176 0.00006 0.00000 0.00018 0.00018 -3.05158 D13 0.10746 0.00006 0.00000 0.00019 0.00019 0.10765 D14 -1.41750 0.00010 0.00000 0.00032 0.00032 -1.41718 D15 2.72902 0.00010 0.00000 0.00032 0.00032 2.72934 D16 0.68973 0.00010 0.00000 0.00032 0.00032 0.69006 D17 1.61400 0.00003 0.00000 0.00009 0.00009 1.61409 D18 -0.52266 0.00003 0.00000 0.00009 0.00009 -0.52257 D19 -2.56195 0.00003 0.00000 0.00009 0.00009 -2.56185 D20 -0.00387 -0.00000 0.00000 -0.00001 -0.00001 -0.00388 D21 3.12838 -0.00001 0.00000 -0.00002 -0.00002 3.12835 D22 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D23 -3.13372 0.00000 0.00000 0.00001 0.00001 -3.13372 D24 0.00677 0.00001 0.00000 0.00002 0.00002 0.00678 D25 3.12977 0.00000 0.00000 0.00001 0.00001 3.12978 D26 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D27 3.14020 0.00001 0.00000 0.00002 0.00002 3.14022 D28 0.00836 0.00000 0.00000 0.00000 0.00000 0.00837 D29 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D30 1.13583 0.00010 0.00000 0.00032 0.00032 1.13616 D31 -3.03358 0.00010 0.00000 0.00032 0.00032 -3.03326 D32 -0.91169 0.00010 0.00000 0.00031 0.00031 -0.91138 D33 -3.04004 0.00009 0.00000 0.00030 0.00030 -3.03974 D34 -0.92628 0.00009 0.00000 0.00030 0.00030 -0.92597 D35 1.19562 0.00009 0.00000 0.00029 0.00029 1.19591 D36 -0.95531 0.00009 0.00000 0.00029 0.00029 -0.95502 D37 1.15846 0.00009 0.00000 0.00029 0.00029 1.15875 D38 -3.00283 0.00009 0.00000 0.00028 0.00028 -3.00255 D39 -1.00643 0.00000 0.00000 0.00001 0.00001 -1.00643 D40 1.13241 0.00000 0.00000 0.00001 0.00001 1.13243 D41 -3.09164 0.00000 0.00000 0.00000 0.00000 -3.09163 D42 -3.11302 0.00000 0.00000 0.00001 0.00001 -3.11300 D43 -0.97417 0.00001 0.00000 0.00002 0.00002 -0.97415 D44 1.08497 0.00000 0.00000 0.00001 0.00001 1.08497 D45 1.05396 -0.00000 0.00000 -0.00000 -0.00000 1.05395 D46 -3.09038 0.00000 0.00000 0.00000 0.00000 -3.09038 D47 -1.03125 -0.00000 0.00000 -0.00001 -0.00001 -1.03125 D48 -0.00615 0.00003 0.00000 0.00010 0.00010 -0.00605 D49 -3.11533 0.00003 0.00000 0.00009 0.00009 -3.11523 D50 2.07207 0.00004 0.00000 0.00011 0.00011 2.07219 D51 -1.03710 0.00003 0.00000 0.00010 0.00010 -1.03699 D52 -2.10381 0.00003 0.00000 0.00010 0.00010 -2.10371 D53 1.07020 0.00003 0.00000 0.00009 0.00009 1.07030 D54 1.01873 0.00001 0.00000 0.00003 0.00003 1.01876 D55 3.11516 0.00001 0.00000 0.00003 0.00003 3.11518 D56 -1.07428 0.00001 0.00000 0.00003 0.00003 -1.07425 D57 -1.12171 0.00000 0.00000 0.00001 0.00001 -1.12170 D58 0.97471 0.00000 0.00000 0.00001 0.00001 0.97472 D59 3.06846 0.00000 0.00000 0.00001 0.00001 3.06847 D60 3.09026 0.00001 0.00000 0.00002 0.00002 3.09027 D61 -1.09651 0.00001 0.00000 0.00002 0.00002 -1.09649 D62 0.99724 0.00001 0.00000 0.00002 0.00002 0.99726 D63 2.27013 0.00003 0.00000 0.00009 0.00009 2.27023 D64 -0.87487 0.00002 0.00000 0.00007 0.00007 -0.87480 D65 -1.86519 0.00003 0.00000 0.00011 0.00011 -1.86508 D66 1.27300 0.00003 0.00000 0.00008 0.00008 1.27308 D67 0.21549 0.00003 0.00000 0.00010 0.00010 0.21560 D68 -2.92951 0.00002 0.00000 0.00008 0.00008 -2.92943 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14102 -0.00000 0.00000 -0.00001 -0.00001 -3.14103 D71 3.11536 0.00000 0.00000 0.00001 0.00001 3.11537 D72 -0.01730 0.00000 0.00000 0.00000 0.00000 -0.01730 D73 3.00815 0.00000 0.00000 0.00001 0.00001 3.00817 D74 -0.13423 0.00000 0.00000 0.00002 0.00002 -0.13421 D75 -0.14282 0.00001 0.00000 0.00002 0.00002 -0.14280 D76 2.99799 0.00001 0.00000 0.00002 0.00002 2.99801 D77 3.13652 0.00000 0.00000 0.00001 0.00001 3.13653 D78 -0.01594 0.00000 0.00000 0.00001 0.00001 -0.01593 D79 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D80 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D81 -3.13795 -0.00000 0.00000 -0.00001 -0.00001 -3.13795 D82 -0.00268 -0.00000 0.00000 -0.00001 -0.00001 -0.00269 D83 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D84 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D85 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D86 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D87 -3.12806 -0.00000 0.00000 -0.00000 -0.00000 -3.12806 D88 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D89 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14144 D94 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D95 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11626 -0.00000 0.00000 -0.00001 -0.00001 -3.11627 D102 0.02283 -0.00001 0.00000 -0.00002 -0.00002 0.02282 D103 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00538 D104 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13371 D105 -0.00107 0.00001 0.00000 0.00002 0.00002 -0.00105 D106 3.11621 0.00000 0.00000 0.00001 0.00001 3.11622 D107 -3.11135 0.00000 0.00000 0.00001 0.00001 -3.11134 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00264 0.00000 0.00000 0.00001 0.00001 0.00265 D112 -3.13786 0.00000 0.00000 0.00001 0.00001 -3.13785 D113 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D118 3.13415 -0.00000 0.00000 -0.00001 -0.00001 3.13414 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 3.11552 -0.00000 0.00000 -0.00001 -0.00001 3.11551 D122 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D123 -0.02106 -0.00000 0.00000 -0.00001 -0.00001 -0.02106 D124 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031837 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.906207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898275 8.115186 6.742895 2 9 0 -1.885789 10.879235 2.938041 3 9 0 2.409876 9.407950 -0.036215 4 8 0 1.159218 8.358361 4.469196 5 7 0 1.096428 11.266307 4.973138 6 7 0 2.330873 11.020944 5.485183 7 7 0 2.357987 12.877352 4.168000 8 7 0 -0.470007 7.313462 6.521975 9 7 0 3.577313 4.000681 12.052554 10 6 0 3.039324 12.017684 4.971025 11 6 0 1.137898 12.364976 4.191429 12 6 0 -0.007249 10.356164 5.188026 13 6 0 0.019583 9.149376 4.214901 14 6 0 -1.282628 8.305866 4.406057 15 6 0 -1.282475 7.079796 3.493790 16 6 0 -1.426721 7.885530 5.838904 17 6 0 -2.152624 7.393181 8.104589 18 6 0 -0.858212 7.029855 7.814476 19 6 0 2.831111 4.510727 11.341715 20 6 0 0.085461 6.386437 8.729494 21 6 0 -0.215990 6.226301 10.091829 22 6 0 0.677295 5.612018 10.951021 23 6 0 1.907511 5.141749 10.462109 24 6 0 2.221906 5.299012 9.103290 25 6 0 1.318580 5.914147 8.252990 26 6 0 0.133732 9.638753 2.780650 27 6 0 1.232616 9.286488 1.995133 28 6 0 1.337224 9.765556 0.698226 29 6 0 0.383755 10.596966 0.130535 30 6 0 -0.713836 10.959589 0.903928 31 6 0 -0.816088 10.480069 2.199644 32 1 0 4.091471 12.129253 5.195059 33 1 0 0.262852 12.750148 3.685035 34 1 0 0.998150 7.911469 5.320071 35 1 0 -2.134291 8.942969 4.149352 36 1 0 -2.703307 7.263704 9.025124 37 1 0 -1.156316 6.594946 10.489212 38 1 0 0.434683 5.495719 12.001774 39 1 0 3.171226 4.935963 8.724092 40 1 0 1.559477 6.030117 7.201934 41 1 0 2.000236 8.641790 2.403812 42 1 0 0.500976 10.951520 -0.886818 43 1 0 -1.487752 11.612357 0.516804 44 1 0 -0.933897 10.922960 5.076150 45 1 0 0.053719 9.994139 6.216951 46 1 0 -0.409840 6.454858 3.698012 47 1 0 -2.182136 6.480952 3.651545 48 1 0 -1.252406 7.380431 2.443320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810614 0.000000 3 F 8.706552 5.428040 0.000000 4 O 4.657477 4.239259 4.792130 0.000000 5 N 5.386953 3.631125 5.502023 2.951957 0.000000 6 N 6.113040 4.928312 5.752724 3.081291 1.358767 7 N 7.545634 4.849217 5.451135 4.684981 2.198919 8 N 2.566721 5.250121 7.462605 2.821363 4.525218 9 N 9.330320 12.658370 13.294352 9.074352 10.443287 10 C 7.322848 5.448470 5.681493 4.144548 2.083126 11 C 6.392291 3.594592 5.313653 4.016289 1.349023 12 C 3.974624 2.977406 5.833892 2.422516 1.446596 13 C 3.996774 2.872844 4.883886 1.410368 2.493174 14 C 2.847365 3.023426 5.880727 2.443227 3.840014 15 C 3.773530 3.886976 5.613795 2.923699 5.037314 16 C 1.742244 4.193807 7.180130 2.964245 4.306447 17 C 1.712162 6.238348 9.547166 5.011582 5.946716 18 C 2.547173 6.297084 8.830010 4.126239 5.462723 19 C 8.183345 11.551138 12.394253 8.051771 9.444879 20 C 3.979678 7.590257 9.558771 4.815763 6.240625 21 C 4.688059 8.695672 10.935965 6.168539 7.302404 22 C 6.062910 9.925766 11.752885 7.056111 8.239038 23 C 6.765314 10.194091 11.343177 6.842627 8.264192 24 C 6.302267 9.274824 10.022438 5.653649 7.343941 25 C 4.990674 7.947878 9.061375 4.507402 6.281114 26 C 5.216676 2.375297 3.628889 2.354191 2.895293 27 C 6.401363 3.626344 2.350972 2.643444 3.578651 28 C 7.563147 4.079812 1.348284 4.028908 4.537082 29 C 7.788084 3.621132 2.355150 4.943347 4.940316 30 C 6.852441 2.348947 3.612344 4.794357 4.464259 31 C 5.528952 1.359715 4.068826 3.681624 3.459503 32 H 8.207624 6.510324 6.131842 4.831626 3.124773 33 H 6.389532 2.945331 5.443133 4.550404 2.134443 34 H 4.153079 4.774810 5.737789 0.974496 3.374161 35 H 2.827607 2.297423 6.195533 3.360249 4.063751 36 H 2.443687 7.126919 10.623102 6.072384 6.846708 37 H 4.402322 8.712488 11.463652 6.686697 7.571231 38 H 6.754704 10.794354 12.810937 8.090698 9.118076 39 H 7.132422 9.714642 9.865156 5.819374 7.645109 40 H 4.942650 7.318783 8.032666 3.612309 5.709608 41 H 6.565087 4.515834 2.590085 2.247989 3.782379 42 H 8.821124 4.509038 2.598083 5.987040 5.898537 43 H 7.279011 2.560916 4.511845 5.763363 5.163009 44 H 3.810566 2.340837 6.293834 3.365515 2.061728 45 H 3.538552 3.911053 6.707994 2.636768 2.062214 46 H 4.268525 4.725579 5.533173 2.584568 5.200465 47 H 3.569316 4.465625 6.576737 3.918912 5.949388 48 H 4.662091 3.589924 4.865310 3.297947 5.197792 6 7 8 9 10 6 N 0.000000 7 N 2.276391 0.000000 8 N 4.760808 6.670504 0.000000 9 N 9.693713 11.935168 7.612004 0.000000 10 C 1.326557 1.359448 6.070466 10.710267 0.000000 11 C 2.214364 1.323516 5.790906 11.734967 2.084179 12 C 2.448888 3.604328 3.354341 10.018134 3.476974 13 C 3.233952 4.400925 2.988791 10.029721 4.232936 14 C 4.646887 5.848866 2.474335 10.031080 5.725037 15 C 5.705663 6.878894 3.143980 10.312659 6.726285 16 C 4.906674 6.483380 1.307345 8.873661 6.146012 17 C 6.334327 8.119019 2.311325 7.741296 7.626374 18 C 5.614683 7.604863 1.379019 6.841862 6.939340 19 C 8.771096 11.031158 6.479397 1.149894 9.848017 20 C 6.086550 8.252489 2.457857 5.378437 7.386633 21 C 7.120133 9.271116 3.740361 4.815285 8.388076 22 C 7.865506 10.080634 4.881358 3.495695 9.075908 23 C 7.714530 9.982900 5.088574 2.572895 8.871950 24 C 6.770752 9.044714 4.238819 3.495847 7.929965 25 C 5.896174 8.139639 2.855440 4.816629 7.140407 26 C 3.748651 4.166603 4.446234 11.384828 4.347358 27 C 4.049069 4.345356 5.223414 11.601253 4.424879 28 C 5.047603 4.771222 6.572283 12.929522 5.121136 29 C 5.713430 5.039729 7.236078 13.994439 5.700949 30 C 5.501083 4.875251 6.701951 13.825058 5.634452 31 C 4.581559 4.438033 5.369332 12.584288 4.990893 32 H 2.100530 2.149295 6.764587 10.647220 1.081505 33 H 3.241511 2.153839 6.175992 12.552060 3.146279 34 H 3.387071 5.276023 1.989390 8.201992 4.598829 35 H 5.102952 5.971623 3.324827 10.932028 6.074151 36 H 7.210479 8.984508 3.354975 7.697976 8.486098 37 H 7.535930 9.580014 4.089774 5.619741 8.801129 38 H 8.751548 10.934149 5.843872 3.480495 9.937385 39 H 6.944330 9.191572 4.874463 3.481138 8.015839 40 H 5.333913 7.531732 2.495620 5.631944 6.558800 41 H 3.906986 4.602209 4.982552 10.822444 4.366571 42 H 6.629913 5.719135 8.310746 15.006844 6.472576 43 H 6.294161 5.451711 7.455092 14.719580 6.363866 44 H 3.291752 3.934576 3.915875 10.813842 4.122616 45 H 2.602930 4.221466 2.748337 9.076977 3.815876 46 H 5.617351 7.009293 2.952217 9.576990 6.668008 47 H 6.658905 7.860877 3.444391 10.483317 7.723994 48 H 5.945264 6.798941 4.153560 11.273255 6.805318 11 12 13 14 15 11 C 0.000000 12 C 2.517914 0.000000 13 C 3.404594 1.550494 0.000000 14 C 4.730897 2.538068 1.563267 0.000000 15 C 5.854745 3.902721 2.549219 1.528227 0.000000 16 C 5.418199 2.922768 2.515251 1.500165 2.483863 17 C 7.131556 4.678487 4.788776 3.907560 4.702642 18 C 6.750884 4.322813 4.268470 3.664104 4.341754 19 C 10.755593 8.949487 8.956184 8.912311 9.225597 20 C 7.579221 5.320651 5.293366 4.924225 5.455694 21 C 8.621546 6.414564 6.567963 6.147383 6.737950 22 C 9.565912 7.495842 7.636806 7.344023 7.848909 23 C 9.596288 7.659791 7.658522 7.540849 7.905031 24 C 8.673483 6.772977 6.600900 6.586876 6.849699 25 C 7.625097 5.557279 5.334816 5.223553 5.547451 26 C 3.229697 2.515952 1.519735 2.534681 3.010394 27 C 3.782826 3.588319 2.533301 3.619478 3.666217 28 C 4.358805 4.723846 3.805634 4.768891 4.678814 29 C 4.492822 5.078295 4.348584 5.128943 5.143763 30 C 4.026375 4.383706 3.844128 4.430652 4.699312 31 C 3.367216 3.098387 2.555456 3.132584 3.667996 32 H 3.128327 4.465804 5.140102 6.642421 7.567737 33 H 1.081896 2.839559 3.647671 4.760255 5.880264 34 H 4.596421 2.646658 1.926501 2.488558 3.037801 35 H 4.734884 2.756859 2.164735 1.094133 2.150992 36 H 8.008897 5.617416 5.840217 4.943704 5.713864 37 H 8.844135 6.600734 6.875669 6.320441 7.013339 38 H 10.425098 8.381312 8.611440 8.278949 8.822909 39 H 8.936984 7.210066 6.929538 7.059638 7.196355 40 H 7.026471 5.022463 4.585129 4.590591 4.788408 41 H 4.219160 3.836785 2.731423 3.859926 3.795270 42 H 5.309625 6.125069 5.432035 6.180231 6.112338 43 H 4.578575 5.058678 4.691936 5.108938 5.426665 44 H 2.674785 1.091993 2.190086 2.723934 4.170765 45 H 3.301371 1.092459 2.173245 2.813437 4.206473 46 H 6.129310 4.195523 2.777049 2.165483 1.092587 47 H 6.777599 4.701933 3.505057 2.169957 1.092196 48 H 5.797856 4.235424 2.808135 2.170179 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226717 1.375382 0.000000 19 C 7.733005 6.604933 5.691970 0.000000 20 C 3.590193 2.532403 1.463476 4.228543 0.000000 21 C 4.722953 3.010196 2.498896 3.713521 1.404448 22 C 5.977415 4.391259 3.769079 2.450389 2.425938 23 C 6.326094 5.206875 4.268973 1.423001 2.805543 24 C 5.537037 4.951713 3.760849 2.450116 2.426234 25 C 4.153413 3.776085 2.485059 3.714506 1.403814 26 C 3.855090 6.214044 5.755841 10.337521 6.780017 27 C 4.879480 7.236705 6.582454 10.617046 7.421447 28 C 6.131921 8.524166 7.933789 11.963644 8.802648 29 C 6.573826 8.960078 8.562109 12.989319 9.579125 30 C 5.857647 8.163265 7.951059 12.771134 9.099015 31 C 4.510956 6.795851 6.590304 11.511411 7.759482 32 H 6.991006 8.359693 7.573940 9.869743 7.843487 33 H 5.581964 7.352828 7.143587 11.537277 8.122491 34 H 2.479891 4.236690 3.231931 7.154368 3.844853 35 H 2.115046 4.248068 4.326837 9.799493 5.695688 36 H 3.488314 1.080463 2.219173 6.601156 2.938404 37 H 4.833641 2.704854 2.726210 4.579335 2.163815 38 H 6.867094 5.048026 4.643125 2.673716 3.409274 39 H 6.177813 5.896192 4.631214 2.673659 3.409669 40 H 3.770648 4.056159 2.686987 4.589487 2.152470 41 H 4.910786 7.162690 6.328060 9.881404 6.983354 42 H 7.638825 10.027401 9.640507 14.016075 10.652985 43 H 6.497516 8.707352 8.640120 13.647873 9.860706 44 H 3.170275 4.807918 4.760297 9.723647 5.913210 45 H 2.604007 3.898218 3.488651 8.002807 4.396521 46 H 2.768445 4.830700 4.180542 8.526992 5.056265 47 H 2.707034 4.545616 4.402734 9.388991 5.562058 48 H 3.437368 5.732410 5.397000 10.202536 6.503376 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789339 2.428561 1.403555 0.000000 25 C 2.415300 2.789606 2.413223 1.384702 0.000000 26 C 8.075919 9.124967 9.076021 7.947931 6.724809 27 C 8.776086 9.696290 9.451139 8.210028 7.109209 28 C 10.157685 11.081840 10.818421 9.559172 8.479867 29 C 10.894484 11.917164 11.782303 10.580995 9.422153 30 C 10.347434 11.466292 11.492500 10.387023 9.143080 31 C 8.985614 10.124956 10.207057 9.150579 7.877021 32 H 8.796444 9.341416 9.018687 8.088371 7.461059 33 H 9.156249 10.194078 10.320920 9.418855 8.289251 34 H 5.204191 6.090815 5.910909 4.757653 3.562862 35 H 6.809787 8.078549 8.404543 7.536337 6.159215 36 H 2.898415 4.226773 5.275155 5.303192 4.311968 37 H 1.085369 2.131090 3.391100 3.874611 3.404304 38 H 2.145929 1.084650 2.159881 3.410875 3.874240 39 H 3.874133 3.411152 2.158709 1.084805 2.147342 40 H 3.397391 3.874108 3.396921 2.142075 1.084528 41 H 8.357742 9.164304 8.786071 7.490415 6.489805 42 H 11.973823 12.987525 12.826922 11.606667 10.468032 43 H 11.059299 12.229652 12.341219 11.284841 10.009679 44 H 6.908765 8.081841 8.396699 7.603009 6.344617 45 H 5.411471 6.480991 6.708473 5.922517 4.731983 46 H 6.400836 7.382302 7.269620 6.122017 4.901799 47 H 6.738533 7.887569 8.056207 7.107327 5.809439 48 H 7.804221 8.901237 8.904929 7.794765 6.520140 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408518 1.386512 0.000000 29 C 2.829098 2.432004 1.386585 0.000000 30 C 2.446439 2.789026 2.382199 1.390804 0.000000 31 C 1.395543 2.379842 2.720576 2.394681 1.385378 32 H 5.262667 5.147222 5.778793 6.460995 6.547739 33 H 3.242740 3.974060 4.356959 4.157556 3.448851 34 H 3.190515 3.605671 4.991398 5.875428 5.632428 35 H 2.738866 4.011823 4.963701 5.022664 4.076423 36 H 7.258312 8.306859 9.587616 9.987707 9.141739 37 H 8.387545 9.225007 10.589329 11.211162 10.541516 38 H 10.113576 10.730306 12.116776 12.920976 12.423170 39 H 8.164992 8.244038 9.544791 10.661433 10.608144 40 H 5.882410 6.149923 7.503406 8.499594 8.314596 41 H 2.149367 1.082541 2.147430 3.406393 3.871437 42 H 3.912614 3.407825 2.148997 1.083724 2.163932 43 H 3.413111 3.872406 3.379952 2.163969 1.083936 44 H 2.838721 4.106639 5.065944 5.128507 4.178182 45 H 3.455556 4.440080 5.670622 6.125095 5.454306 46 H 3.357709 3.689931 4.797048 5.523925 5.309606 47 H 4.011659 4.719668 5.647709 5.993571 5.455593 48 H 2.671177 3.163741 3.929422 4.286268 3.933212 31 32 33 34 35 31 C 0.000000 32 H 5.981342 0.000000 33 H 2.919547 4.162212 0.000000 34 H 4.430151 5.232014 5.160119 0.000000 35 H 2.810996 7.071494 4.522886 3.499538 0.000000 36 H 7.777775 9.193039 8.210708 5.277102 5.188147 37 H 9.161161 9.284173 9.284254 5.752823 6.831066 38 H 11.067517 10.183675 11.037410 7.127306 8.952300 39 H 9.444798 8.065007 9.742290 5.016298 8.070492 40 H 7.104104 6.902028 7.694714 2.719555 5.607752 41 H 3.369367 4.932212 4.640974 3.168929 4.497992 42 H 3.388682 7.160163 4.918699 6.929254 6.028426 43 H 2.136623 7.299382 3.794321 6.553446 4.554015 44 H 2.912786 5.169488 2.589600 3.586277 2.494046 45 H 4.139016 4.680430 3.748323 2.456392 3.188622 46 H 4.314218 7.396061 6.331142 2.595231 3.060741 47 H 4.468451 8.581602 6.729184 3.865822 2.512296 48 H 3.139667 7.660314 5.715919 3.690894 2.475841 36 37 38 39 40 36 H 0.000000 37 H 2.232481 0.000000 38 H 4.672600 2.455080 0.000000 39 H 6.326067 4.959384 4.306413 0.000000 40 H 4.797612 4.301251 4.958751 2.472220 0.000000 41 H 8.237973 8.917796 10.221036 7.419589 5.480609 42 H 11.050521 12.293918 13.995926 11.648466 9.527252 43 H 9.632231 11.168401 13.153461 11.560272 9.227024 44 H 5.667042 6.934148 8.904617 8.124262 5.888614 45 H 4.789812 5.592039 7.337921 6.449011 4.353270 46 H 5.855966 6.833538 8.401525 6.355513 4.041792 47 H 5.455242 6.915127 8.805949 7.534998 5.177662 48 H 6.740837 8.084714 9.887489 8.061764 5.689854 41 42 43 44 45 41 H 0.000000 42 H 4.290790 0.000000 43 H 4.954909 2.522280 0.000000 44 H 4.577582 6.133243 4.644315 0.000000 45 H 4.489744 7.181933 6.122617 1.771869 0.000000 46 H 3.502298 6.486157 6.154817 4.705086 4.368804 47 H 4.870144 6.912439 6.053106 4.828979 4.891098 48 H 3.488878 5.188145 4.655755 4.425240 4.772601 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770104 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399736 0.0703257 0.0646967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3785120136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000487 0.000195 -0.000275 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3437 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2942 2736. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28902952 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011316 -0.000005272 -0.000066469 2 9 0.000001393 0.000007119 0.000003198 3 9 -0.000000980 -0.000001767 -0.000003075 4 8 -0.000048386 -0.000052243 0.000063931 5 7 -0.000131087 0.000199322 0.000155673 6 7 0.000033284 -0.000065562 -0.000116448 7 7 0.000006916 -0.000009817 -0.000015328 8 7 0.000001407 0.000034247 0.000028432 9 7 0.030589899 -0.020906993 0.029116478 10 6 0.000005495 -0.000012723 -0.000022463 11 6 0.000000109 -0.000008103 -0.000014179 12 6 0.000014606 -0.000062944 -0.000090943 13 6 0.000021513 -0.000020966 0.000001760 14 6 -0.000031279 0.000009227 -0.000082250 15 6 -0.000022900 0.000008406 -0.000003992 16 6 -0.000044428 0.000040100 -0.000011862 17 6 0.000050932 -0.000024779 0.000000449 18 6 -0.000075726 0.000025150 -0.000009424 19 6 -0.029753425 0.020341256 -0.028327397 20 6 0.000133554 -0.000081948 0.000115343 21 6 -0.000089337 0.000095264 -0.000228941 22 6 0.000597703 -0.000235607 -0.000199168 23 6 -0.001013694 0.000697021 -0.000983936 24 6 -0.000121864 -0.000090278 0.000661999 25 6 -0.000218641 0.000120390 -0.000069901 26 6 0.000107006 0.000005132 0.000013502 27 6 -0.000026049 -0.000038819 -0.000017375 28 6 -0.000004937 0.000000371 0.000000263 29 6 -0.000000815 -0.000000306 -0.000000648 30 6 -0.000004539 -0.000001057 0.000000332 31 6 0.000016740 0.000022757 0.000007609 32 1 -0.000000627 0.000002723 0.000001290 33 1 -0.000007840 0.000014819 0.000024636 34 1 -0.000005109 0.000003832 0.000016484 35 1 0.000009666 0.000020972 0.000012945 36 1 0.000008060 0.000002055 -0.000000124 37 1 -0.000020046 0.000012854 -0.000017972 38 1 0.000001402 -0.000004557 0.000023996 39 1 0.000023186 -0.000009359 -0.000005379 40 1 -0.000018330 0.000010639 -0.000014973 41 1 0.000001931 0.000005151 0.000002440 42 1 -0.000003198 -0.000000984 -0.000000664 43 1 -0.000001196 0.000001612 0.000001047 44 1 -0.000061161 -0.000093536 0.000038535 45 1 0.000094379 0.000050376 0.000012004 46 1 -0.000004858 -0.000004987 0.000006515 47 1 -0.000005467 0.000004481 -0.000002999 48 1 0.000008055 -0.000002668 -0.000002951 ------------------------------------------------------------------- Cartesian Forces: Max 0.030589899 RMS 0.005480937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122350 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314906 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56949 0.00000 0.00000 0.00000 0.00000 2.56949 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66521 -0.00000 0.00000 -0.00000 -0.00000 2.66521 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84155 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54928 0.00000 0.00000 0.00000 0.00000 2.54928 R9 2.73367 0.00000 0.00000 0.00000 0.00000 2.73367 R10 2.50683 0.00000 0.00000 0.00000 0.00000 2.50683 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50108 0.00000 0.00000 0.00000 0.00000 2.50108 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.93001 0.00000 0.00000 0.00000 0.00000 2.93001 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83490 0.00000 0.00000 0.00000 0.00000 2.83490 R25 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63719 0.00000 0.00000 0.00000 0.00000 2.63720 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85571 -0.00001 0.00000 -0.00001 -0.00001 1.85570 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12181 0.00001 0.00000 0.00001 0.00001 2.12181 A5 2.24200 -0.00001 0.00000 -0.00001 -0.00001 2.24199 A6 1.77567 0.00000 0.00000 0.00000 0.00000 1.77567 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02242 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13685 -0.00000 0.00000 -0.00000 -0.00000 2.13685 A14 2.21366 0.00000 0.00000 0.00000 0.00000 2.21366 A15 1.96412 0.00001 0.00000 0.00001 0.00001 1.96412 A16 1.88141 -0.00001 0.00000 -0.00001 -0.00001 1.88140 A17 1.88160 0.00001 0.00000 0.00001 0.00001 1.88161 A18 1.93304 0.00000 0.00000 0.00000 0.00000 1.93304 A19 1.90946 -0.00001 0.00000 -0.00001 -0.00001 1.90945 A20 1.89215 -0.00000 0.00000 -0.00000 -0.00000 1.89215 A21 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A22 1.92669 -0.00001 0.00000 -0.00001 -0.00001 1.92668 A23 1.86510 -0.00000 0.00000 -0.00000 -0.00000 1.86510 A24 1.90584 -0.00001 0.00000 -0.00001 -0.00001 1.90583 A25 1.92089 0.00001 0.00000 0.00001 0.00001 1.92090 A26 1.93021 0.00001 0.00000 0.00001 0.00001 1.93021 A27 1.93887 0.00000 0.00000 0.00001 0.00001 1.93888 A28 1.92622 -0.00001 0.00000 -0.00002 -0.00002 1.92621 A29 1.88128 0.00000 0.00000 0.00000 0.00000 1.88129 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90411 A32 1.88860 0.00000 0.00000 0.00000 0.00000 1.88860 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14097 0.00002 0.00000 0.00002 0.00002 2.14099 A41 2.15479 -0.00001 0.00000 -0.00001 -0.00001 2.15478 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08852 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11124 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09206 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09640 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09079 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08070 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09176 0.00003 0.00000 0.00004 0.00004 2.09179 A66 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12008 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A81 2.07868 0.00000 0.00000 0.00000 0.00000 2.07868 A82 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05371 A83 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D2 3.13833 -0.00001 0.00000 -0.00001 -0.00001 3.13833 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12074 -0.00000 0.00000 -0.00000 -0.00000 -3.12074 D5 1.24547 -0.00001 0.00000 -0.00001 -0.00001 1.24545 D6 -0.85569 -0.00000 0.00000 -0.00000 -0.00000 -0.85569 D7 -2.95560 -0.00000 0.00000 -0.00000 -0.00000 -2.95560 D8 0.00793 0.00001 0.00000 0.00001 0.00001 0.00794 D9 3.05781 -0.00005 0.00000 -0.00006 -0.00006 3.05776 D10 -0.00980 -0.00001 0.00000 -0.00001 -0.00001 -0.00981 D11 -3.13375 -0.00000 0.00000 -0.00001 -0.00001 -3.13376 D12 -3.05158 0.00006 0.00000 0.00006 0.00006 -3.05152 D13 0.10765 0.00006 0.00000 0.00006 0.00006 0.10771 D14 -1.41718 0.00010 0.00000 0.00011 0.00011 -1.41708 D15 2.72934 0.00010 0.00000 0.00011 0.00011 2.72944 D16 0.69006 0.00010 0.00000 0.00011 0.00011 0.69016 D17 1.61409 0.00003 0.00000 0.00003 0.00003 1.61412 D18 -0.52257 0.00003 0.00000 0.00003 0.00003 -0.52254 D19 -2.56185 0.00003 0.00000 0.00003 0.00003 -2.56182 D20 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D21 3.12835 -0.00001 0.00000 -0.00001 -0.00001 3.12835 D22 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D23 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D24 0.00678 0.00001 0.00000 0.00001 0.00001 0.00679 D25 3.12978 0.00000 0.00000 0.00000 0.00000 3.12978 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14022 0.00001 0.00000 0.00001 0.00001 3.14023 D28 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D29 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D30 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0.00003 0.00003 -0.00602 D49 -3.11523 0.00003 0.00000 0.00003 0.00003 -3.11521 D50 2.07219 0.00004 0.00000 0.00004 0.00004 2.07223 D51 -1.03699 0.00003 0.00000 0.00004 0.00004 -1.03696 D52 -2.10371 0.00003 0.00000 0.00004 0.00004 -2.10367 D53 1.07030 0.00003 0.00000 0.00003 0.00003 1.07033 D54 1.01876 0.00000 0.00000 0.00000 0.00000 1.01876 D55 3.11518 0.00000 0.00000 0.00000 0.00000 3.11518 D56 -1.07425 0.00000 0.00000 0.00000 0.00000 -1.07425 D57 -1.12170 0.00001 0.00000 0.00001 0.00001 -1.12169 D58 0.97472 0.00001 0.00000 0.00001 0.00001 0.97473 D59 3.06847 0.00001 0.00000 0.00001 0.00001 3.06848 D60 3.09027 0.00000 0.00000 0.00001 0.00001 3.09028 D61 -1.09649 0.00000 0.00000 0.00000 0.00000 -1.09648 D62 0.99726 0.00000 0.00000 0.00000 0.00000 0.99727 D63 2.27023 0.00003 0.00000 0.00003 0.00003 2.27026 D64 -0.87480 0.00002 0.00000 0.00002 0.00002 -0.87477 D65 -1.86508 0.00003 0.00000 0.00003 0.00003 -1.86505 D66 1.27308 0.00002 0.00000 0.00003 0.00003 1.27311 D67 0.21560 0.00003 0.00000 0.00003 0.00003 0.21563 D68 -2.92943 0.00003 0.00000 0.00003 0.00003 -2.92940 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 3.11537 0.00000 0.00000 0.00000 0.00000 3.11538 D72 -0.01730 0.00000 0.00000 0.00000 0.00000 -0.01730 D73 3.00817 0.00000 0.00000 0.00000 0.00000 3.00817 D74 -0.13421 0.00000 0.00000 0.00000 0.00000 -0.13421 D75 -0.14280 0.00000 0.00000 0.00000 0.00000 -0.14280 D76 2.99801 0.00000 0.00000 0.00000 0.00000 2.99801 D77 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D78 -0.01593 0.00000 0.00000 0.00000 0.00000 -0.01593 D79 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D80 3.12643 0.00000 0.00000 0.00000 0.00000 3.12643 D81 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D82 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D83 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D84 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D85 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D87 -3.12806 -0.00000 0.00000 -0.00000 -0.00000 -3.12806 D88 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D89 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D95 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11627 -0.00000 0.00000 -0.00000 -0.00000 -3.11628 D102 0.02282 -0.00001 0.00000 -0.00001 -0.00001 0.02281 D103 -0.00538 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D104 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D105 -0.00105 0.00001 0.00000 0.00001 0.00001 -0.00104 D106 3.11622 0.00000 0.00000 0.00000 0.00000 3.11623 D107 -3.11134 0.00000 0.00000 0.00000 0.00000 -3.11133 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D112 -3.13785 0.00000 0.00000 0.00000 0.00000 -3.13785 D113 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D117 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D118 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11551 D122 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D123 -0.02106 -0.00000 0.00000 -0.00000 -0.00000 -0.02106 D124 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031552 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.467364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898858 8.115672 6.742253 2 9 0 -1.885742 10.879740 2.937463 3 9 0 2.410043 9.407907 -0.036354 4 8 0 1.158829 8.358518 4.468940 5 7 0 1.096155 11.266554 4.972803 6 7 0 2.330614 11.021119 5.484778 7 7 0 2.357749 12.877570 4.167654 8 7 0 -0.470628 7.313815 6.521565 9 7 0 3.594010 3.988690 12.069181 10 6 0 3.039085 12.017846 4.970619 11 6 0 1.137639 12.365244 4.191123 12 6 0 -0.007543 10.356425 5.187651 13 6 0 0.019294 9.149638 4.214524 14 6 0 -1.283006 8.306246 4.405548 15 6 0 -1.282876 7.080173 3.493286 16 6 0 -1.427263 7.885940 5.838390 17 6 0 -2.153326 7.393614 8.104030 18 6 0 -0.858919 7.030216 7.814048 19 6 0 2.830665 4.510526 11.341996 20 6 0 0.084713 6.386723 8.729169 21 6 0 -0.216724 6.226562 10.091401 22 6 0 0.676652 5.612159 10.950633 23 6 0 1.906658 5.141915 10.461919 24 6 0 2.221030 5.299168 9.103373 25 6 0 1.317772 5.914390 8.252854 26 6 0 0.133641 9.639002 2.780283 27 6 0 1.232561 9.286601 1.994877 28 6 0 1.337359 9.765648 0.697978 29 6 0 0.384050 10.597172 0.130186 30 6 0 -0.713574 10.959934 0.903467 31 6 0 -0.816016 10.480433 2.199175 32 1 0 4.091247 12.129364 5.194611 33 1 0 0.262586 12.750467 3.684781 34 1 0 0.997617 7.911647 5.319807 35 1 0 -2.134589 8.943422 4.148756 36 1 0 -2.704088 7.264169 9.024519 37 1 0 -1.157053 6.595230 10.488781 38 1 0 0.434002 5.495845 12.001389 39 1 0 3.170375 4.936068 8.724252 40 1 0 1.558785 6.030332 7.201815 41 1 0 2.000062 8.641813 2.403638 42 1 0 0.501417 10.951706 -0.887158 43 1 0 -1.487370 11.612796 0.516261 44 1 0 -0.934174 10.923242 5.075749 45 1 0 0.053378 9.994384 6.216574 46 1 0 -0.410318 6.455155 3.697598 47 1 0 -2.182608 6.481413 3.650957 48 1 0 -1.252674 7.380795 2.442814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810707 0.000000 3 F 8.706538 5.428043 0.000000 4 O 4.657440 4.239268 4.792121 0.000000 5 N 5.386942 3.630971 5.502047 2.952030 0.000000 6 N 6.113121 4.928130 5.752535 3.081307 1.358766 7 N 7.545605 4.848909 5.451145 4.685084 2.198921 8 N 2.566706 5.250158 7.462558 2.821312 4.525220 9 N 9.357643 12.684736 13.315918 9.098855 10.467338 10 C 7.322897 5.448205 5.681307 4.144602 2.083128 11 C 6.392217 3.594332 5.313795 4.016401 1.349023 12 C 3.974602 2.977388 5.833921 2.422519 1.446598 13 C 3.996763 2.872856 4.883886 1.410368 2.493181 14 C 2.847364 3.023481 5.880711 2.443216 3.840001 15 C 3.773519 3.887043 5.613764 2.923694 5.037316 16 C 1.742222 4.193855 7.180105 2.964218 4.306441 17 C 1.712199 6.238437 9.547123 5.011515 5.946712 18 C 2.547217 6.297166 8.829968 4.126189 5.462743 19 C 8.184263 11.551951 12.394680 8.052389 9.445585 20 C 3.979799 7.590373 9.558718 4.815729 6.240678 21 C 4.688217 8.695776 10.935825 6.168423 7.302412 22 C 6.063193 9.925934 11.752711 7.056013 8.239091 23 C 6.765511 10.194233 11.343095 6.842630 8.264292 24 C 6.302447 9.275064 10.022578 5.653836 7.344158 25 C 4.990745 7.947993 9.061385 4.507442 6.281204 26 C 5.216684 2.375299 3.628892 2.354190 2.895255 27 C 6.401349 3.626345 2.350974 2.643437 3.578668 28 C 7.563148 4.079813 1.348285 4.028901 4.537072 29 C 7.788116 3.621133 2.355150 4.943343 4.940254 30 C 6.852497 2.348946 3.612345 4.794357 4.464150 31 C 5.529003 1.359716 4.068828 3.681626 3.459392 32 H 8.207709 6.510045 6.131539 4.831661 3.124774 33 H 6.389381 2.945067 5.443448 4.550535 2.134440 34 H 4.153010 4.774819 5.737787 0.974504 3.374244 35 H 2.827632 2.297495 6.195528 3.360242 4.063706 36 H 2.443713 7.127012 10.623058 6.072316 6.846703 37 H 4.402511 8.712659 11.463585 6.686626 7.571277 38 H 6.754996 10.794550 12.810785 8.090615 9.118144 39 H 7.132587 9.714860 9.865276 5.819551 7.645314 40 H 4.942714 7.318895 8.032667 3.612343 5.709689 41 H 6.565045 4.515835 2.590086 2.247977 3.782449 42 H 8.821160 4.509039 2.598083 5.987036 5.898473 43 H 7.279090 2.560915 4.511846 5.763364 5.162872 44 H 3.810468 2.340864 6.293935 3.365514 2.061722 45 H 3.538587 3.911089 6.707975 2.636722 2.062224 46 H 4.268497 4.725636 5.533134 2.584566 5.200497 47 H 3.569303 4.465701 6.576706 3.918905 5.949382 48 H 4.662096 3.589995 4.865280 3.297950 5.197785 6 7 8 9 10 6 N 0.000000 7 N 2.276392 0.000000 8 N 4.760881 6.670530 0.000000 9 N 9.716254 11.957201 7.638965 0.000000 10 C 1.326558 1.359447 6.070537 10.731490 0.000000 11 C 2.214363 1.323517 5.790890 11.758580 2.084178 12 C 2.448894 3.604327 3.354287 10.043639 3.476977 13 C 3.233912 4.400914 2.988763 10.055328 4.232899 14 C 4.646883 5.848820 2.474349 10.057725 5.725011 15 C 5.705647 6.878862 3.144012 10.338629 6.726253 16 C 4.906733 6.483366 1.307366 8.900815 6.146051 17 C 6.334429 8.119029 2.311284 7.768384 7.626462 18 C 5.614795 7.604912 1.379026 6.869178 6.939451 19 C 8.771823 11.031874 6.480241 1.176353 9.848743 20 C 6.086688 8.252588 2.457930 5.405683 7.386783 21 C 7.120230 9.271170 3.740363 4.841629 8.388186 22 C 7.865622 10.080728 4.881448 3.521048 9.076039 23 C 7.714707 9.983066 5.088716 2.600072 8.872158 24 C 6.771038 9.045009 4.239052 3.521142 7.930290 25 C 5.896336 8.139797 2.855544 4.842925 7.140600 26 C 3.748497 4.166506 4.446214 11.409812 4.347191 27 C 4.048911 4.345350 5.223374 11.624797 4.424734 28 C 5.047397 4.771153 6.572249 12.952605 5.120911 29 C 5.713186 5.039529 7.236064 14.018398 5.700642 30 C 5.500840 4.874964 6.701957 13.850151 5.634124 31 C 4.581355 4.437788 5.369340 12.609841 4.990626 32 H 2.100532 2.149294 6.764689 10.666655 1.081505 33 H 3.241508 2.153841 6.175931 12.576378 3.146278 34 H 3.387169 5.276154 1.989313 8.227083 4.598956 35 H 5.102922 5.971514 3.324846 10.958984 6.074080 36 H 7.210594 8.984520 3.354935 7.724297 8.486200 37 H 7.536070 9.580098 4.089786 5.644848 8.801275 38 H 8.751686 10.934261 5.843958 3.501679 9.937539 39 H 6.944584 9.191866 4.874672 3.502219 8.016145 40 H 5.334032 7.531875 2.495714 5.657004 6.558952 41 H 3.906889 4.602317 4.982490 10.845042 4.366527 42 H 6.629656 5.718920 8.310733 15.030450 6.472245 43 H 6.293905 5.451355 7.455110 14.745080 6.363503 44 H 3.291766 3.934564 3.915765 10.839767 4.122620 45 H 2.602981 4.221487 2.748282 9.102606 3.815920 46 H 5.617361 7.009320 2.952240 9.602161 6.668020 47 H 6.658904 7.860830 3.444439 10.509495 7.723968 48 H 5.945204 6.798879 4.153587 11.298835 6.805236 11 12 13 14 15 11 C 0.000000 12 C 2.517909 0.000000 13 C 3.404609 1.550494 0.000000 14 C 4.730852 2.538055 1.563261 0.000000 15 C 5.854729 3.902714 2.549219 1.528228 0.000000 16 C 5.418152 2.922731 2.515234 1.500167 2.483872 17 C 7.131507 4.678450 4.788753 3.907572 4.702647 18 C 6.750878 4.322785 4.268464 3.664148 4.341800 19 C 10.756297 8.950191 8.956898 8.913141 9.226405 20 C 7.579263 5.320657 5.293392 4.924319 5.455790 21 C 8.621542 6.414537 6.567935 6.147435 6.737986 22 C 9.565962 7.495874 7.636822 7.344147 7.849002 23 C 9.596392 7.659842 7.658586 7.540993 7.905177 24 C 8.673717 6.773128 6.601107 6.587135 6.849994 25 C 7.625197 5.557302 5.334884 5.223676 5.547604 26 C 3.229686 2.515959 1.519736 2.534682 3.010399 27 C 3.782928 3.588340 2.533299 3.619462 3.666193 28 C 4.358881 4.723869 3.805635 4.768883 4.678798 29 C 4.492792 5.078313 4.348588 5.128951 5.143769 30 C 4.026235 4.383713 3.844134 4.430676 4.699342 31 C 3.367066 3.098386 2.555463 3.132611 3.668031 32 H 3.128326 4.465808 5.140052 6.642397 7.567697 33 H 1.081896 2.839547 3.647710 4.760195 5.880252 34 H 4.596526 2.646648 1.926496 2.488537 3.037791 35 H 4.734780 2.756847 2.164731 1.094134 2.150989 36 H 8.008842 5.617380 5.840193 4.943712 5.713864 37 H 8.844160 6.600753 6.875689 6.320535 7.013412 38 H 10.425162 8.381361 8.611472 8.279086 8.823015 39 H 8.937222 7.210200 6.929729 7.059880 7.196641 40 H 7.026574 5.022481 4.585195 4.590715 4.788569 41 H 4.219337 3.836808 2.731416 3.859895 3.795225 42 H 5.309595 6.125088 5.432038 6.180239 6.112344 43 H 4.578369 5.058680 4.691943 5.108972 5.426709 44 H 2.674760 1.091993 2.190087 2.723880 4.170727 45 H 3.301371 1.092459 2.173238 2.813459 4.206484 46 H 6.129346 4.195520 2.777052 2.165483 1.092587 47 H 6.777557 4.701920 3.505054 2.169956 1.092196 48 H 5.797836 4.235428 2.808142 2.170185 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226771 1.375368 0.000000 19 C 7.733890 6.605814 5.692827 0.000000 20 C 3.590310 2.532478 1.463547 4.229330 0.000000 21 C 4.723034 3.010329 2.498921 3.714209 1.404348 22 C 5.977589 4.391526 3.769220 2.450823 2.425952 23 C 6.326273 5.207039 4.269111 1.423719 2.805611 24 C 5.537287 4.951805 3.760980 2.450519 2.426243 25 C 4.153537 3.776079 2.485075 3.715168 1.403712 26 C 3.855083 6.214038 5.755844 10.338188 6.780041 27 C 4.879457 7.236669 6.582425 10.617601 7.421423 28 C 6.131906 8.524144 7.933768 11.964171 8.802629 29 C 6.573828 8.960092 8.562119 12.989914 9.579143 30 C 5.857666 8.163310 7.951097 12.771820 9.099073 31 C 4.510975 6.795893 6.590345 11.512135 7.759549 32 H 6.991069 8.359829 7.574094 9.870466 7.843682 33 H 5.581867 7.352705 7.143522 11.537964 8.122483 34 H 2.479845 4.236590 3.231854 7.155030 3.844806 35 H 2.115050 4.248111 4.326899 9.800358 5.695804 36 H 3.488309 1.080461 2.219149 6.602025 2.938461 37 H 4.833745 2.704998 2.726223 4.579941 2.163722 38 H 6.867272 5.048287 4.643249 2.673882 3.409266 39 H 6.178044 5.896270 4.631321 2.673775 3.409653 40 H 3.770768 4.056143 2.686985 4.590053 2.152374 41 H 4.910745 7.162618 6.327998 9.881886 6.983289 42 H 7.638829 10.027419 9.640518 14.016647 10.653001 43 H 6.497547 8.707424 8.640179 13.648597 9.860788 44 H 3.170167 4.807816 4.760210 9.724340 5.913173 45 H 2.604008 3.898210 3.488625 8.003498 4.396514 46 H 2.768449 4.830675 4.180562 8.527741 5.056326 47 H 2.707047 4.545638 4.402802 9.389855 5.562189 48 H 3.437380 5.732426 5.397046 10.203310 6.503463 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789068 2.428052 1.403283 0.000000 25 C 2.415032 2.789335 2.413187 1.384830 0.000000 26 C 8.075887 9.124962 9.076063 7.948133 6.724875 27 C 8.775988 9.696191 9.451117 8.210201 7.109244 28 C 10.157593 11.081739 10.818389 9.559340 8.479902 29 C 10.894446 11.917132 11.782312 10.581183 9.422209 30 C 10.347454 11.466341 11.492561 10.387234 9.143160 31 C 8.985644 10.125027 10.207138 9.150798 7.877109 32 H 8.796604 9.341585 9.018947 8.088740 7.461295 33 H 9.156192 10.194091 10.320981 9.419050 8.289311 34 H 5.204060 6.090719 5.910929 4.757852 3.562906 35 H 6.809887 8.078732 8.404710 7.536593 6.159339 36 H 2.898594 4.227109 5.275326 5.303229 4.311929 37 H 1.085378 2.131246 3.391043 3.874348 3.404067 38 H 2.146030 1.084664 2.159618 3.410373 3.873982 39 H 3.873876 3.410649 2.158435 1.084819 2.147433 40 H 3.397152 3.873844 3.396849 2.142217 1.084534 41 H 8.357588 9.164133 8.786006 7.490564 6.489814 42 H 11.973782 12.987484 12.826921 11.606850 10.468085 43 H 11.059356 12.229749 12.341306 11.285062 10.009772 44 H 6.908712 8.081870 8.396719 7.603109 6.344593 45 H 5.411444 6.481025 6.708506 5.922616 4.731964 46 H 6.400816 7.382320 7.269733 6.122312 4.901946 47 H 6.738618 7.887727 8.056399 7.107642 5.809616 48 H 7.804250 8.901312 8.905055 7.795052 6.520284 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408520 1.386512 0.000000 29 C 2.829100 2.432004 1.386585 0.000000 30 C 2.446441 2.789025 2.382199 1.390805 0.000000 31 C 1.395544 2.379841 2.720576 2.394682 1.385379 32 H 5.262463 5.147007 5.778474 6.460597 6.547350 33 H 3.242831 3.974292 4.357209 4.157713 3.448855 34 H 3.190516 3.605670 4.991398 5.875430 5.632432 35 H 2.738872 4.011816 4.963703 5.022682 4.076458 36 H 7.258307 8.306822 9.587595 9.987726 9.141789 37 H 8.387573 9.224973 10.589309 11.211201 10.541611 38 H 10.113593 10.730228 12.116698 12.920971 12.423247 39 H 8.165177 8.244195 9.544940 10.661598 10.608332 40 H 5.882472 6.149952 7.503433 8.499645 8.314673 41 H 2.149366 1.082541 2.147430 3.406392 3.871436 42 H 3.912617 3.407825 2.148997 1.083724 2.163933 43 H 3.413112 3.872405 3.379952 2.163969 1.083936 44 H 2.838778 4.106714 5.066040 5.128609 4.178271 45 H 3.455551 4.440062 5.670611 6.125097 5.454320 46 H 3.357714 3.689905 4.797026 5.523926 5.309630 47 H 4.011665 4.719646 5.647694 5.993582 5.455631 48 H 2.671190 3.163722 3.929408 4.286280 3.933249 31 32 33 34 35 31 C 0.000000 32 H 5.981040 0.000000 33 H 2.919496 4.162211 0.000000 34 H 4.430155 5.232146 5.160209 0.000000 35 H 2.811033 7.071426 4.522755 3.499519 0.000000 36 H 7.777820 9.193198 8.210568 5.277000 5.188187 37 H 9.161259 9.284370 9.284220 5.752725 6.831215 38 H 11.067613 10.183871 11.037432 7.127222 8.952502 39 H 9.444996 8.065351 9.742502 5.016493 8.070731 40 H 7.104188 6.902204 7.694796 2.719597 5.607876 41 H 3.369366 4.932098 4.641248 3.168924 4.497971 42 H 3.388684 7.159725 4.918862 6.929256 6.028446 43 H 2.136624 7.298957 3.794227 6.553451 4.554061 44 H 2.912854 5.169498 2.589552 3.586235 2.493993 45 H 4.139032 4.680484 3.748298 2.456333 3.188667 46 H 4.314247 7.396065 6.331186 2.595229 3.060739 47 H 4.468490 8.581578 6.729127 3.865807 2.512289 48 H 3.139711 7.660208 5.715931 3.690895 2.475846 36 37 38 39 40 36 H 0.000000 37 H 2.232680 0.000000 38 H 4.672936 2.455216 0.000000 39 H 6.326100 4.959135 4.305893 0.000000 40 H 4.797571 4.301050 4.958500 2.472338 0.000000 41 H 8.237900 8.917702 10.220884 7.419726 5.480607 42 H 11.050544 12.293957 13.995913 11.648624 9.527299 43 H 9.632311 11.168538 13.153590 11.560468 9.227112 44 H 5.666939 6.934139 8.904663 8.124356 5.888596 45 H 4.789807 5.592061 7.337971 6.449084 4.353236 46 H 5.855934 6.833549 8.401553 6.355804 4.041952 47 H 5.455256 6.915241 8.806118 7.535307 5.177846 48 H 6.740849 8.084790 9.887581 8.062042 5.690004 41 42 43 44 45 41 H 0.000000 42 H 4.290790 0.000000 43 H 4.954909 2.522281 0.000000 44 H 4.577645 6.133350 4.644399 0.000000 45 H 4.489711 7.181936 6.122641 1.771868 0.000000 46 H 3.502248 6.486156 6.154853 4.705053 4.368798 47 H 4.870099 6.912452 6.053162 4.828919 4.891114 48 H 3.488839 5.188155 4.655805 4.425236 4.772618 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770106 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398205 0.0702749 0.0646443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5003449709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000534 -0.000265 0.000360 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2617 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2916 2751. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977580 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010157 -0.000037022 0.000011169 2 9 0.000002126 0.000004943 0.000004687 3 9 -0.000003653 -0.000001060 -0.000000844 4 8 -0.000055952 -0.000058602 0.000074972 5 7 -0.000131578 0.000196556 0.000155064 6 7 0.000035385 -0.000066550 -0.000115401 7 7 0.000002789 -0.000011429 -0.000015239 8 7 0.000013073 0.000027291 0.000004183 9 7 -0.010064598 0.006882735 -0.009585486 10 6 0.000004682 -0.000014735 -0.000020903 11 6 0.000000392 -0.000004776 -0.000015896 12 6 0.000017048 -0.000058887 -0.000091018 13 6 0.000031176 -0.000014000 0.000002133 14 6 -0.000033361 0.000014663 -0.000086375 15 6 -0.000024840 -0.000000846 0.000000222 16 6 0.000023709 0.000005349 0.000011951 17 6 -0.000016533 0.000004296 -0.000000163 18 6 0.000025806 -0.000011380 0.000002665 19 6 0.009797214 -0.006694591 0.009323085 20 6 -0.000041812 0.000028398 -0.000037216 21 6 0.000030841 -0.000033712 0.000075008 22 6 -0.000193126 0.000078830 0.000065802 23 6 0.000336171 -0.000230363 0.000322843 24 6 0.000042622 0.000030437 -0.000218699 25 6 0.000075270 -0.000034329 0.000023879 26 6 0.000103474 0.000004150 0.000009775 27 6 -0.000025061 -0.000040225 -0.000015567 28 6 -0.000002008 -0.000000578 -0.000000857 29 6 -0.000002286 0.000000158 0.000000288 30 6 -0.000003346 -0.000001535 0.000000024 31 6 0.000015995 0.000023410 0.000007816 32 1 -0.000000922 0.000002453 0.000001389 33 1 -0.000008005 0.000014944 0.000024469 34 1 0.000007112 0.000011784 0.000001997 35 1 0.000009499 0.000020550 0.000014984 36 1 0.000001130 0.000004920 0.000003745 37 1 0.000008382 -0.000006752 0.000006679 38 1 0.000003538 0.000002182 -0.000007671 39 1 -0.000006328 0.000002254 -0.000000109 40 1 0.000006764 -0.000004960 0.000004232 41 1 0.000001990 0.000005381 0.000001277 42 1 -0.000003297 -0.000001001 -0.000000432 43 1 -0.000001109 0.000001416 0.000001337 44 1 -0.000061129 -0.000093272 0.000038538 45 1 0.000095747 0.000053056 0.000013194 46 1 -0.000005479 -0.000004241 0.000006299 47 1 -0.000004533 0.000004027 -0.000004407 48 1 0.000007177 0.000000663 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064598 RMS 0.001804398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510652 RMS 0.000962710 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316080 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56949 0.00000 0.00000 0.00000 0.00000 2.56949 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66521 0.00000 0.00000 0.00000 0.00000 2.66521 R6 1.84155 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54928 0.00000 0.00000 0.00000 0.00000 2.54929 R9 2.73367 -0.00000 0.00000 -0.00001 -0.00001 2.73367 R10 2.50683 -0.00000 0.00000 -0.00000 -0.00000 2.50683 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50108 -0.00000 0.00000 -0.00000 -0.00000 2.50108 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.93001 0.00000 0.00000 0.00001 0.00001 2.93002 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83490 -0.00000 0.00000 -0.00000 -0.00000 2.83490 R25 2.06761 0.00000 0.00000 0.00000 0.00000 2.06762 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63720 -0.00000 0.00000 -0.00001 -0.00001 2.63719 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85570 0.00000 0.00000 0.00001 0.00001 1.85570 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12181 0.00000 0.00000 0.00001 0.00001 2.12183 A5 2.24199 -0.00001 0.00000 -0.00003 -0.00003 2.24196 A6 1.77567 -0.00000 0.00000 -0.00000 -0.00000 1.77567 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13685 -0.00000 0.00000 -0.00001 -0.00001 2.13684 A14 2.21366 0.00000 0.00000 0.00001 0.00001 2.21367 A15 1.96412 0.00000 0.00000 0.00001 0.00001 1.96413 A16 1.88140 -0.00001 0.00000 -0.00003 -0.00003 1.88137 A17 1.88161 0.00001 0.00000 0.00003 0.00003 1.88164 A18 1.93304 0.00000 0.00000 0.00001 0.00001 1.93305 A19 1.90945 -0.00001 0.00000 -0.00002 -0.00002 1.90944 A20 1.89215 -0.00000 0.00000 -0.00000 -0.00000 1.89215 A21 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A22 1.92668 0.00000 0.00000 0.00001 0.00001 1.92669 A23 1.86510 -0.00000 0.00000 -0.00000 -0.00000 1.86510 A24 1.90583 -0.00000 0.00000 -0.00001 -0.00001 1.90582 A25 1.92090 0.00001 0.00000 0.00003 0.00003 1.92092 A26 1.93021 -0.00001 0.00000 -0.00002 -0.00002 1.93019 A27 1.93888 0.00000 0.00000 0.00001 0.00001 1.93888 A28 1.92621 0.00001 0.00000 0.00002 0.00002 1.92623 A29 1.88129 -0.00000 0.00000 -0.00001 -0.00001 1.88127 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A32 1.88860 -0.00000 0.00000 -0.00001 -0.00001 1.88859 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A39 1.98741 0.00000 0.00000 0.00001 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3.11551 -0.00000 0.00000 -0.00001 -0.00001 3.11550 D122 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00208 D123 -0.02106 -0.00000 0.00000 -0.00001 -0.00001 -0.02107 D124 -3.13866 0.00000 0.00000 0.00001 0.00001 -3.13865 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031840 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.870454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898290 8.115075 6.742866 2 9 0 -1.885351 10.879621 2.938328 3 9 0 2.409864 9.407615 -0.036220 4 8 0 1.159315 8.358216 4.469261 5 7 0 1.096367 11.266451 4.973047 6 7 0 2.331158 11.021106 5.484266 7 7 0 2.357271 12.877752 4.167393 8 7 0 -0.469983 7.313439 6.522040 9 7 0 3.577161 4.000599 12.052717 10 6 0 3.039190 12.018008 4.969843 11 6 0 1.137250 12.365249 4.191486 12 6 0 -0.007039 10.356051 5.188218 13 6 0 0.019734 9.149324 4.215006 14 6 0 -1.282537 8.305896 4.406115 15 6 0 -1.282481 7.079866 3.493796 16 6 0 -1.426677 7.885511 5.838945 17 6 0 -2.152689 7.393029 8.104566 18 6 0 -0.858248 7.029759 7.814507 19 6 0 2.830978 4.510639 11.341854 20 6 0 0.085397 6.386336 8.729550 21 6 0 -0.216134 6.226114 10.091857 22 6 0 0.677128 5.611834 10.951076 23 6 0 1.907400 5.141653 10.462219 24 6 0 2.221873 5.299000 9.103428 25 6 0 1.318570 5.914133 8.253102 26 6 0 0.133912 9.638747 2.780773 27 6 0 1.232689 9.286303 1.995187 28 6 0 1.337319 9.765399 0.698292 29 6 0 0.383979 10.597012 0.130681 30 6 0 -0.713500 10.959818 0.904146 31 6 0 -0.815774 10.480266 2.199847 32 1 0 4.091463 12.129648 5.193251 33 1 0 0.261848 12.750411 3.685701 34 1 0 0.998219 7.911314 5.320125 35 1 0 -2.134149 8.943082 4.149436 36 1 0 -2.703415 7.263499 9.025067 37 1 0 -1.156505 6.594687 10.489200 38 1 0 0.434454 5.495470 12.001807 39 1 0 3.171234 4.936018 8.724271 40 1 0 1.559529 6.030166 7.202066 41 1 0 2.000212 8.641452 2.403805 42 1 0 0.501214 10.951581 -0.886665 43 1 0 -1.487308 11.612755 0.517090 44 1 0 -0.933826 10.922680 5.076665 45 1 0 0.054292 9.993943 6.217093 46 1 0 -0.409910 6.454837 3.698011 47 1 0 -2.182202 6.481100 3.651507 48 1 0 -1.252360 7.380544 2.443340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810745 0.000000 3 F 8.706501 5.428039 0.000000 4 O 4.657527 4.239249 4.792126 0.000000 5 N 5.387088 3.630477 5.502118 2.952219 0.000000 6 N 6.113609 4.927552 5.751983 3.081304 1.358766 7 N 7.545666 4.847986 5.451144 4.685342 2.198920 8 N 2.566721 5.250135 7.462564 2.821360 4.525388 9 N 9.330321 12.658281 13.294389 9.074338 10.443594 10 C 7.323262 5.447392 5.680745 4.144707 2.083125 11 C 6.392113 3.593552 5.314192 4.016710 1.349025 12 C 3.974699 2.977278 5.834012 2.422525 1.446594 13 C 3.996825 2.872835 4.883887 1.410370 2.493190 14 C 2.847363 3.023548 5.880642 2.443229 3.839985 15 C 3.773454 3.887176 5.613630 2.923710 5.037321 16 C 1.742245 4.193883 7.180070 2.964260 4.306540 17 C 1.712161 6.238414 9.547138 5.011626 5.946946 18 C 2.547173 6.297103 8.829987 4.126261 5.462964 19 C 8.183346 11.551058 12.394284 8.051760 9.445187 20 C 3.979678 7.590238 9.558765 4.815773 6.240905 21 C 4.688057 8.695654 10.935985 6.168575 7.302731 22 C 6.062908 9.925725 11.752914 7.056135 8.239374 23 C 6.765314 10.194027 11.343197 6.842621 8.264498 24 C 6.302269 9.274755 10.022436 5.653613 7.344200 25 C 4.990678 7.947830 9.061357 4.507367 6.281357 26 C 5.216704 2.375293 3.628888 2.354188 2.895135 27 C 6.401345 3.626341 2.350972 2.643440 3.578718 28 C 7.563123 4.079811 1.348284 4.028903 4.537042 29 C 7.788087 3.621134 2.355150 4.943342 4.940057 30 C 6.852483 2.348949 3.612343 4.794352 4.463810 31 C 5.529016 1.359718 4.068823 3.681618 3.459048 32 H 8.208212 6.509190 6.130628 4.831704 3.124772 33 H 6.388980 2.944297 5.444350 4.550911 2.134437 34 H 4.153130 4.774806 5.737777 0.974496 3.374469 35 H 2.827612 2.297578 6.195447 3.360247 4.063572 36 H 2.443686 7.126988 10.623078 6.072435 6.846958 37 H 4.402318 8.712493 11.463682 6.686757 7.571575 38 H 6.754700 10.794315 12.810980 8.090735 9.118432 39 H 7.132425 9.714557 9.865144 5.819310 7.645334 40 H 4.942657 7.318735 8.032622 3.612231 5.709792 41 H 6.565048 4.515830 2.590085 2.247986 3.782666 42 H 8.821120 4.509041 2.598083 5.987035 5.898270 43 H 7.279074 2.560921 4.511845 5.763358 5.162447 44 H 3.810247 2.340885 6.294226 3.365510 2.061699 45 H 3.538971 3.911130 6.707937 2.636588 2.062243 46 H 4.268439 4.725755 5.533038 2.584597 5.200598 47 H 3.569196 4.465841 6.576541 3.918931 5.949376 48 H 4.662033 3.590158 4.865092 3.297935 5.197713 6 7 8 9 10 6 N 0.000000 7 N 2.276394 0.000000 8 N 4.761319 6.670780 0.000000 9 N 9.694565 11.936093 7.612008 0.000000 10 C 1.326558 1.359448 6.070962 10.711460 0.000000 11 C 2.214366 1.323514 5.790982 11.735395 2.084176 12 C 2.448899 3.604306 3.354234 10.017964 3.476968 13 C 3.233770 4.400855 2.988763 10.029674 4.232759 14 C 4.646888 5.848680 2.474339 10.031090 5.724936 15 C 5.705588 6.878736 3.144038 10.312766 6.726129 16 C 4.907043 6.483426 1.307345 8.873664 6.146287 17 C 6.335124 8.119314 2.311324 7.741295 7.627092 18 C 5.615442 7.605263 1.379020 6.841863 6.940085 19 C 8.771963 11.032038 6.479401 1.149894 9.849186 20 C 6.087397 8.253070 2.457858 5.378438 7.387559 21 C 7.121134 9.271784 3.740363 4.815285 8.389172 22 C 7.866514 10.081408 4.881361 3.495695 9.077089 23 C 7.715410 9.983709 5.088577 2.572895 8.873072 24 C 6.771468 9.045455 4.238823 3.495848 7.930927 25 C 5.896860 8.140265 2.855443 4.816629 7.141262 26 C 3.748023 4.166197 4.446214 11.384797 4.346672 27 C 4.048438 4.345304 5.223379 11.601256 4.424278 28 C 5.046788 4.770924 6.572252 12.929531 5.120231 29 C 5.712463 5.038919 7.236061 13.994428 5.699725 30 C 5.500109 4.874104 6.701949 13.825018 5.633147 31 C 4.580731 4.437048 5.369331 12.584236 4.989817 32 H 2.100531 2.149294 6.765231 10.648860 1.081505 33 H 3.241508 2.153843 6.175845 12.552190 3.146278 34 H 3.387399 5.276487 1.989390 8.201977 4.599261 35 H 5.102834 5.971164 3.324821 10.932019 6.073852 36 H 7.211366 8.984842 3.354975 7.697974 8.486914 37 H 7.536998 9.580645 4.089776 5.619740 8.802248 38 H 8.752627 10.934960 5.843874 3.480493 9.938645 39 H 6.944901 9.192324 4.874466 3.481140 8.016717 40 H 5.334391 7.532268 2.495625 5.631944 6.559456 41 H 3.906599 4.602605 4.982504 10.822467 4.366367 42 H 6.628898 5.718268 8.310729 15.006839 6.471265 43 H 6.293136 5.450295 7.455098 14.719526 6.362423 44 H 3.291800 3.934515 3.915466 10.813394 4.122623 45 H 2.603117 4.221533 2.748264 9.076634 3.816031 46 H 5.617381 7.009383 2.952278 9.577114 6.668037 47 H 6.658910 7.860669 3.444480 10.483486 7.723879 48 H 5.944958 6.798610 4.153602 11.273350 6.804902 11 12 13 14 15 11 C 0.000000 12 C 2.517886 0.000000 13 C 3.404640 1.550499 0.000000 14 C 4.730728 2.538053 1.563267 0.000000 15 C 5.854669 3.902718 2.549228 1.528227 0.000000 16 C 5.418108 2.922735 2.515254 1.500167 2.483864 17 C 7.131540 4.678504 4.788806 3.907560 4.702609 18 C 6.750982 4.322750 4.268468 3.664108 4.341777 19 C 10.755992 8.949325 8.956140 8.912321 9.225697 20 C 7.579434 5.320546 5.293347 4.924231 5.455749 21 C 8.621776 6.414498 6.567966 6.147388 6.737983 22 C 9.566211 7.495746 7.636795 7.344030 7.848963 23 C 9.596643 7.659642 7.658484 7.540858 7.905121 24 C 8.673838 6.772790 6.600840 6.586886 6.849814 25 C 7.625386 5.557103 5.334759 5.223562 5.547558 26 C 3.229646 2.515985 1.519735 2.534670 3.010389 27 C 3.783219 3.588416 2.533302 3.619411 3.666098 28 C 4.359089 4.723940 3.805635 4.768831 4.678705 29 C 4.492685 5.078350 4.348584 5.128920 5.143729 30 C 4.025806 4.383708 3.844127 4.430676 4.699367 31 C 3.366614 3.098361 2.555454 3.132630 3.668084 32 H 3.128325 4.465803 5.139872 6.642330 7.567545 33 H 1.081895 2.839510 3.647823 4.760025 5.880209 34 H 4.596813 2.646635 1.926496 2.488565 3.037824 35 H 4.734453 2.756836 2.164728 1.094135 2.150994 36 H 8.008875 5.617449 5.840254 4.943704 5.713820 37 H 8.844314 6.600722 6.875697 6.320446 7.013340 38 H 10.425397 8.381239 8.611441 8.278955 8.822949 39 H 8.937377 7.209844 6.929457 7.059648 7.196495 40 H 7.026748 5.022250 4.585046 4.590603 4.788545 41 H 4.219855 3.836908 2.731424 3.859830 3.795090 42 H 5.309484 6.125127 5.432035 6.180206 6.112298 43 H 4.577744 5.058649 4.691935 5.108988 5.426768 44 H 2.674679 1.091992 2.190097 2.723746 4.170642 45 H 3.301360 1.092459 2.173230 2.813584 4.206561 46 H 6.129453 4.195532 2.777073 2.165482 1.092587 47 H 6.777430 4.701921 3.505064 2.169957 1.092196 48 H 5.797719 4.235425 2.808132 2.170178 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226717 1.375382 0.000000 19 C 7.733007 6.604933 5.691971 0.000000 20 C 3.590194 2.532403 1.463476 4.228544 0.000000 21 C 4.722953 3.010194 2.498896 3.713520 1.404448 22 C 5.977415 4.391257 3.769079 2.450389 2.425938 23 C 6.326097 5.206875 4.268974 1.423001 2.805544 24 C 5.537040 4.951714 3.760850 2.450117 2.426235 25 C 4.153417 3.776087 2.485060 3.714507 1.403814 26 C 3.855086 6.214061 5.755838 10.337492 6.780005 27 C 4.879439 7.236697 6.582439 10.617047 7.421438 28 C 6.131881 8.524153 7.933773 11.963650 8.802641 29 C 6.573811 8.960080 8.562103 12.989308 9.579118 30 C 5.857663 8.163289 7.951063 12.771099 9.099007 31 C 4.510985 6.795887 6.590312 11.511365 7.759471 32 H 6.991387 8.360667 7.574926 9.871345 7.844719 33 H 5.581651 7.352408 7.143355 11.537372 8.122376 34 H 2.479912 4.236738 3.231958 7.154357 3.844865 35 H 2.115044 4.248066 4.326832 9.799485 5.695681 36 H 3.488314 1.080463 2.219174 6.601155 2.938404 37 H 4.833642 2.704849 2.726211 4.579334 2.163815 38 H 6.867094 5.048022 4.643124 2.673716 3.409274 39 H 6.177816 5.896193 4.631215 2.673661 3.409669 40 H 3.770655 4.056164 2.686991 4.589486 2.152471 41 H 4.910724 7.162669 6.328037 9.881422 6.983346 42 H 7.638808 10.027399 9.640500 14.016070 10.652979 43 H 6.497550 8.707388 8.640131 13.647826 9.860697 44 H 3.169915 4.807519 4.759866 9.723199 5.912765 45 H 2.604179 3.898470 3.488674 8.002486 4.396389 46 H 2.768437 4.830652 4.180560 8.527109 5.056323 47 H 2.707042 4.545571 4.402778 9.389150 5.562150 48 H 3.437370 5.732384 5.397019 10.202625 6.503421 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413010 1.404856 0.000000 24 C 2.789339 2.428560 1.403554 0.000000 25 C 2.415299 2.789605 2.413223 1.384702 0.000000 26 C 8.075924 9.124963 9.075997 7.947889 6.724771 27 C 8.776100 9.696305 9.451138 8.210004 7.109178 28 C 10.157698 11.081856 10.818424 9.559156 8.479844 29 C 10.894491 11.917168 11.782293 10.580972 9.422130 30 C 10.347433 11.466280 11.492472 10.386987 9.143052 31 C 8.985611 10.124939 10.207020 9.150533 7.876985 32 H 8.797924 9.343026 9.020213 8.089661 7.462189 33 H 9.156078 10.193989 10.320961 9.418970 8.289301 34 H 5.204228 6.090839 5.910903 4.757615 3.562824 35 H 6.809778 8.078540 8.404535 7.536332 6.159211 36 H 2.898409 4.226769 5.275154 5.303193 4.311970 37 H 1.085369 2.131089 3.391099 3.874611 3.404304 38 H 2.145929 1.084650 2.159881 3.410875 3.874239 39 H 3.874133 3.411151 2.158710 1.084805 2.147341 40 H 3.397391 3.874107 3.396920 2.142074 1.084528 41 H 8.357763 9.164332 8.786083 7.490399 6.489775 42 H 11.973830 12.987531 12.826917 11.606649 10.468013 43 H 11.059293 12.229632 12.341183 11.284801 10.009652 44 H 6.908326 8.081396 8.396251 7.602567 6.344177 45 H 5.411420 6.480848 6.708191 5.922147 4.731657 46 H 6.400870 7.382361 7.269724 6.122154 4.901923 47 H 6.738587 7.887655 8.056350 7.107509 5.809607 48 H 7.804249 8.901283 8.905007 7.794863 6.520228 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408518 1.386512 0.000000 29 C 2.829098 2.432005 1.386585 0.000000 30 C 2.446440 2.789027 2.382199 1.390804 0.000000 31 C 1.395541 2.379839 2.720573 2.394679 1.385378 32 H 5.261830 5.146340 5.777512 6.459414 6.546189 33 H 3.243103 3.974973 4.357930 4.158150 3.448851 34 H 3.190510 3.605660 4.991389 5.875423 5.632426 35 H 2.738848 4.011756 4.963637 5.022633 4.076441 36 H 7.258335 8.306857 9.587608 9.987714 9.141767 37 H 8.387569 9.225037 10.589355 11.211182 10.541531 38 H 10.113581 10.730333 12.116803 12.920987 12.423163 39 H 8.164934 8.243999 9.544763 10.661399 10.608095 40 H 5.882352 6.149866 7.503361 8.499558 8.314561 41 H 2.149367 1.082541 2.147431 3.406393 3.871438 42 H 3.912615 3.407826 2.148997 1.083724 2.163933 43 H 3.413111 3.872406 3.379952 2.163969 1.083936 44 H 2.838956 4.106949 5.066316 5.128882 4.178498 45 H 3.455545 4.440030 5.670587 6.125096 5.454340 46 H 3.357730 3.689844 4.796973 5.523923 5.309680 47 H 4.011645 4.719539 5.647577 5.993516 5.455639 48 H 2.671159 3.163578 3.929270 4.286218 3.933280 31 32 33 34 35 31 C 0.000000 32 H 5.980126 0.000000 33 H 2.919347 4.162212 0.000000 34 H 4.430149 5.232457 5.160469 0.000000 35 H 2.811040 7.071209 4.522345 3.499541 0.000000 36 H 7.777815 9.194161 8.210227 5.277154 5.188145 37 H 9.161178 9.285690 9.283978 5.752884 6.831058 38 H 11.067506 10.185405 11.037281 7.127342 8.952289 39 H 9.444736 8.066179 9.742508 5.016233 8.070488 40 H 7.104059 6.902877 7.694835 2.719465 5.607753 41 H 3.369364 4.931719 4.642059 3.168914 4.497905 42 H 3.388681 7.158429 4.919311 6.929248 6.028393 43 H 2.136623 7.297694 3.793930 6.553446 4.554063 44 H 2.913031 5.169516 2.589406 3.586139 2.493860 45 H 4.139056 4.680624 3.748218 2.456194 3.188853 46 H 4.314314 7.396052 6.331324 2.595266 3.060743 47 H 4.468531 8.581489 6.728953 3.865860 2.512289 48 H 3.139773 7.659794 5.715922 3.690896 2.475852 36 37 38 39 40 36 H 0.000000 37 H 2.232470 0.000000 38 H 4.672594 2.455079 0.000000 39 H 6.326069 4.959384 4.306413 0.000000 40 H 4.797618 4.301252 4.958750 2.472218 0.000000 41 H 8.237960 8.917832 10.221079 7.419557 5.480541 42 H 11.050523 12.293936 13.995940 11.648438 9.527221 43 H 9.632270 11.168411 13.153443 11.560219 9.226994 44 H 5.666650 6.933731 8.904178 8.123833 5.888195 45 H 4.790093 5.592125 7.337827 6.448556 4.352865 46 H 5.855905 6.833535 8.401569 6.355682 4.041960 47 H 5.455178 6.915128 8.806013 7.535217 5.177873 48 H 6.740801 8.084715 9.887524 8.061885 5.689966 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954910 2.522281 0.000000 44 H 4.577856 6.133636 4.644596 0.000000 45 H 4.489655 7.181935 6.122672 1.771865 0.000000 46 H 3.502134 6.486148 6.154930 4.704976 4.368813 47 H 4.869956 6.912376 6.053208 4.828784 4.891237 48 H 3.488650 5.188089 4.655884 4.425223 4.772673 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770106 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399856 0.0703232 0.0646959 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3878974396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000488 0.000196 -0.000275 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2438 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3224 384. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903009 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011183 -0.000004976 -0.000066363 2 9 0.000001707 0.000007606 0.000003413 3 9 -0.000000987 -0.000001758 -0.000003076 4 8 -0.000048577 -0.000052605 0.000063817 5 7 -0.000130019 0.000196979 0.000151673 6 7 0.000033117 -0.000065317 -0.000116181 7 7 0.000006887 -0.000009701 -0.000015090 8 7 0.000001366 0.000034045 0.000028341 9 7 0.030589141 -0.020906746 0.029117448 10 6 0.000005390 -0.000012450 -0.000022148 11 6 -0.000000482 -0.000006869 -0.000012654 12 6 0.000014595 -0.000062299 -0.000088769 13 6 0.000021389 -0.000021222 0.000001851 14 6 -0.000031718 0.000009934 -0.000082140 15 6 -0.000022424 0.000008121 -0.000003602 16 6 -0.000044815 0.000040273 -0.000011831 17 6 0.000050983 -0.000024652 0.000000510 18 6 -0.000075762 0.000025063 -0.000009456 19 6 -0.029752684 0.020340969 -0.028328371 20 6 0.000133543 -0.000081970 0.000115349 21 6 -0.000089309 0.000095295 -0.000228932 22 6 0.000597735 -0.000235585 -0.000199148 23 6 -0.001013649 0.000697041 -0.000983965 24 6 -0.000121910 -0.000090354 0.000661972 25 6 -0.000218678 0.000120292 -0.000069933 26 6 0.000107251 0.000005582 0.000013671 27 6 -0.000025777 -0.000038346 -0.000017188 28 6 -0.000004959 0.000000356 0.000000255 29 6 -0.000000872 -0.000000380 -0.000000680 30 6 -0.000004567 -0.000001079 0.000000325 31 6 0.000016351 0.000022130 0.000007338 32 1 -0.000000591 0.000002645 0.000001189 33 1 -0.000007815 0.000014540 0.000024386 34 1 -0.000005180 0.000003746 0.000016424 35 1 0.000009689 0.000020629 0.000012020 36 1 0.000008026 0.000001941 -0.000000156 37 1 -0.000019975 0.000012982 -0.000017945 38 1 0.000001408 -0.000004574 0.000023991 39 1 0.000023202 -0.000009339 -0.000005381 40 1 -0.000018311 0.000010684 -0.000014970 41 1 0.000001900 0.000005112 0.000002422 42 1 -0.000003202 -0.000000964 -0.000000656 43 1 -0.000001217 0.000001597 0.000001046 44 1 -0.000061375 -0.000093956 0.000038567 45 1 0.000094693 0.000050722 0.000012071 46 1 -0.000004801 -0.000004911 0.000006410 47 1 -0.000005420 0.000004426 -0.000002901 48 1 0.000007886 -0.000002657 -0.000002953 ------------------------------------------------------------------- Cartesian Forces: Max 0.030589141 RMS 0.005480934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122344 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314906 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56949 0.00000 0.00000 0.00000 0.00000 2.56950 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66521 -0.00000 0.00000 -0.00000 -0.00000 2.66521 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R9 2.73367 0.00000 0.00000 0.00000 0.00000 2.73367 R10 2.50683 0.00000 0.00000 0.00000 0.00000 2.50683 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50108 0.00000 0.00000 0.00000 0.00000 2.50108 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R18 2.93002 0.00000 0.00000 0.00000 0.00000 2.93002 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83490 0.00000 0.00000 0.00000 0.00000 2.83491 R25 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85570 -0.00001 0.00000 -0.00001 -0.00001 1.85569 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12183 0.00001 0.00000 0.00001 0.00001 2.12184 A5 2.24196 -0.00001 0.00000 -0.00001 -0.00001 2.24195 A6 1.77567 0.00000 0.00000 0.00000 0.00000 1.77567 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14684 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13684 -0.00000 0.00000 -0.00000 -0.00000 2.13684 A14 2.21367 0.00000 0.00000 0.00000 0.00000 2.21367 A15 1.96413 0.00001 0.00000 0.00001 0.00001 1.96414 A16 1.88137 -0.00001 0.00000 -0.00001 -0.00001 1.88136 A17 1.88164 0.00001 0.00000 0.00001 0.00001 1.88166 A18 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A19 1.90944 -0.00001 0.00000 -0.00001 -0.00001 1.90943 A20 1.89215 -0.00000 0.00000 -0.00000 -0.00000 1.89215 A21 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A22 1.92669 -0.00001 0.00000 -0.00001 -0.00001 1.92669 A23 1.86510 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90582 -0.00001 0.00000 -0.00001 -0.00001 1.90581 A25 1.92092 0.00001 0.00000 0.00001 0.00001 1.92093 A26 1.93019 0.00001 0.00000 0.00001 0.00001 1.93020 A27 1.93888 0.00000 0.00000 0.00001 0.00001 1.93889 A28 1.92623 -0.00001 0.00000 -0.00002 -0.00002 1.92621 A29 1.88127 0.00000 0.00000 0.00000 0.00000 1.88127 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88859 0.00000 0.00000 0.00000 0.00000 1.88860 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14096 0.00002 0.00000 0.00002 0.00002 2.14099 A41 2.15479 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08853 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09714 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07475 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09176 0.00003 0.00000 0.00004 0.00004 2.09179 A66 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A81 2.07868 0.00000 0.00000 0.00000 0.00000 2.07868 A82 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05371 A83 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D2 3.13831 -0.00001 0.00000 -0.00001 -0.00001 3.13830 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12075 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D5 1.24541 -0.00001 0.00000 -0.00001 -0.00001 1.24540 D6 -0.85572 -0.00000 0.00000 -0.00000 -0.00000 -0.85572 D7 -2.95561 -0.00000 0.00000 -0.00000 -0.00000 -2.95561 D8 0.00796 0.00001 0.00000 0.00001 0.00001 0.00797 D9 3.05759 -0.00005 0.00000 -0.00005 -0.00005 3.05753 D10 -0.00983 -0.00001 0.00000 -0.00001 -0.00001 -0.00984 D11 -3.13378 -0.00000 0.00000 -0.00001 -0.00001 -3.13378 D12 -3.05135 0.00005 0.00000 0.00006 0.00006 -3.05129 D13 0.10790 0.00006 0.00000 0.00006 0.00006 0.10796 D14 -1.41676 0.00010 0.00000 0.00010 0.00010 -1.41666 D15 2.72976 0.00010 0.00000 0.00011 0.00011 2.72987 D16 0.69048 0.00010 0.00000 0.00011 0.00011 0.69059 D17 1.61422 0.00003 0.00000 0.00003 0.00003 1.61425 D18 -0.52245 0.00003 0.00000 0.00003 0.00003 -0.52241 D19 -2.56172 0.00003 0.00000 0.00003 0.00003 -2.56169 D20 -0.00390 -0.00000 0.00000 -0.00000 -0.00000 -0.00390 D21 3.12833 -0.00001 0.00000 -0.00001 -0.00001 3.12832 D22 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D23 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D24 0.00680 0.00001 0.00000 0.00001 0.00001 0.00681 D25 3.12978 0.00000 0.00000 0.00000 0.00000 3.12978 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 3.14024 0.00001 0.00000 0.00001 0.00001 3.14025 D28 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D29 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D30 1.13659 0.00011 0.00000 0.00011 0.00011 1.13670 D31 -3.03283 0.00010 0.00000 0.00010 0.00010 -3.03273 D32 -0.91096 0.00010 0.00000 0.00011 0.00011 -0.91085 D33 -3.03933 0.00010 0.00000 0.00011 0.00011 -3.03923 D34 -0.92557 0.00009 0.00000 0.00009 0.00009 -0.92548 D35 1.19630 0.00009 0.00000 0.00010 0.00010 1.19640 D36 -0.95463 0.00009 0.00000 0.00010 0.00010 -0.95453 D37 1.15914 0.00008 0.00000 0.00009 0.00009 1.15922 D38 -3.00218 0.00009 0.00000 0.00009 0.00009 -3.00208 D39 -1.00642 -0.00000 0.00000 -0.00000 -0.00000 -1.00642 D40 1.13244 0.00000 0.00000 0.00000 0.00000 1.13244 D41 -3.09163 -0.00000 0.00000 -0.00000 -0.00000 -3.09163 D42 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11299 D43 -0.97413 0.00001 0.00000 0.00001 0.00001 -0.97412 D44 1.08499 0.00000 0.00000 0.00000 0.00000 1.08499 D45 1.05395 -0.00000 0.00000 -0.00000 -0.00000 1.05394 D46 -3.09038 0.00000 0.00000 0.00000 0.00000 -3.09038 D47 -1.03126 -0.00000 0.00000 -0.00000 -0.00000 -1.03127 D48 -0.00592 0.00003 0.00000 0.00003 0.00003 -0.00589 D49 -3.11511 0.00003 0.00000 0.00003 0.00003 -3.11509 D50 2.07234 0.00004 0.00000 0.00004 0.00004 2.07238 D51 -1.03685 0.00003 0.00000 0.00004 0.00004 -1.03682 D52 -2.10357 0.00003 0.00000 0.00004 0.00004 -2.10353 D53 1.07043 0.00003 0.00000 0.00003 0.00003 1.07046 D54 1.01879 0.00000 0.00000 0.00000 0.00000 1.01879 D55 3.11521 0.00000 0.00000 0.00000 0.00000 3.11521 D56 -1.07422 0.00000 0.00000 0.00000 0.00000 -1.07422 D57 -1.12169 0.00001 0.00000 0.00001 0.00001 -1.12167 D58 0.97473 0.00001 0.00000 0.00001 0.00001 0.97475 D59 3.06849 0.00001 0.00000 0.00001 0.00001 3.06850 D60 3.09030 0.00000 0.00000 0.00001 0.00001 3.09030 D61 -1.09647 0.00000 0.00000 0.00000 0.00000 -1.09646 D62 0.99729 0.00000 0.00000 0.00000 0.00000 0.99729 D63 2.27035 0.00003 0.00000 0.00003 0.00003 2.27038 D64 -0.87470 0.00002 0.00000 0.00002 0.00002 -0.87468 D65 -1.86495 0.00003 0.00000 0.00003 0.00003 -1.86491 D66 1.27319 0.00002 0.00000 0.00003 0.00003 1.27321 D67 0.21573 0.00003 0.00000 0.00003 0.00003 0.21577 D68 -2.92932 0.00003 0.00000 0.00003 0.00003 -2.92929 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.11538 0.00000 0.00000 0.00000 0.00000 3.11539 D72 -0.01729 0.00000 0.00000 0.00000 0.00000 -0.01729 D73 3.00818 0.00000 0.00000 0.00000 0.00000 3.00818 D74 -0.13419 0.00000 0.00000 0.00000 0.00000 -0.13419 D75 -0.14278 0.00000 0.00000 0.00000 0.00000 -0.14278 D76 2.99803 0.00000 0.00000 0.00000 0.00000 2.99803 D77 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D80 3.12644 0.00000 0.00000 0.00000 0.00000 3.12644 D81 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D82 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D83 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D84 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D85 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D87 -3.12806 -0.00000 0.00000 -0.00000 -0.00000 -3.12806 D88 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D89 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11629 -0.00000 0.00000 -0.00000 -0.00000 -3.11629 D102 0.02279 -0.00001 0.00000 -0.00001 -0.00001 0.02279 D103 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D104 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D105 -0.00102 0.00001 0.00000 0.00001 0.00001 -0.00101 D106 3.11624 0.00000 0.00000 0.00000 0.00000 3.11624 D107 -3.11132 0.00000 0.00000 0.00001 0.00001 -3.11131 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D112 -3.13784 0.00000 0.00000 0.00000 0.00000 -3.13784 D113 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D118 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D121 3.11550 -0.00000 0.00000 -0.00000 -0.00000 3.11550 D122 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D123 -0.02107 -0.00000 0.00000 -0.00000 -0.00000 -0.02107 D124 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031550 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.456907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898872 8.115562 6.742224 2 9 0 -1.885303 10.880126 2.937750 3 9 0 2.410031 9.407572 -0.036359 4 8 0 1.158925 8.358373 4.469004 5 7 0 1.096094 11.266698 4.972711 6 7 0 2.330899 11.021281 5.483860 7 7 0 2.357032 12.877971 4.167048 8 7 0 -0.470605 7.313793 6.521629 9 7 0 3.593856 3.988608 12.069345 10 6 0 3.038951 12.018172 4.969437 11 6 0 1.136991 12.365517 4.191180 12 6 0 -0.007332 10.356310 5.187843 13 6 0 0.019445 9.149586 4.214628 14 6 0 -1.282915 8.306276 4.405606 15 6 0 -1.282881 7.080242 3.493292 16 6 0 -1.427219 7.885922 5.838430 17 6 0 -2.153390 7.393462 8.104007 18 6 0 -0.858955 7.030120 7.814079 19 6 0 2.830531 4.510437 11.342135 20 6 0 0.084649 6.386623 8.729225 21 6 0 -0.216868 6.226375 10.091429 22 6 0 0.676485 5.611976 10.950688 23 6 0 1.906547 5.141820 10.462029 24 6 0 2.220996 5.299156 9.103511 25 6 0 1.317761 5.914374 8.252966 26 6 0 0.133822 9.638996 2.780406 27 6 0 1.232634 9.286416 1.994931 28 6 0 1.337454 9.765491 0.698043 29 6 0 0.384274 10.597217 0.130331 30 6 0 -0.713238 10.960163 0.903685 31 6 0 -0.815702 10.480630 2.199379 32 1 0 4.091239 12.129761 5.192801 33 1 0 0.261580 12.750730 3.685448 34 1 0 0.997685 7.911492 5.319861 35 1 0 -2.134446 8.943535 4.148840 36 1 0 -2.704196 7.263966 9.024463 37 1 0 -1.157242 6.594972 10.488769 38 1 0 0.433774 5.495597 12.001422 39 1 0 3.170383 4.936121 8.724431 40 1 0 1.558837 6.030380 7.201948 41 1 0 2.000039 8.641475 2.403630 42 1 0 0.501656 10.951767 -0.887005 43 1 0 -1.486926 11.613195 0.516548 44 1 0 -0.934102 10.922961 5.076265 45 1 0 0.053953 9.994188 6.216716 46 1 0 -0.410387 6.455133 3.697598 47 1 0 -2.182674 6.481561 3.650918 48 1 0 -1.252627 7.380907 2.442834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810838 0.000000 3 F 8.706488 5.428042 0.000000 4 O 4.657489 4.239258 4.792117 0.000000 5 N 5.387076 3.630322 5.502142 2.952291 0.000000 6 N 6.113689 4.927369 5.751794 3.081320 1.358766 7 N 7.545635 4.847677 5.451156 4.685446 2.198922 8 N 2.566706 5.250171 7.462518 2.821309 4.525390 9 N 9.357643 12.684646 13.315956 9.098841 10.467646 10 C 7.323311 5.447126 5.680560 4.144762 2.083127 11 C 6.392037 3.593290 5.314335 4.016824 1.349025 12 C 3.974677 2.977261 5.834041 2.422528 1.446595 13 C 3.996814 2.872848 4.883887 1.410369 2.493197 14 C 2.847362 3.023604 5.880626 2.443219 3.839973 15 C 3.773443 3.887243 5.613599 2.923705 5.037323 16 C 1.742223 4.193930 7.180046 2.964234 4.306534 17 C 1.712199 6.238502 9.547094 5.011560 5.946942 18 C 2.547218 6.297184 8.829945 4.126212 5.462983 19 C 8.184263 11.551871 12.394711 8.052378 9.445893 20 C 3.979799 7.590354 9.558713 4.815739 6.240958 21 C 4.688214 8.695758 10.935845 6.168459 7.302739 22 C 6.063191 9.925893 11.752741 7.056037 8.239427 23 C 6.765511 10.194168 11.343117 6.842624 8.264598 24 C 6.302450 9.274996 10.022577 5.653800 7.344418 25 C 4.990748 7.947945 9.061368 4.507407 6.281447 26 C 5.216712 2.375295 3.628891 2.354187 2.895096 27 C 6.401331 3.626342 2.350974 2.643433 3.578734 28 C 7.563124 4.079812 1.348285 4.028896 4.537033 29 C 7.788118 3.621135 2.355150 4.943338 4.939994 30 C 6.852539 2.348949 3.612345 4.794352 4.463701 31 C 5.529067 1.359718 4.068825 3.681621 3.458936 32 H 8.208298 6.508909 6.130325 4.831740 3.124773 33 H 6.388828 2.944031 5.444666 4.551043 2.134435 34 H 4.153062 4.774816 5.737775 0.974504 3.374553 35 H 2.827636 2.297650 6.195441 3.360241 4.063526 36 H 2.443712 7.127080 10.623034 6.072366 6.846953 37 H 4.402507 8.712664 11.463615 6.686686 7.571621 38 H 6.754992 10.794510 12.810828 8.090652 9.118501 39 H 7.132591 9.714775 9.865265 5.819487 7.645540 40 H 4.942722 7.318847 8.032624 3.612265 5.709874 41 H 6.565006 4.515831 2.590086 2.247974 3.782736 42 H 8.821155 4.509041 2.598083 5.987031 5.898204 43 H 7.279153 2.560920 4.511846 5.763359 5.162310 44 H 3.810149 2.340911 6.294327 3.365508 2.061693 45 H 3.539007 3.911166 6.707918 2.636541 2.062253 46 H 4.268410 4.725813 5.533000 2.584595 5.200631 47 H 3.569183 4.465917 6.576511 3.918925 5.949369 48 H 4.662037 3.590230 4.865063 3.297937 5.197705 6 7 8 9 10 6 N 0.000000 7 N 2.276395 0.000000 8 N 4.761393 6.670807 0.000000 9 N 9.717107 11.958127 7.638969 0.000000 10 C 1.326559 1.359447 6.071035 10.732684 0.000000 11 C 2.214364 1.323516 5.790965 11.759009 2.084175 12 C 2.448905 3.604305 3.354180 10.043468 3.476971 13 C 3.233731 4.400845 2.988735 10.055281 4.232722 14 C 4.646884 5.848634 2.474353 10.057736 5.724910 15 C 5.705572 6.878705 3.144069 10.338736 6.726097 16 C 4.907102 6.483413 1.307366 8.900818 6.146326 17 C 6.335226 8.119323 2.311284 7.768383 7.627180 18 C 5.615555 7.605312 1.379026 6.869179 6.940196 19 C 8.772691 11.032756 6.480245 1.176353 9.849914 20 C 6.087536 8.253169 2.457932 5.405684 7.387710 21 C 7.121231 9.271838 3.740365 4.841629 8.389283 22 C 7.866631 10.081503 4.881450 3.521047 9.077222 23 C 7.715589 9.983875 5.088720 2.600072 8.873281 24 C 6.771756 9.045752 4.239056 3.521143 7.931254 25 C 5.897024 8.140423 2.855547 4.842926 7.141456 26 C 3.747869 4.166101 4.446195 11.409781 4.346505 27 C 4.048280 4.345300 5.223339 11.624800 4.424133 28 C 5.046581 4.770856 6.572219 12.952615 5.120007 29 C 5.712219 5.038719 7.236048 14.018387 5.699418 30 C 5.499864 4.873816 6.701954 13.850112 5.632819 31 C 4.580526 4.436802 5.369339 12.609789 4.989550 32 H 2.100533 2.149293 6.765334 10.668299 1.081505 33 H 3.241506 2.153845 6.175784 12.576509 3.146277 34 H 3.387498 5.276620 1.989313 8.227069 4.599389 35 H 5.102805 5.971055 3.324840 10.958976 6.073781 36 H 7.211482 8.984852 3.354935 7.724295 8.487016 37 H 7.537138 9.580729 4.089788 5.644846 8.802395 38 H 8.752765 10.935072 5.843960 3.501678 9.938800 39 H 6.945157 9.192620 4.874674 3.502222 8.017025 40 H 5.334511 7.532413 2.495719 5.657004 6.559611 41 H 3.906502 4.602715 4.982443 10.845066 4.366324 42 H 6.628641 5.718053 8.310717 15.030446 6.470935 43 H 6.292880 5.449938 7.455117 14.745026 6.362058 44 H 3.291813 3.934502 3.915355 10.839319 4.122627 45 H 2.603168 4.221554 2.748209 9.102262 3.816075 46 H 5.617392 7.009411 2.952300 9.602284 6.668051 47 H 6.658909 7.860622 3.444528 10.509663 7.723854 48 H 5.944899 6.798549 4.153629 11.298930 6.804821 11 12 13 14 15 11 C 0.000000 12 C 2.517881 0.000000 13 C 3.404655 1.550500 0.000000 14 C 4.730683 2.538040 1.563261 0.000000 15 C 5.854653 3.902711 2.549228 1.528227 0.000000 16 C 5.418061 2.922698 2.515237 1.500169 2.483873 17 C 7.131490 4.678466 4.788784 3.907573 4.702615 18 C 6.750975 4.322721 4.268462 3.664151 4.341823 19 C 10.756697 8.950028 8.956855 8.913151 9.226505 20 C 7.579476 5.320551 5.293373 4.924325 5.455845 21 C 8.621771 6.414470 6.567937 6.147441 6.738019 22 C 9.566260 7.495778 7.636811 7.344154 7.849056 23 C 9.596748 7.659692 7.658548 7.541002 7.905267 24 C 8.674073 6.772940 6.601047 6.587145 6.850109 25 C 7.625486 5.557126 5.334828 5.223685 5.547710 26 C 3.229636 2.515992 1.519736 2.534672 3.010394 27 C 3.783322 3.588437 2.533300 3.619395 3.666075 28 C 4.359166 4.723963 3.805635 4.768822 4.678689 29 C 4.492656 5.078368 4.348588 5.128928 5.143736 30 C 4.025666 4.383715 3.844133 4.430700 4.699398 31 C 3.366464 3.098360 2.555461 3.132657 3.668120 32 H 3.128324 4.465807 5.139822 6.642307 7.567505 33 H 1.081895 2.839498 3.647863 4.759964 5.880197 34 H 4.596919 2.646625 1.926491 2.488544 3.037814 35 H 4.734349 2.756824 2.164725 1.094136 2.150992 36 H 8.008818 5.617412 5.840230 4.943712 5.713820 37 H 8.844338 6.600740 6.875717 6.320540 7.013414 38 H 10.425460 8.381287 8.611473 8.279092 8.823055 39 H 8.937616 7.209978 6.929648 7.059891 7.196780 40 H 7.026852 5.022268 4.585112 4.590728 4.788706 41 H 4.220033 3.836931 2.731418 3.859799 3.795046 42 H 5.309454 6.125146 5.432039 6.180214 6.112305 43 H 4.577537 5.058651 4.691942 5.109022 5.426813 44 H 2.674653 1.091992 2.190098 2.723691 4.170604 45 H 3.301359 1.092459 2.173223 2.813606 4.206571 46 H 6.129490 4.195530 2.777076 2.165482 1.092588 47 H 6.777389 4.701907 3.505061 2.169955 1.092196 48 H 5.797700 4.235429 2.808139 2.170184 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226771 1.375368 0.000000 19 C 7.733893 6.605814 5.692828 0.000000 20 C 3.590311 2.532477 1.463547 4.229331 0.000000 21 C 4.723034 3.010326 2.498921 3.714208 1.404348 22 C 5.977590 4.391524 3.769221 2.450823 2.425953 23 C 6.326276 5.207039 4.269112 1.423719 2.805612 24 C 5.537291 4.951806 3.760981 2.450519 2.426243 25 C 4.153541 3.776080 2.485077 3.715168 1.403712 26 C 3.855078 6.214055 5.755841 10.338160 6.780029 27 C 4.879415 7.236660 6.582409 10.617602 7.421414 28 C 6.131866 8.524131 7.933753 11.964178 8.802622 29 C 6.573813 8.960094 8.562113 12.989904 9.579136 30 C 5.857682 8.163334 7.951102 12.771785 9.099064 31 C 4.511004 6.795929 6.590353 11.512090 7.759537 32 H 6.991451 8.360804 7.575081 9.872071 7.844915 33 H 5.581553 7.352283 7.143288 11.538058 8.122367 34 H 2.479865 4.236638 3.231881 7.155018 3.844818 35 H 2.115049 4.248109 4.326894 9.800349 5.695798 36 H 3.488309 1.080461 2.219149 6.602024 2.938461 37 H 4.833745 2.704993 2.726223 4.579940 2.163723 38 H 6.867272 5.048283 4.643248 2.673882 3.409266 39 H 6.178048 5.896272 4.631322 2.673776 3.409653 40 H 3.770775 4.056148 2.686988 4.590052 2.152374 41 H 4.910683 7.162597 6.327975 9.881905 6.983282 42 H 7.638812 10.027417 9.640511 14.016642 10.652996 43 H 6.497581 8.707459 8.640190 13.648550 9.860779 44 H 3.169806 4.807416 4.759778 9.723891 5.912727 45 H 2.604181 3.898462 3.488648 8.003176 4.396381 46 H 2.768441 4.830628 4.180579 8.527857 5.056385 47 H 2.707055 4.545593 4.402846 9.390014 5.562280 48 H 3.437382 5.732400 5.397064 10.203398 6.503508 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789068 2.428051 1.403283 0.000000 25 C 2.415032 2.789334 2.413187 1.384830 0.000000 26 C 8.075891 9.124959 9.076039 7.948092 6.724837 27 C 8.776001 9.696206 9.451116 8.210178 7.109214 28 C 10.157606 11.081755 10.818393 9.559325 8.479879 29 C 10.894453 11.917136 11.782303 10.581161 9.422187 30 C 10.347453 11.466329 11.492534 10.387198 9.143132 31 C 8.985641 10.125010 10.207102 9.150752 7.877073 32 H 8.798085 9.343196 9.020474 8.090032 7.462427 33 H 9.156021 10.194001 10.321021 9.419165 8.289360 34 H 5.204097 6.090744 5.910923 4.757815 3.562869 35 H 6.809878 8.078722 8.404703 7.536587 6.159334 36 H 2.898588 4.227105 5.275325 5.303230 4.311931 37 H 1.085378 2.131245 3.391042 3.874348 3.404067 38 H 2.146030 1.084664 2.159618 3.410373 3.873982 39 H 3.873875 3.410649 2.158435 1.084819 2.147433 40 H 3.397153 3.873843 3.396848 2.142216 1.084534 41 H 8.357609 9.164161 8.786018 7.490549 6.489785 42 H 11.973789 12.987490 12.826916 11.606833 10.468067 43 H 11.059350 12.229728 12.341270 11.285022 10.009745 44 H 6.908272 8.081423 8.396270 7.602667 6.344152 45 H 5.411392 6.480881 6.708224 5.922245 4.731639 46 H 6.400849 7.382379 7.269836 6.122448 4.902071 47 H 6.738672 7.887814 8.056542 7.107824 5.809784 48 H 7.804278 8.901358 8.905133 7.795151 6.520372 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408520 1.386513 0.000000 29 C 2.829101 2.432004 1.386585 0.000000 30 C 2.446441 2.789026 2.382198 1.390805 0.000000 31 C 1.395542 2.379838 2.720573 2.394680 1.385378 32 H 5.261626 5.146125 5.777193 6.459015 6.545799 33 H 3.243194 3.975206 4.358181 4.158308 3.448856 34 H 3.190511 3.605659 4.991388 5.875424 5.632430 35 H 2.738853 4.011748 4.963638 5.022652 4.076475 36 H 7.258330 8.306820 9.587587 9.987732 9.141817 37 H 8.387597 9.225002 10.589335 11.211220 10.541625 38 H 10.113598 10.730255 12.116725 12.920982 12.423240 39 H 8.165119 8.244157 9.544912 10.661565 10.608283 40 H 5.882415 6.149895 7.503389 8.499609 8.314638 41 H 2.149366 1.082541 2.147431 3.406393 3.871437 42 H 3.912617 3.407826 2.148997 1.083724 2.163934 43 H 3.413113 3.872405 3.379952 2.163970 1.083937 44 H 2.839013 4.107024 5.066412 5.128985 4.178587 45 H 3.455541 4.440011 5.670575 6.125098 5.454355 46 H 3.357735 3.689818 4.796952 5.523924 5.309704 47 H 4.011650 4.719517 5.647563 5.993528 5.455677 48 H 2.671172 3.163559 3.929256 4.286230 3.933318 31 32 33 34 35 31 C 0.000000 32 H 5.979823 0.000000 33 H 2.919296 4.162211 0.000000 34 H 4.430153 5.232591 5.160560 0.000000 35 H 2.811076 7.071142 4.522213 3.499522 0.000000 36 H 7.777860 9.194320 8.210084 5.277053 5.188185 37 H 9.161276 9.285887 9.283942 5.752786 6.831206 38 H 11.067602 10.185603 11.037302 7.127258 8.952491 39 H 9.444934 8.066526 9.742720 5.016428 8.070726 40 H 7.104144 6.903056 7.694917 2.719508 5.607877 41 H 3.369364 4.931606 4.642335 3.168909 4.497884 42 H 3.388682 7.157990 4.919475 6.929250 6.028413 43 H 2.136624 7.297267 3.793835 6.553450 4.554109 44 H 2.913099 5.169526 2.589356 3.586097 2.493807 45 H 4.139072 4.680678 3.748193 2.456135 3.188899 46 H 4.314344 7.396058 6.331368 2.595263 3.060742 47 H 4.468572 8.581465 6.728896 3.865845 2.512283 48 H 3.139818 7.659689 5.715934 3.690896 2.475856 36 37 38 39 40 36 H 0.000000 37 H 2.232669 0.000000 38 H 4.672930 2.455215 0.000000 39 H 6.326102 4.959134 4.305893 0.000000 40 H 4.797577 4.301051 4.958500 2.472335 0.000000 41 H 8.237887 8.917738 10.220927 7.419695 5.480541 42 H 11.050545 12.293975 13.995927 11.648597 9.527268 43 H 9.632349 11.168547 13.153571 11.560415 9.227083 44 H 5.666546 6.933720 8.904223 8.123926 5.888177 45 H 4.790088 5.592146 7.337876 6.448629 4.352830 46 H 5.855874 6.833546 8.401597 6.355972 4.042119 47 H 5.455192 6.915242 8.806182 7.535525 5.178057 48 H 6.740813 8.084792 9.887616 8.062163 5.690116 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954909 2.522282 0.000000 44 H 4.577919 6.133744 4.644680 0.000000 45 H 4.489622 7.181939 6.122696 1.771864 0.000000 46 H 3.502084 6.486148 6.154966 4.704943 4.368807 47 H 4.869912 6.912388 6.053264 4.828724 4.891254 48 H 3.488611 5.188099 4.655935 4.425219 4.772690 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770107 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398326 0.0702724 0.0646435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5097284353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000533 -0.000265 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2561 2511. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2565 467. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977637 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010027 -0.000036729 0.000011273 2 9 0.000002440 0.000005430 0.000004900 3 9 -0.000003659 -0.000001050 -0.000000845 4 8 -0.000056144 -0.000058963 0.000074870 5 7 -0.000130524 0.000194244 0.000151095 6 7 0.000035224 -0.000066310 -0.000115145 7 7 0.000002757 -0.000011314 -0.000015001 8 7 0.000013032 0.000027091 0.000004091 9 7 -0.010064339 0.006882642 -0.009585827 10 6 0.000004579 -0.000014471 -0.000020591 11 6 -0.000000199 -0.000003546 -0.000014369 12 6 0.000017028 -0.000058248 -0.000088865 13 6 0.000031054 -0.000014247 0.000002223 14 6 -0.000033795 0.000015360 -0.000086275 15 6 -0.000024367 -0.000001128 0.000000607 16 6 0.000023326 0.000005519 0.000011984 17 6 -0.000016485 0.000004420 -0.000000106 18 6 0.000025771 -0.000011463 0.000002637 19 6 0.009796968 -0.006694546 0.009323389 20 6 -0.000041817 0.000028379 -0.000037216 21 6 0.000030856 -0.000033689 0.000075019 22 6 -0.000193129 0.000078799 0.000065789 23 6 0.000336184 -0.000230334 0.000322853 24 6 0.000042623 0.000030415 -0.000218710 25 6 0.000075235 -0.000034417 0.000023859 26 6 0.000103723 0.000004592 0.000009941 27 6 -0.000024798 -0.000039766 -0.000015385 28 6 -0.000002030 -0.000000594 -0.000000865 29 6 -0.000002341 0.000000085 0.000000257 30 6 -0.000003375 -0.000001557 0.000000017 31 6 0.000015616 0.000022798 0.000007551 32 1 -0.000000886 0.000002376 0.000001290 33 1 -0.000007978 0.000014660 0.000024214 34 1 0.000007042 0.000011700 0.000001937 35 1 0.000009522 0.000020209 0.000014069 36 1 0.000001097 0.000004806 0.000003713 37 1 0.000008451 -0.000006626 0.000006707 38 1 0.000003545 0.000002168 -0.000007675 39 1 -0.000006314 0.000002272 -0.000000112 40 1 0.000006781 -0.000004916 0.000004236 41 1 0.000001960 0.000005342 0.000001258 42 1 -0.000003301 -0.000000983 -0.000000424 43 1 -0.000001130 0.000001401 0.000001336 44 1 -0.000061348 -0.000093693 0.000038576 45 1 0.000096069 0.000053401 0.000013259 46 1 -0.000005422 -0.000004166 0.000006194 47 1 -0.000004486 0.000003972 -0.000004310 48 1 0.000007011 0.000000675 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064339 RMS 0.001804393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510657 RMS 0.000962711 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 Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316094 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23552 R3 2.56950 0.00000 0.00000 0.00000 0.00000 2.56950 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66521 0.00000 0.00000 0.00000 0.00000 2.66522 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R9 2.73367 -0.00000 0.00000 -0.00001 -0.00001 2.73366 R10 2.50683 -0.00000 0.00000 -0.00000 -0.00000 2.50683 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50108 -0.00000 0.00000 -0.00000 -0.00000 2.50108 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93002 0.00000 0.00000 0.00001 0.00001 2.93003 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83491 -0.00000 0.00000 -0.00000 -0.00000 2.83491 R25 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59909 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63719 -0.00000 0.00000 -0.00001 -0.00001 2.63719 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85569 0.00000 0.00000 0.00001 0.00001 1.85570 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12184 0.00000 0.00000 0.00001 0.00001 2.12185 A5 2.24195 -0.00001 0.00000 -0.00003 -0.00003 2.24191 A6 1.77567 -0.00000 0.00000 -0.00000 -0.00000 1.77567 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14684 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13684 -0.00000 0.00000 -0.00001 -0.00001 2.13683 A14 2.21367 0.00000 0.00000 0.00001 0.00001 2.21368 A15 1.96414 0.00000 0.00000 0.00001 0.00001 1.96415 A16 1.88136 -0.00001 0.00000 -0.00003 -0.00003 1.88134 A17 1.88166 0.00001 0.00000 0.00003 0.00003 1.88169 A18 1.93305 0.00000 0.00000 0.00001 0.00001 1.93306 A19 1.90943 -0.00001 0.00000 -0.00002 -0.00002 1.90941 A20 1.89215 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A21 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A22 1.92669 0.00000 0.00000 0.00001 0.00001 1.92669 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90581 -0.00000 0.00000 -0.00001 -0.00001 1.90579 A25 1.92093 0.00001 0.00000 0.00003 0.00003 1.92096 A26 1.93020 -0.00001 0.00000 -0.00002 -0.00002 1.93018 A27 1.93889 0.00000 0.00000 0.00001 0.00001 1.93889 A28 1.92621 0.00001 0.00000 0.00002 0.00002 1.92623 A29 1.88127 -0.00000 0.00000 -0.00001 -0.00001 1.88126 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90412 A32 1.88860 -0.00000 0.00000 -0.00001 -0.00001 1.88859 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88838 0.00000 0.00000 0.00000 0.00000 1.88839 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98742 A40 2.14099 -0.00001 0.00000 -0.00003 -0.00003 2.14096 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10151 0.00000 0.00000 0.00001 0.00001 2.10152 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08853 -0.00000 0.00000 -0.00001 -0.00001 2.08853 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20323 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11556 A49 2.09688 -0.00002 0.00000 -0.00006 -0.00006 2.09682 A50 2.07068 0.00004 0.00000 0.00013 0.00013 2.07081 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07479 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09755 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08069 0.00001 0.00000 0.00002 0.00002 2.08071 A65 2.09179 -0.00001 0.00000 -0.00004 -0.00004 2.09175 A66 2.10473 0.00000 0.00000 0.00001 0.00001 2.10474 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13639 A68 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 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0.00000 0.00000 0.00001 0.00001 -3.14149 D30 1.13670 0.00010 0.00000 0.00033 0.00033 1.13703 D31 -3.03273 0.00010 0.00000 0.00033 0.00033 -3.03240 D32 -0.91085 0.00010 0.00000 0.00031 0.00031 -0.91054 D33 -3.03923 0.00009 0.00000 0.00031 0.00031 -3.03892 D34 -0.92548 0.00010 0.00000 0.00031 0.00031 -0.92517 D35 1.19640 0.00009 0.00000 0.00029 0.00029 1.19669 D36 -0.95453 0.00009 0.00000 0.00029 0.00029 -0.95423 D37 1.15922 0.00009 0.00000 0.00029 0.00029 1.15952 D38 -3.00208 0.00009 0.00000 0.00028 0.00028 -3.00180 D39 -1.00642 0.00000 0.00000 0.00001 0.00001 -1.00641 D40 1.13244 0.00000 0.00000 0.00002 0.00002 1.13246 D41 -3.09163 0.00000 0.00000 0.00001 0.00001 -3.09162 D42 -3.11299 0.00000 0.00000 0.00001 0.00001 -3.11298 D43 -0.97412 0.00001 0.00000 0.00002 0.00002 -0.97410 D44 1.08499 0.00000 0.00000 0.00001 0.00001 1.08500 D45 1.05394 0.00000 0.00000 0.00000 0.00000 1.05394 D46 -3.09038 0.00000 0.00000 0.00001 0.00001 -3.09037 D47 -1.03127 -0.00000 0.00000 -0.00000 -0.00000 -1.03127 D48 -0.00589 0.00003 0.00000 0.00010 0.00010 -0.00579 D49 -3.11509 0.00003 0.00000 0.00009 0.00009 -3.11499 D50 2.07238 0.00003 0.00000 0.00011 0.00011 2.07249 D51 -1.03682 0.00003 0.00000 0.00010 0.00010 -1.03671 D52 -2.10353 0.00003 0.00000 0.00010 0.00010 -2.10343 D53 1.07046 0.00003 0.00000 0.00009 0.00009 1.07055 D54 1.01879 0.00001 0.00000 0.00003 0.00003 1.01882 D55 3.11521 0.00001 0.00000 0.00003 0.00003 3.11524 D56 -1.07422 0.00001 0.00000 0.00003 0.00003 -1.07419 D57 -1.12167 0.00000 0.00000 0.00000 0.00000 -1.12167 D58 0.97475 0.00000 0.00000 0.00001 0.00001 0.97475 D59 3.06850 0.00000 0.00000 0.00001 0.00001 3.06851 D60 3.09030 0.00001 0.00000 0.00002 0.00002 3.09032 D61 -1.09646 0.00001 0.00000 0.00002 0.00002 -1.09644 D62 0.99729 0.00001 0.00000 0.00002 0.00002 0.99731 D63 2.27038 0.00003 0.00000 0.00009 0.00009 2.27047 D64 -0.87468 0.00002 0.00000 0.00007 0.00007 -0.87461 D65 -1.86491 0.00003 0.00000 0.00011 0.00011 -1.86481 D66 1.27321 0.00003 0.00000 0.00008 0.00008 1.27330 D67 0.21577 0.00003 0.00000 0.00010 0.00010 0.21587 D68 -2.92929 0.00002 0.00000 0.00008 0.00008 -2.92921 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14104 -0.00000 0.00000 -0.00001 -0.00001 -3.14104 D71 3.11539 0.00000 0.00000 0.00001 0.00001 3.11540 D72 -0.01729 0.00000 0.00000 0.00000 0.00000 -0.01729 D73 3.00818 0.00000 0.00000 0.00001 0.00001 3.00819 D74 -0.13419 0.00000 0.00000 0.00002 0.00002 -0.13418 D75 -0.14278 0.00001 0.00000 0.00002 0.00002 -0.14276 D76 2.99803 0.00001 0.00000 0.00002 0.00002 2.99805 D77 3.13654 0.00000 0.00000 0.00001 0.00001 3.13654 D78 -0.01592 0.00000 0.00000 0.00001 0.00001 -0.01592 D79 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00428 D80 3.12644 0.00000 0.00000 0.00000 0.00000 3.12644 D81 -3.13796 -0.00000 0.00000 -0.00001 -0.00001 -3.13796 D82 -0.00269 -0.00000 0.00000 -0.00001 -0.00001 -0.00270 D83 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D84 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D85 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D86 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D87 -3.12806 -0.00000 0.00000 -0.00000 -0.00000 -3.12806 D88 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D89 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D90 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00352 -0.00000 0.00000 -0.00000 -0.00000 0.00352 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D95 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D97 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11629 -0.00000 0.00000 -0.00001 -0.00001 -3.11630 D102 0.02279 -0.00001 0.00000 -0.00002 -0.00002 0.02277 D103 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00539 D104 3.13369 -0.00000 0.00000 -0.00001 -0.00001 3.13368 D105 -0.00101 0.00001 0.00000 0.00002 0.00002 -0.00099 D106 3.11624 0.00000 0.00000 0.00001 0.00001 3.11625 D107 -3.11131 0.00000 0.00000 0.00001 0.00001 -3.11130 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00266 0.00000 0.00000 0.00001 0.00001 0.00267 D112 -3.13784 0.00000 0.00000 0.00001 0.00001 -3.13783 D113 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13773 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D118 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D121 3.11550 -0.00000 0.00000 -0.00001 -0.00001 3.11549 D122 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D123 -0.02107 -0.00000 0.00000 -0.00001 -0.00001 -0.02108 D124 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031842 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.796722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898303 8.114967 6.742838 2 9 0 -1.884910 10.880009 2.938617 3 9 0 2.409852 9.407281 -0.036226 4 8 0 1.159413 8.358068 4.469324 5 7 0 1.096307 11.266594 4.972955 6 7 0 2.331444 11.021269 5.483345 7 7 0 2.356550 12.878157 4.166788 8 7 0 -0.469959 7.313416 6.522105 9 7 0 3.577006 4.000515 12.052880 10 6 0 3.039054 12.018338 4.968659 11 6 0 1.136599 12.365524 4.191545 12 6 0 -0.006827 10.355935 5.188410 13 6 0 0.019886 9.149270 4.215110 14 6 0 -1.282446 8.305926 4.406173 15 6 0 -1.282486 7.079935 3.493802 16 6 0 -1.426633 7.885493 5.838985 17 6 0 -2.152753 7.392879 8.104543 18 6 0 -0.858285 7.029664 7.814538 19 6 0 2.830842 4.510549 11.341993 20 6 0 0.085332 6.386236 8.729606 21 6 0 -0.216277 6.225929 10.091887 22 6 0 0.676961 5.611652 10.951131 23 6 0 1.907288 5.141557 10.462330 24 6 0 2.221838 5.298985 9.103566 25 6 0 1.318558 5.914116 8.253213 26 6 0 0.134093 9.638740 2.780896 27 6 0 1.232762 9.286119 1.995239 28 6 0 1.337414 9.765242 0.698356 29 6 0 0.384203 10.597058 0.130826 30 6 0 -0.713164 10.960048 0.904365 31 6 0 -0.815459 10.480464 2.200052 32 1 0 4.091453 12.130051 5.191439 33 1 0 0.260838 12.750673 3.686372 34 1 0 0.998288 7.911156 5.320176 35 1 0 -2.134005 8.943194 4.149518 36 1 0 -2.703522 7.263299 9.025011 37 1 0 -1.156693 6.594433 10.489188 38 1 0 0.434227 5.495224 12.001841 39 1 0 3.171241 4.936068 8.724450 40 1 0 1.559580 6.030212 7.202199 41 1 0 2.000189 8.641113 2.403795 42 1 0 0.501452 10.951643 -0.886513 43 1 0 -1.486863 11.613155 0.517378 44 1 0 -0.933754 10.922397 5.077183 45 1 0 0.054870 9.993744 6.217234 46 1 0 -0.409978 6.454814 3.698011 47 1 0 -2.182268 6.481247 3.651469 48 1 0 -1.252312 7.380654 2.443360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810875 0.000000 3 F 8.706451 5.428038 0.000000 4 O 4.657576 4.239239 4.792121 0.000000 5 N 5.387220 3.629826 5.502212 2.952482 0.000000 6 N 6.114178 4.926788 5.751240 3.081320 1.358766 7 N 7.545693 4.846749 5.451160 4.685709 2.198921 8 N 2.566721 5.250148 7.462525 2.821358 4.525558 9 N 9.330321 12.658189 13.294429 9.074324 10.443903 10 C 7.323675 5.446310 5.679998 4.144872 2.083124 11 C 6.391929 3.592506 5.314736 4.017136 1.349027 12 C 3.974773 2.977150 5.834132 2.422534 1.446591 13 C 3.996875 2.872827 4.883888 1.410371 2.493205 14 C 2.847361 3.023671 5.880557 2.443231 3.839956 15 C 3.773379 3.887378 5.613466 2.923720 5.037327 16 C 1.742245 4.193957 7.180011 2.964276 4.306632 17 C 1.712161 6.238477 9.547109 5.011671 5.947176 18 C 2.547174 6.297120 8.829964 4.126284 5.463204 19 C 8.183346 11.550977 12.394316 8.051749 9.445496 20 C 3.979678 7.590218 9.558761 4.815784 6.241185 21 C 4.688054 8.695635 10.936005 6.168610 7.303057 22 C 6.062906 9.925682 11.752945 7.056160 8.239709 23 C 6.765315 10.193961 11.343220 6.842615 8.264805 24 C 6.302272 9.274686 10.022436 5.653577 7.344462 25 C 4.990681 7.947782 9.061342 4.507333 6.281601 26 C 5.216732 2.375289 3.628888 2.354185 2.894976 27 C 6.401327 3.626338 2.350972 2.643435 3.578784 28 C 7.563099 4.079809 1.348284 4.028898 4.537002 29 C 7.788088 3.621135 2.355150 4.943337 4.939796 30 C 6.852524 2.348952 3.612343 4.794348 4.463360 31 C 5.529079 1.359720 4.068819 3.681613 3.458590 32 H 8.208801 6.508051 6.129415 4.831787 3.124771 33 H 6.388421 2.943256 5.445573 4.551420 2.134431 34 H 4.153182 4.774803 5.737765 0.974496 3.374779 35 H 2.827617 2.297734 6.195359 3.360246 4.063392 36 H 2.443685 7.127055 10.623054 6.072485 6.847206 37 H 4.402314 8.712496 11.463712 6.686817 7.571917 38 H 6.754696 10.794273 12.811024 8.090772 9.118788 39 H 7.132429 9.714471 9.865135 5.819247 7.645562 40 H 4.942664 7.318687 8.032581 3.612154 5.709978 41 H 6.565009 4.515826 2.590085 2.247983 3.782953 42 H 8.821114 4.509043 2.598083 5.987030 5.898000 43 H 7.279136 2.560925 4.511845 5.763353 5.161883 44 H 3.809924 2.340932 6.294619 3.365504 2.061670 45 H 3.539391 3.911207 6.707879 2.636407 2.062273 46 H 4.268353 4.725934 5.532905 2.584626 5.200731 47 H 3.569077 4.466059 6.576346 3.918950 5.949363 48 H 4.661975 3.590396 4.864875 3.297921 5.197633 6 7 8 9 10 6 N 0.000000 7 N 2.276398 0.000000 8 N 4.761834 6.671058 0.000000 9 N 9.695422 11.937022 7.612012 0.000000 10 C 1.326559 1.359448 6.071463 10.712659 0.000000 11 C 2.214368 1.323513 5.791056 11.735824 2.084174 12 C 2.448911 3.604284 3.354125 10.017793 3.476962 13 C 3.233590 4.400788 2.988734 10.029627 4.232584 14 C 4.646890 5.848495 2.474344 10.031100 5.724837 15 C 5.705514 6.878581 3.144095 10.312871 6.725975 16 C 4.907415 6.483472 1.307344 8.873666 6.146563 17 C 6.335923 8.119606 2.311324 7.741295 7.627811 18 C 5.616204 7.605663 1.379020 6.841864 6.940832 19 C 8.772835 11.032923 6.479404 1.149894 9.850362 20 C 6.088248 8.253652 2.457860 5.378439 7.388489 21 C 7.122137 9.272452 3.740364 4.815284 8.390271 22 C 7.867526 10.082184 4.881363 3.495694 9.078275 23 C 7.716295 9.984521 5.088580 2.572895 8.874200 24 C 6.772189 9.046202 4.238826 3.495849 7.931897 25 C 5.897552 8.140895 2.855446 4.816630 7.142123 26 C 3.747394 4.165793 4.446195 11.384767 4.345985 27 C 4.047805 4.345257 5.223344 11.601260 4.423679 28 C 5.045971 4.770629 6.572222 12.929542 5.119327 29 C 5.711494 5.038110 7.236044 13.994418 5.698500 30 C 5.499131 4.872955 6.701945 13.824979 5.631838 31 C 4.579900 4.436060 5.369330 12.584185 4.988739 32 H 2.100532 2.149293 6.765880 10.650512 1.081505 33 H 3.241506 2.153848 6.175695 12.552319 3.146277 34 H 3.387732 5.276957 1.989391 8.201963 4.599699 35 H 5.102718 5.970705 3.324815 10.932011 6.073553 36 H 7.212256 8.985171 3.354975 7.697973 8.487731 37 H 7.538067 9.581274 4.089779 5.619738 8.803368 38 H 8.753708 10.935771 5.843876 3.480492 9.939909 39 H 6.945480 9.193083 4.874469 3.481142 8.017604 40 H 5.334875 7.532811 2.495630 5.631943 6.560122 41 H 3.906213 4.603008 4.982458 10.822492 4.366167 42 H 6.627881 5.717402 8.310713 15.006835 6.469954 43 H 6.292108 5.448875 7.455105 14.719472 6.360975 44 H 3.291848 3.934452 3.915054 10.812944 4.122629 45 H 2.603304 4.221599 2.748190 9.076288 3.816186 46 H 5.617413 7.009477 2.952338 9.577237 6.668071 47 H 6.658916 7.860463 3.444569 10.483653 7.723766 48 H 5.944653 6.798281 4.153644 11.273444 6.804489 11 12 13 14 15 11 C 0.000000 12 C 2.517858 0.000000 13 C 3.404687 1.550505 0.000000 14 C 4.730558 2.538038 1.563266 0.000000 15 C 5.854594 3.902715 2.549237 1.528226 0.000000 16 C 5.418016 2.922701 2.515257 1.500168 2.483865 17 C 7.131520 4.678518 4.788836 3.907561 4.702577 18 C 6.751077 4.322685 4.268465 3.664111 4.341801 19 C 10.756393 8.949161 8.956097 8.912330 9.225796 20 C 7.579647 5.320439 5.293328 4.924236 5.455804 21 C 8.622003 6.414429 6.567968 6.147393 6.738015 22 C 9.566507 7.495648 7.636784 7.344036 7.849016 23 C 9.597000 7.659491 7.658447 7.540867 7.905210 24 C 8.674195 6.772601 6.600779 6.586896 6.849928 25 C 7.625675 5.556925 5.334702 5.223571 5.547663 26 C 3.229597 2.516019 1.519735 2.534660 3.010385 27 C 3.783615 3.588513 2.533303 3.619344 3.665981 28 C 4.359376 4.724033 3.805635 4.768770 4.678597 29 C 4.492550 5.078405 4.348585 5.128898 5.143697 30 C 4.025237 4.383709 3.844127 4.430700 4.699425 31 C 3.366011 3.098335 2.555453 3.132676 3.668174 32 H 3.128322 4.465802 5.139643 6.642241 7.567356 33 H 1.081895 2.839460 3.647976 4.759792 5.880154 34 H 4.597209 2.646613 1.926491 2.488572 3.037846 35 H 4.734021 2.756814 2.164721 1.094137 2.150996 36 H 8.008847 5.617479 5.840290 4.943703 5.713777 37 H 8.844489 6.600707 6.875724 6.320451 7.013342 38 H 10.425693 8.381162 8.611441 8.278961 8.822989 39 H 8.937774 7.209622 6.929376 7.059659 7.196633 40 H 7.027029 5.022037 4.584963 4.590615 4.788681 41 H 4.220554 3.837031 2.731426 3.859735 3.794911 42 H 5.309344 6.125186 5.432036 6.180181 6.112260 43 H 4.576910 5.058621 4.691933 5.109038 5.426873 44 H 2.674571 1.091991 2.190109 2.723557 4.170519 45 H 3.301347 1.092459 2.173214 2.813732 4.206648 46 H 6.129598 4.195541 2.777097 2.165481 1.092587 47 H 6.777261 4.701908 3.505070 2.169956 1.092196 48 H 5.797583 4.235426 2.808129 2.170178 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226718 1.375382 0.000000 19 C 7.733010 6.604933 5.691972 0.000000 20 C 3.590195 2.532402 1.463477 4.228545 0.000000 21 C 4.722953 3.010191 2.498896 3.713520 1.404448 22 C 5.977416 4.391255 3.769079 2.450389 2.425939 23 C 6.326099 5.206875 4.268975 1.423001 2.805544 24 C 5.537044 4.951716 3.760851 2.450117 2.426235 25 C 4.153420 3.776089 2.485062 3.714507 1.403814 26 C 3.855081 6.214078 5.755835 10.337464 6.779993 27 C 4.879397 7.236688 6.582424 10.617049 7.421429 28 C 6.131841 8.524140 7.933759 11.963659 8.802634 29 C 6.573796 8.960081 8.562097 12.989299 9.579111 30 C 5.857679 8.163312 7.951067 12.771065 9.098997 31 C 4.511013 6.795921 6.590319 11.511320 7.759459 32 H 6.991771 8.361643 7.575916 9.872956 7.845957 33 H 5.581333 7.351980 7.143118 11.537465 8.122258 34 H 2.479933 4.236787 3.231986 7.154345 3.844877 35 H 2.115043 4.248064 4.326827 9.799477 5.695674 36 H 3.488314 1.080463 2.219174 6.601154 2.938403 37 H 4.833642 2.704845 2.726211 4.579333 2.163816 38 H 6.867094 5.048019 4.643124 2.673715 3.409274 39 H 6.177820 5.896195 4.631216 2.673662 3.409669 40 H 3.770662 4.056168 2.686994 4.589485 2.152471 41 H 4.910662 7.162649 6.328015 9.881443 6.983339 42 H 7.638790 10.027397 9.640492 14.016066 10.652974 43 H 6.497583 8.707422 8.640141 13.647779 9.860688 44 H 3.169552 4.807116 4.759430 9.722747 5.912316 45 H 2.604352 3.898721 3.488696 8.002162 4.396254 46 H 2.768429 4.830605 4.180577 8.527224 5.056381 47 H 2.707049 4.545527 4.402821 9.389307 5.562241 48 H 3.437371 5.732359 5.397037 10.202711 6.503465 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789338 2.428560 1.403554 0.000000 25 C 2.415299 2.789605 2.413223 1.384702 0.000000 26 C 8.075928 9.124959 9.075973 7.947849 6.724733 27 C 8.776114 9.696320 9.451137 8.209982 7.109149 28 C 10.157712 11.081873 10.818429 9.559143 8.479823 29 C 10.894497 11.917172 11.782285 10.580951 9.422109 30 C 10.347431 11.466268 11.492445 10.386951 9.143024 31 C 8.985608 10.124922 10.206984 9.150486 7.876949 32 H 8.799408 9.344642 9.021747 8.090962 7.463328 33 H 9.155902 10.193896 10.321000 9.419085 8.289350 34 H 5.204265 6.090864 5.910897 4.757578 3.562787 35 H 6.809769 8.078530 8.404528 7.536327 6.159206 36 H 2.898404 4.226765 5.275154 5.303195 4.311972 37 H 1.085369 2.131088 3.391098 3.874610 3.404304 38 H 2.145929 1.084650 2.159881 3.410874 3.874239 39 H 3.874132 3.411151 2.158710 1.084805 2.147341 40 H 3.397391 3.874106 3.396919 2.142072 1.084528 41 H 8.357786 9.164361 8.786097 7.490385 6.489747 42 H 11.973837 12.987537 12.826913 11.606634 10.467996 43 H 11.059286 12.229610 12.341146 11.284760 10.009624 44 H 6.907882 8.080945 8.395798 7.602123 6.343733 45 H 5.411366 6.480703 6.707906 5.921775 4.731330 46 H 6.400902 7.382419 7.269826 6.122289 4.902046 47 H 6.738641 7.887741 8.056492 7.107690 5.809774 48 H 7.804276 8.901328 8.905083 7.794960 6.520315 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408518 1.386513 0.000000 29 C 2.829099 2.432005 1.386585 0.000000 30 C 2.446440 2.789028 2.382199 1.390805 0.000000 31 C 1.395539 2.379836 2.720569 2.394677 1.385377 32 H 5.260992 5.145460 5.776232 6.457830 6.544635 33 H 3.243467 3.975891 4.358906 4.158748 3.448852 34 H 3.190505 3.605649 4.991379 5.875417 5.632424 35 H 2.738828 4.011688 4.963571 5.022601 4.076458 36 H 7.258358 8.306855 9.587600 9.987719 9.141793 37 H 8.387592 9.225066 10.589381 11.211201 10.541544 38 H 10.113586 10.730360 12.116830 12.920999 12.423155 39 H 8.164877 8.243962 9.544738 10.661367 10.608047 40 H 5.882296 6.149811 7.503318 8.499524 8.314527 41 H 2.149367 1.082541 2.147431 3.406394 3.871438 42 H 3.912615 3.407827 2.148997 1.083724 2.163933 43 H 3.413111 3.872407 3.379952 2.163970 1.083937 44 H 2.839191 4.107259 5.066689 5.129259 4.178814 45 H 3.455535 4.439978 5.670551 6.125097 5.454374 46 H 3.357752 3.689758 4.796899 5.523922 5.309757 47 H 4.011631 4.719410 5.647447 5.993462 5.455685 48 H 2.671143 3.163416 3.929119 4.286169 3.933351 31 32 33 34 35 31 C 0.000000 32 H 5.978906 0.000000 33 H 2.919147 4.162212 0.000000 34 H 4.430147 5.232907 5.160821 0.000000 35 H 2.811082 7.070925 4.521800 3.499544 0.000000 36 H 7.777854 9.195284 8.209737 5.277208 5.188144 37 H 9.161193 9.287209 9.283695 5.752946 6.831049 38 H 11.067493 10.187140 11.037148 7.127379 8.952279 39 H 9.444674 8.067363 9.742727 5.016169 8.070483 40 H 7.104015 6.903737 7.694958 2.719377 5.607754 41 H 3.369362 4.931230 4.643149 3.168899 4.497818 42 H 3.388679 7.156692 4.919927 6.929242 6.028359 43 H 2.136624 7.296001 3.793538 6.553445 4.554110 44 H 2.913277 5.169544 2.589208 3.586000 2.493674 45 H 4.139097 4.680819 3.748112 2.455997 3.189087 46 H 4.314412 7.396048 6.331507 2.595298 3.060746 47 H 4.468614 8.581379 6.728721 3.865897 2.512283 48 H 3.139882 7.659278 5.715926 3.690895 2.475862 36 37 38 39 40 36 H 0.000000 37 H 2.232460 0.000000 38 H 4.672587 2.455077 0.000000 39 H 6.326071 4.959383 4.306413 0.000000 40 H 4.797623 4.301253 4.958749 2.472215 0.000000 41 H 8.237947 8.917868 10.221122 7.419528 5.480476 42 H 11.050523 12.293954 13.995953 11.648413 9.527192 43 H 9.632306 11.168418 13.153423 11.560166 9.226966 44 H 5.666253 6.933309 8.903733 8.123402 5.887774 45 H 4.790373 5.592208 7.337729 6.448099 4.352459 46 H 5.855845 6.833532 8.401612 6.355848 4.042126 47 H 5.455114 6.915130 8.806078 7.535434 5.178083 48 H 6.740766 8.084716 9.887559 8.062004 5.690077 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954910 2.522282 0.000000 44 H 4.578130 6.134031 4.644878 0.000000 45 H 4.489565 7.181938 6.122727 1.771860 0.000000 46 H 3.501972 6.486142 6.155046 4.704865 4.368821 47 H 4.869769 6.912313 6.053312 4.828588 4.891377 48 H 3.488421 5.188035 4.656016 4.425206 4.772745 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770107 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399977 0.0703207 0.0646951 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3972758301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000490 0.000196 -0.000276 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1277 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2861 1472. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903067 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011051 -0.000004680 -0.000066258 2 9 0.000002020 0.000008089 0.000003627 3 9 -0.000000993 -0.000001746 -0.000003075 4 8 -0.000048771 -0.000052956 0.000063744 5 7 -0.000129016 0.000194743 0.000147804 6 7 0.000032960 -0.000065093 -0.000115946 7 7 0.000006860 -0.000009591 -0.000014857 8 7 0.000001322 0.000033837 0.000028248 9 7 0.030588363 -0.020906524 0.029118420 10 6 0.000005291 -0.000012195 -0.000021857 11 6 -0.000001066 -0.000005634 -0.000011130 12 6 0.000014552 -0.000061679 -0.000086678 13 6 0.000021274 -0.000021439 0.000001936 14 6 -0.000032141 0.000010597 -0.000082075 15 6 -0.000021959 0.000007848 -0.000003229 16 6 -0.000045185 0.000040445 -0.000011798 17 6 0.000051032 -0.000024533 0.000000567 18 6 -0.000075796 0.000024982 -0.000009486 19 6 -0.029751924 0.020340707 -0.028329346 20 6 0.000133533 -0.000081989 0.000115356 21 6 -0.000089280 0.000095327 -0.000228923 22 6 0.000597767 -0.000235562 -0.000199129 23 6 -0.001013603 0.000697060 -0.000983995 24 6 -0.000121955 -0.000090427 0.000661946 25 6 -0.000218714 0.000120195 -0.000069966 26 6 0.000107514 0.000005995 0.000013829 27 6 -0.000025538 -0.000037927 -0.000017021 28 6 -0.000004982 0.000000340 0.000000247 29 6 -0.000000926 -0.000000450 -0.000000709 30 6 -0.000004596 -0.000001101 0.000000318 31 6 0.000016001 0.000021564 0.000007089 32 1 -0.000000557 0.000002572 0.000001094 33 1 -0.000007786 0.000014239 0.000024110 34 1 -0.000005246 0.000003670 0.000016369 35 1 0.000009707 0.000020298 0.000011132 36 1 0.000007995 0.000001833 -0.000000187 37 1 -0.000019908 0.000013102 -0.000017919 38 1 0.000001415 -0.000004589 0.000023987 39 1 0.000023217 -0.000009320 -0.000005383 40 1 -0.000018294 0.000010726 -0.000014968 41 1 0.000001870 0.000005071 0.000002403 42 1 -0.000003208 -0.000000949 -0.000000650 43 1 -0.000001238 0.000001583 0.000001045 44 1 -0.000061599 -0.000094391 0.000038631 45 1 0.000095035 0.000051063 0.000012134 46 1 -0.000004746 -0.000004839 0.000006308 47 1 -0.000005374 0.000004372 -0.000002806 48 1 0.000007724 -0.000002645 -0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.030588363 RMS 0.005480932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122337 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314907 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23552 0.00007 0.00000 0.00007 0.00007 3.23559 R3 2.56950 0.00000 0.00000 0.00000 0.00000 2.56950 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66522 -0.00000 0.00000 -0.00000 -0.00000 2.66521 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R9 2.73366 0.00000 0.00000 0.00000 0.00000 2.73366 R10 2.50683 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50108 0.00000 0.00000 0.00000 0.00000 2.50108 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93003 0.00000 0.00000 0.00000 0.00000 2.93003 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83491 0.00000 0.00000 0.00000 0.00000 2.83491 R25 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59909 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85570 -0.00001 0.00000 -0.00001 -0.00001 1.85568 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12185 0.00001 0.00000 0.00001 0.00001 2.12186 A5 2.24191 -0.00001 0.00000 -0.00001 -0.00001 2.24190 A6 1.77567 0.00000 0.00000 0.00000 0.00000 1.77567 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13683 -0.00000 0.00000 -0.00000 -0.00000 2.13682 A14 2.21368 0.00000 0.00000 0.00000 0.00000 2.21369 A15 1.96415 0.00001 0.00000 0.00001 0.00001 1.96415 A16 1.88134 -0.00001 0.00000 -0.00001 -0.00001 1.88133 A17 1.88169 0.00001 0.00000 0.00001 0.00001 1.88170 A18 1.93306 0.00000 0.00000 0.00000 0.00000 1.93306 A19 1.90941 -0.00001 0.00000 -0.00001 -0.00001 1.90940 A20 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A21 1.91490 0.00000 0.00000 0.00000 0.00000 1.91491 A22 1.92669 -0.00001 0.00000 -0.00001 -0.00001 1.92669 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90579 -0.00001 0.00000 -0.00001 -0.00001 1.90579 A25 1.92096 0.00001 0.00000 0.00001 0.00001 1.92096 A26 1.93018 0.00001 0.00000 0.00001 0.00001 1.93019 A27 1.93889 0.00000 0.00000 0.00001 0.00001 1.93890 A28 1.92623 -0.00001 0.00000 -0.00002 -0.00002 1.92621 A29 1.88126 0.00000 0.00000 0.00000 0.00000 1.88126 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88859 0.00000 0.00000 0.00000 0.00000 1.88859 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14096 0.00002 0.00000 0.00002 0.00002 2.14098 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07479 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09755 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09175 0.00003 0.00000 0.00004 0.00004 2.09179 A66 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A81 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A82 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05371 A83 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D2 3.13828 -0.00001 0.00000 -0.00001 -0.00001 3.13828 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12077 D5 1.24536 -0.00001 0.00000 -0.00001 -0.00001 1.24535 D6 -0.85575 -0.00000 0.00000 -0.00000 -0.00000 -0.85575 D7 -2.95562 -0.00000 0.00000 -0.00000 -0.00000 -2.95563 D8 0.00799 0.00001 0.00000 0.00001 0.00001 0.00799 D9 3.05737 -0.00005 0.00000 -0.00005 -0.00005 3.05731 D10 -0.00987 -0.00001 0.00000 -0.00001 -0.00001 -0.00988 D11 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D12 -3.05112 0.00005 0.00000 0.00006 0.00006 -3.05106 D13 0.10814 0.00006 0.00000 0.00006 0.00006 0.10820 D14 -1.41634 0.00010 0.00000 0.00010 0.00010 -1.41623 D15 2.73019 0.00010 0.00000 0.00011 0.00011 2.73029 D16 0.69091 0.00010 0.00000 0.00010 0.00010 0.69102 D17 1.61434 0.00003 0.00000 0.00003 0.00003 1.61438 D18 -0.52232 0.00003 0.00000 0.00003 0.00003 -0.52228 D19 -2.56159 0.00003 0.00000 0.00003 0.00003 -2.56156 D20 -0.00391 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D21 3.12830 -0.00001 0.00000 -0.00001 -0.00001 3.12830 D22 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D23 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D24 0.00683 0.00000 0.00000 0.00001 0.00001 0.00683 D25 3.12979 0.00000 0.00000 0.00000 0.00000 3.12979 D26 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D27 3.14027 0.00001 0.00000 0.00001 0.00001 3.14027 D28 0.00838 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D29 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D30 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0.00000 0.00003 0.00003 0.21590 D68 -2.92921 0.00003 0.00000 0.00003 0.00003 -2.92918 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.11540 0.00000 0.00000 0.00000 0.00000 3.11540 D72 -0.01729 0.00000 0.00000 0.00000 0.00000 -0.01729 D73 3.00819 0.00000 0.00000 0.00000 0.00000 3.00820 D74 -0.13418 0.00000 0.00000 0.00000 0.00000 -0.13418 D75 -0.14276 0.00000 0.00000 0.00000 0.00000 -0.14276 D76 2.99805 0.00000 0.00000 0.00000 0.00000 2.99806 D77 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D78 -0.01592 0.00000 0.00000 0.00000 0.00000 -0.01592 D79 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D80 3.12644 0.00000 0.00000 0.00000 0.00000 3.12644 D81 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D82 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D83 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D84 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D85 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13929 0.00000 0.00000 0.00000 0.00000 3.13930 D87 -3.12806 -0.00000 0.00000 -0.00000 -0.00000 -3.12807 D88 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11630 -0.00000 0.00000 -0.00000 -0.00000 -3.11631 D102 0.02277 -0.00001 0.00000 -0.00001 -0.00001 0.02277 D103 -0.00539 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D104 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D105 -0.00099 0.00001 0.00000 0.00001 0.00001 -0.00098 D106 3.11625 0.00000 0.00000 0.00000 0.00000 3.11625 D107 -3.11130 0.00001 0.00000 0.00001 0.00001 -3.11129 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D112 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13783 D113 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D118 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D121 3.11549 -0.00000 0.00000 -0.00000 -0.00000 3.11548 D122 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D123 -0.02108 -0.00000 0.00000 -0.00000 -0.00000 -0.02108 D124 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031548 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.442073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898885 8.115454 6.742195 2 9 0 -1.884861 10.880514 2.938039 3 9 0 2.410019 9.407238 -0.036365 4 8 0 1.159023 8.358225 4.469067 5 7 0 1.096034 11.266841 4.972619 6 7 0 2.331186 11.021445 5.482938 7 7 0 2.356310 12.878377 4.166443 8 7 0 -0.470581 7.313769 6.521694 9 7 0 3.593701 3.988523 12.069509 10 6 0 3.038815 12.018502 4.968252 11 6 0 1.136338 12.365792 4.191239 12 6 0 -0.007119 10.356194 5.188036 13 6 0 0.019597 9.149532 4.214732 14 6 0 -1.282823 8.306306 4.405664 15 6 0 -1.282886 7.080311 3.493298 16 6 0 -1.427175 7.885903 5.838470 17 6 0 -2.153454 7.393313 8.103984 18 6 0 -0.858992 7.030026 7.814110 19 6 0 2.830395 4.510346 11.342274 20 6 0 0.084584 6.386523 8.729281 21 6 0 -0.217011 6.226191 10.091459 22 6 0 0.676318 5.611794 10.950743 23 6 0 1.906434 5.141724 10.462140 24 6 0 2.220961 5.299140 9.103649 25 6 0 1.317749 5.914357 8.253077 26 6 0 0.134004 9.638990 2.780529 27 6 0 1.232708 9.286231 1.994983 28 6 0 1.337549 9.765334 0.698107 29 6 0 0.384498 10.597264 0.130477 30 6 0 -0.712902 10.960393 0.903904 31 6 0 -0.815387 10.480828 2.199584 32 1 0 4.091228 12.130166 5.190989 33 1 0 0.260569 12.750992 3.686120 34 1 0 0.997755 7.911334 5.319912 35 1 0 -2.134302 8.943647 4.148922 36 1 0 -2.704303 7.263766 9.024407 37 1 0 -1.157430 6.594719 10.488757 38 1 0 0.433546 5.495351 12.001457 39 1 0 3.170389 4.936170 8.724610 40 1 0 1.558887 6.030424 7.202080 41 1 0 2.000016 8.641135 2.403621 42 1 0 0.501893 10.951829 -0.886852 43 1 0 -1.486481 11.613595 0.516837 44 1 0 -0.934029 10.922678 5.076783 45 1 0 0.054532 9.993988 6.216857 46 1 0 -0.410456 6.455110 3.697598 47 1 0 -2.182739 6.481708 3.650880 48 1 0 -1.252579 7.381017 2.442854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810967 0.000000 3 F 8.706437 5.428040 0.000000 4 O 4.657539 4.239248 4.792112 0.000000 5 N 5.387209 3.629669 5.502236 2.952555 0.000000 6 N 6.114258 4.926604 5.751051 3.081338 1.358766 7 N 7.545662 4.846438 5.451173 4.685814 2.198923 8 N 2.566706 5.250185 7.462480 2.821307 4.525560 9 N 9.357644 12.684554 13.315996 9.098828 10.467956 10 C 7.323724 5.446042 5.679814 4.144929 2.083125 11 C 6.391852 3.592243 5.314880 4.017250 1.349027 12 C 3.974750 2.977132 5.834161 2.422537 1.446592 13 C 3.996864 2.872840 4.883888 1.410371 2.493212 14 C 2.847360 3.023727 5.880540 2.443221 3.839944 15 C 3.773368 3.887446 5.613436 2.923715 5.037329 16 C 1.742223 4.194004 7.179987 2.964250 4.306626 17 C 1.712198 6.238565 9.547066 5.011605 5.947171 18 C 2.547218 6.297201 8.829923 4.126235 5.463223 19 C 8.184264 11.551790 12.394745 8.052368 9.446202 20 C 3.979799 7.590333 9.558709 4.815751 6.241238 21 C 4.688212 8.695738 10.935866 6.168495 7.303065 22 C 6.063189 9.925849 11.752773 7.056062 8.239763 23 C 6.765512 10.194103 11.343140 6.842618 8.264905 24 C 6.302453 9.274926 10.022578 5.653765 7.344680 25 C 4.990751 7.947897 9.061353 4.507374 6.281692 26 C 5.216739 2.375291 3.628891 2.354184 2.894937 27 C 6.401313 3.626339 2.350974 2.643429 3.578800 28 C 7.563100 4.079810 1.348286 4.028891 4.536993 29 C 7.788119 3.621136 2.355150 4.943334 4.939732 30 C 6.852579 2.348952 3.612344 4.794348 4.463249 31 C 5.529130 1.359721 4.068821 3.681616 3.458478 32 H 8.208887 6.507769 6.129113 4.831825 3.124772 33 H 6.388267 2.942989 5.445891 4.551552 2.134429 34 H 4.153114 4.774812 5.737763 0.974503 3.374863 35 H 2.827642 2.297806 6.195353 3.360239 4.063346 36 H 2.443711 7.127147 10.623010 6.072417 6.847200 37 H 4.402503 8.712666 11.463645 6.686747 7.571962 38 H 6.754988 10.794468 12.810873 8.090690 9.118857 39 H 7.132594 9.714689 9.865257 5.819424 7.645769 40 H 4.942729 7.318799 8.032583 3.612189 5.710061 41 H 6.564967 4.515827 2.590086 2.247971 3.783023 42 H 8.821150 4.509044 2.598083 5.987025 5.897935 43 H 7.279214 2.560924 4.511846 5.763354 5.161745 44 H 3.809824 2.340958 6.294720 3.365502 2.061663 45 H 3.539427 3.911243 6.707860 2.636360 2.062283 46 H 4.268325 4.725992 5.532867 2.584623 5.200764 47 H 3.569064 4.466136 6.576316 3.918944 5.949356 48 H 4.661980 3.590469 4.864846 3.297924 5.197626 6 7 8 9 10 6 N 0.000000 7 N 2.276398 0.000000 8 N 4.761908 6.671086 0.000000 9 N 9.717966 11.959059 7.638972 0.000000 10 C 1.326560 1.359448 6.071536 10.733886 0.000000 11 C 2.214366 1.323514 5.791040 11.759439 2.084173 12 C 2.448917 3.604283 3.354070 10.043296 3.476965 13 C 3.233550 4.400778 2.988707 10.055234 4.232548 14 C 4.646887 5.848449 2.474358 10.057746 5.724811 15 C 5.705499 6.878550 3.144125 10.338841 6.725944 16 C 4.907475 6.483459 1.307365 8.900821 6.146603 17 C 6.336026 8.119614 2.311284 7.768383 7.627899 18 C 5.616318 7.605713 1.379027 6.869180 6.940944 19 C 8.773565 11.033642 6.480248 1.176353 9.851091 20 C 6.088388 8.253751 2.457933 5.405684 7.388641 21 C 7.122235 9.272506 3.740367 4.841628 8.390382 22 C 7.867643 10.082279 4.881452 3.521047 9.078408 23 C 7.716475 9.984689 5.088723 2.600072 8.874411 24 C 6.772479 9.046500 4.239059 3.521144 7.932227 25 C 5.897718 8.141055 2.855550 4.842927 7.142320 26 C 3.747240 4.165697 4.446176 11.409751 4.345819 27 C 4.047647 4.345254 5.223305 11.624804 4.423535 28 C 5.045764 4.770562 6.572189 12.952627 5.119103 29 C 5.711249 5.037910 7.236031 14.018378 5.698192 30 C 5.498886 4.872667 6.701951 13.850073 5.631510 31 C 4.579695 4.435813 5.369337 12.609738 4.988471 32 H 2.100534 2.149292 6.765985 10.669954 1.081505 33 H 3.241503 2.153850 6.175633 12.576638 3.146277 34 H 3.387832 5.277091 1.989315 8.227055 4.599829 35 H 5.102689 5.970595 3.324834 10.958968 6.073482 36 H 7.212371 8.985181 3.354935 7.724294 8.487833 37 H 7.538208 9.581357 4.089791 5.644844 8.803515 38 H 8.753847 10.935883 5.843962 3.501677 9.940065 39 H 6.945738 9.193382 4.874677 3.502224 8.017915 40 H 5.334997 7.532957 2.495724 5.657004 6.560279 41 H 3.906116 4.603119 4.982396 10.845092 4.366125 42 H 6.627623 5.717188 8.310700 15.030442 6.469622 43 H 6.291850 5.448517 7.455123 14.744972 6.360609 44 H 3.291861 3.934439 3.914942 10.838868 4.122633 45 H 2.603355 4.221621 2.748134 9.101915 3.816231 46 H 5.617424 7.009506 2.952360 9.602407 6.668086 47 H 6.658916 7.860416 3.444616 10.509830 7.723742 48 H 5.944594 6.798221 4.153670 11.299023 6.804408 11 12 13 14 15 11 C 0.000000 12 C 2.517853 0.000000 13 C 3.404702 1.550505 0.000000 14 C 4.730513 2.538025 1.563260 0.000000 15 C 5.854578 3.902708 2.549236 1.528226 0.000000 16 C 5.417968 2.922664 2.515240 1.500170 2.483874 17 C 7.131469 4.678480 4.788813 3.907573 4.702583 18 C 6.751070 4.322656 4.268459 3.664155 4.341847 19 C 10.757098 8.949864 8.956812 8.913160 9.226604 20 C 7.579688 5.320443 5.293354 4.924331 5.455899 21 C 8.621998 6.414400 6.567938 6.147446 6.738051 22 C 9.566557 7.495680 7.636800 7.344160 7.849109 23 C 9.597105 7.659540 7.658510 7.541011 7.905355 24 C 8.674431 6.772751 6.600987 6.587155 6.850223 25 C 7.625776 5.556948 5.334771 5.223694 5.547815 26 C 3.229587 2.516025 1.519736 2.534661 3.010391 27 C 3.783718 3.588534 2.533301 3.619328 3.665958 28 C 4.359454 4.724056 3.805636 4.768762 4.678581 29 C 4.492521 5.078423 4.348589 5.128905 5.143704 30 C 4.025097 4.383716 3.844133 4.430724 4.699456 31 C 3.365860 3.098335 2.555459 3.132704 3.668210 32 H 3.128321 4.465807 5.139595 6.642218 7.567317 33 H 1.081895 2.839448 3.648015 4.759731 5.880141 34 H 4.597316 2.646603 1.926486 2.488551 3.037835 35 H 4.733916 2.756802 2.164718 1.094138 2.150994 36 H 8.008789 5.617442 5.840266 4.943711 5.713777 37 H 8.844512 6.600724 6.875744 6.320544 7.013415 38 H 10.425755 8.381210 8.611473 8.279098 8.823095 39 H 8.938015 7.209755 6.929567 7.059901 7.196918 40 H 7.027133 5.022055 4.585029 4.590740 4.788841 41 H 4.220733 3.837054 2.731419 3.859704 3.794867 42 H 5.309315 6.125205 5.432039 6.180189 6.112267 43 H 4.576703 5.058623 4.691941 5.109072 5.426918 44 H 2.674544 1.091991 2.190110 2.723501 4.170481 45 H 3.301346 1.092459 2.173208 2.813754 4.206659 46 H 6.129634 4.195538 2.777099 2.165481 1.092588 47 H 6.777220 4.701894 3.505067 2.169955 1.092196 48 H 5.797565 4.235430 2.808136 2.170183 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226771 1.375368 0.000000 19 C 7.733896 6.605814 5.692829 0.000000 20 C 3.590313 2.532477 1.463547 4.229332 0.000000 21 C 4.723034 3.010323 2.498921 3.714208 1.404348 22 C 5.977591 4.391521 3.769221 2.450823 2.425953 23 C 6.326278 5.207039 4.269113 1.423719 2.805613 24 C 5.537295 4.951808 3.760982 2.450520 2.426244 25 C 4.153544 3.776082 2.485078 3.715169 1.403712 26 C 3.855074 6.214072 5.755838 10.338132 6.780017 27 C 4.879374 7.236652 6.582394 10.617605 7.421406 28 C 6.131826 8.524119 7.933738 11.964187 8.802616 29 C 6.573798 8.960096 8.562107 12.989895 9.579129 30 C 5.857697 8.163357 7.951105 12.771751 9.099055 31 C 4.511033 6.795963 6.590360 11.512044 7.759525 32 H 6.991836 8.361780 7.576072 9.873685 7.846155 33 H 5.581235 7.351853 7.143051 11.538151 8.122248 34 H 2.479886 4.236688 3.231909 7.155007 3.844831 35 H 2.115047 4.248108 4.326889 9.800341 5.695791 36 H 3.488309 1.080460 2.219150 6.602023 2.938460 37 H 4.833745 2.704988 2.726223 4.579939 2.163724 38 H 6.867272 5.048280 4.643248 2.673881 3.409266 39 H 6.178052 5.896273 4.631323 2.673777 3.409653 40 H 3.770782 4.056153 2.686991 4.590052 2.152375 41 H 4.910622 7.162577 6.327954 9.881926 6.983276 42 H 7.638794 10.027415 9.640503 14.016638 10.652990 43 H 6.497614 8.707493 8.640199 13.648503 9.860769 44 H 3.169442 4.807011 4.759341 9.723438 5.912277 45 H 2.604353 3.898713 3.488670 8.002852 4.396247 46 H 2.768433 4.830581 4.180597 8.527971 5.056442 47 H 2.707063 4.545549 4.402890 9.390171 5.562371 48 H 3.437383 5.732375 5.397082 10.203485 6.503552 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789067 2.428051 1.403283 0.000000 25 C 2.415031 2.789334 2.413187 1.384830 0.000000 26 C 8.075896 9.124955 9.076015 7.948052 6.724799 27 C 8.776016 9.696221 9.451116 8.210157 7.109185 28 C 10.157620 11.081772 10.818398 9.559312 8.479858 29 C 10.894459 11.917140 11.782295 10.581140 9.422166 30 C 10.347451 11.466317 11.492507 10.387163 9.143105 31 C 8.985637 10.124992 10.207065 9.150706 7.877037 32 H 8.799571 9.344814 9.022011 8.091336 7.463568 33 H 9.155843 10.193907 10.321060 9.419281 8.289409 34 H 5.204135 6.090769 5.910917 4.757778 3.562832 35 H 6.809869 8.078713 8.404695 7.536582 6.159330 36 H 2.898583 4.227101 5.275324 5.303231 4.311932 37 H 1.085378 2.131244 3.391042 3.874348 3.404066 38 H 2.146030 1.084664 2.159618 3.410372 3.873981 39 H 3.873875 3.410649 2.158435 1.084819 2.147433 40 H 3.397153 3.873842 3.396847 2.142215 1.084534 41 H 8.357632 9.164191 8.786033 7.490536 6.489757 42 H 11.973796 12.987497 12.826913 11.606817 10.468049 43 H 11.059342 12.229706 12.341233 11.284981 10.009717 44 H 6.907827 8.080972 8.395816 7.602222 6.343708 45 H 5.411337 6.480734 6.707939 5.921873 4.731311 46 H 6.400881 7.382437 7.269938 6.122582 4.902193 47 H 6.738726 7.887899 8.056684 7.108004 5.809950 48 H 7.804305 8.901403 8.905209 7.795247 6.520458 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408520 1.386513 0.000000 29 C 2.829101 2.432005 1.386585 0.000000 30 C 2.446442 2.789026 2.382198 1.390805 0.000000 31 C 1.395540 2.379835 2.720569 2.394678 1.385378 32 H 5.260789 5.145246 5.775912 6.457431 6.544243 33 H 3.243559 3.976125 4.359159 4.158907 3.448857 34 H 3.190506 3.605649 4.991379 5.875418 5.632427 35 H 2.738834 4.011680 4.963572 5.022619 4.076492 36 H 7.258352 8.306818 9.587579 9.987736 9.141843 37 H 8.387620 9.225031 10.589360 11.211239 10.541638 38 H 10.113603 10.730282 12.116752 12.920994 12.423232 39 H 8.165062 8.244121 9.544888 10.661533 10.608235 40 H 5.882359 6.149840 7.503347 8.499576 8.314604 41 H 2.149366 1.082541 2.147431 3.406394 3.871438 42 H 3.912618 3.407826 2.148997 1.083724 2.163934 43 H 3.413113 3.872406 3.379952 2.163970 1.083937 44 H 2.839248 4.107335 5.066785 5.129362 4.178904 45 H 3.455530 4.439960 5.670540 6.125100 5.454389 46 H 3.357758 3.689733 4.796879 5.523924 5.309781 47 H 4.011637 4.719388 5.647433 5.993475 5.455724 48 H 2.671156 3.163397 3.929106 4.286181 3.933389 31 32 33 34 35 31 C 0.000000 32 H 5.978603 0.000000 33 H 2.919095 4.162212 0.000000 34 H 4.430151 5.233043 5.160912 0.000000 35 H 2.811117 7.070858 4.521667 3.499525 0.000000 36 H 7.777898 9.195443 8.209592 5.277107 5.188184 37 H 9.161290 9.287407 9.283657 5.752848 6.831198 38 H 11.067589 10.187339 11.037167 7.127296 8.952480 39 H 9.444872 8.067713 9.742940 5.016364 8.070722 40 H 7.104100 6.903919 7.695040 2.719420 5.607878 41 H 3.369361 4.931118 4.643426 3.168895 4.497797 42 H 3.388681 7.156252 4.920092 6.929244 6.028378 43 H 2.136625 7.295572 3.793443 6.553449 4.554156 44 H 2.913346 5.169553 2.589158 3.585958 2.493621 45 H 4.139113 4.680873 3.748086 2.455938 3.189133 46 H 4.314443 7.396055 6.331551 2.595294 3.060744 47 H 4.468654 8.581356 6.728664 3.865881 2.512277 48 H 3.139927 7.659173 5.715939 3.690895 2.475866 36 37 38 39 40 36 H 0.000000 37 H 2.232659 0.000000 38 H 4.672924 2.455213 0.000000 39 H 6.326104 4.959134 4.305893 0.000000 40 H 4.797582 4.301052 4.958499 2.472333 0.000000 41 H 8.237874 8.917775 10.220971 7.419666 5.480476 42 H 11.050546 12.293993 13.995940 11.648572 9.527239 43 H 9.632385 11.168554 13.153551 11.560363 9.227055 44 H 5.666148 6.933297 8.903777 8.123494 5.887755 45 H 4.790367 5.592228 7.337777 6.448171 4.352423 46 H 5.855814 6.833543 8.401640 6.356138 4.042285 47 H 5.455129 6.915243 8.806246 7.535741 5.178266 48 H 6.740778 8.084793 9.887651 8.062282 5.690226 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954910 2.522283 0.000000 44 H 4.578193 6.134140 4.644962 0.000000 45 H 4.489531 7.181941 6.122751 1.771859 0.000000 46 H 3.501922 6.486143 6.155082 4.704831 4.368815 47 H 4.869725 6.912326 6.053368 4.828528 4.891394 48 H 3.488382 5.188046 4.656068 4.425202 4.772762 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398447 0.0702699 0.0646428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5191047432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000533 -0.000265 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2316 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3417 1024. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977695 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009898 -0.000036437 0.000011377 2 9 0.000002753 0.000005913 0.000005114 3 9 -0.000003664 -0.000001037 -0.000000844 4 8 -0.000056339 -0.000059312 0.000074807 5 7 -0.000129534 0.000192039 0.000147256 6 7 0.000035073 -0.000066091 -0.000114921 7 7 0.000002728 -0.000011203 -0.000014769 8 7 0.000012988 0.000026886 0.000003999 9 7 -0.010064073 0.006882556 -0.009586169 10 6 0.000004483 -0.000014222 -0.000020303 11 6 -0.000000783 -0.000002314 -0.000012845 12 6 0.000016978 -0.000057633 -0.000086794 13 6 0.000030940 -0.000014456 0.000002306 14 6 -0.000034212 0.000016013 -0.000086219 15 6 -0.000023906 -0.000001398 0.000000977 16 6 0.000022959 0.000005689 0.000012018 17 6 -0.000016440 0.000004534 -0.000000052 18 6 0.000025740 -0.000011540 0.000002611 19 6 0.009796717 -0.006694509 0.009323695 20 6 -0.000041821 0.000028362 -0.000037216 21 6 0.000030871 -0.000033664 0.000075030 22 6 -0.000193131 0.000078770 0.000065776 23 6 0.000336195 -0.000230308 0.000322862 24 6 0.000042625 0.000030395 -0.000218721 25 6 0.000075201 -0.000034506 0.000023839 26 6 0.000103991 0.000004999 0.000010097 27 6 -0.000024568 -0.000039361 -0.000015223 28 6 -0.000002053 -0.000000610 -0.000000874 29 6 -0.000002394 0.000000016 0.000000228 30 6 -0.000003405 -0.000001580 0.000000011 31 6 0.000015276 0.000022246 0.000007307 32 1 -0.000000852 0.000002303 0.000001196 33 1 -0.000007946 0.000014355 0.000023935 34 1 0.000006977 0.000011624 0.000001883 35 1 0.000009539 0.000019879 0.000013190 36 1 0.000001066 0.000004699 0.000003683 37 1 0.000008517 -0.000006507 0.000006733 38 1 0.000003552 0.000002155 -0.000007679 39 1 -0.000006300 0.000002289 -0.000000115 40 1 0.000006798 -0.000004875 0.000004240 41 1 0.000001929 0.000005302 0.000001238 42 1 -0.000003308 -0.000000968 -0.000000419 43 1 -0.000001151 0.000001387 0.000001335 44 1 -0.000061578 -0.000094128 0.000038645 45 1 0.000096417 0.000053740 0.000013321 46 1 -0.000005367 -0.000004094 0.000006094 47 1 -0.000004440 0.000003918 -0.000004216 48 1 0.000006850 0.000000687 0.000002574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064073 RMS 0.001804388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510661 RMS 0.000962712 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 Update second derivatives using D2CorX and points 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316109 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23559 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56950 0.00000 0.00000 0.00000 0.00000 2.56950 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66521 0.00000 0.00000 0.00000 0.00000 2.66522 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R9 2.73366 -0.00000 0.00000 -0.00001 -0.00001 2.73365 R10 2.50684 -0.00000 0.00000 -0.00000 -0.00000 2.50684 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50108 -0.00000 0.00000 -0.00000 -0.00000 2.50107 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93003 0.00000 0.00000 0.00001 0.00001 2.93004 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83491 -0.00000 0.00000 -0.00000 -0.00000 2.83491 R25 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04999 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63719 -0.00000 0.00000 -0.00001 -0.00001 2.63718 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62027 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85568 0.00000 0.00000 0.00001 0.00001 1.85569 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12186 0.00000 0.00000 0.00001 0.00001 2.12187 A5 2.24190 -0.00001 0.00000 -0.00003 -0.00003 2.24187 A6 1.77567 -0.00000 0.00000 -0.00000 -0.00000 1.77567 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13682 -0.00000 0.00000 -0.00001 -0.00001 2.13682 A14 2.21369 0.00000 0.00000 0.00001 0.00001 2.21370 A15 1.96415 0.00000 0.00000 0.00001 0.00001 1.96416 A16 1.88133 -0.00001 0.00000 -0.00003 -0.00003 1.88130 A17 1.88170 0.00001 0.00000 0.00003 0.00003 1.88173 A18 1.93306 0.00000 0.00000 0.00001 0.00001 1.93307 A19 1.90940 -0.00001 0.00000 -0.00002 -0.00002 1.90938 A20 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A21 1.91491 -0.00000 0.00000 -0.00000 -0.00000 1.91491 A22 1.92669 0.00000 0.00000 0.00001 0.00001 1.92669 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90579 -0.00000 0.00000 -0.00001 -0.00001 1.90577 A25 1.92096 0.00001 0.00000 0.00003 0.00003 1.92099 A26 1.93019 -0.00001 0.00000 -0.00002 -0.00002 1.93017 A27 1.93890 0.00000 0.00000 0.00001 0.00001 1.93890 A28 1.92621 0.00001 0.00000 0.00002 0.00002 1.92623 A29 1.88126 -0.00000 0.00000 -0.00001 -0.00001 1.88125 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90412 A32 1.88859 -0.00000 0.00000 -0.00001 -0.00001 1.88858 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A39 1.98741 0.00000 0.00000 0.00001 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031844 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.746691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898314 8.114861 6.742809 2 9 0 -1.884466 10.880398 2.938908 3 9 0 2.409839 9.406947 -0.036233 4 8 0 1.159512 8.357918 4.469385 5 7 0 1.096248 11.266736 4.972861 6 7 0 2.331732 11.021434 5.482420 7 7 0 2.355822 12.878567 4.166184 8 7 0 -0.469936 7.313392 6.522169 9 7 0 3.576850 4.000428 12.053043 10 6 0 3.038916 12.018673 4.967473 11 6 0 1.135943 12.365799 4.191605 12 6 0 -0.006611 10.355817 5.188603 13 6 0 0.020039 9.149215 4.215214 14 6 0 -1.282353 8.305954 4.406230 15 6 0 -1.282490 7.080002 3.493809 16 6 0 -1.426589 7.885474 5.839025 17 6 0 -2.152816 7.392733 8.104520 18 6 0 -0.858322 7.029570 7.814569 19 6 0 2.830705 4.510457 11.342132 20 6 0 0.085267 6.386137 8.729663 21 6 0 -0.216420 6.225746 10.091916 22 6 0 0.676794 5.611472 10.951187 23 6 0 1.907174 5.141460 10.462440 24 6 0 2.221801 5.298967 9.103703 25 6 0 1.318545 5.914096 8.253324 26 6 0 0.134276 9.638733 2.781019 27 6 0 1.232837 9.285933 1.995291 28 6 0 1.337509 9.765084 0.698419 29 6 0 0.384427 10.597104 0.130972 30 6 0 -0.712827 10.960279 0.904585 31 6 0 -0.815143 10.480661 2.200257 32 1 0 4.091439 12.130462 5.189623 33 1 0 0.259822 12.750935 3.687048 34 1 0 0.998359 7.910996 5.320226 35 1 0 -2.133860 8.943306 4.149599 36 1 0 -2.703629 7.263102 9.024956 37 1 0 -1.156880 6.594182 10.489177 38 1 0 0.433999 5.494981 12.001876 39 1 0 3.171244 4.936113 8.724629 40 1 0 1.559628 6.030253 7.202331 41 1 0 2.000166 8.640772 2.403784 42 1 0 0.501690 10.951706 -0.886360 43 1 0 -1.486417 11.613556 0.517669 44 1 0 -0.933679 10.922111 5.077703 45 1 0 0.055452 9.993543 6.217376 46 1 0 -0.410046 6.454789 3.698012 47 1 0 -2.182332 6.481393 3.651431 48 1 0 -1.252263 7.380762 2.443380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811003 0.000000 3 F 8.706400 5.428036 0.000000 4 O 4.657627 4.239229 4.792116 0.000000 5 N 5.387351 3.629170 5.502306 2.952746 0.000000 6 N 6.114748 4.926020 5.750496 3.081340 1.358766 7 N 7.545717 4.845506 5.451181 4.686081 2.198922 8 N 2.566721 5.250161 7.462487 2.821357 4.525728 9 N 9.330321 12.658097 13.294471 9.074311 10.444214 10 C 7.324088 5.445221 5.679254 4.145042 2.083122 11 C 6.391741 3.591453 5.315284 4.017565 1.349028 12 C 3.974844 2.977020 5.834252 2.422543 1.446588 13 C 3.996925 2.872819 4.883889 1.410373 2.493221 14 C 2.847359 3.023794 5.880472 2.443234 3.839927 15 C 3.773304 3.887583 5.613303 2.923729 5.037334 16 C 1.742246 4.194031 7.179953 2.964293 4.306724 17 C 1.712160 6.238539 9.547081 5.011717 5.947403 18 C 2.547174 6.297136 8.829943 4.126308 5.463444 19 C 8.183347 11.550894 12.394351 8.051739 9.445806 20 C 3.979678 7.590196 9.558758 4.815796 6.241465 21 C 4.688052 8.695613 10.936027 6.168647 7.303382 22 C 6.062904 9.925636 11.752978 7.056185 8.240045 23 C 6.765316 10.193895 11.343245 6.842611 8.265113 24 C 6.302274 9.274616 10.022440 5.653543 7.344725 25 C 4.990684 7.947732 9.061329 4.507300 6.281847 26 C 5.216758 2.375285 3.628888 2.354182 2.894815 27 C 6.401308 3.626335 2.350972 2.643431 3.578849 28 C 7.563074 4.079808 1.348284 4.028893 4.536961 29 C 7.788088 3.621137 2.355149 4.943333 4.939533 30 C 6.852563 2.348955 3.612343 4.794343 4.462907 31 C 5.529140 1.359723 4.068816 3.681608 3.458130 32 H 8.209391 6.506906 6.128205 4.831877 3.124769 33 H 6.387854 2.942208 5.446803 4.551932 2.134425 34 H 4.153235 4.774799 5.737753 0.974496 3.375091 35 H 2.827623 2.297890 6.195269 3.360244 4.063211 36 H 2.443684 7.127120 10.623030 6.072537 6.847453 37 H 4.402310 8.712496 11.463742 6.686877 7.572257 38 H 6.754692 10.794229 12.811069 8.090810 9.119144 39 H 7.132432 9.714385 9.865130 5.819185 7.645793 40 H 4.942672 7.318638 8.032542 3.612079 5.710167 41 H 6.564970 4.515822 2.590085 2.247980 3.783240 42 H 8.821108 4.509046 2.598082 5.987025 5.897730 43 H 7.279196 2.560930 4.511846 5.763348 5.161316 44 H 3.809596 2.340978 6.295012 3.365498 2.061640 45 H 3.539811 3.911284 6.707821 2.636226 2.062303 46 H 4.268267 4.726115 5.532773 2.584652 5.200864 47 H 3.568959 4.466280 6.576152 3.918968 5.949350 48 H 4.661918 3.590638 4.864658 3.297906 5.197554 6 7 8 9 10 6 N 0.000000 7 N 2.276401 0.000000 8 N 4.762352 6.671338 0.000000 9 N 9.696285 11.937957 7.612015 0.000000 10 C 1.326560 1.359449 6.071967 10.713866 0.000000 11 C 2.214369 1.323511 5.791131 11.736255 2.084172 12 C 2.448924 3.604262 3.354015 10.017620 3.476956 13 C 3.233411 4.400722 2.988706 10.029580 4.232411 14 C 4.646894 5.848310 2.474348 10.031110 5.724739 15 C 5.705442 6.878428 3.144150 10.312975 6.725824 16 C 4.907789 6.483518 1.307344 8.873669 6.146842 17 C 6.336723 8.119895 2.311324 7.741295 7.628530 18 C 5.616969 7.606064 1.379020 6.841865 6.941582 19 C 8.773712 11.033813 6.479408 1.149894 9.851545 20 C 6.089103 8.254236 2.457862 5.378439 7.389423 21 C 7.123143 9.273120 3.740366 4.815284 8.391372 22 C 7.868541 10.082960 4.881365 3.495693 9.079464 23 C 7.717185 9.985337 5.088584 2.572895 8.875334 24 C 6.772917 9.046955 4.238829 3.495850 7.932876 25 C 5.898251 8.141530 2.855449 4.816631 7.142993 26 C 3.746764 4.165390 4.446176 11.384737 4.345300 27 C 4.047172 4.345215 5.223311 11.601265 4.423082 28 C 5.045152 4.770338 6.572192 12.929555 5.118424 29 C 5.710521 5.037302 7.236028 13.994409 5.697273 30 C 5.498150 4.871803 6.701942 13.824940 5.630527 31 C 4.579067 4.435070 5.369328 12.584134 4.987658 32 H 2.100534 2.149292 6.766534 10.652174 1.081505 33 H 3.241503 2.153852 6.175542 12.552447 3.146277 34 H 3.388070 5.277432 1.989393 8.201950 4.600143 35 H 5.102602 5.970243 3.324809 10.932003 6.073254 36 H 7.213147 8.985497 3.354975 7.697972 8.488547 37 H 7.539137 9.581900 4.089781 5.619736 8.804488 38 H 8.754792 10.936582 5.843878 3.480491 9.941175 39 H 6.946066 9.193852 4.874472 3.481145 8.018502 40 H 5.335366 7.533361 2.495635 5.631943 6.560796 41 H 3.905827 4.603417 4.982412 10.822519 4.365972 42 H 6.626860 5.716537 8.310697 15.006833 6.468640 43 H 6.291075 5.447451 7.455110 14.719418 6.359522 44 H 3.291895 3.934388 3.914638 10.812490 4.122633 45 H 2.603492 4.221665 2.748115 9.075940 3.816342 46 H 5.617447 7.009575 2.952397 9.577358 6.668108 47 H 6.658924 7.860258 3.444656 10.483818 7.723656 48 H 5.944349 6.797955 4.153684 11.273536 6.804078 11 12 13 14 15 11 C 0.000000 12 C 2.517830 0.000000 13 C 3.404734 1.550511 0.000000 14 C 4.730387 2.538023 1.563266 0.000000 15 C 5.854519 3.902712 2.549245 1.528225 0.000000 16 C 5.417922 2.922666 2.515260 1.500170 2.483866 17 C 7.131496 4.678529 4.788865 3.907561 4.702545 18 C 6.751170 4.322618 4.268462 3.664114 4.341823 19 C 10.756796 8.948995 8.956053 8.912339 9.225894 20 C 7.579858 5.320329 5.293308 4.924242 5.455857 21 C 8.622228 6.414357 6.567969 6.147398 6.738047 22 C 9.566803 7.495547 7.636772 7.344043 7.849068 23 C 9.597356 7.659338 7.658408 7.540875 7.905298 24 C 8.674556 6.772412 6.600719 6.586906 6.850041 25 C 7.625967 5.556747 5.334646 5.223580 5.547766 26 C 3.229548 2.516052 1.519734 2.534649 3.010382 27 C 3.784014 3.588610 2.533304 3.619277 3.665864 28 C 4.359667 4.724127 3.805636 4.768710 4.678490 29 C 4.492416 5.078461 4.348585 5.128874 5.143665 30 C 4.024667 4.383711 3.844126 4.430724 4.699484 31 C 3.365405 3.098309 2.555451 3.132723 3.668266 32 H 3.128319 4.465802 5.139417 6.642154 7.567170 33 H 1.081894 2.839409 3.648128 4.759556 5.880098 34 H 4.597607 2.646590 1.926486 2.488579 3.037865 35 H 4.733586 2.756792 2.164714 1.094139 2.150998 36 H 8.008814 5.617507 5.840326 4.943703 5.713734 37 H 8.844660 6.600689 6.875750 6.320455 7.013343 38 H 10.425987 8.381083 8.611440 8.278966 8.823029 39 H 8.938176 7.209398 6.929296 7.059669 7.196769 40 H 7.027313 5.021823 4.584880 4.590627 4.788815 41 H 4.221257 3.837154 2.731427 3.859640 3.794732 42 H 5.309206 6.125245 5.432036 6.180155 6.112223 43 H 4.576074 5.058593 4.691932 5.109088 5.426980 44 H 2.674461 1.091990 2.190120 2.723366 4.170395 45 H 3.301335 1.092460 2.173199 2.813881 4.206736 46 H 6.129744 4.195549 2.777121 2.165480 1.092588 47 H 6.777092 4.701895 3.505077 2.169956 1.092196 48 H 5.797449 4.235428 2.808126 2.170177 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226718 1.375382 0.000000 19 C 7.733013 6.604932 5.691973 0.000000 20 C 3.590196 2.532402 1.463477 4.228546 0.000000 21 C 4.722953 3.010188 2.498896 3.713520 1.404448 22 C 5.977417 4.391253 3.769079 2.450388 2.425939 23 C 6.326102 5.206875 4.268976 1.423001 2.805545 24 C 5.537047 4.951717 3.760852 2.450118 2.426236 25 C 4.153424 3.776090 2.485063 3.714508 1.403814 26 C 3.855076 6.214094 5.755832 10.337437 6.779981 27 C 4.879357 7.236680 6.582409 10.617052 7.421422 28 C 6.131802 8.524128 7.933744 11.963669 8.802629 29 C 6.573780 8.960082 8.562090 12.989291 9.579104 30 C 5.857694 8.163334 7.951070 12.771030 9.098988 31 C 4.511041 6.795954 6.590326 11.511274 7.759447 32 H 6.992159 8.362621 7.576911 9.874578 7.847201 33 H 5.581012 7.351545 7.142876 11.537557 8.122135 34 H 2.479955 4.236838 3.232014 7.154335 3.844891 35 H 2.115042 4.248063 4.326822 9.799469 5.695668 36 H 3.488314 1.080463 2.219174 6.601153 2.938402 37 H 4.833642 2.704840 2.726211 4.579331 2.163817 38 H 6.867094 5.048015 4.643124 2.673715 3.409274 39 H 6.177824 5.896196 4.631217 2.673663 3.409669 40 H 3.770669 4.056173 2.686997 4.589485 2.152472 41 H 4.910601 7.162629 6.327994 9.881466 6.983334 42 H 7.638772 10.027393 9.640485 14.016063 10.652968 43 H 6.497615 8.707454 8.640150 13.647732 9.860677 44 H 3.169185 4.806707 4.758990 9.722292 5.911863 45 H 2.604524 3.898971 3.488716 8.001836 4.396118 46 H 2.768421 4.830559 4.180594 8.527337 5.056438 47 H 2.707057 4.545482 4.402864 9.389463 5.562330 48 H 3.437372 5.732333 5.397054 10.202797 6.503508 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789338 2.428560 1.403554 0.000000 25 C 2.415298 2.789604 2.413223 1.384702 0.000000 26 C 8.075932 9.124955 9.075950 7.947809 6.724696 27 C 8.776128 9.696336 9.451138 8.209962 7.109122 28 C 10.157726 11.081890 10.818435 9.559131 8.479803 29 C 10.894503 11.917176 11.782277 10.580932 9.422088 30 C 10.347428 11.466255 11.492417 10.386916 9.142997 31 C 8.985603 10.124903 10.206946 9.150440 7.876913 32 H 8.800898 9.346265 9.023290 8.092274 7.464477 33 H 9.155721 10.193798 10.321037 9.419200 8.289399 34 H 5.204304 6.090889 5.910892 4.757542 3.562750 35 H 6.809761 8.078521 8.404520 7.536322 6.159202 36 H 2.898399 4.226761 5.275153 5.303196 4.311974 37 H 1.085369 2.131087 3.391098 3.874610 3.404304 38 H 2.145929 1.084651 2.159881 3.410874 3.874238 39 H 3.874132 3.411151 2.158710 1.084805 2.147341 40 H 3.397391 3.874106 3.396918 2.142071 1.084527 41 H 8.357809 9.164392 8.786112 7.490374 6.489721 42 H 11.973843 12.987544 12.826910 11.606619 10.467979 43 H 11.059277 12.229588 12.341109 11.284720 10.009597 44 H 6.907433 8.080491 8.395342 7.601676 6.343287 45 H 5.411309 6.480554 6.707619 5.921401 4.731001 46 H 6.400935 7.382477 7.269927 6.122422 4.902168 47 H 6.738695 7.887826 8.056633 7.107868 5.809938 48 H 7.804302 8.901373 8.905159 7.795056 6.520400 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408517 1.386513 0.000000 29 C 2.829099 2.432006 1.386585 0.000000 30 C 2.446441 2.789028 2.382198 1.390805 0.000000 31 C 1.395537 2.379833 2.720565 2.394675 1.385376 32 H 5.260155 5.144581 5.774951 6.456244 6.543077 33 H 3.243833 3.976812 4.359887 4.159350 3.448854 34 H 3.190500 3.605639 4.991369 5.875411 5.632422 35 H 2.738808 4.011619 4.963503 5.022567 4.076473 36 H 7.258379 8.306852 9.587592 9.987723 9.141818 37 H 8.387614 9.225094 10.589407 11.211219 10.541555 38 H 10.113591 10.730387 12.116858 12.921010 12.423146 39 H 8.164821 8.243928 9.544715 10.661337 10.608000 40 H 5.882241 6.149757 7.503277 8.499491 8.314494 41 H 2.149367 1.082541 2.147432 3.406395 3.871439 42 H 3.912616 3.407827 2.148997 1.083724 2.163933 43 H 3.413111 3.872407 3.379952 2.163970 1.083937 44 H 2.839426 4.107570 5.067063 5.129637 4.179132 45 H 3.455525 4.439926 5.670515 6.125098 5.454409 46 H 3.357776 3.689675 4.796828 5.523924 5.309835 47 H 4.011619 4.719282 5.647317 5.993410 5.455734 48 H 2.671128 3.163255 3.928969 4.286122 3.933424 31 32 33 34 35 31 C 0.000000 32 H 5.977684 0.000000 33 H 2.918945 4.162212 0.000000 34 H 4.430144 5.233365 5.161174 0.000000 35 H 2.811123 7.070642 4.521250 3.499547 0.000000 36 H 7.777890 9.196408 8.209239 5.277262 5.188143 37 H 9.161206 9.288731 9.283404 5.753008 6.831041 38 H 11.067479 10.188880 11.037009 7.127417 8.952268 39 H 9.444613 8.068561 9.742948 5.016105 8.070478 40 H 7.103972 6.904608 7.695081 2.719289 5.607754 41 H 3.369359 4.930746 4.644244 3.168884 4.497729 42 H 3.388678 7.154952 4.920547 6.929236 6.028323 43 H 2.136624 7.294302 3.793145 6.553444 4.554156 44 H 2.913524 5.169570 2.589008 3.585861 2.493488 45 H 4.139138 4.681014 3.748004 2.455800 3.189324 46 H 4.314512 7.396049 6.331689 2.595327 3.060748 47 H 4.468698 8.581272 6.728487 3.865932 2.512277 48 H 3.139993 7.658764 5.715931 3.690893 2.475872 36 37 38 39 40 36 H 0.000000 37 H 2.232449 0.000000 38 H 4.672581 2.455076 0.000000 39 H 6.326073 4.959383 4.306413 0.000000 40 H 4.797629 4.301254 4.958749 2.472213 0.000000 41 H 8.237935 8.917906 10.221167 7.419501 5.480414 42 H 11.050523 12.293970 13.995966 11.648390 9.527164 43 H 9.632341 11.168424 13.153402 11.560114 9.226938 44 H 5.665851 6.932881 8.903284 8.122969 5.887351 45 H 4.790651 5.592288 7.337629 6.447640 4.352051 46 H 5.855785 6.833529 8.401655 6.356012 4.042289 47 H 5.455052 6.915131 8.806141 7.535648 5.178290 48 H 6.740731 8.084717 9.887593 8.062122 5.690187 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954911 2.522283 0.000000 44 H 4.578405 6.134428 4.645162 0.000000 45 H 4.489474 7.181940 6.122783 1.771856 0.000000 46 H 3.501810 6.486138 6.155163 4.704752 4.368828 47 H 4.869582 6.912252 6.053418 4.828391 4.891518 48 H 3.488193 5.187982 4.656151 4.425190 4.772817 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400099 0.0703182 0.0646943 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4066472436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000491 0.000197 -0.000276 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1277 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2941 2735. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903124 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010921 -0.000004385 -0.000066153 2 9 0.000002331 0.000008568 0.000003840 3 9 -0.000000996 -0.000001731 -0.000003074 4 8 -0.000048967 -0.000053296 0.000063710 5 7 -0.000128074 0.000192611 0.000144059 6 7 0.000032813 -0.000064888 -0.000115743 7 7 0.000006835 -0.000009485 -0.000014631 8 7 0.000001276 0.000033624 0.000028154 9 7 0.030587565 -0.020906328 0.029119393 10 6 0.000005199 -0.000011955 -0.000021587 11 6 -0.000001642 -0.000004399 -0.000009610 12 6 0.000014480 -0.000061081 -0.000084666 13 6 0.000021166 -0.000021621 0.000002014 14 6 -0.000032547 0.000011217 -0.000082053 15 6 -0.000021506 0.000007588 -0.000002871 16 6 -0.000045541 0.000040615 -0.000011765 17 6 0.000051077 -0.000024424 0.000000620 18 6 -0.000075828 0.000024909 -0.000009514 19 6 -0.029751144 0.020340472 -0.028330322 20 6 0.000133525 -0.000082005 0.000115364 21 6 -0.000089249 0.000095361 -0.000228914 22 6 0.000597799 -0.000235540 -0.000199109 23 6 -0.001013558 0.000697079 -0.000984024 24 6 -0.000121998 -0.000090496 0.000661921 25 6 -0.000218751 0.000120097 -0.000069999 26 6 0.000107798 0.000006376 0.000013980 27 6 -0.000025331 -0.000037562 -0.000016875 28 6 -0.000005005 0.000000323 0.000000239 29 6 -0.000000978 -0.000000516 -0.000000737 30 6 -0.000004626 -0.000001124 0.000000311 31 6 0.000015690 0.000021055 0.000006860 32 1 -0.000000525 0.000002502 0.000001004 33 1 -0.000007752 0.000013922 0.000023814 34 1 -0.000005306 0.000003600 0.000016320 35 1 0.000009720 0.000019977 0.000010277 36 1 0.000007965 0.000001731 -0.000000216 37 1 -0.000019845 0.000013215 -0.000017894 38 1 0.000001422 -0.000004603 0.000023983 39 1 0.000023232 -0.000009303 -0.000005386 40 1 -0.000018278 0.000010765 -0.000014966 41 1 0.000001839 0.000005030 0.000002382 42 1 -0.000003217 -0.000000937 -0.000000646 43 1 -0.000001258 0.000001569 0.000001045 44 1 -0.000061836 -0.000094842 0.000038728 45 1 0.000095403 0.000051399 0.000012194 46 1 -0.000004692 -0.000004768 0.000006211 47 1 -0.000005329 0.000004319 -0.000002713 48 1 0.000007567 -0.000002634 -0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.030587565 RMS 0.005480930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122331 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314907 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56950 0.00000 0.00000 0.00000 0.00000 2.56950 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66522 -0.00000 0.00000 -0.00000 -0.00000 2.66522 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56770 R8 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R9 2.73365 0.00000 0.00000 0.00000 0.00000 2.73366 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50107 0.00000 0.00000 0.00000 0.00000 2.50108 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93004 0.00000 0.00000 0.00000 0.00000 2.93004 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83491 0.00000 0.00000 0.00000 0.00000 2.83491 R25 2.06762 0.00000 0.00000 0.00000 0.00000 2.06763 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04999 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85569 -0.00001 0.00000 -0.00001 -0.00001 1.85567 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12187 0.00001 0.00000 0.00001 0.00001 2.12188 A5 2.24187 -0.00001 0.00000 -0.00001 -0.00001 2.24186 A6 1.77567 0.00000 0.00000 0.00000 0.00000 1.77567 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02243 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13682 -0.00000 0.00000 -0.00000 -0.00000 2.13681 A14 2.21370 0.00000 0.00000 0.00000 0.00000 2.21370 A15 1.96416 0.00001 0.00000 0.00001 0.00001 1.96417 A16 1.88130 -0.00001 0.00000 -0.00001 -0.00001 1.88129 A17 1.88173 0.00001 0.00000 0.00001 0.00001 1.88174 A18 1.93307 0.00000 0.00000 0.00000 0.00000 1.93307 A19 1.90938 -0.00001 0.00000 -0.00001 -0.00001 1.90937 A20 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89214 A21 1.91491 0.00000 0.00000 0.00000 0.00000 1.91491 A22 1.92669 -0.00001 0.00000 -0.00001 -0.00001 1.92669 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90577 -0.00001 0.00000 -0.00001 -0.00001 1.90576 A25 1.92099 0.00001 0.00000 0.00001 0.00001 1.92100 A26 1.93017 0.00001 0.00000 0.00001 0.00001 1.93018 A27 1.93890 0.00000 0.00000 0.00001 0.00001 1.93891 A28 1.92623 -0.00001 0.00000 -0.00002 -0.00002 1.92622 A29 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88858 0.00000 0.00000 0.00000 0.00000 1.88859 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14095 0.00002 0.00000 0.00002 0.00002 2.14098 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10152 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24940 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11556 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09175 0.00003 0.00000 0.00004 0.00004 2.09179 A66 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A67 2.13639 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A81 2.07866 0.00000 0.00000 0.00000 0.00000 2.07867 A82 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05371 A83 2.15056 0.00000 0.00000 0.00000 0.00000 2.15056 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D2 3.13826 -0.00001 0.00000 -0.00001 -0.00001 3.13825 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12078 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D5 1.24531 -0.00001 0.00000 -0.00001 -0.00001 1.24530 D6 -0.85577 0.00000 0.00000 0.00000 0.00000 -0.85577 D7 -2.95563 -0.00000 0.00000 -0.00000 -0.00000 -2.95564 D8 0.00802 0.00001 0.00000 0.00001 0.00001 0.00802 D9 3.05715 -0.00005 0.00000 -0.00005 -0.00005 3.05710 D10 -0.00990 -0.00001 0.00000 -0.00001 -0.00001 -0.00991 D11 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D12 -3.05089 0.00005 0.00000 0.00006 0.00006 -3.05083 D13 0.10838 0.00006 0.00000 0.00006 0.00006 0.10844 D14 -1.41592 0.00010 0.00000 0.00010 0.00010 -1.41581 D15 2.73061 0.00010 0.00000 0.00010 0.00010 2.73072 D16 0.69134 0.00010 0.00000 0.00010 0.00010 0.69144 D17 1.61447 0.00003 0.00000 0.00003 0.00003 1.61451 D18 -0.52218 0.00003 0.00000 0.00003 0.00003 -0.52215 D19 -2.56146 0.00003 0.00000 0.00003 0.00003 -2.56142 D20 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D21 3.12828 -0.00001 0.00000 -0.00001 -0.00001 3.12827 D22 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D23 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D24 0.00685 0.00000 0.00000 0.00001 0.00001 0.00685 D25 3.12980 0.00000 0.00000 0.00000 0.00000 3.12980 D26 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D27 3.14029 0.00001 0.00000 0.00001 0.00001 3.14029 D28 0.00838 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D29 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D30 1.13747 0.00011 0.00000 0.00011 0.00011 1.13758 D31 -3.03197 0.00010 0.00000 0.00010 0.00010 -3.03187 D32 -0.91011 0.00010 0.00000 0.00011 0.00011 -0.91001 D33 -3.03851 0.00010 0.00000 0.00011 0.00011 -3.03840 D34 -0.92477 0.00009 0.00000 0.00010 0.00010 -0.92467 D35 1.19709 0.00010 0.00000 0.00010 0.00010 1.19719 D36 -0.95384 0.00009 0.00000 0.00010 0.00010 -0.95374 D37 1.15990 0.00008 0.00000 0.00009 0.00009 1.15999 D38 -3.00143 0.00009 0.00000 0.00010 0.00010 -3.00133 D39 -1.00640 -0.00000 0.00000 -0.00000 -0.00000 -1.00640 D40 1.13248 0.00000 0.00000 0.00000 0.00000 1.13248 D41 -3.09161 -0.00000 0.00000 -0.00000 -0.00000 -3.09162 D42 -3.11296 0.00000 0.00000 0.00000 0.00000 -3.11295 D43 -0.97408 0.00001 0.00000 0.00001 0.00001 -0.97407 D44 1.08502 0.00000 0.00000 0.00000 0.00000 1.08502 D45 1.05394 -0.00000 0.00000 -0.00000 -0.00000 1.05394 D46 -3.09036 0.00000 0.00000 0.00000 0.00000 -3.09036 D47 -1.03127 -0.00000 0.00000 -0.00000 -0.00000 -1.03127 D48 -0.00566 0.00003 0.00000 0.00003 0.00003 -0.00563 D49 -3.11488 0.00003 0.00000 0.00003 0.00003 -3.11485 D50 2.07264 0.00004 0.00000 0.00004 0.00004 2.07268 D51 -1.03658 0.00003 0.00000 0.00004 0.00004 -1.03654 D52 -2.10329 0.00003 0.00000 0.00004 0.00004 -2.10325 D53 1.07068 0.00003 0.00000 0.00003 0.00003 1.07071 D54 1.01885 0.00000 0.00000 0.00000 0.00000 1.01885 D55 3.11527 0.00000 0.00000 0.00000 0.00000 3.11527 D56 -1.07416 0.00000 0.00000 0.00000 0.00000 -1.07416 D57 -1.12165 0.00001 0.00000 0.00001 0.00001 -1.12164 D58 0.97477 0.00001 0.00000 0.00001 0.00001 0.97478 D59 3.06852 0.00001 0.00000 0.00001 0.00001 3.06854 D60 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D61 -1.09642 0.00000 0.00000 0.00000 0.00000 -1.09642 D62 0.99733 0.00000 0.00000 0.00000 0.00000 0.99734 D63 2.27059 0.00003 0.00000 0.00003 0.00003 2.27062 D64 -0.87452 0.00002 0.00000 0.00002 0.00002 -0.87450 D65 -1.86467 0.00003 0.00000 0.00003 0.00003 -1.86464 D66 1.27340 0.00002 0.00000 0.00003 0.00003 1.27343 D67 0.21600 0.00003 0.00000 0.00003 0.00003 0.21604 D68 -2.92911 0.00003 0.00000 0.00003 0.00003 -2.92908 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D71 3.11541 0.00000 0.00000 0.00000 0.00000 3.11541 D72 -0.01728 0.00000 0.00000 0.00000 0.00000 -0.01728 D73 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D74 -0.13416 0.00000 0.00000 0.00000 0.00000 -0.13416 D75 -0.14274 0.00000 0.00000 0.00000 0.00000 -0.14274 D76 2.99808 0.00000 0.00000 0.00000 0.00000 2.99808 D77 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D78 -0.01591 0.00000 0.00000 0.00000 0.00000 -0.01591 D79 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D80 3.12645 0.00000 0.00000 0.00000 0.00000 3.12645 D81 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D82 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D83 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D84 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.12807 -0.00000 0.00000 -0.00000 -0.00000 -3.12807 D88 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D90 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11632 -0.00000 0.00000 -0.00000 -0.00000 -3.11633 D102 0.02275 -0.00001 0.00000 -0.00001 -0.00001 0.02274 D103 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D104 3.13367 -0.00000 0.00000 -0.00000 -0.00000 3.13367 D105 -0.00096 0.00001 0.00000 0.00001 0.00001 -0.00095 D106 3.11626 0.00000 0.00000 0.00000 0.00000 3.11627 D107 -3.11128 0.00001 0.00000 0.00001 0.00001 -3.11127 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00267 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13782 D113 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D118 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D121 3.11547 -0.00000 0.00000 -0.00000 -0.00000 3.11547 D122 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D123 -0.02109 -0.00000 0.00000 -0.00000 -0.00000 -0.02109 D124 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13863 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031546 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.432133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898896 8.115349 6.742167 2 9 0 -1.884416 10.880904 2.938331 3 9 0 2.410006 9.406903 -0.036374 4 8 0 1.159123 8.358074 4.469128 5 7 0 1.095975 11.266983 4.972524 6 7 0 2.331475 11.021611 5.482012 7 7 0 2.355581 12.878789 4.165839 8 7 0 -0.470557 7.313745 6.521758 9 7 0 3.593543 3.988435 12.069673 10 6 0 3.038676 12.018839 4.967066 11 6 0 1.135681 12.366068 4.191300 12 6 0 -0.006903 10.356075 5.188229 13 6 0 0.019751 9.149476 4.214836 14 6 0 -1.282730 8.306334 4.405721 15 6 0 -1.282890 7.080377 3.493305 16 6 0 -1.427131 7.885884 5.838510 17 6 0 -2.153517 7.393167 8.103961 18 6 0 -0.859029 7.029932 7.814141 19 6 0 2.830257 4.510254 11.342413 20 6 0 0.084519 6.386423 8.729337 21 6 0 -0.217154 6.226009 10.091488 22 6 0 0.676151 5.611614 10.950799 23 6 0 1.906320 5.141626 10.462251 24 6 0 2.220923 5.299122 9.103787 25 6 0 1.317736 5.914337 8.253188 26 6 0 0.134186 9.638982 2.780652 27 6 0 1.232782 9.286046 1.995034 28 6 0 1.337644 9.765177 0.698170 29 6 0 0.384722 10.597310 0.130622 30 6 0 -0.712565 10.960624 0.904124 31 6 0 -0.815070 10.481025 2.199789 32 1 0 4.091214 12.130579 5.189172 33 1 0 0.259551 12.751253 3.686798 34 1 0 0.997826 7.911172 5.319961 35 1 0 -2.134157 8.943758 4.149002 36 1 0 -2.704409 7.263571 9.024351 37 1 0 -1.157616 6.594469 10.488746 38 1 0 0.433319 5.495109 12.001492 39 1 0 3.170392 4.936214 8.724789 40 1 0 1.558935 6.030464 7.202212 41 1 0 1.999993 8.640795 2.403609 42 1 0 0.502131 10.951892 -0.886700 43 1 0 -1.486035 11.613997 0.517128 44 1 0 -0.933954 10.922391 5.077303 45 1 0 0.055115 9.993786 6.216999 46 1 0 -0.410523 6.455085 3.697598 47 1 0 -2.182803 6.481853 3.650843 48 1 0 -1.252530 7.381125 2.442874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811095 0.000000 3 F 8.706386 5.428039 0.000000 4 O 4.657589 4.239238 4.792107 0.000000 5 N 5.387339 3.629012 5.502330 2.952819 0.000000 6 N 6.114828 4.925835 5.750307 3.081358 1.358766 7 N 7.545685 4.845193 5.451196 4.686188 2.198924 8 N 2.566706 5.250197 7.462442 2.821306 4.525730 9 N 9.357644 12.684462 13.316040 9.098815 10.468267 10 C 7.324137 5.444952 5.679071 4.145101 2.083124 11 C 6.391663 3.591188 5.315429 4.017680 1.349028 12 C 3.974821 2.977002 5.834282 2.422546 1.446589 13 C 3.996914 2.872831 4.883889 1.410372 2.493228 14 C 2.847358 3.023850 5.880455 2.443223 3.839914 15 C 3.773294 3.887651 5.613272 2.923724 5.037336 16 C 1.742224 4.194078 7.179928 2.964267 4.306718 17 C 1.712198 6.238627 9.547038 5.011651 5.947398 18 C 2.547218 6.297216 8.829901 4.126259 5.463463 19 C 8.184264 11.551707 12.394780 8.052358 9.446513 20 C 3.979799 7.590311 9.558707 4.815763 6.241518 21 C 4.688209 8.695716 10.935888 6.168531 7.303390 22 C 6.063187 9.925803 11.752806 7.056088 8.240098 23 C 6.765513 10.194036 11.343165 6.842614 8.265213 24 C 6.302455 9.274856 10.022582 5.653731 7.344944 25 C 4.990754 7.947847 9.061341 4.507341 6.281938 26 C 5.216766 2.375287 3.628891 2.354181 2.894776 27 C 6.401294 3.626335 2.350974 2.643425 3.578865 28 C 7.563075 4.079809 1.348286 4.028887 4.536951 29 C 7.788119 3.621138 2.355150 4.943329 4.939469 30 C 6.852618 2.348955 3.612344 4.794343 4.462796 31 C 5.529191 1.359723 4.068818 3.681610 3.458017 32 H 8.209477 6.506622 6.127903 4.831916 3.124771 33 H 6.387697 2.941939 5.447122 4.552065 2.134422 34 H 4.153168 4.774808 5.737751 0.974503 3.375176 35 H 2.827648 2.297962 6.195263 3.360238 4.063165 36 H 2.443710 7.127211 10.622987 6.072469 6.847447 37 H 4.402498 8.712665 11.463675 6.686807 7.572302 38 H 6.754985 10.794423 12.810918 8.090728 9.119212 39 H 7.132598 9.714604 9.865253 5.819363 7.646001 40 H 4.942737 7.318751 8.032545 3.612114 5.710251 41 H 6.564929 4.515823 2.590087 2.247968 3.783310 42 H 8.821143 4.509047 2.598082 5.987020 5.897664 43 H 7.279274 2.560929 4.511847 5.763349 5.161177 44 H 3.809495 2.341005 6.295114 3.365496 2.061633 45 H 3.539846 3.911320 6.707802 2.636179 2.062313 46 H 4.268240 4.726174 5.532735 2.584650 5.200897 47 H 3.568947 4.466358 6.576121 3.918962 5.949343 48 H 4.661923 3.590712 4.864629 3.297909 5.197547 6 7 8 9 10 6 N 0.000000 7 N 2.276401 0.000000 8 N 4.762428 6.671366 0.000000 9 N 9.718830 11.959997 7.638976 0.000000 10 C 1.326562 1.359448 6.072041 10.735095 0.000000 11 C 2.214368 1.323513 5.791114 11.759871 2.084171 12 C 2.448929 3.604261 3.353960 10.043123 3.476959 13 C 3.233371 4.400713 2.988678 10.055187 4.232375 14 C 4.646892 5.848264 2.474362 10.057755 5.724714 15 C 5.705428 6.878397 3.144181 10.338945 6.725794 16 C 4.907849 6.483505 1.307365 8.900823 6.146882 17 C 6.336827 8.119903 2.311284 7.768383 7.628618 18 C 5.617085 7.606113 1.379027 6.869181 6.941695 19 C 8.774444 11.034533 6.480251 1.176353 9.852276 20 C 6.089245 8.254336 2.457935 5.405685 7.389576 21 C 7.123242 9.273174 3.740369 4.841628 8.391484 22 C 7.868659 10.083055 4.881455 3.521046 9.079599 23 C 7.717367 9.985506 5.088726 2.600072 8.875547 24 C 6.773209 9.047255 4.239062 3.521145 7.933207 25 C 5.898418 8.141691 2.855554 4.842928 7.143191 26 C 3.746609 4.165295 4.446157 11.409721 4.345133 27 C 4.047014 4.345212 5.223271 11.624810 4.422938 28 C 5.044945 4.770273 6.572159 12.952640 5.118200 29 C 5.710276 5.037103 7.236015 14.018369 5.696964 30 C 5.497904 4.871514 6.701947 13.850034 5.630197 31 C 4.578861 4.434823 5.369336 12.609687 4.987389 32 H 2.100535 2.149291 6.766641 10.671620 1.081505 33 H 3.241500 2.153854 6.175480 12.576767 3.146276 34 H 3.388172 5.277567 1.989317 8.227041 4.600275 35 H 5.102573 5.970134 3.324827 10.958960 6.073183 36 H 7.213263 8.985506 3.354935 7.724293 8.488649 37 H 7.539279 9.581982 4.089793 5.644843 8.804635 38 H 8.754932 10.936694 5.843964 3.501675 9.941332 39 H 6.946326 9.194152 4.874680 3.502226 8.018816 40 H 5.335490 7.533509 2.495729 5.657003 6.560955 41 H 3.905730 4.603530 4.982351 10.845120 4.365931 42 H 6.626601 5.716323 8.310684 15.030441 6.468308 43 H 6.290817 5.447091 7.455128 14.744918 6.359155 44 H 3.291908 3.934374 3.914525 10.838413 4.122637 45 H 2.603544 4.221687 2.748059 9.101566 3.816386 46 H 5.617458 7.009604 2.952419 9.602528 6.668124 47 H 6.658925 7.860212 3.444703 10.509995 7.723632 48 H 5.944290 6.797895 4.153711 11.299116 6.803997 11 12 13 14 15 11 C 0.000000 12 C 2.517824 0.000000 13 C 3.404750 1.550511 0.000000 14 C 4.730342 2.538009 1.563260 0.000000 15 C 5.854504 3.902705 2.549245 1.528225 0.000000 16 C 5.417874 2.922628 2.515243 1.500171 2.483875 17 C 7.131444 4.678491 4.788842 3.907573 4.702551 18 C 6.751163 4.322588 4.268456 3.664158 4.341869 19 C 10.757501 8.949698 8.956768 8.913169 9.226702 20 C 7.579900 5.320333 5.293334 4.924336 5.455953 21 C 8.622222 6.414328 6.567939 6.147451 6.738083 22 C 9.566852 7.495578 7.636788 7.344166 7.849161 23 C 9.597462 7.659387 7.658472 7.541019 7.905443 24 C 8.674792 6.772561 6.600927 6.587164 6.850335 25 C 7.626068 5.556769 5.334715 5.223703 5.547918 26 C 3.229538 2.516059 1.519735 2.534650 3.010388 27 C 3.784118 3.588631 2.533302 3.619261 3.665841 28 C 4.359746 4.724150 3.805636 4.768701 4.678474 29 C 4.492388 5.078479 4.348589 5.128882 5.143673 30 C 4.024526 4.383718 3.844132 4.430747 4.699515 31 C 3.365254 3.098309 2.555458 3.132750 3.668302 32 H 3.128319 4.465806 5.139369 6.642132 7.567132 33 H 1.081894 2.839396 3.648168 4.759495 5.880085 34 H 4.597715 2.646580 1.926481 2.488558 3.037854 35 H 4.733481 2.756781 2.164711 1.094140 2.150996 36 H 8.008755 5.617469 5.840302 4.943710 5.713734 37 H 8.844682 6.600705 6.875769 6.320548 7.013416 38 H 10.426049 8.381130 8.611472 8.279103 8.823134 39 H 8.938417 7.209532 6.929487 7.059911 7.197054 40 H 7.027419 5.021841 4.584947 4.590752 4.788975 41 H 4.221438 3.837177 2.731421 3.859609 3.794688 42 H 5.309177 6.125265 5.432040 6.180163 6.112231 43 H 4.575866 5.058595 4.691940 5.109122 5.427025 44 H 2.674434 1.091989 2.190120 2.723310 4.170357 45 H 3.301333 1.092459 2.173193 2.813903 4.206747 46 H 6.129781 4.195546 2.777123 2.165480 1.092588 47 H 6.777051 4.701881 3.505074 2.169954 1.092196 48 H 5.797431 4.235432 2.808133 2.170182 1.093058 16 17 18 19 20 16 C 0.000000 17 C 2.429543 0.000000 18 C 2.226772 1.375368 0.000000 19 C 7.733898 6.605813 5.692830 0.000000 20 C 3.590314 2.532476 1.463547 4.229332 0.000000 21 C 4.723034 3.010320 2.498921 3.714208 1.404348 22 C 5.977591 4.391519 3.769221 2.450822 2.425953 23 C 6.326280 5.207038 4.269114 1.423719 2.805613 24 C 5.537298 4.951809 3.760983 2.450520 2.426244 25 C 4.153548 3.776084 2.485079 3.715169 1.403712 26 C 3.855069 6.214088 5.755834 10.338105 6.780005 27 C 4.879334 7.236643 6.582380 10.617609 7.421399 28 C 6.131787 8.524106 7.933724 11.964198 8.802610 29 C 6.573783 8.960096 8.562100 12.989887 9.579123 30 C 5.857712 8.163378 7.951108 12.771716 9.099045 31 C 4.511060 6.795996 6.590366 11.511998 7.759512 32 H 6.992224 8.362759 7.577068 9.875310 7.847401 33 H 5.580912 7.351416 7.142808 11.538243 8.122125 34 H 2.479909 4.236738 3.231938 7.154997 3.844845 35 H 2.115046 4.248107 4.326884 9.800334 5.695785 36 H 3.488309 1.080460 2.219150 6.602022 2.938459 37 H 4.833745 2.704984 2.726224 4.579938 2.163724 38 H 6.867272 5.048276 4.643248 2.673880 3.409266 39 H 6.178056 5.896275 4.631324 2.673779 3.409653 40 H 3.770789 4.056157 2.686994 4.590051 2.152376 41 H 4.910561 7.162558 6.327933 9.881950 6.983271 42 H 7.638776 10.027411 9.640496 14.016636 10.652984 43 H 6.497646 8.707524 8.640208 13.648456 9.860758 44 H 3.169074 4.806601 4.758900 9.722982 5.911822 45 H 2.604526 3.898962 3.488690 8.002525 4.396110 46 H 2.768425 4.830534 4.180613 8.528084 5.056499 47 H 2.707071 4.545505 4.402933 9.390326 5.562460 48 H 3.437384 5.732349 5.397100 10.203570 6.503595 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412984 1.404595 0.000000 24 C 2.789067 2.428051 1.403283 0.000000 25 C 2.415031 2.789333 2.413187 1.384830 0.000000 26 C 8.075899 9.124951 9.075992 7.948012 6.724762 27 C 8.776030 9.696237 9.451118 8.210137 7.109158 28 C 10.157634 11.081790 10.818405 9.559300 8.479839 29 C 10.894465 11.917144 11.782287 10.581121 9.422146 30 C 10.347447 11.466303 11.492479 10.387128 9.143078 31 C 8.985632 10.124973 10.207028 9.150659 7.877001 32 H 8.801061 9.346438 9.023557 8.092651 7.464720 33 H 9.155661 10.193808 10.321097 9.419396 8.289458 34 H 5.204173 6.090794 5.910912 4.757742 3.562796 35 H 6.809861 8.078704 8.404688 7.536577 6.159327 36 H 2.898578 4.227097 5.275323 5.303232 4.311934 37 H 1.085378 2.131243 3.391041 3.874347 3.404066 38 H 2.146030 1.084664 2.159618 3.410372 3.873981 39 H 3.873874 3.410649 2.158435 1.084819 2.147432 40 H 3.397153 3.873842 3.396846 2.142213 1.084534 41 H 8.357656 9.164221 8.786049 7.490525 6.489732 42 H 11.973803 12.987503 12.826910 11.606803 10.468033 43 H 11.059333 12.229683 12.341196 11.284941 10.009690 44 H 6.907377 8.080516 8.395359 7.601774 6.343261 45 H 5.411279 6.480585 6.707651 5.921499 4.730981 46 H 6.400914 7.382495 7.270038 6.122715 4.902314 47 H 6.738779 7.887984 8.056824 7.108182 5.810114 48 H 7.804332 8.901447 8.905284 7.795343 6.520543 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408519 1.386513 0.000000 29 C 2.829102 2.432006 1.386584 0.000000 30 C 2.446442 2.789027 2.382198 1.390805 0.000000 31 C 1.395538 2.379832 2.720565 2.394676 1.385377 32 H 5.259951 5.144368 5.774632 6.455844 6.542684 33 H 3.243925 3.977047 4.360141 4.159510 3.448859 34 H 3.190501 3.605638 4.991369 5.875413 5.632425 35 H 2.738814 4.011611 4.963504 5.022585 4.076506 36 H 7.258373 8.306815 9.587571 9.987740 9.141867 37 H 8.387641 9.225060 10.589386 11.211256 10.541649 38 H 10.113607 10.730309 12.116780 12.921005 12.423223 39 H 8.165007 8.244087 9.544865 10.661504 10.608188 40 H 5.882304 6.149788 7.503306 8.499543 8.314571 41 H 2.149366 1.082541 2.147432 3.406394 3.871438 42 H 3.912619 3.407827 2.148997 1.083724 2.163934 43 H 3.413113 3.872406 3.379952 2.163971 1.083937 44 H 2.839483 4.107646 5.067159 5.129740 4.179222 45 H 3.455520 4.439908 5.670504 6.125101 5.454424 46 H 3.357782 3.689650 4.796808 5.523926 5.309859 47 H 4.011625 4.719260 5.647303 5.993423 5.455772 48 H 2.671141 3.163236 3.928956 4.286134 3.933463 31 32 33 34 35 31 C 0.000000 32 H 5.977379 0.000000 33 H 2.918894 4.162212 0.000000 34 H 4.430148 5.233503 5.161266 0.000000 35 H 2.811158 7.070575 4.521116 3.499528 0.000000 36 H 7.777934 9.196568 8.209092 5.277162 5.188183 37 H 9.161303 9.288929 9.283365 5.752910 6.831190 38 H 11.067575 10.189080 11.037027 7.127333 8.952470 39 H 9.444811 8.068915 9.743161 5.016300 8.070717 40 H 7.104057 6.904793 7.695164 2.719333 5.607878 41 H 3.369358 4.930635 4.644522 3.168880 4.497708 42 H 3.388679 7.154512 4.920713 6.929238 6.028342 43 H 2.136625 7.293872 3.793050 6.553449 4.554201 44 H 2.913593 5.169579 2.588957 3.585818 2.493435 45 H 4.139154 4.681069 3.747978 2.455741 3.189370 46 H 4.314543 7.396057 6.331733 2.595322 3.060747 47 H 4.468739 8.581249 6.728429 3.865916 2.512271 48 H 3.140039 7.658660 5.715944 3.690892 2.475876 36 37 38 39 40 36 H 0.000000 37 H 2.232649 0.000000 38 H 4.672918 2.455212 0.000000 39 H 6.326106 4.959134 4.305893 0.000000 40 H 4.797588 4.301053 4.958498 2.472330 0.000000 41 H 8.237862 8.917813 10.221016 7.419640 5.480415 42 H 11.050545 12.294009 13.995953 11.648550 9.527212 43 H 9.632419 11.168558 13.153529 11.560311 9.227027 44 H 5.665745 6.932867 8.903326 8.123061 5.887332 45 H 4.790645 5.592307 7.337676 6.447712 4.352015 46 H 5.855754 6.833540 8.401683 6.356301 4.042448 47 H 5.455066 6.915245 8.806310 7.535955 5.178472 48 H 6.740743 8.084794 9.887685 8.062399 5.690335 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954910 2.522284 0.000000 44 H 4.578467 6.134536 4.645246 0.000000 45 H 4.489441 7.181944 6.122806 1.771855 0.000000 46 H 3.501760 6.486139 6.155200 4.704719 4.368821 47 H 4.869538 6.912265 6.053474 4.828331 4.891534 48 H 3.488153 5.187993 4.656203 4.425186 4.772835 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398568 0.0702674 0.0646420 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5284734886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000532 -0.000265 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2440 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2440 1666. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977752 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009770 -0.000036145 0.000011481 2 9 0.000003064 0.000006391 0.000005326 3 9 -0.000003666 -0.000001022 -0.000000843 4 8 -0.000056538 -0.000059651 0.000074786 5 7 -0.000128605 0.000189937 0.000143539 6 7 0.000034932 -0.000065890 -0.000114728 7 7 0.000002701 -0.000011098 -0.000014542 8 7 0.000012943 0.000026676 0.000003905 9 7 -0.010063801 0.006882480 -0.009586511 10 6 0.000004392 -0.000013990 -0.000020037 11 6 -0.000001359 -0.000001083 -0.000011326 12 6 0.000016897 -0.000057041 -0.000084800 13 6 0.000030834 -0.000014630 0.000002382 14 6 -0.000034613 0.000016625 -0.000086206 15 6 -0.000023456 -0.000001656 0.000001331 16 6 0.000022606 0.000005856 0.000012054 17 6 -0.000016398 0.000004640 -0.000000001 18 6 0.000025710 -0.000011610 0.000002587 19 6 0.009796459 -0.006694480 0.009324000 20 6 -0.000041823 0.000028348 -0.000037215 21 6 0.000030888 -0.000033638 0.000075041 22 6 -0.000193133 0.000078741 0.000065763 23 6 0.000336206 -0.000230283 0.000322871 24 6 0.000042628 0.000030377 -0.000218731 25 6 0.000075167 -0.000034595 0.000023818 26 6 0.000104279 0.000005375 0.000010246 27 6 -0.000024369 -0.000039010 -0.000015082 28 6 -0.000002077 -0.000000627 -0.000000883 29 6 -0.000002444 -0.000000050 0.000000201 30 6 -0.000003436 -0.000001603 0.000000004 31 6 0.000014974 0.000021750 0.000007083 32 1 -0.000000820 0.000002234 0.000001107 33 1 -0.000007910 0.000014033 0.000023635 34 1 0.000006919 0.000011556 0.000001833 35 1 0.000009552 0.000019559 0.000012345 36 1 0.000001036 0.000004596 0.000003655 37 1 0.000008579 -0.000006395 0.000006758 38 1 0.000003560 0.000002142 -0.000007683 39 1 -0.000006286 0.000002305 -0.000000119 40 1 0.000006812 -0.000004836 0.000004242 41 1 0.000001898 0.000005261 0.000001216 42 1 -0.000003317 -0.000000958 -0.000000415 43 1 -0.000001171 0.000001374 0.000001335 44 1 -0.000061820 -0.000094579 0.000038746 45 1 0.000096794 0.000054073 0.000013379 46 1 -0.000005315 -0.000004024 0.000005998 47 1 -0.000004396 0.000003865 -0.000004124 48 1 0.000006695 0.000000698 0.000002574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063801 RMS 0.001804384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510666 RMS 0.000962714 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 Update second derivatives using D2CorX and points 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316124 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56950 0.00000 0.00000 0.00000 0.00000 2.56951 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66522 0.00000 0.00000 0.00000 0.00000 2.66522 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56770 0.00000 0.00000 0.00000 0.00000 2.56770 R8 2.54929 0.00000 0.00000 0.00000 0.00000 2.54930 R9 2.73366 -0.00000 0.00000 -0.00001 -0.00001 2.73365 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50108 -0.00000 0.00000 -0.00000 -0.00000 2.50107 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93004 0.00000 0.00000 0.00001 0.00001 2.93005 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88793 R24 2.83491 -0.00000 0.00000 -0.00000 -0.00000 2.83491 R25 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63718 -0.00000 0.00000 -0.00001 -0.00001 2.63718 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85567 0.00000 0.00000 0.00001 0.00001 1.85568 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12188 0.00000 0.00000 0.00002 0.00002 2.12189 A5 2.24186 -0.00001 0.00000 -0.00003 -0.00003 2.24182 A6 1.77567 -0.00000 0.00000 -0.00000 -0.00000 1.77566 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02243 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13681 -0.00000 0.00000 -0.00001 -0.00001 2.13680 A14 2.21370 0.00000 0.00000 0.00001 0.00001 2.21371 A15 1.96417 0.00000 0.00000 0.00001 0.00001 1.96418 A16 1.88129 -0.00001 0.00000 -0.00003 -0.00003 1.88127 A17 1.88174 0.00001 0.00000 0.00003 0.00003 1.88178 A18 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A19 1.90937 -0.00001 0.00000 -0.00002 -0.00002 1.90935 A20 1.89214 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A21 1.91491 -0.00000 0.00000 -0.00000 -0.00000 1.91491 A22 1.92669 0.00000 0.00000 0.00001 0.00001 1.92670 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86508 A24 1.90576 -0.00000 0.00000 -0.00001 -0.00001 1.90575 A25 1.92100 0.00001 0.00000 0.00003 0.00003 1.92102 A26 1.93018 -0.00001 0.00000 -0.00002 -0.00002 1.93016 A27 1.93891 0.00000 0.00000 0.00001 0.00001 1.93891 A28 1.92622 0.00001 0.00000 0.00002 0.00002 1.92623 A29 1.88125 -0.00000 0.00000 -0.00001 -0.00001 1.88124 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88859 -0.00000 0.00000 -0.00001 -0.00001 1.88858 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98742 A40 2.14098 -0.00001 0.00000 -0.00003 -0.00003 2.14095 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93211 A43 2.10151 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24940 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08854 -0.00000 0.00000 -0.00001 -0.00001 2.08853 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20323 A48 2.11563 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09688 -0.00002 0.00000 -0.00006 -0.00006 2.09682 A50 2.07068 0.00004 0.00000 0.00013 0.00013 2.07081 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08929 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09086 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08069 0.00001 0.00000 0.00002 0.00002 2.08071 A65 2.09179 -0.00001 0.00000 -0.00004 -0.00004 2.09175 A66 2.10473 0.00000 0.00000 0.00001 0.00001 2.10474 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 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-0.00002 -0.00993 D11 -3.13382 -0.00000 0.00000 -0.00001 -0.00001 -3.13384 D12 -3.05083 0.00005 0.00000 0.00017 0.00017 -3.05066 D13 0.10844 0.00006 0.00000 0.00018 0.00018 0.10862 D14 -1.41581 0.00010 0.00000 0.00032 0.00032 -1.41550 D15 2.73072 0.00010 0.00000 0.00032 0.00032 2.73103 D16 0.69144 0.00010 0.00000 0.00032 0.00032 0.69176 D17 1.61451 0.00003 0.00000 0.00010 0.00010 1.61461 D18 -0.52215 0.00003 0.00000 0.00010 0.00010 -0.52205 D19 -2.56142 0.00003 0.00000 0.00011 0.00011 -2.56132 D20 -0.00393 -0.00000 0.00000 -0.00001 -0.00001 -0.00395 D21 3.12827 -0.00001 0.00000 -0.00002 -0.00002 3.12825 D22 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D23 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13369 D24 0.00685 0.00000 0.00000 0.00002 0.00002 0.00687 D25 3.12980 0.00000 0.00000 0.00001 0.00001 3.12980 D26 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00455 D27 3.14029 0.00000 0.00000 0.00002 0.00002 3.14031 D28 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D29 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D30 1.13758 0.00010 0.00000 0.00033 0.00033 1.13791 D31 -3.03187 0.00010 0.00000 0.00033 0.00033 -3.03154 D32 -0.91001 0.00010 0.00000 0.00032 0.00032 -0.90969 D33 -3.03840 0.00010 0.00000 0.00031 0.00031 -3.03810 D34 -0.92467 0.00010 0.00000 0.00031 0.00031 -0.92436 D35 1.19719 0.00009 0.00000 0.00030 0.00030 1.19749 D36 -0.95374 0.00009 0.00000 0.00030 0.00030 -0.95344 D37 1.15999 0.00009 0.00000 0.00030 0.00030 1.16029 D38 -3.00133 0.00009 0.00000 0.00028 0.00028 -3.00105 D39 -1.00640 0.00000 0.00000 0.00001 0.00001 -1.00639 D40 1.13248 0.00001 0.00000 0.00002 0.00002 1.13250 D41 -3.09162 0.00000 0.00000 0.00001 0.00001 -3.09161 D42 -3.11295 0.00000 0.00000 0.00002 0.00002 -3.11294 D43 -0.97407 0.00001 0.00000 0.00002 0.00002 -0.97405 D44 1.08502 0.00000 0.00000 0.00001 0.00001 1.08503 D45 1.05394 0.00000 0.00000 0.00000 0.00000 1.05394 D46 -3.09036 0.00000 0.00000 0.00001 0.00001 -3.09035 D47 -1.03127 0.00000 0.00000 0.00000 0.00000 -1.03127 D48 -0.00563 0.00003 0.00000 0.00010 0.00010 -0.00553 D49 -3.11485 0.00003 0.00000 0.00009 0.00009 -3.11476 D50 2.07268 0.00004 0.00000 0.00011 0.00011 2.07279 D51 -1.03654 0.00003 0.00000 0.00010 0.00010 -1.03644 D52 -2.10325 0.00003 0.00000 0.00010 0.00010 -2.10315 D53 1.07071 0.00003 0.00000 0.00009 0.00009 1.07080 D54 1.01885 0.00001 0.00000 0.00003 0.00003 1.01887 D55 3.11527 0.00001 0.00000 0.00003 0.00003 3.11529 D56 -1.07416 0.00001 0.00000 0.00003 0.00003 -1.07413 D57 -1.12164 0.00000 0.00000 0.00000 0.00000 -1.12164 D58 0.97478 0.00000 0.00000 0.00001 0.00001 0.97478 D59 3.06854 0.00000 0.00000 0.00001 0.00001 3.06854 D60 3.09035 0.00001 0.00000 0.00002 0.00002 3.09037 D61 -1.09642 0.00001 0.00000 0.00002 0.00002 -1.09640 D62 0.99734 0.00001 0.00000 0.00002 0.00002 0.99736 D63 2.27062 0.00003 0.00000 0.00009 0.00009 2.27071 D64 -0.87450 0.00002 0.00000 0.00007 0.00007 -0.87443 D65 -1.86464 0.00003 0.00000 0.00010 0.00010 -1.86454 D66 1.27343 0.00002 0.00000 0.00008 0.00008 1.27351 D67 0.21604 0.00003 0.00000 0.00010 0.00010 0.21614 D68 -2.92908 0.00002 0.00000 0.00008 0.00008 -2.92900 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D71 3.11541 0.00000 0.00000 0.00001 0.00001 3.11542 D72 -0.01728 0.00000 0.00000 0.00000 0.00000 -0.01728 D73 3.00821 0.00000 0.00000 0.00001 0.00001 3.00822 D74 -0.13416 0.00000 0.00000 0.00001 0.00001 -0.13415 D75 -0.14274 0.00001 0.00000 0.00002 0.00002 -0.14272 D76 2.99808 0.00001 0.00000 0.00002 0.00002 2.99810 D77 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D78 -0.01591 0.00000 0.00000 0.00001 0.00001 -0.01590 D79 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00427 D80 3.12645 0.00000 0.00000 0.00000 0.00000 3.12645 D81 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13797 D82 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D83 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D85 0.00280 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-0.00000 0.00000 -0.00000 -0.00000 -0.00541 D104 3.13367 -0.00000 0.00000 -0.00001 -0.00001 3.13366 D105 -0.00095 0.00001 0.00000 0.00003 0.00003 -0.00092 D106 3.11627 0.00000 0.00000 0.00001 0.00001 3.11628 D107 -3.11127 0.00001 0.00000 0.00002 0.00002 -3.11126 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00268 0.00000 0.00000 0.00001 0.00001 0.00268 D112 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13782 D113 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00234 -0.00000 0.00000 -0.00001 -0.00001 -0.00235 D118 3.13411 -0.00000 0.00000 -0.00001 -0.00001 3.13410 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D121 3.11547 -0.00000 0.00000 -0.00001 -0.00001 3.11546 D122 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D123 -0.02109 -0.00000 0.00000 -0.00001 -0.00001 -0.02110 D124 -3.13863 0.00000 0.00000 0.00001 0.00001 -3.13863 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031847 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.701903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898325 8.114758 6.742781 2 9 0 -1.884018 10.880790 2.939201 3 9 0 2.409826 9.406611 -0.036243 4 8 0 1.159612 8.357766 4.469445 5 7 0 1.096189 11.266877 4.972766 6 7 0 2.332022 11.021602 5.481491 7 7 0 2.355089 12.878982 4.165581 8 7 0 -0.469912 7.313367 6.522232 9 7 0 3.576690 4.000338 12.053207 10 6 0 3.038775 12.019013 4.966285 11 6 0 1.135283 12.366076 4.191668 12 6 0 -0.006394 10.355696 5.188796 13 6 0 0.020194 9.149158 4.215317 14 6 0 -1.282259 8.305982 4.406286 15 6 0 -1.282493 7.080067 3.493816 16 6 0 -1.426544 7.885456 5.839065 17 6 0 -2.152879 7.392588 8.104498 18 6 0 -0.858358 7.029477 7.814600 19 6 0 2.830566 4.510363 11.342272 20 6 0 0.085202 6.386037 8.729719 21 6 0 -0.216563 6.225566 10.091946 22 6 0 0.676627 5.611292 10.951244 23 6 0 1.907060 5.141362 10.462551 24 6 0 2.221762 5.298946 9.103841 25 6 0 1.318531 5.914075 8.253435 26 6 0 0.134460 9.638725 2.781142 27 6 0 1.232911 9.285747 1.995342 28 6 0 1.337604 9.764927 0.698482 29 6 0 0.384651 10.597151 0.131117 30 6 0 -0.712488 10.960510 0.904806 31 6 0 -0.814825 10.480859 2.200463 32 1 0 4.091423 12.130882 5.187804 33 1 0 0.258800 12.751195 3.687729 34 1 0 0.998430 7.910832 5.320274 35 1 0 -2.133714 8.943417 4.149678 36 1 0 -2.703734 7.262910 9.024901 37 1 0 -1.157065 6.593936 10.489167 38 1 0 0.433771 5.494741 12.001912 39 1 0 3.171245 4.936153 8.724807 40 1 0 1.559675 6.030291 7.202463 41 1 0 2.000144 8.640430 2.403772 42 1 0 0.501927 10.951769 -0.886207 43 1 0 -1.485970 11.613959 0.517961 44 1 0 -0.933602 10.921821 5.078225 45 1 0 0.056039 9.993338 6.217517 46 1 0 -0.410113 6.454764 3.698013 47 1 0 -2.182395 6.481537 3.651394 48 1 0 -1.252213 7.380868 2.443400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811129 0.000000 3 F 8.706349 5.428035 0.000000 4 O 4.657677 4.239219 4.792111 0.000000 5 N 5.387480 3.628509 5.502400 2.953012 0.000000 6 N 6.115318 4.925247 5.749751 3.081364 1.358766 7 N 7.545737 4.844255 5.451209 4.686459 2.198923 8 N 2.566721 5.250172 7.462450 2.821357 4.525898 9 N 9.330322 12.658003 13.294516 9.074299 10.444526 10 C 7.324500 5.444126 5.678513 4.145218 2.083121 11 C 6.391547 3.590394 5.315837 4.017997 1.349030 12 C 3.974913 2.976890 5.834373 2.422552 1.446585 13 C 3.996975 2.872811 4.883890 1.410374 2.493236 14 C 2.847357 3.023919 5.880386 2.443236 3.839897 15 C 3.773231 3.887791 5.613140 2.923738 5.037340 16 C 1.742246 4.194105 7.179894 2.964310 4.306816 17 C 1.712160 6.238599 9.547053 5.011763 5.947629 18 C 2.547174 6.297150 8.829922 4.126332 5.463683 19 C 8.183347 11.550811 12.394388 8.051730 9.446118 20 C 3.979678 7.590173 9.558757 4.815809 6.241746 21 C 4.688049 8.695589 10.936049 6.168684 7.303707 22 C 6.062902 9.925590 11.753011 7.056211 8.240380 23 C 6.765316 10.193827 11.343271 6.842607 8.265421 24 C 6.302277 9.274545 10.022445 5.653510 7.344991 25 C 4.990687 7.947683 9.061319 4.507268 6.282095 26 C 5.216784 2.375281 3.628887 2.354179 2.894653 27 C 6.401289 3.626332 2.350972 2.643427 3.578914 28 C 7.563048 4.079806 1.348284 4.028889 4.536920 29 C 7.788087 3.621138 2.355149 4.943328 4.939269 30 C 6.852601 2.348958 3.612343 4.794339 4.462452 31 C 5.529200 1.359725 4.068812 3.681603 3.457667 32 H 8.209980 6.505754 6.126996 4.831973 3.124768 33 H 6.387278 2.941153 5.448039 4.552446 2.134418 34 H 4.153289 4.774795 5.737741 0.974495 3.375405 35 H 2.827629 2.298046 6.195178 3.360243 4.063030 36 H 2.443683 7.127183 10.623007 6.072589 6.847698 37 H 4.402306 8.712494 11.463773 6.686938 7.572595 38 H 6.754689 10.794183 12.811116 8.090848 9.119498 39 H 7.132435 9.714300 9.865128 5.819125 7.646027 40 H 4.942679 7.318590 8.032506 3.612005 5.710359 41 H 6.564931 4.515817 2.590085 2.247976 3.783528 42 H 8.821100 4.509049 2.598082 5.987020 5.897458 43 H 7.279254 2.560934 4.511846 5.763343 5.160746 44 H 3.809263 2.341024 6.295407 3.365492 2.061610 45 H 3.540230 3.911361 6.707762 2.636044 2.062333 46 H 4.268183 4.726299 5.532642 2.584678 5.200997 47 H 3.568842 4.466505 6.575957 3.918986 5.949337 48 H 4.661862 3.590884 4.864441 3.297891 5.197475 6 7 8 9 10 6 N 0.000000 7 N 2.276404 0.000000 8 N 4.762875 6.671619 0.000000 9 N 9.697154 11.938898 7.612019 0.000000 10 C 1.326562 1.359449 6.072475 10.715081 0.000000 11 C 2.214371 1.323510 5.791205 11.736688 2.084170 12 C 2.448936 3.604240 3.353903 10.017445 3.476951 13 C 3.233232 4.400659 2.988677 10.029533 4.232240 14 C 4.646900 5.848125 2.474352 10.031119 5.724642 15 C 5.705372 6.878277 3.144205 10.313078 6.725675 16 C 4.908165 6.483564 1.307344 8.873672 6.147122 17 C 6.337526 8.120182 2.311324 7.741294 7.629250 18 C 5.617738 7.606464 1.379020 6.841866 6.942335 19 C 8.774596 11.034707 6.479411 1.149894 9.852735 20 C 6.089963 8.254822 2.457863 5.378440 7.390362 21 C 7.124152 9.273788 3.740368 4.815284 8.392476 22 C 7.869560 10.083738 4.881368 3.495693 9.080658 23 C 7.718081 9.986158 5.088587 2.572895 8.876475 24 C 6.773652 9.047714 4.238833 3.495851 7.933863 25 C 5.898955 8.142171 2.855453 4.816631 7.143869 26 C 3.746133 4.164989 4.446157 11.384707 4.344614 27 C 4.046539 4.345177 5.223278 11.601272 4.422487 28 C 5.044331 4.770052 6.572163 12.929570 5.117522 29 C 5.709546 5.036495 7.236012 13.994402 5.696044 30 C 5.497165 4.870649 6.701938 13.824902 5.629211 31 C 4.578230 4.434077 5.369326 12.584082 4.986574 32 H 2.100535 2.149291 6.767194 10.653847 1.081505 33 H 3.241501 2.153857 6.175387 12.552574 3.146277 34 H 3.388414 5.277913 1.989396 8.201937 4.600594 35 H 5.102487 5.969780 3.324803 10.931995 6.072955 36 H 7.214039 8.985820 3.354975 7.697970 8.489363 37 H 7.540210 9.582524 4.089783 5.619734 8.805609 38 H 8.755880 10.937393 5.843880 3.480490 9.942445 39 H 6.946659 9.194628 4.874475 3.481147 8.019410 40 H 5.335864 7.533917 2.495641 5.631943 6.561480 41 H 3.905442 4.603833 4.982368 10.822549 4.365782 42 H 6.625836 5.715673 8.310681 15.006832 6.467323 43 H 6.290039 5.446021 7.455115 14.719364 6.358064 44 H 3.291941 3.934321 3.914219 10.812033 4.122637 45 H 2.603682 4.221731 2.748039 9.075589 3.816497 46 H 5.617483 7.009676 2.952455 9.577477 6.668149 47 H 6.658934 7.860054 3.444743 10.483982 7.723548 48 H 5.944046 6.797632 4.153724 11.273627 6.803669 11 12 13 14 15 11 C 0.000000 12 C 2.517801 0.000000 13 C 3.404783 1.550517 0.000000 14 C 4.730215 2.538007 1.563265 0.000000 15 C 5.854446 3.902708 2.549254 1.528225 0.000000 16 C 5.417826 2.922629 2.515263 1.500171 2.483867 17 C 7.131468 4.678538 4.788894 3.907561 4.702513 18 C 6.751262 4.322548 4.268458 3.664117 4.341846 19 C 10.757200 8.948828 8.956009 8.912348 9.225991 20 C 7.580069 5.320218 5.293287 4.924247 5.455910 21 C 8.622450 6.414283 6.567969 6.147403 6.738079 22 C 9.567097 7.495444 7.636760 7.344049 7.849120 23 C 9.597714 7.659183 7.658370 7.540883 7.905385 24 C 8.674918 6.772221 6.600659 6.586915 6.850152 25 C 7.626261 5.556567 5.334589 5.223589 5.547868 26 C 3.229501 2.516085 1.519734 2.534638 3.010380 27 C 3.784417 3.588707 2.533305 3.619209 3.665748 28 C 4.359961 4.724220 3.805637 4.768649 4.678383 29 C 4.492284 5.078517 4.348586 5.128851 5.143635 30 C 4.024095 4.383713 3.844126 4.430748 4.699544 31 C 3.364798 3.098284 2.555449 3.132769 3.668359 32 H 3.128317 4.465802 5.139194 6.642069 7.566988 33 H 1.081894 2.839357 3.648281 4.759318 5.880041 34 H 4.598009 2.646568 1.926481 2.488586 3.037883 35 H 4.733149 2.756772 2.164707 1.094142 2.151000 36 H 8.008777 5.617533 5.840361 4.943702 5.713691 37 H 8.844826 6.600667 6.875775 6.320459 7.013344 38 H 10.426279 8.381001 8.611438 8.278971 8.823068 39 H 8.938582 7.209175 6.929216 7.059679 7.196904 40 H 7.027601 5.021609 4.584798 4.590639 4.788947 41 H 4.221966 3.837276 2.731429 3.859545 3.794553 42 H 5.309069 6.125305 5.432037 6.180129 6.112187 43 H 4.575235 5.058565 4.691931 5.109138 5.427089 44 H 2.674349 1.091989 2.190130 2.723174 4.170270 45 H 3.301321 1.092460 2.173184 2.814031 4.206824 46 H 6.129891 4.195557 2.777144 2.165479 1.092588 47 H 6.776923 4.701882 3.505083 2.169955 1.092196 48 H 5.797317 4.235430 2.808124 2.170176 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226718 1.375382 0.000000 19 C 7.733015 6.604932 5.691974 0.000000 20 C 3.590197 2.532401 1.463477 4.228546 0.000000 21 C 4.722953 3.010185 2.498896 3.713520 1.404448 22 C 5.977417 4.391251 3.769080 2.450388 2.425939 23 C 6.326104 5.206874 4.268977 1.423001 2.805546 24 C 5.537051 4.951718 3.760853 2.450118 2.426236 25 C 4.153428 3.776092 2.485064 3.714508 1.403814 26 C 3.855072 6.214110 5.755829 10.337410 6.779969 27 C 4.879316 7.236671 6.582395 10.617057 7.421415 28 C 6.131763 8.524114 7.933730 11.963680 8.802624 29 C 6.573764 8.960082 8.562083 12.989283 9.579097 30 C 5.857708 8.163354 7.951073 12.770996 9.098977 31 C 4.511069 6.795986 6.590331 11.511228 7.759433 32 H 6.992549 8.363602 7.577910 9.876211 7.848453 33 H 5.580685 7.351102 7.142630 11.537648 8.122010 34 H 2.479977 4.236889 3.232044 7.154325 3.844906 35 H 2.115041 4.248062 4.326817 9.799461 5.695661 36 H 3.488314 1.080463 2.219174 6.601151 2.938402 37 H 4.833642 2.704836 2.726212 4.579330 2.163817 38 H 6.867094 5.048012 4.643124 2.673714 3.409275 39 H 6.177828 5.896198 4.631218 2.673665 3.409669 40 H 3.770676 4.056178 2.687000 4.589484 2.152473 41 H 4.910541 7.162610 6.327975 9.881490 6.983330 42 H 7.638754 10.027389 9.640477 14.016061 10.652963 43 H 6.497647 8.707484 8.640157 13.647684 9.860666 44 H 3.168815 4.806293 4.758546 9.721833 5.911406 45 H 2.604697 3.899220 3.488735 8.001508 4.395979 46 H 2.768413 4.830512 4.180610 8.527449 5.056493 47 H 2.707065 4.545439 4.402907 9.389617 5.562419 48 H 3.437374 5.732308 5.397071 10.202882 6.503551 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789338 2.428559 1.403554 0.000000 25 C 2.415297 2.789604 2.413223 1.384702 0.000000 26 C 8.075935 9.124951 9.075926 7.947769 6.724659 27 C 8.776143 9.696352 9.451140 8.209943 7.109096 28 C 10.157740 11.081908 10.818442 9.559120 8.479785 29 C 10.894509 11.917180 11.782270 10.580913 9.422069 30 C 10.347424 11.466241 11.492390 10.386882 9.142970 31 C 8.985596 10.124884 10.206909 9.150394 7.876877 32 H 8.802392 9.347894 9.024843 8.093598 7.465636 33 H 9.155534 10.193696 10.321073 9.419316 8.289446 34 H 5.204343 6.090916 5.910887 4.757506 3.562715 35 H 6.809753 8.078512 8.404513 7.536316 6.159199 36 H 2.898394 4.226757 5.275152 5.303197 4.311975 37 H 1.085369 2.131087 3.391097 3.874610 3.404303 38 H 2.145929 1.084651 2.159881 3.410874 3.874238 39 H 3.874132 3.411151 2.158710 1.084805 2.147340 40 H 3.397391 3.874105 3.396917 2.142070 1.084527 41 H 8.357834 9.164423 8.786130 7.490364 6.489698 42 H 11.973850 12.987550 12.826907 11.606606 10.467964 43 H 11.059266 12.229564 12.341072 11.284680 10.009569 44 H 6.906979 8.080031 8.394882 7.601226 6.342838 45 H 5.411250 6.480403 6.707330 5.921025 4.730670 46 H 6.400966 7.382533 7.270027 6.122553 4.902287 47 H 6.738748 7.887910 8.056772 7.108045 5.810101 48 H 7.804329 8.901417 8.905233 7.795150 6.520484 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408517 1.386513 0.000000 29 C 2.829100 2.432007 1.386585 0.000000 30 C 2.446441 2.789029 2.382198 1.390805 0.000000 31 C 1.395535 2.379830 2.720561 2.394673 1.385376 32 H 5.259318 5.143705 5.773671 6.454655 6.541514 33 H 3.244200 3.977738 4.360873 4.159956 3.448857 34 H 3.190494 3.605628 4.991360 5.875405 5.632419 35 H 2.738787 4.011548 4.963434 5.022532 4.076487 36 H 7.258400 8.306850 9.587583 9.987726 9.141841 37 H 8.387635 9.225123 10.589432 11.211236 10.541565 38 H 10.113595 10.730415 12.116886 12.921020 12.423136 39 H 8.164766 8.243895 9.544694 10.661309 10.607954 40 H 5.882186 6.149706 7.503239 8.499460 8.314462 41 H 2.149367 1.082541 2.147432 3.406396 3.871439 42 H 3.912616 3.407828 2.148997 1.083724 2.163934 43 H 3.413112 3.872408 3.379952 2.163971 1.083937 44 H 2.839662 4.107881 5.067438 5.130017 4.179451 45 H 3.455514 4.439874 5.670479 6.125099 5.454444 46 H 3.357801 3.689592 4.796758 5.523927 5.309915 47 H 4.011607 4.719155 5.647188 5.993359 5.455783 48 H 2.671114 3.163094 3.928820 4.286076 3.933499 31 32 33 34 35 31 C 0.000000 32 H 5.976458 0.000000 33 H 2.918742 4.162213 0.000000 34 H 4.430142 5.233830 5.161529 0.000000 35 H 2.811163 7.070358 4.520696 3.499551 0.000000 36 H 7.777926 9.197534 8.208733 5.277318 5.188143 37 H 9.161218 9.290255 9.283106 5.753071 6.831033 38 H 11.067465 10.190626 11.036865 7.127455 8.952258 39 H 9.444553 8.069773 9.743170 5.016042 8.070474 40 H 7.103929 6.905491 7.695206 2.719203 5.607755 41 H 3.369356 4.930267 4.645343 3.168869 4.497640 42 H 3.388676 7.153209 4.921172 6.929230 6.028285 43 H 2.136625 7.292596 3.792751 6.553443 4.554200 44 H 2.913772 5.169595 2.588804 3.585721 2.493302 45 H 4.139179 4.681210 3.747895 2.455602 3.189563 46 H 4.314614 7.396055 6.331872 2.595354 3.060751 47 H 4.468783 8.581168 6.728251 3.865966 2.512271 48 H 3.140107 7.658252 5.715937 3.690889 2.475881 36 37 38 39 40 36 H 0.000000 37 H 2.232439 0.000000 38 H 4.672575 2.455074 0.000000 39 H 6.326075 4.959382 4.306413 0.000000 40 H 4.797634 4.301255 4.958748 2.472211 0.000000 41 H 8.237924 8.917944 10.221212 7.419477 5.480354 42 H 11.050521 12.293986 13.995979 11.648368 9.527138 43 H 9.632373 11.168427 13.153379 11.560064 9.226911 44 H 5.665444 6.932447 8.902829 8.122534 5.886925 45 H 4.790928 5.592365 7.337526 6.447180 4.351642 46 H 5.855726 6.833525 8.401697 6.356175 4.042451 47 H 5.454990 6.915133 8.806205 7.535860 5.178494 48 H 6.740696 8.084719 9.887627 8.062238 5.690294 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954911 2.522284 0.000000 44 H 4.578680 6.134826 4.645446 0.000000 45 H 4.489383 7.181943 6.122838 1.771851 0.000000 46 H 3.501648 6.486136 6.155283 4.704639 4.368834 47 H 4.869395 6.912191 6.053525 4.828193 4.891658 48 H 3.487964 5.187931 4.656289 4.425174 4.772891 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400221 0.0703157 0.0646935 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4160102327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000492 0.000197 -0.000277 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2917 2741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2811 1546. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903182 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010791 -0.000004091 -0.000066048 2 9 0.000002640 0.000009044 0.000004054 3 9 -0.000000999 -0.000001714 -0.000003072 4 8 -0.000049167 -0.000053625 0.000063717 5 7 -0.000127193 0.000190577 0.000140432 6 7 0.000032675 -0.000064700 -0.000115570 7 7 0.000006812 -0.000009385 -0.000014409 8 7 0.000001228 0.000033407 0.000028060 9 7 0.030586748 -0.020906159 0.029120367 10 6 0.000005111 -0.000011730 -0.000021338 11 6 -0.000002210 -0.000003168 -0.000008098 12 6 0.000014379 -0.000060506 -0.000082730 13 6 0.000021065 -0.000021771 0.000002084 14 6 -0.000032939 0.000011798 -0.000082073 15 6 -0.000021063 0.000007340 -0.000002529 16 6 -0.000045884 0.000040783 -0.000011731 17 6 0.000051119 -0.000024324 0.000000671 18 6 -0.000075857 0.000024842 -0.000009540 19 6 -0.029750344 0.020340264 -0.028331299 20 6 0.000133518 -0.000082020 0.000115371 21 6 -0.000089218 0.000095397 -0.000228904 22 6 0.000597831 -0.000235518 -0.000199090 23 6 -0.001013513 0.000697097 -0.000984054 24 6 -0.000122040 -0.000090562 0.000661897 25 6 -0.000218787 0.000120000 -0.000070032 26 6 0.000108105 0.000006732 0.000014126 27 6 -0.000025157 -0.000037249 -0.000016747 28 6 -0.000005028 0.000000306 0.000000230 29 6 -0.000001027 -0.000000578 -0.000000763 30 6 -0.000004658 -0.000001147 0.000000303 31 6 0.000015417 0.000020601 0.000006652 32 1 -0.000000495 0.000002436 0.000000919 33 1 -0.000007717 0.000013589 0.000023498 34 1 -0.000005361 0.000003537 0.000016274 35 1 0.000009729 0.000019666 0.000009455 36 1 0.000007937 0.000001633 -0.000000243 37 1 -0.000019785 0.000013322 -0.000017871 38 1 0.000001429 -0.000004617 0.000023979 39 1 0.000023246 -0.000009288 -0.000005389 40 1 -0.000018263 0.000010801 -0.000014965 41 1 0.000001809 0.000004988 0.000002360 42 1 -0.000003228 -0.000000929 -0.000000643 43 1 -0.000001278 0.000001557 0.000001045 44 1 -0.000062084 -0.000095308 0.000038856 45 1 0.000095800 0.000051730 0.000012251 46 1 -0.000004641 -0.000004701 0.000006118 47 1 -0.000005286 0.000004268 -0.000002623 48 1 0.000007416 -0.000002623 -0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.030586748 RMS 0.005480928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122324 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314908 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56951 0.00000 0.00000 0.00000 0.00000 2.56951 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66522 -0.00000 0.00000 -0.00000 -0.00000 2.66522 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56770 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R9 2.73365 0.00000 0.00000 0.00000 0.00000 2.73365 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50107 0.00000 0.00000 0.00000 0.00000 2.50107 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93005 0.00000 0.00000 0.00000 0.00000 2.93005 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88793 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83491 0.00000 0.00000 0.00000 0.00000 2.83492 R25 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85568 -0.00001 0.00000 -0.00001 -0.00001 1.85566 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12189 0.00001 0.00000 0.00001 0.00001 2.12190 A5 2.24182 -0.00001 0.00000 -0.00001 -0.00001 2.24181 A6 1.77566 0.00000 0.00000 0.00000 0.00000 1.77566 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77905 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13680 -0.00000 0.00000 -0.00000 -0.00000 2.13680 A14 2.21371 0.00000 0.00000 0.00000 0.00000 2.21371 A15 1.96418 0.00001 0.00000 0.00001 0.00001 1.96419 A16 1.88127 -0.00001 0.00000 -0.00001 -0.00001 1.88126 A17 1.88178 0.00001 0.00000 0.00001 0.00001 1.88179 A18 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A19 1.90935 -0.00001 0.00000 -0.00001 -0.00001 1.90934 A20 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A21 1.91491 0.00000 0.00000 0.00000 0.00000 1.91492 A22 1.92670 -0.00001 0.00000 -0.00001 -0.00001 1.92669 A23 1.86508 -0.00000 0.00000 -0.00000 -0.00000 1.86508 A24 1.90575 -0.00001 0.00000 -0.00001 -0.00001 1.90574 A25 1.92102 0.00001 0.00000 0.00001 0.00001 1.92103 A26 1.93016 0.00001 0.00000 0.00001 0.00001 1.93017 A27 1.93891 0.00000 0.00000 0.00001 0.00001 1.93892 A28 1.92623 -0.00001 0.00000 -0.00002 -0.00002 1.92622 A29 1.88124 0.00000 0.00000 0.00000 0.00000 1.88124 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88858 0.00000 0.00000 0.00000 0.00000 1.88858 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14095 0.00002 0.00000 0.00002 0.00002 2.14097 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10151 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11563 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08069 A65 2.09175 0.00003 0.00000 0.00004 0.00004 2.09179 A66 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13916 0.00000 0.00000 0.00000 0.00000 2.13916 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A81 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A82 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05371 A83 2.15057 0.00000 0.00000 0.00000 0.00000 2.15057 A84 3.14150 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14178 D1 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D2 3.13824 -0.00001 0.00000 -0.00001 -0.00001 3.13823 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12079 -0.00000 0.00000 -0.00000 -0.00000 -3.12079 D5 1.24526 -0.00001 0.00000 -0.00001 -0.00001 1.24525 D6 -0.85580 0.00000 0.00000 0.00000 0.00000 -0.85580 D7 -2.95565 -0.00000 0.00000 -0.00000 -0.00000 -2.95565 D8 0.00804 0.00001 0.00000 0.00001 0.00001 0.00805 D9 3.05694 -0.00005 0.00000 -0.00005 -0.00005 3.05689 D10 -0.00993 -0.00001 0.00000 -0.00001 -0.00001 -0.00994 D11 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D12 -3.05066 0.00005 0.00000 0.00005 0.00005 -3.05061 D13 0.10862 0.00005 0.00000 0.00006 0.00006 0.10868 D14 -1.41550 0.00010 0.00000 0.00010 0.00010 -1.41539 D15 2.73103 0.00010 0.00000 0.00010 0.00010 2.73114 D16 0.69176 0.00010 0.00000 0.00010 0.00010 0.69187 D17 1.61461 0.00003 0.00000 0.00003 0.00003 1.61464 D18 -0.52205 0.00003 0.00000 0.00003 0.00003 -0.52201 D19 -2.56132 0.00003 0.00000 0.00003 0.00003 -2.56128 D20 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D21 3.12825 -0.00001 0.00000 -0.00001 -0.00001 3.12825 D22 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D23 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D24 0.00687 0.00000 0.00000 0.00001 0.00001 0.00687 D25 3.12980 0.00000 0.00000 0.00000 0.00000 3.12981 D26 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D27 3.14031 0.00001 0.00000 0.00001 0.00001 3.14032 D28 0.00838 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D29 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D30 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0.00003 0.00003 -0.00549 D49 -3.11476 0.00003 0.00000 0.00003 0.00003 -3.11473 D50 2.07279 0.00004 0.00000 0.00004 0.00004 2.07283 D51 -1.03644 0.00003 0.00000 0.00004 0.00004 -1.03640 D52 -2.10315 0.00003 0.00000 0.00004 0.00004 -2.10312 D53 1.07080 0.00003 0.00000 0.00003 0.00003 1.07084 D54 1.01887 0.00000 0.00000 0.00000 0.00000 1.01888 D55 3.11529 -0.00000 0.00000 -0.00000 -0.00000 3.11529 D56 -1.07413 0.00000 0.00000 0.00000 0.00000 -1.07413 D57 -1.12164 0.00001 0.00000 0.00001 0.00001 -1.12162 D58 0.97478 0.00001 0.00000 0.00001 0.00001 0.97479 D59 3.06854 0.00001 0.00000 0.00001 0.00001 3.06855 D60 3.09037 0.00000 0.00000 0.00000 0.00000 3.09037 D61 -1.09640 0.00000 0.00000 0.00000 0.00000 -1.09640 D62 0.99736 0.00000 0.00000 0.00000 0.00000 0.99736 D63 2.27071 0.00003 0.00000 0.00003 0.00003 2.27074 D64 -0.87443 0.00002 0.00000 0.00002 0.00002 -0.87441 D65 -1.86454 0.00003 0.00000 0.00003 0.00003 -1.86451 D66 1.27351 0.00002 0.00000 0.00003 0.00003 1.27353 D67 0.21614 0.00003 0.00000 0.00003 0.00003 0.21617 D68 -2.92900 0.00003 0.00000 0.00003 0.00003 -2.92897 D69 -0.00836 -0.00000 0.00000 -0.00000 -0.00000 -0.00836 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.11542 0.00000 0.00000 0.00000 0.00000 3.11542 D72 -0.01728 0.00000 0.00000 0.00000 0.00000 -0.01728 D73 3.00822 0.00000 0.00000 0.00000 0.00000 3.00822 D74 -0.13415 0.00000 0.00000 0.00000 0.00000 -0.13415 D75 -0.14272 0.00000 0.00000 0.00000 0.00000 -0.14272 D76 2.99810 0.00000 0.00000 0.00000 0.00000 2.99810 D77 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D78 -0.01590 0.00000 0.00000 0.00000 0.00000 -0.01590 D79 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D80 3.12645 0.00000 0.00000 0.00000 0.00000 3.12645 D81 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D82 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.12807 -0.00000 0.00000 -0.00000 -0.00000 -3.12807 D88 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D90 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00351 0.00000 0.00000 0.00000 0.00000 0.00352 D92 -3.13637 -0.00000 0.00000 -0.00000 -0.00000 -3.13637 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D95 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D96 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11635 D102 0.02272 -0.00001 0.00000 -0.00001 -0.00001 0.02272 D103 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D104 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D105 -0.00092 0.00001 0.00000 0.00001 0.00001 -0.00091 D106 3.11628 0.00000 0.00000 0.00000 0.00000 3.11628 D107 -3.11126 0.00001 0.00000 0.00001 0.00001 -3.11125 D108 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D109 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13781 D113 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D118 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D121 3.11546 -0.00000 0.00000 -0.00000 -0.00000 3.11545 D122 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D123 -0.02110 -0.00000 0.00000 -0.00000 -0.00000 -0.02110 D124 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031544 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.421093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898906 8.115247 6.742138 2 9 0 -1.883968 10.881297 2.938625 3 9 0 2.409992 9.406567 -0.036383 4 8 0 1.159223 8.357922 4.469187 5 7 0 1.095916 11.267123 4.972429 6 7 0 2.331765 11.021779 5.481082 7 7 0 2.354846 12.879205 4.165236 8 7 0 -0.470533 7.313720 6.521821 9 7 0 3.593382 3.988345 12.069837 10 6 0 3.038534 12.019181 4.965877 11 6 0 1.135021 12.366346 4.191363 12 6 0 -0.006685 10.355954 5.188422 13 6 0 0.019906 9.149419 4.214939 14 6 0 -1.282636 8.306362 4.405778 15 6 0 -1.282892 7.080443 3.493312 16 6 0 -1.427085 7.885866 5.838550 17 6 0 -2.153580 7.393024 8.103939 18 6 0 -0.859065 7.029838 7.814172 19 6 0 2.830117 4.510159 11.342553 20 6 0 0.084454 6.386323 8.729394 21 6 0 -0.217297 6.225829 10.091518 22 6 0 0.675983 5.611435 10.950856 23 6 0 1.906205 5.141527 10.462361 24 6 0 2.220884 5.299100 9.103924 25 6 0 1.317721 5.914314 8.253299 26 6 0 0.134370 9.638975 2.780775 27 6 0 1.232857 9.285859 1.995085 28 6 0 1.337739 9.765019 0.698232 29 6 0 0.384946 10.597357 0.130768 30 6 0 -0.712226 10.960856 0.904346 31 6 0 -0.814752 10.481223 2.199995 32 1 0 4.091197 12.131000 5.187352 33 1 0 0.258527 12.751514 3.687479 34 1 0 0.997898 7.911007 5.320009 35 1 0 -2.134010 8.943869 4.149081 36 1 0 -2.704514 7.263379 9.024296 37 1 0 -1.157801 6.594224 10.488736 38 1 0 0.433091 5.494869 12.001528 39 1 0 3.170392 4.936253 8.724967 40 1 0 1.558981 6.030501 7.202344 41 1 0 1.999971 8.640452 2.403596 42 1 0 0.502368 10.951956 -0.886547 43 1 0 -1.485587 11.614401 0.517420 44 1 0 -0.933877 10.922101 5.077826 45 1 0 0.055703 9.993581 6.217140 46 1 0 -0.410590 6.455059 3.697600 47 1 0 -2.182866 6.481998 3.650806 48 1 0 -1.252479 7.381230 2.442894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811221 0.000000 3 F 8.706335 5.428037 0.000000 4 O 4.657640 4.239228 4.792102 0.000000 5 N 5.387467 3.628351 5.502424 2.953086 0.000000 6 N 6.115399 4.925061 5.749561 3.081383 1.358765 7 N 7.545704 4.843940 5.451226 4.686567 2.198925 8 N 2.566706 5.250209 7.462404 2.821306 4.525901 9 N 9.357644 12.684368 13.316085 9.098803 10.468579 10 C 7.324548 5.443855 5.678330 4.145278 2.083122 11 C 6.391468 3.590127 5.315983 4.018113 1.349030 12 C 3.974890 2.976871 5.834402 2.422555 1.446586 13 C 3.996963 2.872823 4.883890 1.410374 2.493243 14 C 2.847356 3.023975 5.880369 2.443226 3.839885 15 C 3.773221 3.887860 5.613109 2.923733 5.037342 16 C 1.742224 4.194152 7.179870 2.964284 4.306809 17 C 1.712197 6.238686 9.547009 5.011697 5.947624 18 C 2.547218 6.297231 8.829880 4.126283 5.463702 19 C 8.184265 11.551623 12.394818 8.052349 9.446825 20 C 3.979799 7.590288 9.558706 4.815775 6.241799 21 C 4.688206 8.695692 10.935910 6.168568 7.303715 22 C 6.063185 9.925756 11.752840 7.056114 8.240433 23 C 6.765513 10.193968 11.343192 6.842610 8.265522 24 C 6.302458 9.274785 10.022588 5.653698 7.345210 25 C 4.990757 7.947797 9.061331 4.507310 6.282187 26 C 5.216792 2.375283 3.628890 2.354178 2.894613 27 C 6.401275 3.626332 2.350974 2.643421 3.578930 28 C 7.563049 4.079807 1.348286 4.028882 4.536910 29 C 7.788117 3.621139 2.355150 4.943324 4.939205 30 C 6.852655 2.348957 3.612344 4.794339 4.462340 31 C 5.529250 1.359726 4.068814 3.681605 3.457554 32 H 8.210066 6.505469 6.126695 4.832014 3.124769 33 H 6.387120 2.940881 5.448359 4.552579 2.134416 34 H 4.153222 4.774804 5.737739 0.974503 3.375490 35 H 2.827654 2.298119 6.195172 3.360236 4.062984 36 H 2.443709 7.127273 10.622963 6.072521 6.847691 37 H 4.402494 8.712662 11.463706 6.686868 7.572640 38 H 6.754981 10.794377 12.810965 8.090766 9.119566 39 H 7.132601 9.714518 9.865252 5.819303 7.646236 40 H 4.942744 7.318703 8.032510 3.612041 5.710443 41 H 6.564890 4.515818 2.590087 2.247965 3.783599 42 H 8.821135 4.509050 2.598082 5.987015 5.897391 43 H 7.279331 2.560934 4.511847 5.763344 5.160607 44 H 3.809161 2.341051 6.295509 3.365490 2.061603 45 H 3.540266 3.911397 6.707743 2.635997 2.062343 46 H 4.268156 4.726358 5.532605 2.584675 5.201030 47 H 3.568830 4.466584 6.575927 3.918979 5.949330 48 H 4.661866 3.590960 4.864412 3.297893 5.197468 6 7 8 9 10 6 N 0.000000 7 N 2.276404 0.000000 8 N 4.762952 6.671648 0.000000 9 N 9.719700 11.960940 7.638980 0.000000 10 C 1.326563 1.359448 6.072551 10.736313 0.000000 11 C 2.214369 1.323511 5.791188 11.760306 2.084169 12 C 2.448942 3.604238 3.353848 10.042948 3.476954 13 C 3.233193 4.400650 2.988649 10.055140 4.232205 14 C 4.646898 5.848079 2.474366 10.057765 5.724618 15 C 5.705358 6.878246 3.144236 10.339048 6.725646 16 C 4.908226 6.483550 1.307365 8.900826 6.147162 17 C 6.337630 8.120189 2.311283 7.768382 7.629338 18 C 5.617854 7.606514 1.379027 6.869182 6.942449 19 C 8.775329 11.035429 6.480255 1.176353 9.853468 20 C 6.090105 8.254922 2.457937 5.405686 7.390516 21 C 7.124252 9.273843 3.740371 4.841627 8.392589 22 C 7.869679 10.083834 4.881457 3.521045 9.080794 23 C 7.718264 9.986327 5.088729 2.600072 8.876690 24 C 6.773945 9.048016 4.239066 3.521146 7.934196 25 C 5.899124 8.142333 2.855557 4.842928 7.144070 26 C 3.745978 4.164894 4.446138 11.409691 4.344447 27 C 4.046380 4.345176 5.223238 11.624817 4.422344 28 C 5.044124 4.769987 6.572130 12.952656 5.117298 29 C 5.709300 5.036296 7.235998 14.018362 5.695735 30 C 5.496918 4.870360 6.701944 13.849996 5.628880 31 C 4.578023 4.433829 5.369333 12.609635 4.986304 32 H 2.100536 2.149290 6.767302 10.673297 1.081505 33 H 3.241498 2.153859 6.175324 12.576896 3.146276 34 H 3.388517 5.278049 1.989320 8.227029 4.600728 35 H 5.102458 5.969670 3.324821 10.958952 6.072883 36 H 7.214156 8.985828 3.354935 7.724291 8.489465 37 H 7.540352 9.582605 4.089795 5.644841 8.805757 38 H 8.756021 10.937506 5.843966 3.501674 9.942603 39 H 6.946921 9.194931 4.874683 3.502229 8.019726 40 H 5.335990 7.534068 2.495735 5.657003 6.561642 41 H 3.905346 4.603949 4.982307 10.845150 4.365742 42 H 6.625577 5.715459 8.310668 15.030440 6.466991 43 H 6.289779 5.445661 7.455134 14.744863 6.357695 44 H 3.291954 3.934307 3.914105 10.837955 4.122640 45 H 2.603733 4.221753 2.747983 9.101214 3.816542 46 H 5.617495 7.009706 2.952476 9.602647 6.668166 47 H 6.658935 7.860008 3.444789 10.510158 7.723524 48 H 5.943987 6.797572 4.153750 11.299207 6.803589 11 12 13 14 15 11 C 0.000000 12 C 2.517795 0.000000 13 C 3.404799 1.550517 0.000000 14 C 4.730170 2.537994 1.563259 0.000000 15 C 5.854430 3.902702 2.549253 1.528225 0.000000 16 C 5.417777 2.922591 2.515246 1.500173 2.483876 17 C 7.131415 4.678499 4.788871 3.907573 4.702519 18 C 6.751254 4.322518 4.268452 3.664161 4.341892 19 C 10.757906 8.949530 8.956724 8.913178 9.226798 20 C 7.580111 5.320221 5.293313 4.924342 5.456006 21 C 8.622444 6.414253 6.567939 6.147456 6.738115 22 C 9.567146 7.495475 7.636775 7.344172 7.849213 23 C 9.597820 7.659232 7.658434 7.541027 7.905529 24 C 8.675156 6.772370 6.600866 6.587174 6.850446 25 C 7.626363 5.556589 5.334658 5.223712 5.548020 26 C 3.229491 2.516092 1.519735 2.534639 3.010387 27 C 3.784522 3.588728 2.533303 3.619193 3.665726 28 C 4.360041 4.724244 3.805637 4.768641 4.678368 29 C 4.492256 5.078535 4.348590 5.128859 5.143643 30 C 4.023954 4.383720 3.844132 4.430771 4.699576 31 C 3.364646 3.098283 2.555456 3.132797 3.668396 32 H 3.128316 4.465806 5.139146 6.642048 7.566951 33 H 1.081894 2.839344 3.648320 4.759256 5.880027 34 H 4.598117 2.646557 1.926476 2.488565 3.037872 35 H 4.733043 2.756760 2.164704 1.094142 2.150998 36 H 8.008717 5.617494 5.840336 4.943710 5.713691 37 H 8.844847 6.600682 6.875794 6.320552 7.013417 38 H 10.426340 8.381048 8.611470 8.279108 8.823173 39 H 8.938825 7.209309 6.929407 7.059921 7.197188 40 H 7.027708 5.021627 4.584865 4.590763 4.789107 41 H 4.222148 3.837300 2.731422 3.859514 3.794509 42 H 5.309041 6.125324 5.432041 6.180138 6.112195 43 H 4.575026 5.058567 4.691939 5.109171 5.427134 44 H 2.674322 1.091988 2.190131 2.723118 4.170232 45 H 3.301320 1.092460 2.173178 2.814054 4.206835 46 H 6.129928 4.195554 2.777146 2.165479 1.092589 47 H 6.776881 4.701868 3.505080 2.169954 1.092196 48 H 5.797299 4.235435 2.808131 2.170181 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429542 0.000000 18 C 2.226772 1.375368 0.000000 19 C 7.733901 6.605813 5.692831 0.000000 20 C 3.590315 2.532476 1.463547 4.229333 0.000000 21 C 4.723034 3.010317 2.498921 3.714208 1.404348 22 C 5.977592 4.391517 3.769221 2.450822 2.425954 23 C 6.326283 5.207038 4.269115 1.423719 2.805614 24 C 5.537302 4.951810 3.760984 2.450521 2.426244 25 C 4.153552 3.776085 2.485080 3.715170 1.403712 26 C 3.855064 6.214104 5.755831 10.338078 6.779993 27 C 4.879293 7.236635 6.582366 10.617614 7.421392 28 C 6.131748 8.524093 7.933710 11.964210 8.802605 29 C 6.573767 8.960096 8.562093 12.989880 9.579116 30 C 5.857726 8.163398 7.951111 12.771682 9.099035 31 C 4.511087 6.796027 6.590372 11.511952 7.759499 32 H 6.992615 8.363740 7.578069 9.876946 7.848654 33 H 5.580585 7.350972 7.142561 11.538334 8.121998 34 H 2.479932 4.236789 3.231968 7.154987 3.844860 35 H 2.115046 4.248106 4.326880 9.800326 5.695778 36 H 3.488309 1.080460 2.219150 6.602021 2.938459 37 H 4.833745 2.704980 2.726224 4.579937 2.163725 38 H 6.867272 5.048273 4.643248 2.673880 3.409267 39 H 6.178060 5.896276 4.631325 2.673780 3.409653 40 H 3.770796 4.056162 2.686997 4.590050 2.152376 41 H 4.910501 7.162539 6.327914 9.881975 6.983267 42 H 7.638758 10.027407 9.640488 14.016635 10.652979 43 H 6.497677 8.707554 8.640215 13.648408 9.860747 44 H 3.168703 4.806186 4.758455 9.722523 5.911364 45 H 2.604699 3.899210 3.488708 8.002197 4.395970 46 H 2.768417 4.830488 4.180630 8.528196 5.056554 47 H 2.707078 4.545461 4.402975 9.390480 5.562549 48 H 3.437385 5.732325 5.397117 10.203655 6.503638 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404595 0.000000 24 C 2.789067 2.428050 1.403283 0.000000 25 C 2.415030 2.789332 2.413187 1.384830 0.000000 26 C 8.075903 9.124946 9.075969 7.947973 6.724726 27 C 8.776045 9.696254 9.451120 8.210119 7.109133 28 C 10.157648 11.081808 10.818413 9.559291 8.479821 29 C 10.894471 11.917148 11.782281 10.581103 9.422126 30 C 10.347443 11.466290 11.492451 10.387094 9.143051 31 C 8.985626 10.124954 10.206991 9.150613 7.876965 32 H 8.802558 9.348069 9.025113 8.093978 7.465882 33 H 9.155473 10.193706 10.321132 9.419511 8.289505 34 H 5.204212 6.090821 5.910908 4.757707 3.562760 35 H 6.809853 8.078695 8.404681 7.536572 6.159323 36 H 2.898573 4.227093 5.275322 5.303233 4.311936 37 H 1.085378 2.131242 3.391041 3.874347 3.404066 38 H 2.146030 1.084664 2.159618 3.410372 3.873980 39 H 3.873874 3.410649 2.158436 1.084819 2.147432 40 H 3.397153 3.873841 3.396845 2.142212 1.084533 41 H 8.357681 9.164253 8.786067 7.490517 6.489709 42 H 11.973809 12.987509 12.826908 11.606791 10.468018 43 H 11.059323 12.229659 12.341159 11.284902 10.009662 44 H 6.906922 8.080056 8.394898 7.601324 6.342811 45 H 5.411219 6.480433 6.707361 5.921122 4.730650 46 H 6.400945 7.382551 7.270138 6.122846 4.902434 47 H 6.738832 7.888068 8.056963 7.108358 5.810277 48 H 7.804358 8.901491 8.905358 7.795437 6.520627 26 27 28 29 30 26 C 0.000000 27 C 1.395949 0.000000 28 C 2.408519 1.386513 0.000000 29 C 2.829102 2.432007 1.386584 0.000000 30 C 2.446443 2.789028 2.382197 1.390806 0.000000 31 C 1.395536 2.379829 2.720562 2.394674 1.385376 32 H 5.259114 5.143491 5.773352 6.454255 6.541120 33 H 3.244292 3.977974 4.361129 4.160117 3.448862 34 H 3.190495 3.605627 4.991359 5.875407 5.632423 35 H 2.738792 4.011540 4.963434 5.022549 4.076520 36 H 7.258394 8.306813 9.587562 9.987743 9.141890 37 H 8.387662 9.225089 10.589411 11.211273 10.541658 38 H 10.113611 10.730337 12.116809 12.921015 12.423213 39 H 8.164952 8.244055 9.544845 10.661476 10.608143 40 H 5.882250 6.149737 7.503268 8.499513 8.314539 41 H 2.149366 1.082541 2.147433 3.406395 3.871439 42 H 3.912619 3.407828 2.148997 1.083724 2.163935 43 H 3.413114 3.872407 3.379952 2.163971 1.083937 44 H 2.839720 4.107957 5.067535 5.130120 4.179542 45 H 3.455509 4.439856 5.670467 6.125102 5.454459 46 H 3.357807 3.689568 4.796738 5.523930 5.309940 47 H 4.011613 4.719133 5.647174 5.993372 5.455823 48 H 2.671128 3.163075 3.928807 4.286089 3.933539 31 32 33 34 35 31 C 0.000000 32 H 5.976152 0.000000 33 H 2.918691 4.162212 0.000000 34 H 4.430146 5.233970 5.161620 0.000000 35 H 2.811198 7.070291 4.520561 3.499532 0.000000 36 H 7.777969 9.197694 8.208584 5.277218 5.188183 37 H 9.161314 9.290455 9.283065 5.752973 6.831182 38 H 11.067560 10.190828 11.036882 7.127372 8.952460 39 H 9.444751 8.070130 9.743385 5.016237 8.070713 40 H 7.104015 6.905679 7.695288 2.719247 5.607879 41 H 3.369355 4.930157 4.645623 3.168865 4.497619 42 H 3.388678 7.152767 4.921339 6.929231 6.028304 43 H 2.136626 7.292164 3.792656 6.553448 4.554245 44 H 2.913841 5.169604 2.588753 3.585678 2.493249 45 H 4.139196 4.681264 3.747868 2.455543 3.189610 46 H 4.314645 7.396064 6.331916 2.595349 3.060749 47 H 4.468825 8.581146 6.728193 3.865949 2.512265 48 H 3.140153 7.658149 5.715950 3.690887 2.475885 36 37 38 39 40 36 H 0.000000 37 H 2.232639 0.000000 38 H 4.672912 2.455210 0.000000 39 H 6.326108 4.959133 4.305893 0.000000 40 H 4.797593 4.301054 4.958498 2.472328 0.000000 41 H 8.237851 8.917851 10.221062 7.419617 5.480355 42 H 11.050543 12.294025 13.995966 11.648529 9.527187 43 H 9.632451 11.168561 13.153506 11.560261 9.227000 44 H 5.665336 6.932432 8.902870 8.122625 5.886906 45 H 4.790922 5.592383 7.337572 6.447252 4.351606 46 H 5.855695 6.833536 8.401725 6.356463 4.042609 47 H 5.455004 6.915247 8.806373 7.536166 5.178676 48 H 6.740708 8.084795 9.887719 8.062515 5.690443 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954911 2.522285 0.000000 44 H 4.578743 6.134935 4.645531 0.000000 45 H 4.489349 7.181947 6.122862 1.771850 0.000000 46 H 3.501599 6.486137 6.155320 4.704605 4.368827 47 H 4.869351 6.912205 6.053583 4.828133 4.891675 48 H 3.487924 5.187943 4.656342 4.425171 4.772908 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398690 0.0702649 0.0646412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5378343634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000532 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3431 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2204 1152. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977810 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009643 -0.000035853 0.000011585 2 9 0.000003373 0.000006866 0.000005539 3 9 -0.000003668 -0.000001004 -0.000000840 4 8 -0.000056738 -0.000059978 0.000074804 5 7 -0.000127737 0.000187933 0.000139938 6 7 0.000034800 -0.000065707 -0.000114564 7 7 0.000002676 -0.000010997 -0.000014321 8 7 0.000012896 0.000026462 0.000003811 9 7 -0.010063523 0.006882412 -0.009586854 10 6 0.000004307 -0.000013771 -0.000019790 11 6 -0.000001927 0.000000144 -0.000009816 12 6 0.000016788 -0.000056471 -0.000082881 13 6 0.000030734 -0.000014774 0.000002451 14 6 -0.000035000 0.000017199 -0.000086234 15 6 -0.000023017 -0.000001902 0.000001670 16 6 0.000022265 0.000006021 0.000012089 17 6 -0.000016359 0.000004737 0.000000046 18 6 0.000025683 -0.000011674 0.000002565 19 6 0.009796196 -0.006694458 0.009324307 20 6 -0.000041825 0.000028335 -0.000037214 21 6 0.000030905 -0.000033610 0.000075052 22 6 -0.000193134 0.000078714 0.000065750 23 6 0.000336216 -0.000230259 0.000322880 24 6 0.000042632 0.000030361 -0.000218741 25 6 0.000075133 -0.000034684 0.000023798 26 6 0.000104593 0.000005726 0.000010390 27 6 -0.000024203 -0.000038711 -0.000014960 28 6 -0.000002101 -0.000000646 -0.000000892 29 6 -0.000002491 -0.000000112 0.000000175 30 6 -0.000003469 -0.000001627 -0.000000003 31 6 0.000014711 0.000021310 0.000006881 32 1 -0.000000790 0.000002169 0.000001024 33 1 -0.000007874 0.000013696 0.000023317 34 1 0.000006864 0.000011494 0.000001787 35 1 0.000009561 0.000019249 0.000011531 36 1 0.000001008 0.000004498 0.000003628 37 1 0.000008638 -0.000006290 0.000006782 38 1 0.000003568 0.000002131 -0.000007687 39 1 -0.000006274 0.000002318 -0.000000123 40 1 0.000006826 -0.000004800 0.000004245 41 1 0.000001866 0.000005219 0.000001193 42 1 -0.000003328 -0.000000950 -0.000000412 43 1 -0.000001191 0.000001362 0.000001335 44 1 -0.000062074 -0.000095046 0.000038879 45 1 0.000097198 0.000054403 0.000013434 46 1 -0.000005263 -0.000003957 0.000005905 47 1 -0.000004353 0.000003814 -0.000004034 48 1 0.000006545 0.000000709 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063523 RMS 0.001804380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510671 RMS 0.000962715 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 Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316139 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56951 0.00000 0.00000 0.00000 0.00000 2.56951 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66522 0.00000 0.00000 0.00000 0.00000 2.66522 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R9 2.73365 -0.00000 0.00000 -0.00001 -0.00001 2.73364 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50107 -0.00000 0.00000 -0.00000 -0.00000 2.50107 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93005 0.00000 0.00000 0.00001 0.00001 2.93006 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R25 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63718 -0.00000 0.00000 -0.00001 -0.00001 2.63718 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85566 0.00000 0.00000 0.00001 0.00001 1.85567 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A4 2.12190 0.00000 0.00000 0.00002 0.00002 2.12192 A5 2.24181 -0.00001 0.00000 -0.00004 -0.00004 2.24178 A6 1.77566 -0.00000 0.00000 -0.00000 -0.00000 1.77566 A7 1.77905 0.00000 0.00000 0.00000 0.00000 1.77905 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13680 -0.00000 0.00000 -0.00001 -0.00001 2.13679 A14 2.21371 0.00000 0.00000 0.00001 0.00001 2.21372 A15 1.96419 0.00000 0.00000 0.00001 0.00001 1.96420 A16 1.88126 -0.00001 0.00000 -0.00003 -0.00003 1.88123 A17 1.88179 0.00001 0.00000 0.00003 0.00003 1.88182 A18 1.93308 0.00000 0.00000 0.00001 0.00001 1.93309 A19 1.90934 -0.00001 0.00000 -0.00002 -0.00002 1.90933 A20 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A21 1.91492 -0.00000 0.00000 -0.00000 -0.00000 1.91492 A22 1.92669 0.00000 0.00000 0.00001 0.00001 1.92670 A23 1.86508 -0.00000 0.00000 -0.00000 -0.00000 1.86508 A24 1.90574 -0.00000 0.00000 -0.00001 -0.00001 1.90573 A25 1.92103 0.00001 0.00000 0.00003 0.00003 1.92106 A26 1.93017 -0.00001 0.00000 -0.00002 -0.00002 1.93015 A27 1.93892 0.00000 0.00000 0.00001 0.00001 1.93893 A28 1.92622 0.00001 0.00000 0.00002 0.00002 1.92624 A29 1.88124 -0.00000 0.00000 -0.00001 -0.00001 1.88123 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88858 -0.00000 0.00000 -0.00001 -0.00001 1.88857 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89366 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A39 1.98741 0.00000 0.00000 0.00001 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031849 0.000006 NO RMS Displacement 0.003161 0.000004 NO Predicted change in Energy=-8.610173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898334 8.114658 6.742752 2 9 0 -1.883566 10.881184 2.939497 3 9 0 2.409811 9.406274 -0.036254 4 8 0 1.159713 8.357612 4.469503 5 7 0 1.096130 11.267017 4.972670 6 7 0 2.332313 11.021772 5.480559 7 7 0 2.354349 12.879403 4.164979 8 7 0 -0.469888 7.313342 6.522296 9 7 0 3.576529 4.000245 12.053371 10 6 0 3.038631 12.019360 4.965095 11 6 0 1.134619 12.366355 4.191732 12 6 0 -0.006174 10.355573 5.188990 13 6 0 0.020350 9.149100 4.215420 14 6 0 -1.282164 8.306009 4.406343 15 6 0 -1.282495 7.080132 3.493823 16 6 0 -1.426498 7.885437 5.839104 17 6 0 -2.152941 7.392447 8.104476 18 6 0 -0.858394 7.029384 7.814631 19 6 0 2.830424 4.510267 11.342412 20 6 0 0.085137 6.385938 8.729776 21 6 0 -0.216706 6.225387 10.091977 22 6 0 0.676459 5.611114 10.951300 23 6 0 1.906943 5.141262 10.462662 24 6 0 2.221721 5.298922 9.103978 25 6 0 1.318515 5.914051 8.253546 26 6 0 0.134645 9.638717 2.781264 27 6 0 1.232987 9.285560 1.995391 28 6 0 1.337698 9.764768 0.698543 29 6 0 0.384875 10.597197 0.131263 30 6 0 -0.712149 10.960743 0.905028 31 6 0 -0.814505 10.481058 2.200670 32 1 0 4.091404 12.131310 5.185980 33 1 0 0.257771 12.751455 3.688414 34 1 0 0.998503 7.910665 5.320321 35 1 0 -2.133566 8.943527 4.149756 36 1 0 -2.703839 7.262721 9.024847 37 1 0 -1.157249 6.593695 10.489157 38 1 0 0.433544 5.494503 12.001948 39 1 0 3.171243 4.936188 8.724985 40 1 0 1.559720 6.030325 7.202594 41 1 0 2.000121 8.640086 2.403757 42 1 0 0.502164 10.951833 -0.886054 43 1 0 -1.485521 11.614365 0.518255 44 1 0 -0.933523 10.921529 5.078749 45 1 0 0.056630 9.993132 6.217659 46 1 0 -0.410179 6.454736 3.698016 47 1 0 -2.182457 6.481681 3.651358 48 1 0 -1.252161 7.380972 2.443421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811255 0.000000 3 F 8.706297 5.428033 0.000000 4 O 4.657729 4.239208 4.792106 0.000000 5 N 5.387607 3.627844 5.502494 2.953280 0.000000 6 N 6.115890 4.924469 5.749005 3.081391 1.358765 7 N 7.545753 4.842996 5.451244 4.686842 2.198924 8 N 2.566722 5.250184 7.462413 2.821357 4.526069 9 N 9.330322 12.657909 13.294563 9.074287 10.444840 10 C 7.324911 5.443024 5.677774 4.145400 2.083119 11 C 6.391349 3.589327 5.316395 4.018433 1.349032 12 C 3.974981 2.976758 5.834494 2.422561 1.446582 13 C 3.997023 2.872802 4.883891 1.410376 2.493252 14 C 2.847355 3.024045 5.880300 2.443239 3.839867 15 C 3.773158 3.888003 5.612977 2.923746 5.037346 16 C 1.742247 4.194178 7.179836 2.964329 4.306907 17 C 1.712160 6.238658 9.547025 5.011810 5.947854 18 C 2.547175 6.297164 8.829901 4.126357 5.463922 19 C 8.183348 11.550726 12.394428 8.051721 9.446432 20 C 3.979678 7.590149 9.558756 4.815822 6.242026 21 C 4.688046 8.695564 10.936073 6.168721 7.304031 22 C 6.062900 9.925541 11.753046 7.056237 8.240715 23 C 6.765317 10.193757 11.343300 6.842603 8.265732 24 C 6.302279 9.274474 10.022453 5.653477 7.345259 25 C 4.990690 7.947632 9.061310 4.507238 6.282345 26 C 5.216810 2.375277 3.628887 2.354176 2.894490 27 C 6.401270 3.626328 2.350972 2.643423 3.578979 28 C 7.563022 4.079804 1.348285 4.028884 4.536878 29 C 7.788084 3.621140 2.355149 4.943323 4.939004 30 C 6.852637 2.348960 3.612343 4.794335 4.461994 31 C 5.529259 1.359728 4.068809 3.681598 3.457201 32 H 8.210570 6.504596 6.125790 4.832075 3.124766 33 H 6.386695 2.940088 5.449281 4.552962 2.134412 34 H 4.153344 4.774791 5.737728 0.974495 3.375721 35 H 2.827636 2.298204 6.195086 3.360241 4.062848 36 H 2.443682 7.127244 10.622983 6.072641 6.847941 37 H 4.402301 8.712489 11.463804 6.686999 7.572932 38 H 6.754685 10.794135 12.811163 8.090887 9.119852 39 H 7.132439 9.714213 9.865128 5.819065 7.646264 40 H 4.942686 7.318542 8.032472 3.611933 5.710554 41 H 6.564893 4.515813 2.590086 2.247973 3.783818 42 H 8.821091 4.509052 2.598082 5.987015 5.897184 43 H 7.279310 2.560939 4.511846 5.763338 5.160173 44 H 3.808926 2.341070 6.295803 3.365485 2.061579 45 H 3.540650 3.911438 6.707704 2.635862 2.062363 46 H 4.268100 4.726485 5.532512 2.584703 5.201131 47 H 3.568727 4.466734 6.575763 3.919003 5.949323 48 H 4.661806 3.591135 4.864224 3.297874 5.197396 6 7 8 9 10 6 N 0.000000 7 N 2.276407 0.000000 8 N 4.763402 6.671903 0.000000 9 N 9.698029 11.939845 7.612023 0.000000 10 C 1.326563 1.359449 6.072988 10.716305 0.000000 11 C 2.214373 1.323509 5.791278 11.737124 2.084168 12 C 2.448949 3.604217 3.353790 10.017269 3.476945 13 C 3.233055 4.400597 2.988648 10.029486 4.232070 14 C 4.646907 5.847941 2.474356 10.031128 5.724547 15 C 5.705303 6.878127 3.144259 10.313180 6.725529 16 C 4.908544 6.483609 1.307344 8.873675 6.147405 17 C 6.338331 8.120466 2.311323 7.741294 7.629970 18 C 5.618511 7.606865 1.379021 6.841867 6.943091 19 C 8.775485 11.035608 6.479414 1.149894 9.853933 20 C 6.090827 8.255410 2.457865 5.378441 7.391305 21 C 7.125165 9.274457 3.740370 4.815283 8.393584 22 C 7.870583 10.084518 4.881370 3.495692 9.081857 23 C 7.718983 9.986983 5.088590 2.572895 8.877624 24 C 6.774394 9.048480 4.238836 3.495852 7.934859 25 C 5.899666 8.142817 2.855456 4.816632 7.144754 26 C 3.745501 4.164589 4.446138 11.384678 4.343928 27 C 4.045904 4.345144 5.223245 11.601280 4.421894 28 C 5.043509 4.769770 6.572135 12.929586 5.116621 29 C 5.708568 5.035688 7.235995 13.994395 5.694813 30 C 5.496177 4.869492 6.701935 13.824863 5.627892 31 C 4.577391 4.433081 5.369323 12.584030 4.985486 32 H 2.100536 2.149290 6.767860 10.655532 1.081505 33 H 3.241498 2.153862 6.175228 12.552702 3.146277 34 H 3.388762 5.278398 1.989400 8.201924 4.601052 35 H 5.102373 5.969316 3.324797 10.931987 6.072655 36 H 7.214933 8.986139 3.354975 7.697969 8.490180 37 H 7.541284 9.583145 4.089786 5.619733 8.806731 38 H 8.756971 10.938205 5.843882 3.480489 9.943719 39 H 6.947261 9.195414 4.874478 3.481149 8.020329 40 H 5.336370 7.534482 2.495646 5.631942 6.562173 41 H 3.905059 4.604257 4.982325 10.822580 4.365597 42 H 6.624809 5.714810 8.310665 15.006832 6.466005 43 H 6.288997 5.444586 7.455120 14.719309 6.356599 44 H 3.291988 3.934253 3.913796 10.811572 4.122640 45 H 2.603872 4.221796 2.747963 9.075236 3.816653 46 H 5.617520 7.009780 2.952512 9.577595 6.668194 47 H 6.658945 7.859852 3.444828 10.484143 7.723442 48 H 5.943743 6.797310 4.153763 11.273717 6.803262 11 12 13 14 15 11 C 0.000000 12 C 2.517771 0.000000 13 C 3.404832 1.550522 0.000000 14 C 4.730043 2.537992 1.563265 0.000000 15 C 5.854372 3.902705 2.549262 1.528224 0.000000 16 C 5.417728 2.922592 2.515266 1.500173 2.483867 17 C 7.131435 4.678545 4.788922 3.907561 4.702482 18 C 6.751352 4.322477 4.268454 3.664120 4.341868 19 C 10.757606 8.948659 8.955965 8.912357 9.226086 20 C 7.580280 5.320105 5.293267 4.924252 5.455963 21 C 8.622670 6.414206 6.567968 6.147408 6.738110 22 C 9.567390 7.495339 7.636747 7.344054 7.849171 23 C 9.598074 7.659026 7.658331 7.540891 7.905470 24 C 8.675284 6.772029 6.600599 6.586924 6.850262 25 C 7.626557 5.556386 5.334533 5.223597 5.547969 26 C 3.229454 2.516119 1.519734 2.534628 3.010379 27 C 3.784823 3.588805 2.533306 3.619142 3.665632 28 C 4.360259 4.724315 3.805637 4.768588 4.678277 29 C 4.492154 5.078573 4.348587 5.128828 5.143606 30 C 4.023521 4.383716 3.844126 4.430772 4.699606 31 C 3.364188 3.098258 2.555448 3.132816 3.668454 32 H 3.128314 4.465802 5.138973 6.641987 7.566808 33 H 1.081893 2.839303 3.648433 4.759077 5.879983 34 H 4.598414 2.646545 1.926476 2.488593 3.037899 35 H 4.732710 2.756752 2.164700 1.094144 2.151002 36 H 8.008735 5.617556 5.840395 4.943702 5.713648 37 H 8.844989 6.600642 6.875799 6.320463 7.013345 38 H 10.426568 8.380917 8.611436 8.278976 8.823106 39 H 8.938993 7.208951 6.929136 7.059688 7.197036 40 H 7.027893 5.021394 4.584717 4.590650 4.789078 41 H 4.222680 3.837399 2.731430 3.859450 3.794374 42 H 5.308935 6.125365 5.432038 6.180103 6.112152 43 H 4.574392 5.058536 4.691930 5.109188 5.427200 44 H 2.674235 1.091987 2.190141 2.722981 4.170145 45 H 3.301307 1.092460 2.173170 2.814182 4.206912 46 H 6.130040 4.195564 2.777167 2.165478 1.092588 47 H 6.776753 4.701868 3.505089 2.169955 1.092196 48 H 5.797185 4.235433 2.808121 2.170175 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226718 1.375382 0.000000 19 C 7.733018 6.604932 5.691975 0.000000 20 C 3.590198 2.532401 1.463477 4.228547 0.000000 21 C 4.722953 3.010182 2.498896 3.713520 1.404448 22 C 5.977418 4.391248 3.769080 2.450388 2.425940 23 C 6.326107 5.206874 4.268978 1.423001 2.805547 24 C 5.537054 4.951719 3.760855 2.450119 2.426236 25 C 4.153431 3.776093 2.485065 3.714508 1.403814 26 C 3.855067 6.214125 5.755825 10.337382 6.779957 27 C 4.879276 7.236663 6.582382 10.617063 7.421409 28 C 6.131723 8.524101 7.933716 11.963693 8.802619 29 C 6.573748 8.960081 8.562076 12.989276 9.579091 30 C 5.857722 8.163373 7.951074 12.770962 9.098967 31 C 4.511096 6.796017 6.590336 11.511182 7.759420 32 H 6.992942 8.364584 7.578915 9.877855 7.849711 33 H 5.580355 7.350653 7.142379 11.537738 8.121880 34 H 2.480001 4.236941 3.232075 7.154315 3.844921 35 H 2.115040 4.248062 4.326813 9.799454 5.695655 36 H 3.488313 1.080463 2.219174 6.601150 2.938401 37 H 4.833641 2.704832 2.726212 4.579329 2.163818 38 H 6.867094 5.048009 4.643123 2.673714 3.409275 39 H 6.177831 5.896199 4.631219 2.673666 3.409669 40 H 3.770683 4.056183 2.687003 4.589483 2.152473 41 H 4.910481 7.162592 6.327956 9.881516 6.983328 42 H 7.638735 10.027384 9.640469 14.016061 10.652958 43 H 6.497678 8.707513 8.640164 13.647636 9.860654 44 H 3.168441 4.805874 4.758097 9.721371 5.910944 45 H 2.604870 3.899467 3.488752 8.001177 4.395839 46 H 2.768405 4.830466 4.180626 8.527559 5.056548 47 H 2.707072 4.545396 4.402949 9.389769 5.562507 48 H 3.437375 5.732284 5.397088 10.202965 6.503593 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789337 2.428559 1.403554 0.000000 25 C 2.415297 2.789603 2.413223 1.384702 0.000000 26 C 8.075938 9.124946 9.075903 7.947731 6.724623 27 C 8.776158 9.696370 9.451143 8.209926 7.109071 28 C 10.157754 11.081927 10.818451 9.559112 8.479768 29 C 10.894514 11.917184 11.782264 10.580896 9.422050 30 C 10.347419 11.466227 11.492362 10.386848 9.142944 31 C 8.985589 10.124863 10.206871 9.150348 7.876842 32 H 8.803893 9.349530 9.026407 8.094933 7.466806 33 H 9.155343 10.193590 10.321107 9.419431 8.289494 34 H 5.204382 6.090942 5.910883 4.757471 3.562680 35 H 6.809745 8.078504 8.404506 7.536312 6.159195 36 H 2.898389 4.226753 5.275151 5.303198 4.311977 37 H 1.085369 2.131086 3.391097 3.874609 3.404303 38 H 2.145928 1.084651 2.159881 3.410874 3.874237 39 H 3.874131 3.411151 2.158710 1.084805 2.147340 40 H 3.397391 3.874105 3.396917 2.142068 1.084527 41 H 8.357859 9.164456 8.786149 7.490357 6.489676 42 H 11.973856 12.987556 12.826906 11.606594 10.467950 43 H 11.059255 12.229539 12.341034 11.284641 10.009542 44 H 6.906521 8.079568 8.394419 7.600773 6.342386 45 H 5.411187 6.480249 6.707038 5.920647 4.730338 46 H 6.400997 7.382589 7.270125 6.122682 4.902406 47 H 6.738801 7.887994 8.056909 7.108219 5.810262 48 H 7.804355 8.901460 8.905306 7.795243 6.520567 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408517 1.386513 0.000000 29 C 2.829100 2.432008 1.386585 0.000000 30 C 2.446442 2.789029 2.382197 1.390805 0.000000 31 C 1.395533 2.379827 2.720558 2.394670 1.385375 32 H 5.258481 5.142830 5.772391 6.453063 6.539946 33 H 3.244568 3.978668 4.361865 4.160566 3.448860 34 H 3.190489 3.605617 4.991350 5.875399 5.632417 35 H 2.738766 4.011477 4.963364 5.022495 4.076499 36 H 7.258420 8.306847 9.587575 9.987728 9.141863 37 H 8.387655 9.225152 10.589456 11.211251 10.541573 38 H 10.113598 10.730443 12.116915 12.921031 12.423125 39 H 8.164712 8.243865 9.544676 10.661282 10.607909 40 H 5.882133 6.149656 7.503202 8.499430 8.314431 41 H 2.149367 1.082541 2.147433 3.406396 3.871440 42 H 3.912617 3.407829 2.148997 1.083724 2.163934 43 H 3.413112 3.872408 3.379952 2.163971 1.083937 44 H 2.839899 4.108194 5.067814 5.130398 4.179772 45 H 3.455503 4.439822 5.670443 6.125101 5.454479 46 H 3.357827 3.689510 4.796689 5.523932 5.309997 47 H 4.011596 4.719028 5.647059 5.993308 5.455835 48 H 2.671101 3.162933 3.928671 4.286032 3.933577 31 32 33 34 35 31 C 0.000000 32 H 5.975228 0.000000 33 H 2.918538 4.162213 0.000000 34 H 4.430140 5.234303 5.161885 0.000000 35 H 2.811202 7.070075 4.520138 3.499555 0.000000 36 H 7.777960 9.198662 8.208218 5.277374 5.188143 37 H 9.161227 9.291783 9.282801 5.753134 6.831026 38 H 11.067448 10.192378 11.036716 7.127494 8.952248 39 H 9.444493 8.070999 9.743396 5.015979 8.070470 40 H 7.103887 6.906386 7.695331 2.719117 5.607756 41 H 3.369353 4.929794 4.646448 3.168854 4.497550 42 H 3.388674 7.151462 4.921802 6.929224 6.028246 43 H 2.136625 7.290883 3.792355 6.553442 4.554244 44 H 2.914021 5.169619 2.588598 3.585580 2.493115 45 H 4.139221 4.681406 3.747784 2.455404 3.189804 46 H 4.314718 7.396065 6.332055 2.595378 3.060753 47 H 4.468871 8.581067 6.728013 3.865998 2.512265 48 H 3.140224 7.657743 5.715942 3.690883 2.475890 36 37 38 39 40 36 H 0.000000 37 H 2.232430 0.000000 38 H 4.672569 2.455073 0.000000 39 H 6.326077 4.959382 4.306413 0.000000 40 H 4.797639 4.301256 4.958748 2.472208 0.000000 41 H 8.237912 8.917982 10.221259 7.419455 5.480296 42 H 11.050519 12.294001 13.995991 11.648349 9.527114 43 H 9.632404 11.168428 13.153355 11.560013 9.226884 44 H 5.665031 6.932007 8.902369 8.122096 5.886498 45 H 4.791204 5.592439 7.337420 6.446718 4.351232 46 H 5.855667 6.833522 8.401739 6.356335 4.042610 47 H 5.454928 6.915135 8.806267 7.536070 5.178696 48 H 6.740662 8.084720 9.887660 8.062352 5.690400 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954912 2.522286 0.000000 44 H 4.578955 6.135226 4.645732 0.000000 45 H 4.489291 7.181946 6.122894 1.771847 0.000000 46 H 3.501487 6.486135 6.155405 4.704525 4.368839 47 H 4.869208 6.912132 6.053635 4.827995 4.891800 48 H 3.487734 5.187881 4.656430 4.425159 4.772965 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400343 0.0703131 0.0646927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4253678058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000494 0.000198 -0.000277 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 908 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2437 1401. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903240 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010662 -0.000003796 -0.000065943 2 9 0.000002948 0.000009516 0.000004267 3 9 -0.000001000 -0.000001695 -0.000003068 4 8 -0.000049368 -0.000053942 0.000063764 5 7 -0.000126371 0.000188643 0.000136915 6 7 0.000032545 -0.000064529 -0.000115424 7 7 0.000006791 -0.000009289 -0.000014192 8 7 0.000001179 0.000033186 0.000027965 9 7 0.030585910 -0.020906018 0.029121341 10 6 0.000005029 -0.000011518 -0.000021107 11 6 -0.000002770 -0.000001940 -0.000006598 12 6 0.000014250 -0.000059953 -0.000080864 13 6 0.000020969 -0.000021894 0.000002147 14 6 -0.000033317 0.000012342 -0.000082133 15 6 -0.000020630 0.000007102 -0.000002200 16 6 -0.000046215 0.000040948 -0.000011698 17 6 0.000051158 -0.000024232 0.000000718 18 6 -0.000075885 0.000024780 -0.000009564 19 6 -0.029749524 0.020340085 -0.028332275 20 6 0.000133512 -0.000082033 0.000115379 21 6 -0.000089186 0.000095434 -0.000228895 22 6 0.000597862 -0.000235497 -0.000199070 23 6 -0.001013467 0.000697115 -0.000984085 24 6 -0.000122081 -0.000090626 0.000661873 25 6 -0.000218822 0.000119903 -0.000070065 26 6 0.000108439 0.000007063 0.000014266 27 6 -0.000025014 -0.000036989 -0.000016640 28 6 -0.000005053 0.000000286 0.000000221 29 6 -0.000001073 -0.000000638 -0.000000789 30 6 -0.000004692 -0.000001172 0.000000296 31 6 0.000015184 0.000020202 0.000006466 32 1 -0.000000466 0.000002374 0.000000840 33 1 -0.000007686 0.000013240 0.000023162 34 1 -0.000005413 0.000003480 0.000016231 35 1 0.000009734 0.000019364 0.000008663 36 1 0.000007910 0.000001540 -0.000000268 37 1 -0.000019728 0.000013422 -0.000017850 38 1 0.000001437 -0.000004629 0.000023976 39 1 0.000023259 -0.000009274 -0.000005392 40 1 -0.000018250 0.000010835 -0.000014965 41 1 0.000001778 0.000004946 0.000002337 42 1 -0.000003240 -0.000000923 -0.000000641 43 1 -0.000001297 0.000001545 0.000001045 44 1 -0.000062344 -0.000095790 0.000039015 45 1 0.000096225 0.000052056 0.000012304 46 1 -0.000004591 -0.000004635 0.000006028 47 1 -0.000005243 0.000004218 -0.000002535 48 1 0.000007269 -0.000002612 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.030585910 RMS 0.005480925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122316 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314909 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56951 0.00000 0.00000 0.00000 0.00000 2.56951 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66522 -0.00000 0.00000 -0.00000 -0.00000 2.66522 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R9 2.73364 0.00000 0.00000 0.00000 0.00000 2.73365 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50107 0.00000 0.00000 0.00000 0.00000 2.50107 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93006 0.00000 0.00000 0.00000 0.00000 2.93006 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06356 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88793 R24 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R25 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85567 -0.00001 0.00000 -0.00001 -0.00001 1.85565 A3 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12192 0.00001 0.00000 0.00001 0.00001 2.12193 A5 2.24178 -0.00001 0.00000 -0.00001 -0.00001 2.24176 A6 1.77566 0.00000 0.00000 0.00000 0.00000 1.77566 A7 1.77905 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13678 A14 2.21372 0.00000 0.00000 0.00000 0.00000 2.21372 A15 1.96420 0.00001 0.00000 0.00001 0.00001 1.96420 A16 1.88123 -0.00001 0.00000 -0.00001 -0.00001 1.88122 A17 1.88182 0.00001 0.00000 0.00001 0.00001 1.88183 A18 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A19 1.90933 -0.00001 0.00000 -0.00001 -0.00001 1.90932 A20 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89213 A21 1.91492 0.00000 0.00000 0.00000 0.00000 1.91492 A22 1.92670 -0.00001 0.00000 -0.00001 -0.00001 1.92669 A23 1.86508 -0.00000 0.00000 -0.00000 -0.00000 1.86508 A24 1.90573 -0.00001 0.00000 -0.00001 -0.00001 1.90572 A25 1.92106 0.00001 0.00000 0.00001 0.00001 1.92106 A26 1.93015 0.00001 0.00000 0.00001 0.00001 1.93016 A27 1.93893 0.00000 0.00000 0.00001 0.00001 1.93893 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88123 0.00000 0.00000 0.00000 0.00000 1.88123 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88857 0.00000 0.00000 0.00000 0.00000 1.88858 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14094 0.00002 0.00000 0.00002 0.00002 2.14097 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.93211 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99135 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20327 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09682 0.00006 0.00000 0.00006 0.00006 2.09688 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07068 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09218 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09757 A59 2.08929 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09086 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09175 0.00003 0.00000 0.00004 0.00004 2.09178 A66 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A81 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A82 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 A83 2.15057 0.00000 0.00000 0.00000 0.00000 2.15057 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D2 3.13821 -0.00001 0.00000 -0.00001 -0.00001 3.13821 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12080 -0.00000 0.00000 -0.00000 -0.00000 -3.12080 D5 1.24521 -0.00001 0.00000 -0.00001 -0.00001 1.24520 D6 -0.85583 0.00000 0.00000 0.00000 0.00000 -0.85583 D7 -2.95566 -0.00000 0.00000 -0.00000 -0.00000 -2.95566 D8 0.00807 0.00001 0.00000 0.00001 0.00001 0.00808 D9 3.05673 -0.00005 0.00000 -0.00005 -0.00005 3.05668 D10 -0.00997 -0.00001 0.00000 -0.00001 -0.00001 -0.00997 D11 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D12 -3.05044 0.00005 0.00000 0.00005 0.00005 -3.05038 D13 0.10886 0.00005 0.00000 0.00006 0.00006 0.10891 D14 -1.41508 0.00010 0.00000 0.00010 0.00010 -1.41498 D15 2.73146 0.00010 0.00000 0.00010 0.00010 2.73156 D16 0.69219 0.00010 0.00000 0.00010 0.00010 0.69229 D17 1.61474 0.00003 0.00000 0.00003 0.00003 1.61478 D18 -0.52191 0.00003 0.00000 0.00004 0.00004 -0.52187 D19 -2.56118 0.00003 0.00000 0.00004 0.00004 -2.56114 D20 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D21 3.12823 -0.00001 0.00000 -0.00001 -0.00001 3.12822 D22 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D23 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D24 0.00689 0.00000 0.00000 0.00001 0.00001 0.00689 D25 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D26 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D27 3.14033 0.00001 0.00000 0.00001 0.00001 3.14034 D28 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D29 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D30 1.13836 0.00011 0.00000 0.00011 0.00011 1.13848 D31 -3.03110 0.00010 0.00000 0.00010 0.00010 -3.03099 D32 -0.90926 0.00010 0.00000 0.00011 0.00011 -0.90915 D33 -3.03768 0.00010 0.00000 0.00011 0.00011 -3.03757 D34 -0.92395 0.00009 0.00000 0.00010 0.00010 -0.92386 D35 1.19789 0.00010 0.00000 0.00010 0.00010 1.19799 D36 -0.95305 0.00010 0.00000 0.00010 0.00010 -0.95295 D37 1.16068 0.00009 0.00000 0.00009 0.00009 1.16077 D38 -3.00067 0.00009 0.00000 0.00010 0.00010 -3.00057 D39 -1.00638 -0.00000 0.00000 -0.00000 -0.00000 -1.00638 D40 1.13252 0.00000 0.00000 0.00000 0.00000 1.13252 D41 -3.09159 0.00000 0.00000 0.00000 0.00000 -3.09159 D42 -3.11292 0.00000 0.00000 0.00000 0.00000 -3.11291 D43 -0.97402 0.00001 0.00000 0.00001 0.00001 -0.97401 D44 1.08505 0.00000 0.00000 0.00000 0.00000 1.08506 D45 1.05394 -0.00000 0.00000 -0.00000 -0.00000 1.05394 D46 -3.09034 0.00000 0.00000 0.00000 0.00000 -3.09034 D47 -1.03127 -0.00000 0.00000 -0.00000 -0.00000 -1.03128 D48 -0.00539 0.00003 0.00000 0.00003 0.00003 -0.00536 D49 -3.11464 0.00003 0.00000 0.00003 0.00003 -3.11461 D50 2.07295 0.00004 0.00000 0.00004 0.00004 2.07299 D51 -1.03630 0.00003 0.00000 0.00004 0.00004 -1.03626 D52 -2.10301 0.00003 0.00000 0.00004 0.00004 -2.10298 D53 1.07093 0.00003 0.00000 0.00003 0.00003 1.07096 D54 1.01890 0.00000 0.00000 0.00000 0.00000 1.01890 D55 3.11532 -0.00000 0.00000 -0.00000 -0.00000 3.11532 D56 -1.07411 0.00000 0.00000 0.00000 0.00000 -1.07410 D57 -1.12162 0.00001 0.00000 0.00001 0.00001 -1.12161 D58 0.97480 0.00001 0.00000 0.00001 0.00001 0.97481 D59 3.06856 0.00001 0.00000 0.00001 0.00001 3.06857 D60 3.09039 0.00000 0.00000 0.00000 0.00000 3.09039 D61 -1.09638 0.00000 0.00000 0.00000 0.00000 -1.09638 D62 0.99738 0.00000 0.00000 0.00000 0.00000 0.99738 D63 2.27082 0.00003 0.00000 0.00003 0.00003 2.27085 D64 -0.87434 0.00002 0.00000 0.00002 0.00002 -0.87432 D65 -1.86441 0.00003 0.00000 0.00003 0.00003 -1.86437 D66 1.27361 0.00002 0.00000 0.00003 0.00003 1.27364 D67 0.21627 0.00003 0.00000 0.00003 0.00003 0.21630 D68 -2.92890 0.00003 0.00000 0.00003 0.00003 -2.92887 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D71 3.11543 0.00000 0.00000 0.00000 0.00000 3.11543 D72 -0.01727 0.00000 0.00000 0.00000 0.00000 -0.01727 D73 3.00823 0.00000 0.00000 0.00000 0.00000 3.00823 D74 -0.13413 0.00000 0.00000 0.00000 0.00000 -0.13413 D75 -0.14270 0.00000 0.00000 0.00000 0.00000 -0.14270 D76 2.99812 0.00000 0.00000 0.00000 0.00000 2.99812 D77 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D78 -0.01590 0.00000 0.00000 0.00000 0.00000 -0.01590 D79 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D80 3.12646 0.00000 0.00000 0.00000 0.00000 3.12646 D81 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D82 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.12807 -0.00000 0.00000 -0.00000 -0.00000 -3.12807 D88 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D90 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D95 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D96 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11636 -0.00000 0.00000 -0.00001 -0.00001 -3.11636 D102 0.02270 -0.00001 0.00000 -0.00001 -0.00001 0.02269 D103 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D104 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13364 D105 -0.00089 0.00001 0.00000 0.00001 0.00001 -0.00088 D106 3.11629 0.00000 0.00000 0.00000 0.00000 3.11630 D107 -3.11123 0.00001 0.00000 0.00001 0.00001 -3.11122 D108 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D109 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D112 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D113 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D118 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D121 3.11544 -0.00000 0.00000 -0.00000 -0.00000 3.11543 D122 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D123 -0.02111 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D124 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031541 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.403340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898915 8.115147 6.742110 2 9 0 -1.883515 10.881692 2.938922 3 9 0 2.409977 9.406230 -0.036395 4 8 0 1.159325 8.357766 4.469245 5 7 0 1.095858 11.267264 4.972332 6 7 0 2.332056 11.021949 5.480149 7 7 0 2.354104 12.879628 4.164634 8 7 0 -0.470509 7.313695 6.521885 9 7 0 3.593220 3.988252 12.070002 10 6 0 3.038390 12.019529 4.964686 11 6 0 1.134355 12.366624 4.191428 12 6 0 -0.006464 10.355831 5.188616 13 6 0 0.020063 9.149361 4.215042 14 6 0 -1.282540 8.306388 4.405834 15 6 0 -1.282894 7.080507 3.493319 16 6 0 -1.427039 7.885847 5.838589 17 6 0 -2.153641 7.392883 8.103917 18 6 0 -0.859101 7.029746 7.814203 19 6 0 2.829975 4.510062 11.342693 20 6 0 0.084389 6.386224 8.729451 21 6 0 -0.217439 6.225651 10.091549 22 6 0 0.675815 5.611257 10.950913 23 6 0 1.906088 5.141427 10.462473 24 6 0 2.220843 5.299075 9.104062 25 6 0 1.317705 5.914290 8.253410 26 6 0 0.134556 9.638966 2.780897 27 6 0 1.232933 9.285672 1.995134 28 6 0 1.337833 9.764861 0.698294 29 6 0 0.385170 10.597403 0.130913 30 6 0 -0.711886 10.961089 0.904568 31 6 0 -0.814432 10.481422 2.200203 32 1 0 4.091177 12.131431 5.185527 33 1 0 0.257497 12.751774 3.688166 34 1 0 0.997971 7.910840 5.320055 35 1 0 -2.133862 8.943979 4.149158 36 1 0 -2.704619 7.263191 9.024242 37 1 0 -1.157984 6.593984 10.488727 38 1 0 0.432864 5.494632 12.001565 39 1 0 3.170389 4.936286 8.725145 40 1 0 1.559026 6.030534 7.202475 41 1 0 1.999948 8.640108 2.403581 42 1 0 0.502605 10.952019 -0.886394 43 1 0 -1.485138 11.614806 0.517715 44 1 0 -0.933798 10.921808 5.078351 45 1 0 0.056296 9.993374 6.217282 46 1 0 -0.410656 6.455031 3.697603 47 1 0 -2.182928 6.482141 3.650770 48 1 0 -1.252427 7.381334 2.442915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811346 0.000000 3 F 8.706283 5.428036 0.000000 4 O 4.657692 4.239217 4.792098 0.000000 5 N 5.387594 3.627684 5.502518 2.953354 0.000000 6 N 6.115971 4.924281 5.748815 3.081411 1.358765 7 N 7.545719 4.842679 5.451262 4.686951 2.198926 8 N 2.566707 5.250220 7.462368 2.821307 4.526072 9 N 9.357645 12.684272 13.316133 9.098792 10.468894 10 C 7.324959 5.442751 5.677591 4.145461 2.083121 11 C 6.391268 3.589058 5.316543 4.018550 1.349032 12 C 3.974957 2.976739 5.834524 2.422565 1.446583 13 C 3.997011 2.872815 4.883891 1.410375 2.493258 14 C 2.847354 3.024101 5.880283 2.443229 3.839854 15 C 3.773148 3.888073 5.612946 2.923740 5.037348 16 C 1.742225 4.194225 7.179812 2.964303 4.306900 17 C 1.712197 6.238744 9.546981 5.011745 5.947848 18 C 2.547219 6.297244 8.829860 4.126309 5.463941 19 C 8.184265 11.551538 12.394858 8.052341 9.447139 20 C 3.979799 7.590264 9.558705 4.815789 6.242080 21 C 4.688204 8.695666 10.935934 6.168606 7.304039 22 C 6.063183 9.925707 11.752875 7.056140 8.240769 23 C 6.765514 10.193898 11.343222 6.842607 8.265833 24 C 6.302460 9.274714 10.022597 5.653666 7.345479 25 C 4.990761 7.947747 9.061323 4.507279 6.282437 26 C 5.216817 2.375279 3.628890 2.354175 2.894450 27 C 6.401256 3.626329 2.350974 2.643417 3.578995 28 C 7.563022 4.079805 1.348286 4.028877 4.536868 29 C 7.788115 3.621141 2.355150 4.943320 4.938940 30 C 6.852691 2.348960 3.612344 4.794334 4.461882 31 C 5.529308 1.359728 4.068810 3.681600 3.457088 32 H 8.210657 6.504309 6.125489 4.832118 3.124768 33 H 6.386534 2.939814 5.449604 4.553095 2.134409 34 H 4.153277 4.774800 5.737727 0.974503 3.375807 35 H 2.827661 2.298277 6.195079 3.360235 4.062801 36 H 2.443708 7.127333 10.622940 6.072574 6.847933 37 H 4.402490 8.712657 11.463737 6.686929 7.572976 38 H 6.754977 10.794328 12.811013 8.090805 9.119920 39 H 7.132604 9.714432 9.865253 5.819243 7.646474 40 H 4.942751 7.318655 8.032477 3.611969 5.710639 41 H 6.564852 4.515814 2.590087 2.247962 3.783888 42 H 8.821125 4.509052 2.598082 5.987011 5.897118 43 H 7.279387 2.560938 4.511847 5.763339 5.160033 44 H 3.808822 2.341096 6.295906 3.365483 2.061572 45 H 3.540685 3.911473 6.707685 2.635815 2.062374 46 H 4.268072 4.726546 5.532475 2.584700 5.201163 47 H 3.568715 4.466813 6.575732 3.918995 5.949316 48 H 4.661811 3.591212 4.864195 3.297876 5.197389 6 7 8 9 10 6 N 0.000000 7 N 2.276408 0.000000 8 N 4.763479 6.671932 0.000000 9 N 9.720576 11.961890 7.638983 0.000000 10 C 1.326565 1.359448 6.073064 10.737540 0.000000 11 C 2.214371 1.323510 5.791262 11.760743 2.084167 12 C 2.448955 3.604216 3.353734 10.042771 3.476948 13 C 3.233017 4.400589 2.988620 10.055092 4.232036 14 C 4.646905 5.847895 2.474370 10.057774 5.724523 15 C 5.705289 6.878097 3.144289 10.339149 6.725500 16 C 4.908606 6.483596 1.307365 8.900829 6.147445 17 C 6.338435 8.120473 2.311283 7.768381 7.630059 18 C 5.618628 7.606915 1.379027 6.869182 6.943206 19 C 8.776220 11.036331 6.480258 1.176353 9.854669 20 C 6.090971 8.255510 2.457938 5.405687 7.391461 21 C 7.125266 9.274511 3.740372 4.841627 8.393698 22 C 7.870704 10.084614 4.881459 3.521044 9.081994 23 C 7.719168 9.987154 5.088732 2.600072 8.877841 24 C 6.774689 9.048783 4.239069 3.521147 7.935195 25 C 5.899837 8.142981 2.855560 4.842929 7.144957 26 C 3.745345 4.164494 4.446119 11.409662 4.343761 27 C 4.045746 4.345144 5.223206 11.624826 4.421751 28 C 5.043301 4.769706 6.572102 12.952672 5.116397 29 C 5.708321 5.035490 7.235982 14.018356 5.694504 30 C 5.495928 4.869201 6.701940 13.849957 5.627559 31 C 4.577182 4.432832 5.369331 12.609583 4.985215 32 H 2.100538 2.149289 6.767970 10.674986 1.081505 33 H 3.241495 2.153864 6.175164 12.577024 3.146276 34 H 3.388866 5.278536 1.989324 8.227016 4.601187 35 H 5.102344 5.969205 3.324816 10.958944 6.072584 36 H 7.215050 8.986146 3.354935 7.724289 8.490282 37 H 7.541427 9.583227 4.089797 5.644839 8.806879 38 H 8.757113 10.938318 5.843968 3.501673 9.943877 39 H 6.947525 9.195719 4.874686 3.502231 8.020649 40 H 5.336498 7.534634 2.495740 5.657003 6.562337 41 H 3.904963 4.604374 4.982264 10.845182 4.365559 42 H 6.624549 5.714596 8.310653 15.030441 6.465672 43 H 6.288736 5.444224 7.455138 14.744809 6.356229 44 H 3.292001 3.934239 3.913682 10.837494 4.122643 45 H 2.603923 4.221818 2.747906 9.100860 3.816698 46 H 5.617533 7.009811 2.952534 9.602765 6.668212 47 H 6.658946 7.859806 3.444874 10.510320 7.723419 48 H 5.943685 6.797251 4.153789 11.299296 6.803183 11 12 13 14 15 11 C 0.000000 12 C 2.517766 0.000000 13 C 3.404848 1.550522 0.000000 14 C 4.729997 2.537978 1.563259 0.000000 15 C 5.854356 3.902698 2.549262 1.528224 0.000000 16 C 5.417679 2.922553 2.515248 1.500174 2.483877 17 C 7.131381 4.678505 4.788898 3.907573 4.702488 18 C 6.751343 4.322446 4.268448 3.664164 4.341914 19 C 10.758313 8.949361 8.956680 8.913187 9.226893 20 C 7.580321 5.320108 5.293293 4.924347 5.456058 21 C 8.622664 6.414176 6.567938 6.147460 6.738146 22 C 9.567439 7.495369 7.636762 7.344178 7.849264 23 C 9.598180 7.659075 7.658395 7.541035 7.905615 24 C 8.675522 6.772178 6.600806 6.587183 6.850555 25 C 7.626660 5.556408 5.334601 5.223720 5.548121 26 C 3.229445 2.516126 1.519735 2.534629 3.010386 27 C 3.784929 3.588826 2.533303 3.619126 3.665610 28 C 4.360340 4.724338 3.805638 4.768579 4.678262 29 C 4.492126 5.078591 4.348591 5.128835 5.143615 30 C 4.023380 4.383723 3.844132 4.430795 4.699638 31 C 3.364035 3.098257 2.555454 3.132843 3.668492 32 H 3.128313 4.465807 5.138926 6.641966 7.566772 33 H 1.081893 2.839290 3.648473 4.759014 5.879969 34 H 4.598523 2.646535 1.926471 2.488572 3.037888 35 H 4.732603 2.756740 2.164697 1.094144 2.151000 36 H 8.008673 5.617516 5.840370 4.943709 5.713649 37 H 8.845009 6.600657 6.875817 6.320556 7.013418 38 H 10.426630 8.380962 8.611468 8.279113 8.823212 39 H 8.939237 7.209085 6.929328 7.059931 7.197320 40 H 7.028000 5.021412 4.584784 4.590775 4.789237 41 H 4.222863 3.837423 2.731424 3.859419 3.794330 42 H 5.308906 6.125384 5.432042 6.180112 6.112160 43 H 4.574182 5.058538 4.691938 5.109221 5.427246 44 H 2.674207 1.091987 2.190141 2.722925 4.170106 45 H 3.301305 1.092460 2.173163 2.814205 4.206923 46 H 6.130078 4.195560 2.777170 2.165478 1.092589 47 H 6.776712 4.701855 3.505086 2.169953 1.092197 48 H 5.797168 4.235438 2.808129 2.170180 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429542 0.000000 18 C 2.226772 1.375368 0.000000 19 C 7.733903 6.605812 5.692832 0.000000 20 C 3.590316 2.532475 1.463547 4.229334 0.000000 21 C 4.723034 3.010314 2.498920 3.714208 1.404349 22 C 5.977593 4.391514 3.769221 2.450822 2.425954 23 C 6.326285 5.207038 4.269116 1.423719 2.805615 24 C 5.537305 4.951811 3.760985 2.450521 2.426245 25 C 4.153555 3.776087 2.485081 3.715170 1.403712 26 C 3.855059 6.214119 5.755827 10.338051 6.779981 27 C 4.879253 7.236626 6.582353 10.617620 7.421386 28 C 6.131708 8.524079 7.933696 11.964223 8.802601 29 C 6.573751 8.960095 8.562086 12.989873 9.579110 30 C 5.857740 8.163417 7.951112 12.771648 9.099024 31 C 4.511114 6.796058 6.590376 11.511906 7.759485 32 H 6.993010 8.364723 7.579075 9.878593 7.849915 33 H 5.580253 7.350521 7.142309 11.538425 8.121868 34 H 2.479955 4.236842 3.231999 7.154978 3.844876 35 H 2.115045 4.248106 4.326876 9.800318 5.695772 36 H 3.488308 1.080460 2.219150 6.602020 2.938458 37 H 4.833744 2.704975 2.726224 4.579935 2.163725 38 H 6.867271 5.048269 4.643247 2.673879 3.409267 39 H 6.178063 5.896278 4.631326 2.673781 3.409653 40 H 3.770803 4.056167 2.687000 4.590050 2.152377 41 H 4.910441 7.162521 6.327895 9.882001 6.983265 42 H 7.638739 10.027402 9.640480 14.016634 10.652974 43 H 6.497708 8.707583 8.640222 13.648361 9.860735 44 H 3.168328 4.805765 4.758005 9.722060 5.910901 45 H 2.604872 3.899457 3.488725 8.001865 4.395829 46 H 2.768410 4.830442 4.180645 8.528306 5.056609 47 H 2.707085 4.545418 4.403017 9.390632 5.562636 48 H 3.437387 5.732300 5.397134 10.203738 6.503680 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404595 0.000000 24 C 2.789066 2.428050 1.403283 0.000000 25 C 2.415030 2.789332 2.413187 1.384831 0.000000 26 C 8.075905 9.124941 9.075946 7.947934 6.724690 27 C 8.776061 9.696271 9.451123 8.210102 7.109108 28 C 10.157663 11.081827 10.818421 9.559283 8.479804 29 C 10.894476 11.917152 11.782274 10.581086 9.422108 30 C 10.347438 11.466275 11.492424 10.387060 9.143025 31 C 8.985618 10.124933 10.206953 9.150568 7.876930 32 H 8.804060 9.349708 9.026679 8.095317 7.467054 33 H 9.155280 10.193599 10.321166 9.419627 8.289553 34 H 5.204252 6.090848 5.910904 4.757672 3.562726 35 H 6.809845 8.078687 8.404674 7.536567 6.159319 36 H 2.898568 4.227089 5.275321 5.303234 4.311938 37 H 1.085378 2.131241 3.391040 3.874346 3.404066 38 H 2.146029 1.084664 2.159618 3.410371 3.873980 39 H 3.873874 3.410649 2.158436 1.084819 2.147432 40 H 3.397153 3.873840 3.396844 2.142211 1.084533 41 H 8.357706 9.164286 8.786086 7.490510 6.489687 42 H 11.973815 12.987516 12.826906 11.606779 10.468005 43 H 11.059311 12.229634 12.341121 11.284862 10.009635 44 H 6.906462 8.079591 8.394434 7.600870 6.342358 45 H 5.411156 6.480279 6.707069 5.920744 4.730317 46 H 6.400976 7.382607 7.270236 6.122975 4.902552 47 H 6.738885 7.888152 8.057100 7.108532 5.810437 48 H 7.804384 8.901534 8.905431 7.795530 6.520709 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408519 1.386514 0.000000 29 C 2.829103 2.432007 1.386584 0.000000 30 C 2.446444 2.789028 2.382197 1.390806 0.000000 31 C 1.395534 2.379826 2.720558 2.394672 1.385376 32 H 5.258277 5.142617 5.772072 6.452662 6.539551 33 H 3.244660 3.978906 4.362122 4.160728 3.448865 34 H 3.190490 3.605616 4.991350 5.875401 5.632420 35 H 2.738770 4.011468 4.963364 5.022512 4.076532 36 H 7.258414 8.306810 9.587553 9.987745 9.141911 37 H 8.387682 9.225117 10.589435 11.211289 10.541666 38 H 10.113614 10.730365 12.116837 12.921026 12.423202 39 H 8.164898 8.244025 9.544828 10.661450 10.608098 40 H 5.882197 6.149688 7.503232 8.499483 8.314508 41 H 2.149366 1.082541 2.147433 3.406396 3.871439 42 H 3.912620 3.407828 2.148997 1.083724 2.163935 43 H 3.413114 3.872407 3.379952 2.163972 1.083937 44 H 2.839956 4.108270 5.067912 5.130502 4.179863 45 H 3.455499 4.439803 5.670431 6.125104 5.454494 46 H 3.357833 3.689486 4.796669 5.523935 5.310022 47 H 4.011602 4.719006 5.647045 5.993321 5.455874 48 H 2.671116 3.162914 3.928658 4.286045 3.933617 31 32 33 34 35 31 C 0.000000 32 H 5.974921 0.000000 33 H 2.918486 4.162213 0.000000 34 H 4.430144 5.234445 5.161977 0.000000 35 H 2.811237 7.070008 4.520001 3.499536 0.000000 36 H 7.778003 9.198823 8.208068 5.277274 5.188184 37 H 9.161323 9.291983 9.282758 5.753036 6.831174 38 H 11.067543 10.192582 11.036732 7.127410 8.952450 39 H 9.444692 8.071360 9.743611 5.016175 8.070708 40 H 7.103973 6.906577 7.695415 2.719161 5.607880 41 H 3.369352 4.929685 4.646729 3.168850 4.497528 42 H 3.388676 7.151019 4.921970 6.929225 6.028264 43 H 2.136626 7.290449 3.792259 6.553447 4.554288 44 H 2.914090 5.169627 2.588546 3.585537 2.493062 45 H 4.139237 4.681461 3.747756 2.455345 3.189852 46 H 4.314750 7.396075 6.332099 2.595373 3.060752 47 H 4.468912 8.581046 6.727954 3.865981 2.512259 48 H 3.140271 7.657640 5.715955 3.690881 2.475895 36 37 38 39 40 36 H 0.000000 37 H 2.232629 0.000000 38 H 4.672906 2.455209 0.000000 39 H 6.326109 4.959133 4.305893 0.000000 40 H 4.797598 4.301055 4.958497 2.472326 0.000000 41 H 8.237840 8.917889 10.221108 7.419596 5.480298 42 H 11.050540 12.294039 13.995978 11.648511 9.527163 43 H 9.632481 11.168562 13.153481 11.560211 9.226974 44 H 5.664922 6.931990 8.902409 8.122187 5.886478 45 H 4.791197 5.592457 7.337466 6.446790 4.351196 46 H 5.855636 6.833533 8.401766 6.356623 4.042768 47 H 5.454943 6.915249 8.806436 7.536375 5.178878 48 H 6.740674 8.084796 9.887752 8.062629 5.690548 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954911 2.522286 0.000000 44 H 4.579019 6.135336 4.645818 0.000000 45 H 4.489257 7.181950 6.122918 1.771846 0.000000 46 H 3.501437 6.486137 6.155443 4.704491 4.368833 47 H 4.869164 6.912145 6.053693 4.827935 4.891816 48 H 3.487694 5.187893 4.656484 4.425156 4.772982 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398812 0.0702623 0.0646404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5471914054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000531 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2873 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2316 856. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977868 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009517 -0.000035562 0.000011689 2 9 0.000003680 0.000007339 0.000005751 3 9 -0.000003668 -0.000000984 -0.000000836 4 8 -0.000056941 -0.000060293 0.000074864 5 7 -0.000126929 0.000186029 0.000136447 6 7 0.000034675 -0.000065540 -0.000114428 7 7 0.000002653 -0.000010902 -0.000014104 8 7 0.000012847 0.000026244 0.000003716 9 7 -0.010063238 0.006882355 -0.009587196 10 6 0.000004226 -0.000013565 -0.000019562 11 6 -0.000002487 0.000001367 -0.000008318 12 6 0.000016653 -0.000055924 -0.000081031 13 6 0.000030638 -0.000014891 0.000002511 14 6 -0.000035374 0.000017736 -0.000086303 15 6 -0.000022587 -0.000002136 0.000001995 16 6 0.000021938 0.000006184 0.000012125 17 6 -0.000016323 0.000004826 0.000000090 18 6 0.000025658 -0.000011732 0.000002546 19 6 0.009795927 -0.006694445 0.009324614 20 6 -0.000041825 0.000028324 -0.000037214 21 6 0.000030923 -0.000033581 0.000075063 22 6 -0.000193135 0.000078688 0.000065738 23 6 0.000336224 -0.000230238 0.000322889 24 6 0.000042636 0.000030347 -0.000218751 25 6 0.000075099 -0.000034773 0.000023777 26 6 0.000104932 0.000006054 0.000010530 27 6 -0.000024068 -0.000038464 -0.000014858 28 6 -0.000002126 -0.000000666 -0.000000902 29 6 -0.000002537 -0.000000171 0.000000150 30 6 -0.000003503 -0.000001652 -0.000000011 31 6 0.000014488 0.000020924 0.000006700 32 1 -0.000000762 0.000002108 0.000000945 33 1 -0.000007841 0.000013342 0.000022980 34 1 0.000006813 0.000011437 0.000001745 35 1 0.000009566 0.000018948 0.000010747 36 1 0.000000982 0.000004405 0.000003603 37 1 0.000008694 -0.000006191 0.000006804 38 1 0.000003577 0.000002120 -0.000007691 39 1 -0.000006262 0.000002331 -0.000000127 40 1 0.000006838 -0.000004767 0.000004246 41 1 0.000001835 0.000005177 0.000001169 42 1 -0.000003341 -0.000000946 -0.000000411 43 1 -0.000001209 0.000001350 0.000001335 44 1 -0.000062340 -0.000095530 0.000039043 45 1 0.000097631 0.000054728 0.000013486 46 1 -0.000005214 -0.000003891 0.000005816 47 1 -0.000004310 0.000003764 -0.000003947 48 1 0.000006400 0.000000719 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063238 RMS 0.001804377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510675 RMS 0.000962717 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 Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316156 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56951 0.00000 0.00000 0.00000 0.00000 2.56952 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66522 0.00000 0.00000 0.00000 0.00000 2.66523 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 0.00000 0.00000 0.00000 0.00000 2.56769 R8 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R9 2.73365 -0.00000 0.00000 -0.00001 -0.00001 2.73364 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50684 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50107 -0.00000 0.00000 -0.00000 -0.00000 2.50107 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93006 0.00000 0.00000 0.00001 0.00001 2.93007 R19 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88793 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R25 2.06763 0.00000 0.00000 0.00000 0.00000 2.06764 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63718 -0.00000 0.00000 -0.00001 -0.00001 2.63717 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85565 0.00000 0.00000 0.00001 0.00001 1.85566 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12193 0.00001 0.00000 0.00002 0.00002 2.12194 A5 2.24176 -0.00001 0.00000 -0.00004 -0.00004 2.24173 A6 1.77566 -0.00000 0.00000 -0.00000 -0.00000 1.77566 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13678 -0.00000 0.00000 -0.00001 -0.00001 2.13677 A14 2.21372 0.00000 0.00000 0.00001 0.00001 2.21373 A15 1.96420 0.00000 0.00000 0.00001 0.00001 1.96421 A16 1.88122 -0.00001 0.00000 -0.00003 -0.00003 1.88119 A17 1.88183 0.00001 0.00000 0.00003 0.00003 1.88187 A18 1.93309 0.00000 0.00000 0.00001 0.00001 1.93309 A19 1.90932 -0.00001 0.00000 -0.00002 -0.00002 1.90930 A20 1.89213 -0.00000 0.00000 -0.00000 -0.00000 1.89212 A21 1.91492 0.00000 0.00000 0.00000 0.00000 1.91492 A22 1.92669 0.00000 0.00000 0.00001 0.00001 1.92670 A23 1.86508 -0.00000 0.00000 -0.00000 -0.00000 1.86507 A24 1.90572 -0.00000 0.00000 -0.00001 -0.00001 1.90571 A25 1.92106 0.00001 0.00000 0.00003 0.00003 1.92109 A26 1.93016 -0.00001 0.00000 -0.00002 -0.00002 1.93014 A27 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A28 1.92622 0.00001 0.00000 0.00002 0.00002 1.92624 A29 1.88123 -0.00000 0.00000 -0.00001 -0.00001 1.88122 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88858 -0.00000 0.00000 -0.00001 -0.00001 1.88857 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89366 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98742 A40 2.14097 -0.00001 0.00000 -0.00003 -0.00003 2.14094 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99135 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08854 -0.00000 0.00000 -0.00001 -0.00001 2.08853 A47 2.20327 -0.00001 0.00000 -0.00004 -0.00004 2.20323 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09688 -0.00002 0.00000 -0.00006 -0.00006 2.09683 A50 2.07068 0.00004 0.00000 0.00013 0.00013 2.07081 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A54 2.09218 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08070 0.00001 0.00000 0.00002 0.00002 2.08071 A65 2.09178 -0.00001 0.00000 -0.00004 -0.00004 2.09175 A66 2.10474 0.00000 0.00000 0.00001 0.00001 2.10474 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 -0.00000 0.00000 -0.00000 -0.00000 2.12009 A78 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A79 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A80 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A81 2.07865 -0.00000 0.00000 -0.00001 -0.00001 2.07864 A82 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 A83 2.15057 0.00000 0.00000 0.00000 0.00000 2.15058 A84 3.14153 -0.00001 0.00000 -0.00003 -0.00003 3.14149 A85 3.14177 -0.00000 0.00000 -0.00001 -0.00001 3.14177 D1 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D2 3.13821 -0.00000 0.00000 -0.00002 -0.00002 3.13819 D3 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D4 -3.12080 -0.00000 0.00000 -0.00001 -0.00001 -3.12081 D5 1.24520 -0.00001 0.00000 -0.00004 -0.00004 1.24516 D6 -0.85583 -0.00001 0.00000 -0.00003 -0.00003 -0.85586 D7 -2.95566 -0.00000 0.00000 -0.00001 -0.00001 -2.95567 D8 0.00808 0.00001 0.00000 0.00002 0.00002 0.00810 D9 3.05668 -0.00005 0.00000 -0.00016 -0.00016 3.05652 D10 -0.00997 -0.00001 0.00000 -0.00002 -0.00002 -0.01000 D11 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D12 -3.05038 0.00005 0.00000 0.00016 0.00016 -3.05022 D13 0.10891 0.00005 0.00000 0.00017 0.00017 0.10909 D14 -1.41498 0.00010 0.00000 0.00031 0.00031 -1.41466 D15 2.73156 0.00010 0.00000 0.00032 0.00032 2.73188 D16 0.69229 0.00010 0.00000 0.00032 0.00032 0.69261 D17 1.61478 0.00003 0.00000 0.00010 0.00010 1.61488 D18 -0.52187 0.00003 0.00000 0.00011 0.00011 -0.52176 D19 -2.56114 0.00003 0.00000 0.00011 0.00011 -2.56103 D20 -0.00397 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D21 3.12822 -0.00001 0.00000 -0.00002 -0.00002 3.12820 D22 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D23 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D24 0.00689 0.00000 0.00000 0.00002 0.00002 0.00691 D25 3.12981 0.00000 0.00000 0.00001 0.00001 3.12982 D26 -0.00455 -0.00000 0.00000 -0.00001 -0.00001 -0.00455 D27 3.14034 0.00000 0.00000 0.00002 0.00002 3.14035 D28 0.00839 0.00000 0.00000 0.00000 0.00000 0.00839 D29 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D30 1.13848 0.00010 0.00000 0.00033 0.00033 1.13881 D31 -3.03099 0.00010 0.00000 0.00034 0.00034 -3.03066 D32 -0.90915 0.00010 0.00000 0.00032 0.00032 -0.90882 D33 -3.03757 0.00010 0.00000 0.00031 0.00031 -3.03726 D34 -0.92386 0.00010 0.00000 0.00031 0.00031 -0.92355 D35 1.19799 0.00009 0.00000 0.00030 0.00030 1.19829 D36 -0.95295 0.00009 0.00000 0.00030 0.00030 -0.95265 D37 1.16077 0.00009 0.00000 0.00030 0.00030 1.16107 D38 -3.00057 0.00009 0.00000 0.00029 0.00029 -3.00028 D39 -1.00638 0.00000 0.00000 0.00002 0.00002 -1.00636 D40 1.13252 0.00001 0.00000 0.00002 0.00002 1.13255 D41 -3.09159 0.00000 0.00000 0.00001 0.00001 -3.09158 D42 -3.11291 0.00001 0.00000 0.00002 0.00002 -3.11290 D43 -0.97401 0.00001 0.00000 0.00002 0.00002 -0.97399 D44 1.08506 0.00001 0.00000 0.00002 0.00002 1.08507 D45 1.05394 0.00000 0.00000 0.00001 0.00001 1.05394 D46 -3.09034 0.00000 0.00000 0.00001 0.00001 -3.09033 D47 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03127 D48 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1.27372 D67 0.21630 0.00003 0.00000 0.00010 0.00010 0.21640 D68 -2.92887 0.00002 0.00000 0.00008 0.00008 -2.92879 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14107 -0.00000 0.00000 -0.00001 -0.00001 -3.14107 D71 3.11543 0.00000 0.00000 0.00001 0.00001 3.11544 D72 -0.01727 0.00000 0.00000 0.00000 0.00000 -0.01727 D73 3.00823 0.00000 0.00000 0.00001 0.00001 3.00824 D74 -0.13413 0.00000 0.00000 0.00001 0.00001 -0.13412 D75 -0.14270 0.00000 0.00000 0.00002 0.00002 -0.14268 D76 2.99812 0.00001 0.00000 0.00002 0.00002 2.99814 D77 3.13656 0.00000 0.00000 0.00001 0.00001 3.13657 D78 -0.01590 0.00000 0.00000 0.00001 0.00001 -0.01589 D79 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D80 3.12646 0.00000 0.00000 0.00000 0.00000 3.12646 D81 -3.13798 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D82 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D85 0.00279 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-0.00000 0.00000 -0.00001 -0.00001 -0.00542 D104 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13364 D105 -0.00088 0.00001 0.00000 0.00003 0.00003 -0.00085 D106 3.11630 0.00000 0.00000 0.00001 0.00001 3.11631 D107 -3.11122 0.00001 0.00000 0.00002 0.00002 -3.11121 D108 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D109 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00269 0.00000 0.00000 0.00001 0.00001 0.00270 D112 -3.13781 0.00000 0.00000 0.00001 0.00001 -3.13780 D113 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00277 0.00000 0.00000 0.00000 0.00000 0.00278 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D117 -0.00235 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D118 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13407 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D121 3.11543 -0.00000 0.00000 -0.00001 -0.00001 3.11542 D122 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 D123 -0.02112 -0.00000 0.00000 -0.00001 -0.00001 -0.02113 D124 -3.13862 0.00000 0.00000 0.00001 0.00001 -3.13861 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031851 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-8.550002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898342 8.114561 6.742724 2 9 0 -1.883111 10.881582 2.939796 3 9 0 2.409796 9.405935 -0.036267 4 8 0 1.159816 8.357455 4.469560 5 7 0 1.096072 11.267157 4.972572 6 7 0 2.332605 11.021945 5.479622 7 7 0 2.353602 12.879829 4.164378 8 7 0 -0.469864 7.313316 6.522359 9 7 0 3.576365 4.000149 12.053535 10 6 0 3.038484 12.019712 4.963901 11 6 0 1.133950 12.366634 4.191798 12 6 0 -0.005951 10.355449 5.189184 13 6 0 0.020508 9.149040 4.215523 14 6 0 -1.282068 8.306036 4.406399 15 6 0 -1.282496 7.080195 3.493831 16 6 0 -1.426452 7.885419 5.839143 17 6 0 -2.153001 7.392308 8.104454 18 6 0 -0.858430 7.029292 7.814662 19 6 0 2.830281 4.510168 11.342552 20 6 0 0.085071 6.385838 8.729833 21 6 0 -0.216848 6.225211 10.092008 22 6 0 0.676291 5.610937 10.951358 23 6 0 1.906826 5.141160 10.462774 24 6 0 2.221679 5.298895 9.104116 25 6 0 1.318498 5.914024 8.253657 26 6 0 0.134831 9.638708 2.781387 27 6 0 1.233062 9.285371 1.995440 28 6 0 1.337793 9.764609 0.698604 29 6 0 0.385099 10.597244 0.131408 30 6 0 -0.711808 10.960977 0.905251 31 6 0 -0.814183 10.481257 2.200878 32 1 0 4.091381 12.131748 5.184151 33 1 0 0.256736 12.751714 3.689104 34 1 0 0.998577 7.910495 5.320365 35 1 0 -2.133416 8.943637 4.149832 36 1 0 -2.703942 7.262536 9.024793 37 1 0 -1.157432 6.593457 10.489149 38 1 0 0.433317 5.494268 12.001986 39 1 0 3.171238 4.936218 8.725163 40 1 0 1.559763 6.030355 7.202725 41 1 0 2.000099 8.639740 2.403741 42 1 0 0.502401 10.951896 -0.885901 43 1 0 -1.485070 11.614772 0.518551 44 1 0 -0.933443 10.921234 5.079276 45 1 0 0.057226 9.992923 6.217801 46 1 0 -0.410244 6.454708 3.698019 47 1 0 -2.182519 6.481823 3.651323 48 1 0 -1.252108 7.381074 2.443442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811379 0.000000 3 F 8.706245 5.428032 0.000000 4 O 4.657780 4.239198 4.792101 0.000000 5 N 5.387731 3.627173 5.502589 2.953549 0.000000 6 N 6.116463 4.923686 5.748259 3.081423 1.358765 7 N 7.545765 4.841728 5.451286 4.687231 2.198925 8 N 2.566722 5.250195 7.462377 2.821359 4.526241 9 N 9.330322 12.657813 13.294612 9.074277 10.445156 10 C 7.325321 5.441915 5.677038 4.145588 2.083117 11 C 6.391145 3.588252 5.316959 4.018873 1.349034 12 C 3.975046 2.976625 5.834616 2.422571 1.446578 13 C 3.997072 2.872794 4.883893 1.410377 2.493267 14 C 2.847353 3.024172 5.880214 2.443241 3.839836 15 C 3.773086 3.888218 5.612814 2.923753 5.037352 16 C 1.742247 4.194251 7.179778 2.964347 4.306997 17 C 1.712159 6.238715 9.546997 5.011858 5.948077 18 C 2.547175 6.297176 8.829882 4.126383 5.464161 19 C 8.183348 11.550640 12.394469 8.051713 9.446747 20 C 3.979678 7.590124 9.558757 4.815836 6.242308 21 C 4.688044 8.695537 10.936096 6.168759 7.304355 22 C 6.062898 9.925491 11.753082 7.056264 8.241051 23 C 6.765317 10.193687 11.343330 6.842601 8.266044 24 C 6.302282 9.274402 10.022463 5.653446 7.345530 25 C 4.990693 7.947581 9.061303 4.507208 6.282597 26 C 5.216834 2.375272 3.628887 2.354173 2.894326 27 C 6.401250 3.626325 2.350972 2.643419 3.579044 28 C 7.562995 4.079803 1.348285 4.028879 4.536836 29 C 7.788081 3.621142 2.355149 4.943319 4.938738 30 C 6.852672 2.348963 3.612343 4.794330 4.461533 31 C 5.529316 1.359730 4.068805 3.681593 3.456733 32 H 8.211161 6.503430 6.124585 4.832184 3.124765 33 H 6.386102 2.939014 5.450531 4.553480 2.134405 34 H 4.153400 4.774787 5.737716 0.974495 3.376040 35 H 2.827643 2.298363 6.194991 3.360240 4.062664 36 H 2.443681 7.127303 10.622960 6.072694 6.848182 37 H 4.402297 8.712483 11.463835 6.687060 7.573267 38 H 6.754681 10.794085 12.811211 8.090926 9.120206 39 H 7.132442 9.714127 9.865131 5.819007 7.646505 40 H 4.942694 7.318494 8.032441 3.611862 5.710752 41 H 6.564854 4.515809 2.590086 2.247970 3.784108 42 H 8.821080 4.509054 2.598082 5.987010 5.896910 43 H 7.279365 2.560944 4.511847 5.763333 5.159596 44 H 3.808583 2.341114 6.296201 3.365479 2.061548 45 H 3.541069 3.911514 6.707645 2.635679 2.062394 46 H 4.268017 4.726675 5.532383 2.584727 5.201264 47 H 3.568613 4.466966 6.575568 3.919019 5.949309 48 H 4.661751 3.591391 4.864007 3.297856 5.197317 6 7 8 9 10 6 N 0.000000 7 N 2.276410 0.000000 8 N 4.763933 6.672189 0.000000 9 N 9.698911 11.940798 7.612026 0.000000 10 C 1.326565 1.359449 6.073505 10.717538 0.000000 11 C 2.214375 1.323507 5.791352 11.737562 2.084166 12 C 2.448962 3.604194 3.353676 10.017092 3.476940 13 C 3.232879 4.400537 2.988619 10.029438 4.231903 14 C 4.646916 5.847757 2.474360 10.031137 5.724454 15 C 5.705236 6.877980 3.144313 10.313280 6.725386 16 C 4.908926 6.483655 1.307343 8.873678 6.147689 17 C 6.339138 8.120749 2.311323 7.741293 7.630692 18 C 5.619287 7.607267 1.379021 6.841868 6.943851 19 C 8.776381 11.036514 6.479418 1.149894 9.855141 20 C 6.091696 8.256000 2.457867 5.378442 7.392255 21 C 7.126182 9.275126 3.740372 4.815283 8.394695 22 C 7.871612 10.085299 4.881372 3.495691 9.083061 23 C 7.719891 9.987813 5.088593 2.572895 8.878780 24 C 6.775143 9.049253 4.238840 3.495853 7.935864 25 C 5.900384 8.143469 2.855459 4.816633 7.145647 26 C 3.744867 4.164189 4.446119 11.384649 4.343242 27 C 4.045269 4.345115 5.223213 11.601289 4.421304 28 C 5.042685 4.769492 6.572106 12.929603 5.115721 29 C 5.707586 5.034882 7.235979 13.994389 5.693580 30 C 5.495184 4.868331 6.701931 13.824825 5.626567 31 C 4.576547 4.432081 5.369321 12.583979 4.984394 32 H 2.100538 2.149288 6.768532 10.657230 1.081505 33 H 3.241495 2.153868 6.175067 12.552829 3.146277 34 H 3.389116 5.278890 1.989405 8.201912 4.601516 35 H 5.102259 5.968848 3.324791 10.931980 6.072355 36 H 7.215829 8.986455 3.354975 7.697967 8.490997 37 H 7.542361 9.583765 4.089788 5.619731 8.807855 38 H 8.758067 10.939018 5.843884 3.480488 9.944997 39 H 6.947871 9.196209 4.874481 3.481151 8.021260 40 H 5.336884 7.535054 2.495651 5.631942 6.562877 41 H 3.904677 4.604689 4.982282 10.822612 4.365418 42 H 6.623779 5.713947 8.310649 15.006833 6.464684 43 H 6.287950 5.443145 7.455125 14.719255 6.355128 44 H 3.292034 3.934183 3.913370 10.811108 4.122641 45 H 2.604063 4.221862 2.747885 9.074881 3.816810 46 H 5.617561 7.009888 2.952568 9.577711 6.668243 47 H 6.658958 7.859650 3.444912 10.484303 7.723338 48 H 5.943442 6.796991 4.153802 11.273806 6.802857 11 12 13 14 15 11 C 0.000000 12 C 2.517741 0.000000 13 C 3.404883 1.550528 0.000000 14 C 4.729869 2.537976 1.563264 0.000000 15 C 5.854299 3.902701 2.549271 1.528223 0.000000 16 C 5.417628 2.922553 2.515268 1.500174 2.483868 17 C 7.131398 4.678549 4.788949 3.907561 4.702450 18 C 6.751440 4.322403 4.268450 3.664123 4.341889 19 C 10.758015 8.948489 8.955920 8.912365 9.226180 20 C 7.580490 5.319989 5.293246 4.924257 5.456014 21 C 8.622889 6.414127 6.567967 6.147412 6.738141 22 C 9.567682 7.495231 7.636734 7.344060 7.849221 23 C 9.598435 7.658869 7.658292 7.540899 7.905555 24 C 8.675653 6.771836 6.600539 6.586933 6.850370 25 C 7.626856 5.556205 5.334476 5.223606 5.548069 26 C 3.229409 2.516153 1.519734 2.534617 3.010379 27 C 3.785233 3.588902 2.533306 3.619075 3.665517 28 C 4.360561 4.724410 3.805638 4.768527 4.678171 29 C 4.492025 5.078630 4.348587 5.128804 5.143578 30 C 4.022946 4.383718 3.844126 4.430795 4.699670 31 C 3.363574 3.098232 2.555446 3.132862 3.668552 32 H 3.128312 4.465802 5.138753 6.641906 7.566632 33 H 1.081893 2.839248 3.648585 4.758832 5.879923 34 H 4.598822 2.646523 1.926471 2.488600 3.037914 35 H 4.732267 2.756732 2.164693 1.094146 2.151004 36 H 8.008687 5.617576 5.840429 4.943701 5.713606 37 H 8.845147 6.600615 6.875822 6.320467 7.013346 38 H 10.426857 8.380829 8.611433 8.278981 8.823144 39 H 8.939409 7.208726 6.929057 7.059697 7.197167 40 H 7.028189 5.021180 4.584636 4.590661 4.789207 41 H 4.223399 3.837523 2.731432 3.859354 3.794194 42 H 5.308801 6.125425 5.432038 6.180077 6.112118 43 H 4.573544 5.058508 4.691929 5.109238 5.427312 44 H 2.674119 1.091986 2.190151 2.722786 4.170019 45 H 3.301292 1.092460 2.173155 2.814334 4.207001 46 H 6.130190 4.195570 2.777191 2.165478 1.092589 47 H 6.776583 4.701855 3.505096 2.169954 1.092196 48 H 5.797055 4.235436 2.808119 2.170174 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226719 1.375382 0.000000 19 C 7.733020 6.604931 5.691975 0.000000 20 C 3.590199 2.532400 1.463477 4.228548 0.000000 21 C 4.722953 3.010179 2.498896 3.713520 1.404449 22 C 5.977419 4.391246 3.769080 2.450387 2.425940 23 C 6.326109 5.206874 4.268978 1.423001 2.805547 24 C 5.537058 4.951720 3.760856 2.450119 2.426237 25 C 4.153435 3.776095 2.485066 3.714509 1.403814 26 C 3.855062 6.214140 5.755821 10.337356 6.779945 27 C 4.879235 7.236654 6.582368 10.617070 7.421403 28 C 6.131684 8.524087 7.933702 11.963707 8.802615 29 C 6.573732 8.960080 8.562069 12.989271 9.579085 30 C 5.857736 8.163391 7.951076 12.770928 9.098956 31 C 4.511122 6.796047 6.590341 11.511135 7.759405 32 H 6.993339 8.365570 7.579925 9.879512 7.850977 33 H 5.580019 7.350195 7.142124 11.537828 8.121748 34 H 2.480025 4.236994 3.232106 7.154306 3.844937 35 H 2.115040 4.248063 4.326809 9.799446 5.695650 36 H 3.488313 1.080463 2.219175 6.601149 2.938400 37 H 4.833641 2.704827 2.726212 4.579328 2.163818 38 H 6.867093 5.048005 4.643123 2.673713 3.409275 39 H 6.177835 5.896201 4.631219 2.673667 3.409669 40 H 3.770690 4.056187 2.687006 4.589482 2.152474 41 H 4.910422 7.162573 6.327937 9.881544 6.983326 42 H 7.638716 10.027379 9.640461 14.016061 10.652953 43 H 6.497708 8.707541 8.640170 13.647588 9.860641 44 H 3.168064 4.805449 4.757644 9.720906 5.910478 45 H 2.605044 3.899713 3.488768 8.000845 4.395696 46 H 2.768398 4.830421 4.180641 8.527668 5.056603 47 H 2.707079 4.545353 4.402991 9.389920 5.562593 48 H 3.437376 5.732259 5.397105 10.203047 6.503634 21 22 23 24 25 21 C 0.000000 22 C 1.383298 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789337 2.428558 1.403554 0.000000 25 C 2.415296 2.789603 2.413223 1.384702 0.000000 26 C 8.075941 9.124941 9.075880 7.947692 6.724587 27 C 8.776174 9.696387 9.451147 8.209910 7.109048 28 C 10.157769 11.081946 10.818460 9.559105 8.479752 29 C 10.894519 11.917187 11.782258 10.580879 9.422033 30 C 10.347414 11.466212 11.492335 10.386814 9.142918 31 C 8.985581 10.124842 10.206833 9.150302 7.876806 32 H 8.805400 9.351175 9.027981 8.096282 7.467987 33 H 9.155146 10.193481 10.321140 9.419547 8.289541 34 H 5.204422 6.090970 5.910880 4.757437 3.562646 35 H 6.809737 8.078496 8.404499 7.536307 6.159191 36 H 2.898384 4.226749 5.275150 5.303199 4.311979 37 H 1.085368 2.131085 3.391096 3.874609 3.404303 38 H 2.145928 1.084651 2.159881 3.410873 3.874237 39 H 3.874131 3.411151 2.158710 1.084805 2.147340 40 H 3.397391 3.874104 3.396916 2.142067 1.084527 41 H 8.357885 9.164490 8.786169 7.490352 6.489655 42 H 11.973862 12.987563 12.826905 11.606584 10.467937 43 H 11.059242 12.229513 12.340996 11.284601 10.009515 44 H 6.906057 8.079099 8.393952 7.600318 6.341931 45 H 5.411123 6.480093 6.706744 5.920268 4.730004 46 H 6.401028 7.382644 7.270222 6.122810 4.902522 47 H 6.738853 7.888077 8.057046 7.108392 5.810421 48 H 7.804380 8.901503 8.905378 7.795335 6.520648 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408517 1.386514 0.000000 29 C 2.829101 2.432009 1.386585 0.000000 30 C 2.446442 2.789030 2.382197 1.390805 0.000000 31 C 1.395531 2.379824 2.720554 2.394668 1.385374 32 H 5.257643 5.141957 5.771111 6.451468 6.538373 33 H 3.244937 3.979603 4.362863 4.161180 3.448863 34 H 3.190484 3.605606 4.991340 5.875393 5.632414 35 H 2.738743 4.011404 4.963292 5.022456 4.076511 36 H 7.258440 8.306845 9.587565 9.987730 9.141883 37 H 8.387675 9.225180 10.589481 11.211266 10.541580 38 H 10.113601 10.730471 12.116944 12.921041 12.423113 39 H 8.164659 8.243836 9.544659 10.661257 10.607865 40 H 5.882081 6.149608 7.503167 8.499402 8.314400 41 H 2.149367 1.082541 2.147433 3.406397 3.871440 42 H 3.912618 3.407829 2.148997 1.083724 2.163935 43 H 3.413112 3.872409 3.379952 2.163972 1.083937 44 H 2.840136 4.108507 5.068193 5.130781 4.180094 45 H 3.455493 4.439769 5.670406 6.125102 5.454515 46 H 3.357854 3.689430 4.796621 5.523938 5.310081 47 H 4.011586 4.718901 5.646930 5.993258 5.455888 48 H 2.671090 3.162772 3.928522 4.285989 3.933657 31 32 33 34 35 31 C 0.000000 32 H 5.973993 0.000000 33 H 2.918331 4.162214 0.000000 34 H 4.430137 5.234783 5.162242 0.000000 35 H 2.811241 7.069792 4.519574 3.499559 0.000000 36 H 7.777993 9.199791 8.207695 5.277432 5.188144 37 H 9.161236 9.293314 9.282489 5.753198 6.831019 38 H 11.067431 10.194137 11.036562 7.127533 8.952239 39 H 9.444434 8.072241 9.743623 5.015917 8.070465 40 H 7.103846 6.907295 7.695458 2.719032 5.607757 41 H 3.369350 4.929326 4.647558 3.168839 4.497459 42 H 3.388673 7.149711 4.922435 6.929218 6.028205 43 H 2.136626 7.289163 3.791956 6.553441 4.554286 44 H 2.914271 5.169642 2.588389 3.585439 2.492928 45 H 4.139262 4.681603 3.747671 2.455206 3.190048 46 H 4.314823 7.396080 6.332237 2.595400 3.060755 47 H 4.468960 8.580969 6.727772 3.866029 2.512260 48 H 3.140343 7.657236 5.715948 3.690876 2.475899 36 37 38 39 40 36 H 0.000000 37 H 2.232420 0.000000 38 H 4.672563 2.455071 0.000000 39 H 6.326079 4.959382 4.306413 0.000000 40 H 4.797644 4.301257 4.958747 2.472206 0.000000 41 H 8.237902 8.918020 10.221306 7.419435 5.480241 42 H 11.050515 12.294015 13.996004 11.648332 9.527091 43 H 9.632433 11.168428 13.153329 11.559964 9.226858 44 H 5.664613 6.931562 8.901905 8.121657 5.886069 45 H 4.791479 5.592511 7.337312 6.446255 4.350821 46 H 5.855609 6.833519 8.401779 6.356493 4.042768 47 H 5.454867 6.915138 8.806329 7.536277 5.178896 48 H 6.740627 8.084720 9.887692 8.062465 5.690505 41 42 43 44 45 41 H 0.000000 42 H 4.290794 0.000000 43 H 4.954912 2.522287 0.000000 44 H 4.579232 6.135628 4.646020 0.000000 45 H 4.489199 7.181949 6.122950 1.771842 0.000000 46 H 3.501326 6.486136 6.155529 4.704409 4.368844 47 H 4.869020 6.912073 6.053747 4.827795 4.891941 48 H 3.487502 5.187832 4.656574 4.425144 4.773039 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400466 0.0703105 0.0646919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4347250991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000495 0.000198 -0.000278 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1277 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1277 223. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903299 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010533 -0.000003502 -0.000065838 2 9 0.000003254 0.000009987 0.000004480 3 9 -0.000000999 -0.000001675 -0.000003064 4 8 -0.000049572 -0.000054245 0.000063856 5 7 -0.000125613 0.000186808 0.000133504 6 7 0.000032423 -0.000064373 -0.000115307 7 7 0.000006773 -0.000009199 -0.000013980 8 7 0.000001129 0.000032962 0.000027869 9 7 0.030585052 -0.020905908 0.029122314 10 6 0.000004951 -0.000011318 -0.000020894 11 6 -0.000003322 -0.000000716 -0.000005112 12 6 0.000014097 -0.000059426 -0.000079062 13 6 0.000020876 -0.000021994 0.000002202 14 6 -0.000033683 0.000012852 -0.000082236 15 6 -0.000020206 0.000006876 -0.000001887 16 6 -0.000046533 0.000041113 -0.000011663 17 6 0.000051194 -0.000024148 0.000000762 18 6 -0.000075910 0.000024725 -0.000009586 19 6 -0.029748684 0.020339936 -0.028333250 20 6 0.000133507 -0.000082046 0.000115386 21 6 -0.000089153 0.000095472 -0.000228885 22 6 0.000597893 -0.000235477 -0.000199051 23 6 -0.001013422 0.000697133 -0.000984115 24 6 -0.000122121 -0.000090686 0.000661850 25 6 -0.000218857 0.000119807 -0.000070098 26 6 0.000108800 0.000007371 0.000014402 27 6 -0.000024903 -0.000036780 -0.000016553 28 6 -0.000005078 0.000000266 0.000000211 29 6 -0.000001118 -0.000000694 -0.000000812 30 6 -0.000004727 -0.000001197 0.000000287 31 6 0.000014989 0.000019856 0.000006299 32 1 -0.000000439 0.000002316 0.000000764 33 1 -0.000007653 0.000012876 0.000022812 34 1 -0.000005462 0.000003426 0.000016191 35 1 0.000009735 0.000019072 0.000007900 36 1 0.000007886 0.000001451 -0.000000292 37 1 -0.000019673 0.000013516 -0.000017830 38 1 0.000001445 -0.000004641 0.000023972 39 1 0.000023272 -0.000009261 -0.000005395 40 1 -0.000018238 0.000010866 -0.000014965 41 1 0.000001747 0.000004903 0.000002313 42 1 -0.000003255 -0.000000921 -0.000000641 43 1 -0.000001316 0.000001534 0.000001045 44 1 -0.000062617 -0.000096290 0.000039206 45 1 0.000096680 0.000052379 0.000012354 46 1 -0.000004543 -0.000004571 0.000005941 47 1 -0.000005202 0.000004169 -0.000002449 48 1 0.000007128 -0.000002602 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.030585052 RMS 0.005480924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122309 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314911 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56952 0.00000 0.00000 0.00000 0.00000 2.56952 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66523 -0.00000 0.00000 -0.00000 -0.00000 2.66523 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54930 0.00000 0.00000 0.00000 0.00000 2.54930 R9 2.73364 0.00000 0.00000 0.00000 0.00000 2.73364 R10 2.50684 0.00000 0.00000 0.00000 0.00000 2.50685 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50107 0.00000 0.00000 0.00000 0.00000 2.50107 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60598 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93007 0.00000 0.00000 0.00000 0.00000 2.93007 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R25 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63717 0.00000 0.00000 0.00000 0.00000 2.63717 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85566 -0.00001 0.00000 -0.00001 -0.00001 1.85564 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12194 0.00001 0.00000 0.00001 0.00001 2.12195 A5 2.24173 -0.00001 0.00000 -0.00001 -0.00001 2.24172 A6 1.77566 0.00000 0.00000 0.00000 0.00000 1.77566 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13677 -0.00000 0.00000 -0.00000 -0.00000 2.13677 A14 2.21373 0.00000 0.00000 0.00000 0.00000 2.21374 A15 1.96421 0.00001 0.00000 0.00001 0.00001 1.96422 A16 1.88119 -0.00001 0.00000 -0.00001 -0.00001 1.88118 A17 1.88187 0.00001 0.00000 0.00001 0.00001 1.88188 A18 1.93309 0.00000 0.00000 0.00000 0.00000 1.93310 A19 1.90930 -0.00001 0.00000 -0.00001 -0.00001 1.90929 A20 1.89212 -0.00000 0.00000 -0.00000 -0.00000 1.89212 A21 1.91492 0.00000 0.00000 0.00000 0.00000 1.91492 A22 1.92670 -0.00001 0.00000 -0.00001 -0.00001 1.92670 A23 1.86507 -0.00000 0.00000 -0.00000 -0.00000 1.86507 A24 1.90571 -0.00001 0.00000 -0.00001 -0.00001 1.90570 A25 1.92109 0.00001 0.00000 0.00001 0.00001 1.92110 A26 1.93014 0.00001 0.00000 0.00001 0.00001 1.93014 A27 1.93894 0.00000 0.00000 0.00001 0.00001 1.93894 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88122 0.00000 0.00000 0.00000 0.00000 1.88122 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88857 0.00000 0.00000 0.00000 0.00000 1.88857 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14094 0.00002 0.00000 0.00002 0.00002 2.14096 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08853 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07081 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09175 0.00003 0.00000 0.00004 0.00004 2.09178 A66 2.10474 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 A81 2.07864 0.00000 0.00000 0.00000 0.00000 2.07865 A82 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 A83 2.15058 0.00000 0.00000 0.00000 0.00000 2.15058 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D2 3.13819 -0.00001 0.00000 -0.00001 -0.00001 3.13818 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12081 -0.00000 0.00000 -0.00000 -0.00000 -3.12081 D5 1.24516 -0.00001 0.00000 -0.00001 -0.00001 1.24515 D6 -0.85586 0.00000 0.00000 0.00000 0.00000 -0.85586 D7 -2.95567 -0.00000 0.00000 -0.00000 -0.00000 -2.95567 D8 0.00810 0.00001 0.00000 0.00001 0.00001 0.00811 D9 3.05652 -0.00005 0.00000 -0.00005 -0.00005 3.05647 D10 -0.01000 -0.00001 0.00000 -0.00001 -0.00001 -0.01001 D11 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D12 -3.05022 0.00005 0.00000 0.00005 0.00005 -3.05017 D13 0.10909 0.00005 0.00000 0.00006 0.00006 0.10915 D14 -1.41466 0.00010 0.00000 0.00010 0.00010 -1.41456 D15 2.73188 0.00010 0.00000 0.00010 0.00010 2.73198 D16 0.69261 0.00010 0.00000 0.00010 0.00010 0.69272 D17 1.61488 0.00003 0.00000 0.00003 0.00003 1.61491 D18 -0.52176 0.00003 0.00000 0.00004 0.00004 -0.52173 D19 -2.56103 0.00003 0.00000 0.00004 0.00004 -2.56099 D20 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D21 3.12820 -0.00001 0.00000 -0.00001 -0.00001 3.12820 D22 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D23 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D24 0.00691 0.00000 0.00000 0.00000 0.00000 0.00691 D25 3.12982 0.00000 0.00000 0.00000 0.00000 3.12982 D26 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D27 3.14035 0.00001 0.00000 0.00001 0.00001 3.14036 D28 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D29 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D30 1.13881 0.00011 0.00000 0.00012 0.00012 1.13893 D31 -3.03066 0.00010 0.00000 0.00010 0.00010 -3.03055 D32 -0.90882 0.00010 0.00000 0.00011 0.00011 -0.90871 D33 -3.03726 0.00010 0.00000 0.00011 0.00011 -3.03715 D34 -0.92355 0.00009 0.00000 0.00010 0.00010 -0.92345 D35 1.19829 0.00010 0.00000 0.00010 0.00010 1.19839 D36 -0.95265 0.00010 0.00000 0.00010 0.00010 -0.95255 D37 1.16107 0.00009 0.00000 0.00009 0.00009 1.16116 D38 -3.00028 0.00009 0.00000 0.00010 0.00010 -3.00019 D39 -1.00636 -0.00000 0.00000 -0.00000 -0.00000 -1.00636 D40 1.13255 0.00000 0.00000 0.00000 0.00000 1.13255 D41 -3.09158 0.00000 0.00000 0.00000 0.00000 -3.09158 D42 -3.11290 0.00000 0.00000 0.00000 0.00000 -3.11289 D43 -0.97399 0.00001 0.00000 0.00001 0.00001 -0.97398 D44 1.08507 0.00000 0.00000 0.00001 0.00001 1.08508 D45 1.05394 -0.00000 0.00000 -0.00000 -0.00000 1.05394 D46 -3.09033 0.00000 0.00000 0.00000 0.00000 -3.09033 D47 -1.03127 -0.00000 0.00000 -0.00000 -0.00000 -1.03127 D48 -0.00526 0.00003 0.00000 0.00003 0.00003 -0.00523 D49 -3.11452 0.00003 0.00000 0.00003 0.00003 -3.11449 D50 2.07310 0.00004 0.00000 0.00004 0.00004 2.07314 D51 -1.03615 0.00003 0.00000 0.00004 0.00004 -1.03612 D52 -2.10287 0.00003 0.00000 0.00004 0.00004 -2.10284 D53 1.07106 0.00003 0.00000 0.00003 0.00003 1.07109 D54 1.01893 0.00000 0.00000 0.00000 0.00000 1.01893 D55 3.11534 -0.00000 0.00000 -0.00000 -0.00000 3.11534 D56 -1.07408 0.00000 0.00000 0.00000 0.00000 -1.07408 D57 -1.12160 0.00001 0.00000 0.00001 0.00001 -1.12159 D58 0.97481 0.00001 0.00000 0.00001 0.00001 0.97482 D59 3.06858 0.00001 0.00000 0.00001 0.00001 3.06859 D60 3.09041 0.00000 0.00000 0.00000 0.00000 3.09041 D61 -1.09636 0.00000 0.00000 0.00000 0.00000 -1.09636 D62 0.99740 0.00000 0.00000 0.00000 0.00000 0.99741 D63 2.27094 0.00003 0.00000 0.00003 0.00003 2.27097 D64 -0.87425 0.00002 0.00000 0.00002 0.00002 -0.87423 D65 -1.86427 0.00003 0.00000 0.00003 0.00003 -1.86424 D66 1.27372 0.00002 0.00000 0.00003 0.00003 1.27374 D67 0.21640 0.00003 0.00000 0.00003 0.00003 0.21643 D68 -2.92879 0.00003 0.00000 0.00003 0.00003 -2.92877 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D71 3.11544 0.00000 0.00000 0.00000 0.00000 3.11544 D72 -0.01727 0.00000 0.00000 0.00000 0.00000 -0.01727 D73 3.00824 0.00000 0.00000 0.00000 0.00000 3.00824 D74 -0.13412 0.00000 0.00000 0.00000 0.00000 -0.13412 D75 -0.14268 0.00000 0.00000 0.00000 0.00000 -0.14268 D76 2.99814 0.00000 0.00000 0.00000 0.00000 2.99814 D77 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.01589 0.00000 0.00000 0.00000 0.00000 -0.01589 D79 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D80 3.12646 0.00000 0.00000 0.00000 0.00000 3.12646 D81 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D82 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.12807 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14004 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D95 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D96 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11638 -0.00000 0.00000 -0.00001 -0.00001 -3.11638 D102 0.02268 -0.00001 0.00000 -0.00001 -0.00001 0.02267 D103 -0.00542 -0.00000 0.00000 -0.00000 -0.00000 -0.00542 D104 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D105 -0.00085 0.00001 0.00000 0.00001 0.00001 -0.00084 D106 3.11631 0.00000 0.00000 0.00000 0.00000 3.11631 D107 -3.11121 0.00001 0.00000 0.00001 0.00001 -3.11120 D108 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D109 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D116 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D117 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D118 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D121 3.11542 -0.00000 0.00000 -0.00001 -0.00001 3.11541 D122 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D123 -0.02113 -0.00000 0.00000 -0.00000 -0.00000 -0.02113 D124 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031539 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.391233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898923 8.115050 6.742082 2 9 0 -1.883059 10.882090 2.939221 3 9 0 2.409961 9.405891 -0.036408 4 8 0 1.159428 8.357609 4.469302 5 7 0 1.095800 11.267404 4.972234 6 7 0 2.332349 11.022123 5.479211 7 7 0 2.353355 12.880055 4.164033 8 7 0 -0.470485 7.313669 6.521948 9 7 0 3.593054 3.988155 12.070167 10 6 0 3.038242 12.019883 4.963492 11 6 0 1.133685 12.366904 4.191494 12 6 0 -0.006241 10.355705 5.188810 13 6 0 0.020221 9.149301 4.215145 14 6 0 -1.282444 8.306414 4.405890 15 6 0 -1.282894 7.080569 3.493327 16 6 0 -1.426993 7.885829 5.838628 17 6 0 -2.153701 7.392745 8.103896 18 6 0 -0.859136 7.029654 7.814234 19 6 0 2.829831 4.509962 11.342834 20 6 0 0.084323 6.386124 8.729508 21 6 0 -0.217581 6.225475 10.091580 22 6 0 0.675648 5.611080 10.950970 23 6 0 1.905970 5.141324 10.462584 24 6 0 2.220800 5.299046 9.104199 25 6 0 1.317688 5.914262 8.253521 26 6 0 0.134743 9.638957 2.781020 27 6 0 1.233009 9.285483 1.995183 28 6 0 1.337928 9.764701 0.698355 29 6 0 0.385394 10.597450 0.131059 30 6 0 -0.711545 10.961323 0.904791 31 6 0 -0.814109 10.481622 2.200411 32 1 0 4.091154 12.131871 5.183697 33 1 0 0.256459 12.752032 3.688856 34 1 0 0.998046 7.910670 5.320099 35 1 0 -2.133711 8.944089 4.149235 36 1 0 -2.704722 7.263007 9.024189 37 1 0 -1.158167 6.593747 10.488718 38 1 0 0.432637 5.494397 12.001602 39 1 0 3.170384 4.936314 8.725323 40 1 0 1.559069 6.030563 7.202606 41 1 0 1.999926 8.639761 2.403564 42 1 0 0.502842 10.952083 -0.886241 43 1 0 -1.484686 11.615214 0.518011 44 1 0 -0.933717 10.921511 5.078878 45 1 0 0.056892 9.993165 6.217424 46 1 0 -0.410721 6.455002 3.697606 47 1 0 -2.182989 6.482283 3.650735 48 1 0 -1.252374 7.381435 2.442936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811469 0.000000 3 F 8.706230 5.428034 0.000000 4 O 4.657743 4.239207 4.792093 0.000000 5 N 5.387718 3.627011 5.502613 2.953624 0.000000 6 N 6.116544 4.923497 5.748068 3.081443 1.358765 7 N 7.545730 4.841409 5.451306 4.687342 2.198927 8 N 2.566707 5.250231 7.462332 2.821309 4.526243 9 N 9.357645 12.684176 13.316183 9.098781 10.469212 10 C 7.325369 5.441640 5.676856 4.145650 2.083119 11 C 6.391063 3.587981 5.317108 4.018991 1.349034 12 C 3.975022 2.976605 5.834646 2.422574 1.446580 13 C 3.997060 2.872806 4.883892 1.410377 2.493274 14 C 2.847353 3.024229 5.880197 2.443231 3.839824 15 C 3.773077 3.888289 5.612783 2.923747 5.037354 16 C 1.742225 4.194298 7.179753 2.964322 4.306991 17 C 1.712196 6.238801 9.546953 5.011792 5.948071 18 C 2.547219 6.297256 8.829840 4.126334 5.464180 19 C 8.184265 11.551452 12.394900 8.052333 9.447455 20 C 3.979799 7.590238 9.558706 4.815803 6.242362 21 C 4.688201 8.695638 10.935958 6.168643 7.304363 22 C 6.063181 9.925656 11.752911 7.056167 8.241105 23 C 6.765514 10.193828 11.343252 6.842605 8.266146 24 C 6.302463 9.274642 10.022607 5.653635 7.345750 25 C 4.990764 7.947696 9.061316 4.507250 6.282691 26 C 5.216841 2.375275 3.628890 2.354172 2.894286 27 C 6.401236 3.626325 2.350974 2.643412 3.579060 28 C 7.562995 4.079803 1.348286 4.028872 4.536826 29 C 7.788111 3.621142 2.355150 4.943315 4.938673 30 C 6.852726 2.348963 3.612344 4.794330 4.461421 31 C 5.529365 1.359731 4.068807 3.681595 3.456618 32 H 8.211247 6.503141 6.124285 4.832228 3.124766 33 H 6.385939 2.938737 5.450856 4.553614 2.134402 34 H 4.153332 4.774797 5.737714 0.974503 3.376127 35 H 2.827669 2.298436 6.194984 3.360233 4.062618 36 H 2.443707 7.127392 10.622916 6.072627 6.848174 37 H 4.402486 8.712650 11.463768 6.686990 7.573311 38 H 6.754973 10.794278 12.811061 8.090844 9.120274 39 H 7.132608 9.714345 9.865257 5.819185 7.646716 40 H 4.942758 7.318607 8.032445 3.611898 5.710838 41 H 6.564813 4.515810 2.590087 2.247959 3.784179 42 H 8.821115 4.509055 2.598082 5.987006 5.896843 43 H 7.279441 2.560943 4.511847 5.763334 5.159455 44 H 3.808478 2.341140 6.296304 3.365477 2.061541 45 H 3.541105 3.911549 6.707626 2.635632 2.062404 46 H 4.267990 4.726736 5.532346 2.584723 5.201297 47 H 3.568602 4.467047 6.575538 3.919011 5.949302 48 H 4.661756 3.591469 4.863977 3.297858 5.197309 6 7 8 9 10 6 N 0.000000 7 N 2.276411 0.000000 8 N 4.764012 6.672218 0.000000 9 N 9.721460 11.962846 7.638987 0.000000 10 C 1.326566 1.359448 6.073582 10.738776 0.000000 11 C 2.214373 1.323508 5.791335 11.761183 2.084165 12 C 2.448968 3.604193 3.353620 10.042594 3.476943 13 C 3.232841 4.400529 2.988591 10.055045 4.231869 14 C 4.646915 5.847711 2.474374 10.057782 5.724430 15 C 5.705223 6.877950 3.144343 10.339250 6.725357 16 C 4.908988 6.483641 1.307364 8.900832 6.147730 17 C 6.339243 8.120755 2.311283 7.768381 7.630781 18 C 5.619405 7.607316 1.379028 6.869183 6.943967 19 C 8.777118 11.037240 6.480262 1.176353 9.855879 20 C 6.091841 8.256101 2.457940 5.405687 7.392412 21 C 7.126284 9.275180 3.740374 4.841626 8.394811 22 C 7.871734 10.085396 4.881461 3.521044 9.083199 23 C 7.720077 9.987985 5.088736 2.600072 8.878999 24 C 6.775440 9.049559 4.239073 3.521148 7.936203 25 C 5.900557 8.143635 2.855564 4.842930 7.145852 26 C 3.744710 4.164095 4.446100 11.409633 4.343075 27 C 4.045111 4.345116 5.223174 11.624836 4.421161 28 C 5.042477 4.769429 6.572074 12.952690 5.115497 29 C 5.707338 5.034683 7.235966 14.018351 5.693270 30 C 5.494934 4.868039 6.701936 13.849919 5.626234 31 C 4.576338 4.431831 5.369328 12.609531 4.984122 32 H 2.100539 2.149287 6.768643 10.676689 1.081506 33 H 3.241492 2.153870 6.175002 12.577153 3.146276 34 H 3.389222 5.279029 1.989329 8.227005 4.601653 35 H 5.102231 5.968737 3.324810 10.958936 6.072284 36 H 7.215947 8.986461 3.354935 7.724288 8.491099 37 H 7.542505 9.583846 4.089800 5.644837 8.808004 38 H 8.758210 10.939131 5.843970 3.501672 9.945157 39 H 6.948137 9.196517 4.874690 3.502233 8.021582 40 H 5.337014 7.535208 2.495745 5.657002 6.563043 41 H 3.904581 4.604808 4.982222 10.845215 4.365381 42 H 6.623517 5.713733 8.310637 15.030442 6.464350 43 H 6.287687 5.442780 7.455143 14.744754 6.354756 44 H 3.292047 3.934168 3.913255 10.837029 4.122644 45 H 2.604115 4.221883 2.747828 9.100504 3.816855 46 H 5.617574 7.009920 2.952590 9.602881 6.668261 47 H 6.658960 7.859605 3.444958 10.510480 7.723315 48 H 5.943384 6.796932 4.153828 11.299385 6.802778 11 12 13 14 15 11 C 0.000000 12 C 2.517736 0.000000 13 C 3.404899 1.550528 0.000000 14 C 4.729823 2.537962 1.563258 0.000000 15 C 5.854283 3.902695 2.549271 1.528223 0.000000 16 C 5.417579 2.922514 2.515251 1.500175 2.483877 17 C 7.131344 4.678509 4.788926 3.907573 4.702457 18 C 6.751431 4.322372 4.268444 3.664167 4.341935 19 C 10.758722 8.949191 8.956635 8.913195 9.226987 20 C 7.580532 5.319992 5.293271 4.924352 5.456109 21 C 8.622882 6.414096 6.567937 6.147464 6.738176 22 C 9.567731 7.495260 7.636749 7.344183 7.849314 23 C 9.598542 7.658917 7.658356 7.541043 7.905699 24 C 8.675892 6.771985 6.600747 6.587191 6.850663 25 C 7.626959 5.556227 5.334545 5.223729 5.548220 26 C 3.229399 2.516159 1.519735 2.534618 3.010386 27 C 3.785341 3.588923 2.533304 3.619058 3.665494 28 C 4.360642 4.724433 3.805638 4.768518 4.678156 29 C 4.491997 5.078648 4.348591 5.128811 5.143587 30 C 4.022804 4.383725 3.844132 4.430819 4.699703 31 C 3.363421 3.098231 2.555453 3.132890 3.668590 32 H 3.128311 4.465807 5.138707 6.641886 7.566597 33 H 1.081893 2.839235 3.648625 4.758768 5.879909 34 H 4.598932 2.646512 1.926466 2.488579 3.037902 35 H 4.732160 2.756721 2.164690 1.094147 2.151002 36 H 8.008625 5.617536 5.840404 4.943709 5.713607 37 H 8.845166 6.600628 6.875840 6.320560 7.013419 38 H 10.426918 8.380875 8.611464 8.279118 8.823250 39 H 8.939654 7.208860 6.929248 7.059940 7.197451 40 H 7.028298 5.021197 4.584703 4.590786 4.789365 41 H 4.223584 3.837547 2.731426 3.859323 3.794150 42 H 5.308773 6.125445 5.432042 6.180085 6.112126 43 H 4.573333 5.058510 4.691937 5.109272 5.427359 44 H 2.674091 1.091986 2.190151 2.722729 4.169980 45 H 3.301290 1.092460 2.173148 2.814357 4.207012 46 H 6.130228 4.195566 2.777193 2.165477 1.092589 47 H 6.776541 4.701841 3.505093 2.169953 1.092197 48 H 5.797037 4.235441 2.808126 2.170179 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429542 0.000000 18 C 2.226772 1.375368 0.000000 19 C 7.733906 6.605812 5.692832 0.000000 20 C 3.590317 2.532475 1.463548 4.229335 0.000000 21 C 4.723034 3.010311 2.498920 3.714208 1.404349 22 C 5.977593 4.391512 3.769221 2.450821 2.425954 23 C 6.326288 5.207038 4.269117 1.423719 2.805616 24 C 5.537309 4.951812 3.760986 2.450522 2.426245 25 C 4.153559 3.776088 2.485082 3.715170 1.403712 26 C 3.855054 6.214133 5.755823 10.338024 6.779968 27 C 4.879212 7.236618 6.582339 10.617628 7.421381 28 C 6.131669 8.524065 7.933682 11.964238 8.802598 29 C 6.573734 8.960093 8.562079 12.989868 9.579104 30 C 5.857753 8.163435 7.951113 12.771614 9.099013 31 C 4.511141 6.796087 6.590381 11.511859 7.759471 32 H 6.993407 8.365710 7.580087 9.880253 7.851183 33 H 5.579916 7.350062 7.142052 11.538515 8.121735 34 H 2.479980 4.236895 3.232030 7.154969 3.844892 35 H 2.115045 4.248107 4.326872 9.800311 5.695767 36 H 3.488308 1.080460 2.219151 6.602018 2.938457 37 H 4.833744 2.704971 2.726225 4.579934 2.163726 38 H 6.867271 5.048266 4.643247 2.673879 3.409267 39 H 6.178067 5.896279 4.631326 2.673783 3.409654 40 H 3.770811 4.056171 2.687003 4.590049 2.152377 41 H 4.910382 7.162503 6.327877 9.882030 6.983264 42 H 7.638720 10.027396 9.640472 14.016635 10.652969 43 H 6.497738 8.707610 8.640228 13.648313 9.860722 44 H 3.167950 4.805339 4.757551 9.721594 5.910435 45 H 2.605046 3.899703 3.488740 8.001532 4.395686 46 H 2.768402 4.830396 4.180661 8.528415 5.056663 47 H 2.707093 4.545376 4.403059 9.390783 5.562723 48 H 3.437388 5.732276 5.397150 10.203820 6.503721 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404595 0.000000 24 C 2.789066 2.428049 1.403283 0.000000 25 C 2.415029 2.789331 2.413187 1.384831 0.000000 26 C 8.075908 9.124936 9.075923 7.947896 6.724654 27 C 8.776076 9.696289 9.451128 8.210087 7.109085 28 C 10.157678 11.081846 10.818431 9.559276 8.479789 29 C 10.894481 11.917156 11.782269 10.581070 9.422091 30 C 10.347432 11.466260 11.492396 10.387026 9.142999 31 C 8.985610 10.124912 10.206915 9.150522 7.876895 32 H 8.805568 9.351355 9.028257 8.096669 7.468239 33 H 9.155083 10.193489 10.321199 9.419743 8.289600 34 H 5.204292 6.090875 5.910901 4.757638 3.562692 35 H 6.809838 8.078679 8.404667 7.536563 6.159316 36 H 2.898563 4.227085 5.275320 5.303235 4.311939 37 H 1.085378 2.131240 3.391040 3.874346 3.404066 38 H 2.146029 1.084664 2.159618 3.410371 3.873979 39 H 3.873873 3.410648 2.158436 1.084819 2.147431 40 H 3.397153 3.873840 3.396843 2.142210 1.084533 41 H 8.357733 9.164320 8.786107 7.490505 6.489667 42 H 11.973821 12.987522 12.826906 11.606769 10.467992 43 H 11.059298 12.229607 12.341083 11.284823 10.009608 44 H 6.905997 8.079121 8.393967 7.600414 6.341902 45 H 5.411091 6.480122 6.706775 5.920364 4.729983 46 H 6.401006 7.382661 7.270332 6.123102 4.902668 47 H 6.738937 7.888234 8.057236 7.108704 5.810596 48 H 7.804409 8.901577 8.905503 7.795621 6.520791 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408519 1.386514 0.000000 29 C 2.829104 2.432008 1.386584 0.000000 30 C 2.446444 2.789029 2.382197 1.390806 0.000000 31 C 1.395532 2.379823 2.720554 2.394670 1.385375 32 H 5.257439 5.141744 5.770792 6.451065 6.537976 33 H 3.245030 3.979842 4.363121 4.161342 3.448868 34 H 3.190485 3.605605 4.991340 5.875395 5.632418 35 H 2.738747 4.011395 4.963291 5.022473 4.076543 36 H 7.258433 8.306808 9.587544 9.987746 9.141931 37 H 8.387701 9.225145 10.589460 11.211303 10.541672 38 H 10.113617 10.730394 12.116866 12.921036 12.423190 39 H 8.164846 8.243997 9.544812 10.661426 10.608054 40 H 5.882145 6.149640 7.503197 8.499455 8.314478 41 H 2.149366 1.082541 2.147434 3.406397 3.871440 42 H 3.912620 3.407829 2.148997 1.083724 2.163936 43 H 3.413114 3.872408 3.379952 2.163972 1.083937 44 H 2.840194 4.108584 5.068290 5.130885 4.180185 45 H 3.455488 4.439750 5.670395 6.125105 5.454530 46 H 3.357861 3.689406 4.796602 5.523942 5.310107 47 H 4.011592 4.718879 5.646917 5.993272 5.455928 48 H 2.671105 3.162754 3.928509 4.286002 3.933698 31 32 33 34 35 31 C 0.000000 32 H 5.973685 0.000000 33 H 2.918278 4.162214 0.000000 34 H 4.430141 5.234927 5.162334 0.000000 35 H 2.811276 7.069725 4.519436 3.499540 0.000000 36 H 7.778036 9.199953 8.207543 5.277332 5.188185 37 H 9.161331 9.293516 9.282444 5.753100 6.831167 38 H 11.067526 10.194343 11.036577 7.127450 8.952440 39 H 9.444633 8.072606 9.743839 5.016113 8.070704 40 H 7.103932 6.907489 7.695542 2.719077 5.607881 41 H 3.369349 4.929219 4.647841 3.168835 4.497437 42 H 3.388674 7.149267 4.922605 6.929219 6.028223 43 H 2.136627 7.288727 3.791860 6.553446 4.554331 44 H 2.914341 5.169650 2.588336 3.585396 2.492875 45 H 4.139279 4.681658 3.747643 2.455147 3.190096 46 H 4.314856 7.396092 6.332281 2.595394 3.060754 47 H 4.469002 8.580949 6.727712 3.866012 2.512253 48 H 3.140391 7.657134 5.715961 3.690873 2.475903 36 37 38 39 40 36 H 0.000000 37 H 2.232619 0.000000 38 H 4.672900 2.455207 0.000000 39 H 6.326111 4.959132 4.305893 0.000000 40 H 4.797603 4.301056 4.958496 2.472323 0.000000 41 H 8.237829 8.917928 10.221156 7.419577 5.480243 42 H 11.050536 12.294053 13.995991 11.648494 9.527141 43 H 9.632510 11.168561 13.153455 11.560162 9.226948 44 H 5.664502 6.931544 8.901943 8.121748 5.886049 45 H 4.791472 5.592528 7.337357 6.446326 4.350785 46 H 5.855578 6.833530 8.401807 6.356780 4.042925 47 H 5.454882 6.915251 8.806498 7.536582 5.179077 48 H 6.740640 8.084797 9.887784 8.062741 5.690652 41 42 43 44 45 41 H 0.000000 42 H 4.290794 0.000000 43 H 4.954912 2.522287 0.000000 44 H 4.579295 6.135738 4.646105 0.000000 45 H 4.489165 7.181953 6.122974 1.771841 0.000000 46 H 3.501276 6.486138 6.155568 4.704374 4.368837 47 H 4.868975 6.912087 6.053806 4.827735 4.891958 48 H 3.487462 5.187844 4.656629 4.425141 4.773057 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2398935 0.0702597 0.0646396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5565476640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000531 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3072 1678. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2316 856. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977927 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009391 -0.000035270 0.000011793 2 9 0.000003986 0.000007810 0.000005963 3 9 -0.000003667 -0.000000963 -0.000000832 4 8 -0.000057146 -0.000060594 0.000074969 5 7 -0.000126184 0.000184224 0.000133060 6 7 0.000034558 -0.000065387 -0.000114320 7 7 0.000002633 -0.000010812 -0.000013892 8 7 0.000012798 0.000026023 0.000003620 9 7 -0.010062946 0.006882308 -0.009587538 10 6 0.000004150 -0.000013371 -0.000019352 11 6 -0.000003038 0.000002587 -0.000006834 12 6 0.000016493 -0.000055403 -0.000079244 13 6 0.000030545 -0.000014986 0.000002564 14 6 -0.000035736 0.000018238 -0.000086415 15 6 -0.000022167 -0.000002360 0.000002305 16 6 0.000021622 0.000006345 0.000012162 17 6 -0.000016289 0.000004907 0.000000131 18 6 0.000025634 -0.000011784 0.000002528 19 6 0.009795652 -0.006694441 0.009324921 20 6 -0.000041824 0.000028315 -0.000037213 21 6 0.000030942 -0.000033550 0.000075075 22 6 -0.000193136 0.000078662 0.000065725 23 6 0.000336232 -0.000230217 0.000322898 24 6 0.000042642 0.000030335 -0.000218759 25 6 0.000075066 -0.000034862 0.000023757 26 6 0.000105300 0.000006358 0.000010665 27 6 -0.000023965 -0.000038270 -0.000014776 28 6 -0.000002151 -0.000000687 -0.000000912 29 6 -0.000002580 -0.000000228 0.000000126 30 6 -0.000003539 -0.000001677 -0.000000018 31 6 0.000014301 0.000020590 0.000006538 32 1 -0.000000735 0.000002050 0.000000871 33 1 -0.000007806 0.000012974 0.000022629 34 1 0.000006765 0.000011383 0.000001704 35 1 0.000009567 0.000018656 0.000009991 36 1 0.000000957 0.000004316 0.000003579 37 1 0.000008747 -0.000006098 0.000006824 38 1 0.000003586 0.000002110 -0.000007694 39 1 -0.000006250 0.000002342 -0.000000131 40 1 0.000006849 -0.000004736 0.000004248 41 1 0.000001804 0.000005135 0.000001144 42 1 -0.000003356 -0.000000944 -0.000000410 43 1 -0.000001227 0.000001340 0.000001336 44 1 -0.000062619 -0.000096032 0.000039240 45 1 0.000098095 0.000055049 0.000013535 46 1 -0.000005166 -0.000003828 0.000005731 47 1 -0.000004269 0.000003715 -0.000003862 48 1 0.000006260 0.000000729 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062946 RMS 0.001804374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510680 RMS 0.000962719 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 Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316174 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56952 0.00000 0.00000 0.00000 0.00000 2.56952 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66523 0.00000 0.00000 0.00000 0.00000 2.66523 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54930 0.00000 0.00000 0.00000 0.00000 2.54931 R9 2.73364 -0.00000 0.00000 -0.00001 -0.00001 2.73363 R10 2.50685 0.00000 0.00000 0.00000 0.00000 2.50685 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50107 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60598 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93007 0.00000 0.00000 0.00001 0.00001 2.93008 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R25 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63717 -0.00000 0.00000 -0.00001 -0.00001 2.63717 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85564 0.00000 0.00000 0.00000 0.00000 1.85565 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12195 0.00001 0.00000 0.00002 0.00002 2.12197 A5 2.24172 -0.00001 0.00000 -0.00004 -0.00004 2.24168 A6 1.77566 -0.00000 0.00000 -0.00000 -0.00000 1.77565 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13677 -0.00000 0.00000 -0.00001 -0.00001 2.13676 A14 2.21374 0.00000 0.00000 0.00001 0.00001 2.21375 A15 1.96422 0.00000 0.00000 0.00001 0.00001 1.96423 A16 1.88118 -0.00001 0.00000 -0.00003 -0.00003 1.88115 A17 1.88188 0.00001 0.00000 0.00003 0.00003 1.88191 A18 1.93310 0.00000 0.00000 0.00001 0.00001 1.93310 A19 1.90929 -0.00001 0.00000 -0.00002 -0.00002 1.90927 A20 1.89212 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A21 1.91492 0.00000 0.00000 0.00000 0.00000 1.91492 A22 1.92670 0.00000 0.00000 0.00001 0.00001 1.92670 A23 1.86507 -0.00000 0.00000 -0.00000 -0.00000 1.86507 A24 1.90570 -0.00000 0.00000 -0.00001 -0.00001 1.90568 A25 1.92110 0.00001 0.00000 0.00003 0.00003 1.92112 A26 1.93014 -0.00001 0.00000 -0.00002 -0.00002 1.93013 A27 1.93894 0.00000 0.00000 0.00001 0.00001 1.93895 A28 1.92622 0.00001 0.00000 0.00002 0.00002 1.92624 A29 1.88122 -0.00000 0.00000 -0.00001 -0.00001 1.88121 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88857 -0.00000 0.00000 -0.00001 -0.00001 1.88856 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A39 1.98741 0.00000 0.00000 0.00001 0.00001 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031854 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-8.504168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898349 8.114466 6.742697 2 9 0 -1.882651 10.881982 2.940097 3 9 0 2.409779 9.405594 -0.036281 4 8 0 1.159920 8.357296 4.469616 5 7 0 1.096014 11.267297 4.972473 6 7 0 2.332898 11.022121 5.478682 7 7 0 2.352847 12.880261 4.163777 8 7 0 -0.469839 7.313290 6.522423 9 7 0 3.576198 4.000050 12.053699 10 6 0 3.038334 12.020072 4.962704 11 6 0 1.133276 12.366916 4.191866 12 6 0 -0.005726 10.355322 5.189379 13 6 0 0.020668 9.148980 4.215626 14 6 0 -1.281970 8.306061 4.406455 15 6 0 -1.282496 7.080256 3.493839 16 6 0 -1.426405 7.885401 5.839183 17 6 0 -2.153061 7.392172 8.104433 18 6 0 -0.858465 7.029201 7.814693 19 6 0 2.830136 4.510066 11.342692 20 6 0 0.085006 6.385739 8.729890 21 6 0 -0.216989 6.225036 10.092039 22 6 0 0.676123 5.610761 10.951416 23 6 0 1.906707 5.141056 10.462885 24 6 0 2.221634 5.298864 9.104253 25 6 0 1.318480 5.913994 8.253767 26 6 0 0.135019 9.638699 2.781510 27 6 0 1.233139 9.285182 1.995488 28 6 0 1.337888 9.764448 0.698664 29 6 0 0.385325 10.597290 0.131554 30 6 0 -0.711465 10.961211 0.905475 31 6 0 -0.813859 10.481457 2.201087 32 1 0 4.091354 12.132195 5.182318 33 1 0 0.255693 12.751972 3.689798 34 1 0 0.998653 7.910323 5.320409 35 1 0 -2.133265 8.943746 4.149908 36 1 0 -2.704044 7.262355 9.024740 37 1 0 -1.157613 6.593223 10.489141 38 1 0 0.433091 5.494034 12.002024 39 1 0 3.171230 4.936242 8.725340 40 1 0 1.559805 6.030381 7.202856 41 1 0 2.000077 8.639392 2.403723 42 1 0 0.502639 10.951960 -0.885748 43 1 0 -1.484616 11.615182 0.518849 44 1 0 -0.933361 10.920935 5.079805 45 1 0 0.057826 9.992712 6.217943 46 1 0 -0.410309 6.454678 3.698024 47 1 0 -2.182579 6.481965 3.651288 48 1 0 -1.252054 7.381174 2.443463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811502 0.000000 3 F 8.706192 5.428030 0.000000 4 O 4.657832 4.239187 4.792097 0.000000 5 N 5.387854 3.626495 5.502684 2.953820 0.000000 6 N 6.117036 4.922896 5.747511 3.081458 1.358765 7 N 7.545773 4.840450 5.451334 4.687625 2.198925 8 N 2.566722 5.250206 7.462341 2.821361 4.526413 9 N 9.330323 12.657716 13.294663 9.074266 10.445476 10 C 7.325730 5.440798 5.676305 4.145781 2.083115 11 C 6.390936 3.587167 5.317529 4.019316 1.349035 12 C 3.975109 2.976489 5.834739 2.422580 1.446575 13 C 3.997119 2.872785 4.883894 1.410379 2.493282 14 C 2.847352 3.024300 5.880127 2.443244 3.839806 15 C 3.773015 3.888437 5.612650 2.923759 5.037358 16 C 1.742248 4.194324 7.179719 2.964367 4.307088 17 C 1.712159 6.238771 9.546969 5.011906 5.948299 18 C 2.547175 6.297188 8.829862 4.126409 5.464400 19 C 8.183349 11.550554 12.394512 8.051706 9.447065 20 C 3.979678 7.590098 9.558758 4.815850 6.242591 21 C 4.688041 8.695508 10.936121 6.168797 7.304679 22 C 6.062896 9.925439 11.753119 7.056291 8.241388 23 C 6.765318 10.193616 11.343362 6.842599 8.266358 24 C 6.302284 9.274330 10.022475 5.653415 7.345803 25 C 4.990696 7.947530 9.061297 4.507179 6.282852 26 C 5.216858 2.375268 3.628887 2.354170 2.894161 27 C 6.401230 3.626321 2.350972 2.643415 3.579109 28 C 7.562967 4.079801 1.348285 4.028874 4.536794 29 C 7.788076 3.621143 2.355149 4.943314 4.938470 30 C 6.852706 2.348966 3.612342 4.794326 4.461070 31 C 5.529373 1.359733 4.068801 3.681588 3.456261 32 H 8.211752 6.502256 6.123383 4.832299 3.124763 33 H 6.385501 2.937929 5.451789 4.554000 2.134398 34 H 4.153456 4.774783 5.737703 0.974495 3.376361 35 H 2.827651 2.298523 6.194896 3.360238 4.062480 36 H 2.443680 7.127361 10.622936 6.072748 6.848422 37 H 4.402293 8.712474 11.463866 6.687121 7.573601 38 H 6.754678 10.794034 12.811260 8.090965 9.120560 39 H 7.132445 9.714041 9.865137 5.818949 7.646751 40 H 4.942701 7.318446 8.032411 3.611792 5.710954 41 H 6.564816 4.515804 2.590086 2.247967 3.784401 42 H 8.821069 4.509057 2.598082 5.987005 5.896634 43 H 7.279418 2.560948 4.511847 5.763328 5.159016 44 H 3.808235 2.341158 6.296601 3.365472 2.061517 45 H 3.541489 3.911589 6.707586 2.635496 2.062425 46 H 4.267935 4.726867 5.532254 2.584750 5.201398 47 H 3.568500 4.467203 6.575373 3.919034 5.949295 48 H 4.661697 3.591652 4.863788 3.297838 5.197237 6 7 8 9 10 6 N 0.000000 7 N 2.276414 0.000000 8 N 4.764469 6.672476 0.000000 9 N 9.699801 11.941760 7.612030 0.000000 10 C 1.326566 1.359449 6.074026 10.718781 0.000000 11 C 2.214376 1.323506 5.791425 11.738004 2.084164 12 C 2.448976 3.604171 3.353560 10.016913 3.476935 13 C 3.232704 4.400479 2.988589 10.029390 4.231738 14 C 4.646927 5.847572 2.474363 10.031146 5.724362 15 C 5.705170 6.877834 3.144365 10.313379 6.725244 16 C 4.909311 6.483699 1.307343 8.873681 6.147976 17 C 6.339947 8.121028 2.311323 7.741292 7.631415 18 C 5.620068 7.607669 1.379021 6.841869 6.944615 19 C 8.777284 11.037427 6.479421 1.149894 9.856357 20 C 6.092571 8.256593 2.457868 5.378442 7.393210 21 C 7.127203 9.275796 3.740373 4.815282 8.395811 22 C 7.872645 10.086084 4.881374 3.495691 9.084271 23 C 7.720806 9.988649 5.088596 2.572895 8.879945 24 C 6.775900 9.050034 4.238843 3.495854 7.936880 25 C 5.901110 8.144128 2.855462 4.816634 7.146550 26 C 3.744231 4.163791 4.446101 11.384620 4.342555 27 C 4.044634 4.345092 5.223182 11.601299 4.420715 28 C 5.041860 4.769218 6.572079 12.929622 5.114821 29 C 5.706601 5.034076 7.235963 13.994385 5.692344 30 C 5.494186 4.867165 6.701926 13.824787 5.625237 31 C 4.575699 4.431077 5.369318 12.583927 4.983297 32 H 2.100539 2.149287 6.769211 10.658943 1.081506 33 H 3.241492 2.153874 6.174902 12.552957 3.146277 34 H 3.389476 5.279387 1.989411 8.201901 4.601987 35 H 5.102146 5.968379 3.324785 10.931972 6.072055 36 H 7.216728 8.986768 3.354975 7.697966 8.491814 37 H 7.543441 9.584384 4.089790 5.619729 8.808982 38 H 8.759167 10.939832 5.843886 3.480486 9.946279 39 H 6.948490 9.197013 4.874484 3.481153 8.022203 40 H 5.337407 7.535634 2.495656 5.631942 6.563591 41 H 3.904297 4.605129 4.982240 10.822647 4.365244 42 H 6.622744 5.713084 8.310634 15.006836 6.463359 43 H 6.286897 5.441696 7.455129 14.719200 6.353649 44 H 3.292080 3.934111 3.912941 10.810642 4.122641 45 H 2.604255 4.221926 2.747807 9.074524 3.816967 46 H 5.617603 7.009999 2.952624 9.577825 6.668296 47 H 6.658973 7.859449 3.444996 10.484461 7.723236 48 H 5.943142 6.796673 4.153840 11.273893 6.802454 11 12 13 14 15 11 C 0.000000 12 C 2.517711 0.000000 13 C 3.404934 1.550533 0.000000 14 C 4.729694 2.537960 1.563264 0.000000 15 C 5.854226 3.902698 2.549280 1.528223 0.000000 16 C 5.417526 2.922513 2.515271 1.500175 2.483869 17 C 7.131358 4.678551 4.788976 3.907561 4.702420 18 C 6.751526 4.322328 4.268445 3.664126 4.341910 19 C 10.758426 8.948318 8.955876 8.912373 9.226273 20 C 7.580700 5.319872 5.293224 4.924262 5.456065 21 C 8.623106 6.414045 6.567965 6.147416 6.738171 22 C 9.567974 7.495121 7.636719 7.344065 7.849271 23 C 9.598798 7.658709 7.658253 7.540906 7.905638 24 C 8.676026 6.771642 6.600479 6.586941 6.850477 25 C 7.627158 5.556022 5.334420 5.223614 5.548167 26 C 3.229363 2.516186 1.519733 2.534606 3.010380 27 C 3.785648 3.589000 2.533307 3.619007 3.665402 28 C 4.360867 4.724505 3.805639 4.768465 4.678066 29 C 4.491897 5.078687 4.348588 5.128779 5.143551 30 C 4.022367 4.383721 3.844126 4.430819 4.699736 31 C 3.362958 3.098205 2.555445 3.132910 3.668651 32 H 3.128309 4.465803 5.138536 6.641828 7.566459 33 H 1.081893 2.839192 3.648737 4.758584 5.879862 34 H 4.599233 2.646500 1.926466 2.488607 3.037928 35 H 4.731822 2.756713 2.164686 1.094148 2.151006 36 H 8.008636 5.617594 5.840462 4.943701 5.713565 37 H 8.845302 6.600584 6.875844 6.320471 7.013347 38 H 10.427144 8.380740 8.611429 8.278985 8.823182 39 H 8.939830 7.208502 6.928977 7.059706 7.197297 40 H 7.028489 5.020965 4.584555 4.590672 4.789334 41 H 4.224125 3.837647 2.731434 3.859258 3.794014 42 H 5.308669 6.125486 5.432039 6.180050 6.112085 43 H 4.572692 5.058480 4.691928 5.109288 5.427428 44 H 2.674001 1.091985 2.190161 2.722590 4.169892 45 H 3.301276 1.092460 2.173140 2.814487 4.207089 46 H 6.130342 4.195575 2.777214 2.165477 1.092589 47 H 6.776412 4.701841 3.505102 2.169954 1.092196 48 H 5.796925 4.235439 2.808117 2.170173 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226719 1.375382 0.000000 19 C 7.733023 6.604931 5.691976 0.000000 20 C 3.590200 2.532400 1.463477 4.228549 0.000000 21 C 4.722953 3.010176 2.498895 3.713519 1.404449 22 C 5.977419 4.391244 3.769080 2.450387 2.425940 23 C 6.326111 5.206874 4.268979 1.423001 2.805548 24 C 5.537062 4.951721 3.760857 2.450119 2.426237 25 C 4.153439 3.776096 2.485067 3.714509 1.403814 26 C 3.855056 6.214154 5.755817 10.337329 6.779932 27 C 4.879195 7.236645 6.582355 10.617078 7.421398 28 C 6.131644 8.524073 7.933688 11.963723 8.802612 29 C 6.573715 8.960077 8.562062 12.989266 9.579078 30 C 5.857749 8.163408 7.951076 12.770894 9.098945 31 C 4.511148 6.796075 6.590344 11.511088 7.759390 32 H 6.993740 8.366558 7.580941 9.881181 7.852252 33 H 5.579678 7.349731 7.141863 11.537918 8.121612 34 H 2.480051 4.237047 3.232138 7.154298 3.844954 35 H 2.115040 4.248063 4.326806 9.799439 5.695644 36 H 3.488313 1.080463 2.219175 6.601148 2.938400 37 H 4.833641 2.704823 2.726213 4.579327 2.163819 38 H 6.867093 5.048002 4.643123 2.673713 3.409275 39 H 6.177839 5.896202 4.631220 2.673668 3.409669 40 H 3.770697 4.056192 2.687009 4.589482 2.152474 41 H 4.910362 7.162555 6.327920 9.881573 6.983326 42 H 7.638697 10.027372 9.640453 14.016062 10.652948 43 H 6.497738 8.707567 8.640175 13.647540 9.860628 44 H 3.167683 4.805019 4.757186 9.720438 5.910009 45 H 2.605218 3.899958 3.488782 8.000510 4.395552 46 H 2.768390 4.830375 4.180656 8.527775 5.056656 47 H 2.707086 4.545311 4.403032 9.390069 5.562679 48 H 3.437377 5.732235 5.397121 10.203128 6.503675 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789337 2.428558 1.403554 0.000000 25 C 2.415296 2.789602 2.413223 1.384702 0.000000 26 C 8.075942 9.124935 9.075858 7.947655 6.724552 27 C 8.776189 9.696405 9.451152 8.209896 7.109025 28 C 10.157784 11.081966 10.818471 9.559099 8.479738 29 C 10.894524 11.917191 11.782253 10.580864 9.422016 30 C 10.347407 11.466196 11.492307 10.386781 9.142892 31 C 8.985572 10.124820 10.206795 9.150257 7.876771 32 H 8.806913 9.352829 9.029568 8.097645 7.469180 33 H 9.154945 10.193368 10.321172 9.419664 8.289587 34 H 5.204463 6.090998 5.910877 4.757403 3.562613 35 H 6.809730 8.078488 8.404493 7.536302 6.159188 36 H 2.898379 4.226745 5.275149 5.303200 4.311980 37 H 1.085368 2.131084 3.391096 3.874608 3.404303 38 H 2.145928 1.084651 2.159881 3.410873 3.874236 39 H 3.874131 3.411150 2.158711 1.084805 2.147339 40 H 3.397391 3.874103 3.396915 2.142066 1.084527 41 H 8.357912 9.164524 8.786191 7.490348 6.489636 42 H 11.973867 12.987570 12.826905 11.606575 10.467924 43 H 11.059228 12.229486 12.340957 11.284562 10.009488 44 H 6.905589 8.078626 8.393482 7.599860 6.341473 45 H 5.411056 6.479935 6.706449 5.919887 4.729669 46 H 6.401058 7.382698 7.270317 6.122936 4.902637 47 H 6.738904 7.888159 8.057180 7.108562 5.810578 48 H 7.804405 8.901545 8.905449 7.795425 6.520728 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408516 1.386514 0.000000 29 C 2.829102 2.432009 1.386585 0.000000 30 C 2.446443 2.789030 2.382197 1.390805 0.000000 31 C 1.395529 2.379821 2.720550 2.394666 1.385373 32 H 5.256804 5.141086 5.769831 6.449868 6.536793 33 H 3.245307 3.980543 4.363866 4.161797 3.448866 34 H 3.190478 3.605595 4.991331 5.875387 5.632412 35 H 2.738719 4.011331 4.963218 5.022417 4.076521 36 H 7.258458 8.306842 9.587556 9.987730 9.141902 37 H 8.387693 9.225208 10.589505 11.211281 10.541585 38 H 10.113603 10.730500 12.116973 12.921051 12.423101 39 H 8.164607 8.243809 9.544645 10.661234 10.607822 40 H 5.882030 6.149562 7.503133 8.499375 8.314371 41 H 2.149367 1.082541 2.147434 3.406398 3.871441 42 H 3.912618 3.407830 2.148997 1.083724 2.163935 43 H 3.413113 3.872410 3.379952 2.163973 1.083937 44 H 2.840375 4.108822 5.068572 5.131166 4.180418 45 H 3.455482 4.439716 5.670370 6.125104 5.454550 46 H 3.357882 3.689350 4.796554 5.523946 5.310167 47 H 4.011576 4.718774 5.646802 5.993209 5.455943 48 H 2.671080 3.162611 3.928374 4.285947 3.933740 31 32 33 34 35 31 C 0.000000 32 H 5.972754 0.000000 33 H 2.918122 4.162215 0.000000 34 H 4.430135 5.235272 5.162600 0.000000 35 H 2.811279 7.069509 4.519004 3.499563 0.000000 36 H 7.778024 9.200924 8.207164 5.277490 5.188146 37 H 9.161243 9.294850 9.282170 5.753262 6.831012 38 H 11.067413 10.195904 11.036404 7.127573 8.952229 39 H 9.444376 8.073498 9.743853 5.015856 8.070461 40 H 7.103805 6.908216 7.695587 2.718949 5.607758 41 H 3.369347 4.928864 4.648675 3.168824 4.497366 42 H 3.388671 7.147955 4.923073 6.929211 6.028162 43 H 2.136626 7.287434 3.791555 6.553440 4.554328 44 H 2.914522 5.169664 2.588177 3.585297 2.492741 45 H 4.139304 4.681801 3.747557 2.455008 3.190294 46 H 4.314931 7.396100 6.332420 2.595421 3.060758 47 H 4.469051 8.580874 6.727528 3.866058 2.512254 48 H 3.140465 7.656732 5.715954 3.690867 2.475908 36 37 38 39 40 36 H 0.000000 37 H 2.232411 0.000000 38 H 4.672557 2.455070 0.000000 39 H 6.326081 4.959381 4.306413 0.000000 40 H 4.797649 4.301258 4.958746 2.472204 0.000000 41 H 8.237891 8.918059 10.221355 7.419418 5.480187 42 H 11.050511 12.294028 13.996016 11.648316 9.527070 43 H 9.632461 11.168425 13.153302 11.559915 9.226833 44 H 5.664190 6.931111 8.901436 8.121216 5.885639 45 H 4.791752 5.592580 7.337201 6.445791 4.350409 46 H 5.855550 6.833515 8.401819 6.356648 4.042923 47 H 5.454807 6.915140 8.806391 7.536481 5.179093 48 H 6.740594 8.084721 9.887724 8.062575 5.690608 41 42 43 44 45 41 H 0.000000 42 H 4.290794 0.000000 43 H 4.954913 2.522288 0.000000 44 H 4.579510 6.136032 4.646308 0.000000 45 H 4.489107 7.181953 6.123007 1.771838 0.000000 46 H 3.501164 6.486138 6.155656 4.704292 4.368848 47 H 4.868832 6.912015 6.053862 4.827594 4.892083 48 H 3.487269 5.187785 4.656721 4.425130 4.773114 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400590 0.0703078 0.0646912 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4440812238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000497 0.000199 -0.000278 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3494 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2203 1152. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903357 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010405 -0.000003209 -0.000065733 2 9 0.000003559 0.000010456 0.000004693 3 9 -0.000000998 -0.000001652 -0.000003059 4 8 -0.000049777 -0.000054534 0.000063992 5 7 -0.000124917 0.000185071 0.000130191 6 7 0.000032308 -0.000064231 -0.000115215 7 7 0.000006757 -0.000009114 -0.000013772 8 7 0.000001078 0.000032735 0.000027772 9 7 0.030584173 -0.020905831 0.029123286 10 6 0.000004876 -0.000011130 -0.000020698 11 6 -0.000003865 0.000000503 -0.000003641 12 6 0.000013921 -0.000058924 -0.000077321 13 6 0.000020785 -0.000022071 0.000002247 14 6 -0.000034039 0.000013329 -0.000082380 15 6 -0.000019792 0.000006661 -0.000001588 16 6 -0.000046839 0.000041275 -0.000011628 17 6 0.000051228 -0.000024072 0.000000804 18 6 -0.000075934 0.000024676 -0.000009606 19 6 -0.029747824 0.020339821 -0.028334223 20 6 0.000133503 -0.000082057 0.000115394 21 6 -0.000089120 0.000095511 -0.000228875 22 6 0.000597924 -0.000235457 -0.000199032 23 6 -0.001013376 0.000697151 -0.000984145 24 6 -0.000122160 -0.000090744 0.000661828 25 6 -0.000218891 0.000119711 -0.000070131 26 6 0.000109191 0.000007659 0.000014535 27 6 -0.000024823 -0.000036624 -0.000016485 28 6 -0.000005104 0.000000244 0.000000201 29 6 -0.000001160 -0.000000748 -0.000000835 30 6 -0.000004763 -0.000001223 0.000000279 31 6 0.000014829 0.000019561 0.000006150 32 1 -0.000000414 0.000002261 0.000000693 33 1 -0.000007621 0.000012498 0.000022450 34 1 -0.000005508 0.000003375 0.000016153 35 1 0.000009732 0.000018787 0.000007163 36 1 0.000007862 0.000001366 -0.000000315 37 1 -0.000019622 0.000013604 -0.000017811 38 1 0.000001453 -0.000004652 0.000023969 39 1 0.000023284 -0.000009249 -0.000005399 40 1 -0.000018226 0.000010896 -0.000014965 41 1 0.000001716 0.000004860 0.000002287 42 1 -0.000003271 -0.000000921 -0.000000642 43 1 -0.000001333 0.000001524 0.000001046 44 1 -0.000062904 -0.000096809 0.000039430 45 1 0.000097168 0.000052699 0.000012401 46 1 -0.000004496 -0.000004510 0.000005858 47 1 -0.000005161 0.000004121 -0.000002365 48 1 0.000006991 -0.000002593 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.030584173 RMS 0.005480922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122301 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314913 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56952 0.00000 0.00000 0.00000 0.00000 2.56952 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66523 -0.00000 0.00000 -0.00000 -0.00000 2.66523 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R9 2.73363 0.00000 0.00000 0.00000 0.00000 2.73363 R10 2.50685 0.00000 0.00000 0.00000 0.00000 2.50685 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50106 0.00000 0.00000 0.00000 0.00000 2.50107 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93008 0.00000 0.00000 0.00000 0.00000 2.93008 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R25 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65383 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63717 0.00000 0.00000 0.00000 0.00000 2.63717 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85565 -0.00001 0.00000 -0.00001 -0.00001 1.85563 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A4 2.12197 0.00001 0.00000 0.00001 0.00001 2.12197 A5 2.24168 -0.00001 0.00000 -0.00001 -0.00001 2.24167 A6 1.77565 0.00000 0.00000 0.00000 0.00000 1.77565 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13676 -0.00000 0.00000 -0.00000 -0.00000 2.13675 A14 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A15 1.96423 0.00001 0.00000 0.00001 0.00001 1.96423 A16 1.88115 -0.00001 0.00000 -0.00001 -0.00001 1.88114 A17 1.88191 0.00001 0.00000 0.00001 0.00001 1.88193 A18 1.93310 0.00000 0.00000 0.00000 0.00000 1.93310 A19 1.90927 -0.00001 0.00000 -0.00001 -0.00001 1.90926 A20 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A21 1.91492 0.00000 0.00000 0.00000 0.00000 1.91493 A22 1.92670 -0.00001 0.00000 -0.00001 -0.00001 1.92670 A23 1.86507 -0.00000 0.00000 -0.00000 -0.00000 1.86507 A24 1.90568 -0.00001 0.00000 -0.00001 -0.00001 1.90568 A25 1.92112 0.00001 0.00000 0.00001 0.00001 1.92113 A26 1.93013 0.00001 0.00000 0.00001 0.00001 1.93013 A27 1.93895 0.00000 0.00000 0.00001 0.00001 1.93895 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88121 0.00000 0.00000 0.00000 0.00000 1.88121 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A32 1.88856 0.00000 0.00000 0.00000 0.00000 1.88857 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14094 0.00002 0.00000 0.00002 0.00002 2.14096 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08854 0.00001 0.00000 0.00001 0.00001 2.08854 A47 2.20323 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08922 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09174 0.00003 0.00000 0.00004 0.00004 2.09178 A66 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07864 0.00000 0.00000 0.00000 0.00000 2.07864 A82 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 A83 2.15058 0.00000 0.00000 0.00000 0.00000 2.15058 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D2 3.13817 -0.00001 0.00000 -0.00001 -0.00001 3.13816 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12082 -0.00000 0.00000 -0.00000 -0.00000 -3.12082 D5 1.24511 -0.00001 0.00000 -0.00001 -0.00001 1.24510 D6 -0.85588 0.00000 0.00000 0.00000 0.00000 -0.85588 D7 -2.95568 -0.00000 0.00000 -0.00000 -0.00000 -2.95568 D8 0.00813 0.00001 0.00000 0.00001 0.00001 0.00813 D9 3.05631 -0.00005 0.00000 -0.00005 -0.00005 3.05626 D10 -0.01003 -0.00001 0.00000 -0.00001 -0.00001 -0.01004 D11 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D12 -3.05000 0.00005 0.00000 0.00005 0.00005 -3.04995 D13 0.10932 0.00005 0.00000 0.00006 0.00006 0.10937 D14 -1.41425 0.00010 0.00000 0.00010 0.00010 -1.41414 D15 2.73230 0.00010 0.00000 0.00010 0.00010 2.73241 D16 0.69304 0.00010 0.00000 0.00010 0.00010 0.69314 D17 1.61502 0.00003 0.00000 0.00004 0.00004 1.61506 D18 -0.52162 0.00003 0.00000 0.00004 0.00004 -0.52158 D19 -2.56088 0.00003 0.00000 0.00004 0.00004 -2.56085 D20 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D21 3.12818 -0.00001 0.00000 -0.00001 -0.00001 3.12817 D22 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D23 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D24 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D25 3.12983 0.00000 0.00000 0.00000 0.00000 3.12983 D26 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D27 3.14038 0.00001 0.00000 0.00001 0.00001 3.14038 D28 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D29 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D30 1.13926 0.00011 0.00000 0.00012 0.00012 1.13938 D31 -3.03022 0.00010 0.00000 0.00011 0.00011 -3.03011 D32 -0.90839 0.00010 0.00000 0.00011 0.00011 -0.90828 D33 -3.03684 0.00010 0.00000 0.00011 0.00011 -3.03673 D34 -0.92313 0.00009 0.00000 0.00010 0.00010 -0.92304 D35 1.19869 0.00010 0.00000 0.00010 0.00010 1.19880 D36 -0.95225 0.00010 0.00000 0.00010 0.00010 -0.95215 D37 1.16146 0.00009 0.00000 0.00009 0.00009 1.16155 D38 -2.99990 0.00009 0.00000 0.00010 0.00010 -2.99980 D39 -1.00635 -0.00000 0.00000 -0.00000 -0.00000 -1.00635 D40 1.13257 0.00000 0.00000 0.00000 0.00000 1.13257 D41 -3.09157 0.00000 0.00000 0.00000 0.00000 -3.09157 D42 -3.11287 0.00000 0.00000 0.00000 0.00000 -3.11287 D43 -0.97395 0.00001 0.00000 0.00001 0.00001 -0.97395 D44 1.08510 0.00001 0.00000 0.00001 0.00001 1.08510 D45 1.05395 -0.00000 0.00000 -0.00000 -0.00000 1.05395 D46 -3.09032 0.00000 0.00000 0.00000 0.00000 -3.09032 D47 -1.03127 -0.00000 0.00000 -0.00000 -0.00000 -1.03127 D48 -0.00513 0.00003 0.00000 0.00003 0.00003 -0.00510 D49 -3.11439 0.00003 0.00000 0.00003 0.00003 -3.11437 D50 2.07325 0.00004 0.00000 0.00004 0.00004 2.07329 D51 -1.03601 0.00003 0.00000 0.00004 0.00004 -1.03598 D52 -2.10273 0.00003 0.00000 0.00004 0.00004 -2.10270 D53 1.07119 0.00003 0.00000 0.00003 0.00003 1.07122 D54 1.01895 0.00000 0.00000 0.00000 0.00000 1.01896 D55 3.11537 -0.00000 0.00000 -0.00000 -0.00000 3.11537 D56 -1.07405 0.00000 0.00000 0.00000 0.00000 -1.07405 D57 -1.12159 0.00001 0.00000 0.00001 0.00001 -1.12157 D58 0.97483 0.00001 0.00000 0.00001 0.00001 0.97484 D59 3.06859 0.00001 0.00000 0.00001 0.00001 3.06861 D60 3.09043 0.00000 0.00000 0.00000 0.00000 3.09043 D61 -1.09634 0.00000 0.00000 0.00000 0.00000 -1.09634 D62 0.99742 0.00000 0.00000 0.00000 0.00000 0.99743 D63 2.27106 0.00003 0.00000 0.00003 0.00003 2.27108 D64 -0.87417 0.00002 0.00000 0.00002 0.00002 -0.87414 D65 -1.86414 0.00003 0.00000 0.00003 0.00003 -1.86411 D66 1.27382 0.00002 0.00000 0.00002 0.00002 1.27384 D67 0.21653 0.00003 0.00000 0.00003 0.00003 0.21656 D68 -2.92869 0.00003 0.00000 0.00003 0.00003 -2.92866 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.11545 0.00000 0.00000 0.00000 0.00000 3.11545 D72 -0.01727 0.00000 0.00000 0.00000 0.00000 -0.01727 D73 3.00825 0.00000 0.00000 0.00000 0.00000 3.00826 D74 -0.13410 0.00000 0.00000 0.00000 0.00000 -0.13410 D75 -0.14267 0.00000 0.00000 0.00000 0.00000 -0.14266 D76 2.99816 0.00000 0.00000 0.00000 0.00000 2.99816 D77 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.01588 0.00000 0.00000 0.00000 0.00000 -0.01588 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12646 0.00000 0.00000 0.00000 0.00000 3.12647 D81 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D82 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D95 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11640 -0.00001 0.00000 -0.00001 -0.00001 -3.11640 D102 0.02265 -0.00001 0.00000 -0.00001 -0.00001 0.02265 D103 -0.00543 -0.00000 0.00000 -0.00000 -0.00000 -0.00543 D104 3.13362 -0.00000 0.00000 -0.00000 -0.00000 3.13362 D105 -0.00081 0.00001 0.00000 0.00001 0.00001 -0.00080 D106 3.11632 0.00000 0.00000 0.00000 0.00000 3.11633 D107 -3.11118 0.00001 0.00000 0.00001 0.00001 -3.11117 D108 0.00595 0.00000 0.00000 0.00000 0.00000 0.00596 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D112 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13779 D113 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D116 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D117 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D118 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D121 3.11540 -0.00001 0.00000 -0.00001 -0.00001 3.11539 D122 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D123 -0.02114 -0.00000 0.00000 -0.00000 -0.00000 -0.02115 D124 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031536 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.380614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898929 8.114957 6.742054 2 9 0 -1.882598 10.882492 2.939523 3 9 0 2.409944 9.405549 -0.036423 4 8 0 1.159532 8.357450 4.469358 5 7 0 1.095742 11.267544 4.972135 6 7 0 2.332643 11.022300 5.478270 7 7 0 2.352599 12.880489 4.163432 8 7 0 -0.470460 7.313642 6.522011 9 7 0 3.592886 3.988054 12.070331 10 6 0 3.038091 12.020245 4.962294 11 6 0 1.133009 12.367186 4.191562 12 6 0 -0.006015 10.355578 5.189005 13 6 0 0.020381 9.149240 4.215248 14 6 0 -1.282346 8.306440 4.405945 15 6 0 -1.282894 7.080631 3.493336 16 6 0 -1.426946 7.885812 5.838668 17 6 0 -2.153761 7.392609 8.103875 18 6 0 -0.859171 7.029563 7.814265 19 6 0 2.829685 4.509860 11.342974 20 6 0 0.084257 6.386025 8.729565 21 6 0 -0.217722 6.225300 10.091612 22 6 0 0.675479 5.610904 10.951028 23 6 0 1.905851 5.141220 10.462696 24 6 0 2.220755 5.299014 9.104337 25 6 0 1.317669 5.914232 8.253631 26 6 0 0.134931 9.638948 2.781143 27 6 0 1.233085 9.285293 1.995231 28 6 0 1.338023 9.764540 0.698414 29 6 0 0.385620 10.597496 0.131205 30 6 0 -0.711202 10.961558 0.905016 31 6 0 -0.813784 10.481823 2.200621 32 1 0 4.091127 12.132321 5.181861 33 1 0 0.255414 12.752290 3.689551 34 1 0 0.998121 7.910497 5.320142 35 1 0 -2.133560 8.944198 4.149310 36 1 0 -2.704824 7.262827 9.024136 37 1 0 -1.158348 6.593514 10.488711 38 1 0 0.432410 5.494165 12.001640 39 1 0 3.170376 4.936337 8.725500 40 1 0 1.559110 6.030588 7.202737 41 1 0 1.999904 8.639412 2.403546 42 1 0 0.503079 10.952146 -0.886088 43 1 0 -1.484231 11.615625 0.518310 44 1 0 -0.933634 10.921212 5.079408 45 1 0 0.057494 9.992953 6.217566 46 1 0 -0.410785 6.454972 3.697611 47 1 0 -2.183049 6.482425 3.650700 48 1 0 -1.252319 7.381534 2.442957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811593 0.000000 3 F 8.706177 5.428032 0.000000 4 O 4.657796 4.239196 4.792088 0.000000 5 N 5.387840 3.626332 5.502709 2.953896 0.000000 6 N 6.117118 4.922706 5.747321 3.081479 1.358764 7 N 7.545737 4.840128 5.451356 4.687737 2.198928 8 N 2.566707 5.250242 7.462297 2.821311 4.526416 9 N 9.357645 12.684079 13.316235 9.098771 10.469532 10 C 7.325778 5.440521 5.676123 4.145845 2.083117 11 C 6.390853 3.586894 5.317680 4.019435 1.349036 12 C 3.975084 2.976470 5.834768 2.422583 1.446576 13 C 3.997107 2.872798 4.883893 1.410379 2.493289 14 C 2.847352 3.024358 5.880110 2.443234 3.839793 15 C 3.773006 3.888509 5.612619 2.923753 5.037360 16 C 1.742226 4.194371 7.179695 2.964341 4.307081 17 C 1.712196 6.238857 9.546925 5.011840 5.948292 18 C 2.547219 6.297267 8.829821 4.126361 5.464419 19 C 8.184266 11.551365 12.394944 8.052326 9.447774 20 C 3.979799 7.590212 9.558708 4.815818 6.242645 21 C 4.688198 8.695609 10.935982 6.168682 7.304687 22 C 6.063179 9.925604 11.752948 7.056194 8.241442 23 C 6.765515 10.193756 11.343285 6.842603 8.266461 24 C 6.302465 9.274570 10.022620 5.653605 7.346025 25 C 4.990767 7.947645 9.061311 4.507222 6.282946 26 C 5.216864 2.375270 3.628890 2.354170 2.894120 27 C 6.401215 3.626322 2.350974 2.643408 3.579125 28 C 7.562967 4.079802 1.348287 4.028868 4.536784 29 C 7.788106 3.621144 2.355149 4.943311 4.938405 30 C 6.852759 2.348966 3.612344 4.794326 4.460956 31 C 5.529422 1.359733 4.068803 3.681590 3.456145 32 H 8.211839 6.501964 6.123084 4.832345 3.124765 33 H 6.385336 2.937650 5.452115 4.554135 2.134395 34 H 4.153389 4.774792 5.737702 0.974502 3.376448 35 H 2.827677 2.298597 6.194888 3.360232 4.062434 36 H 2.443706 7.127450 10.622892 6.072681 6.848414 37 H 4.402482 8.712640 11.463799 6.687051 7.573644 38 H 6.754970 10.794225 12.811110 8.090883 9.120628 39 H 7.132611 9.714259 9.865263 5.819128 7.646963 40 H 4.942765 7.318559 8.032416 3.611829 5.711041 41 H 6.564775 4.515805 2.590087 2.247955 3.784472 42 H 8.821103 4.509058 2.598082 5.987001 5.896567 43 H 7.279494 2.560947 4.511848 5.763330 5.158874 44 H 3.808129 2.341183 6.296704 3.365469 2.061510 45 H 3.541524 3.911624 6.707567 2.635449 2.062435 46 H 4.267909 4.726929 5.532217 2.584746 5.201430 47 H 3.568489 4.467285 6.575342 3.919027 5.949288 48 H 4.661702 3.591731 4.863758 3.297839 5.197230 6 7 8 9 10 6 N 0.000000 7 N 2.276414 0.000000 8 N 4.764549 6.672507 0.000000 9 N 9.722351 11.963811 7.638991 0.000000 10 C 1.326568 1.359449 6.074105 10.740022 0.000000 11 C 2.214375 1.323507 5.791409 11.761627 2.084162 12 C 2.448982 3.604170 3.353504 10.042415 3.476938 13 C 3.232666 4.400471 2.988562 10.054997 4.231704 14 C 4.646926 5.847526 2.474377 10.057791 5.724338 15 C 5.705157 6.877804 3.144395 10.339348 6.725216 16 C 4.909374 6.483685 1.307364 8.900835 6.148018 17 C 6.340053 8.121034 2.311283 7.768380 7.631505 18 C 5.620187 7.607719 1.379028 6.869184 6.944732 19 C 8.778023 11.038155 6.480265 1.176353 9.857098 20 C 6.092718 8.256695 2.457942 5.405688 7.393369 21 C 7.127306 9.275851 3.740376 4.841626 8.395928 22 C 7.872769 10.086182 4.881464 3.521043 9.084411 23 C 7.720994 9.988823 5.088739 2.600072 8.880167 24 C 6.776199 9.050341 4.239076 3.521149 7.937222 25 C 5.901285 8.144295 2.855567 4.842930 7.146757 26 C 3.744074 4.163696 4.446082 11.409605 4.342388 27 C 4.044475 4.345094 5.223142 11.624847 4.420574 28 C 5.041651 4.769156 6.572046 12.952710 5.114597 29 C 5.706352 5.033877 7.235950 14.018346 5.692033 30 C 5.493936 4.866873 6.701932 13.849881 5.624902 31 C 4.575489 4.430825 5.369325 12.609479 4.983024 32 H 2.100541 2.149286 6.769323 10.678406 1.081506 33 H 3.241489 2.153876 6.174837 12.577282 3.146276 34 H 3.389583 5.279528 1.989336 8.226993 4.602125 35 H 5.102118 5.968267 3.324804 10.958929 6.071983 36 H 7.216846 8.986774 3.354935 7.724286 8.491917 37 H 7.543585 9.584464 4.089802 5.644836 8.809131 38 H 8.759311 10.939946 5.843972 3.501671 9.946441 39 H 6.948759 9.197325 4.874693 3.502235 8.022529 40 H 5.337539 7.535790 2.495750 5.657002 6.563760 41 H 3.904202 4.605250 4.982180 10.845251 4.365209 42 H 6.622482 5.712870 8.310621 15.030445 6.463025 43 H 6.286633 5.441329 7.455147 14.744699 6.353276 44 H 3.292093 3.934096 3.912824 10.836562 4.122644 45 H 2.604307 4.221948 2.747750 9.100147 3.817012 46 H 5.617617 7.010032 2.952645 9.602995 6.668315 47 H 6.658975 7.859404 3.445042 10.510638 7.723214 48 H 5.943084 6.796615 4.153865 11.299472 6.802376 11 12 13 14 15 11 C 0.000000 12 C 2.517705 0.000000 13 C 3.404950 1.550533 0.000000 14 C 4.729647 2.537946 1.563258 0.000000 15 C 5.854210 3.902691 2.549279 1.528223 0.000000 16 C 5.417476 2.922474 2.515253 1.500177 2.483878 17 C 7.131302 4.678510 4.788952 3.907574 4.702426 18 C 6.751517 4.322296 4.268439 3.664169 4.341956 19 C 10.759135 8.949019 8.956590 8.913203 9.227079 20 C 7.580742 5.319875 5.293250 4.924356 5.456159 21 C 8.623099 6.414013 6.567935 6.147468 6.738207 22 C 9.568023 7.495150 7.636734 7.344189 7.849363 23 C 9.598905 7.658758 7.658317 7.541050 7.905782 24 C 8.676266 6.771792 6.600687 6.587200 6.850769 25 C 7.627262 5.556044 5.334489 5.223737 5.548318 26 C 3.229354 2.516193 1.519734 2.534607 3.010387 27 C 3.785756 3.589022 2.533305 3.618990 3.665379 28 C 4.360949 4.724529 3.805639 4.768456 4.678050 29 C 4.491870 5.078705 4.348592 5.128787 5.143559 30 C 4.022225 4.383728 3.844132 4.430843 4.699769 31 C 3.362804 3.098205 2.555451 3.132937 3.668689 32 H 3.128308 4.465808 5.138490 6.641808 7.566425 33 H 1.081893 2.839178 3.648776 4.758519 5.879848 34 H 4.599344 2.646490 1.926461 2.488585 3.037915 35 H 4.731713 2.756702 2.164683 1.094149 2.151004 36 H 8.008572 5.617553 5.840437 4.943709 5.713566 37 H 8.845320 6.600596 6.875862 6.320564 7.013420 38 H 10.427204 8.380785 8.611460 8.279122 8.823287 39 H 8.940077 7.208636 6.929170 7.059949 7.197580 40 H 7.028599 5.020983 4.584622 4.590797 4.789492 41 H 4.224311 3.837671 2.731427 3.859227 3.793969 42 H 5.308641 6.125506 5.432043 6.180058 6.112093 43 H 4.572480 5.058481 4.691936 5.109322 5.427475 44 H 2.673973 1.091985 2.190161 2.722533 4.169853 45 H 3.301274 1.092460 2.173134 2.814510 4.207100 46 H 6.130380 4.195572 2.777216 2.165477 1.092589 47 H 6.776370 4.701827 3.505099 2.169952 1.092197 48 H 5.796907 4.235445 2.808124 2.170178 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226772 1.375368 0.000000 19 C 7.733909 6.605812 5.692833 0.000000 20 C 3.590318 2.532474 1.463548 4.229335 0.000000 21 C 4.723034 3.010308 2.498920 3.714207 1.404349 22 C 5.977594 4.391510 3.769221 2.450821 2.425955 23 C 6.326290 5.207037 4.269118 1.423719 2.805616 24 C 5.537312 4.951813 3.760987 2.450522 2.426245 25 C 4.153563 3.776090 2.485084 3.715171 1.403712 26 C 3.855049 6.214147 5.755819 10.337998 6.779956 27 C 4.879172 7.236609 6.582326 10.617636 7.421376 28 C 6.131629 8.524051 7.933668 11.964254 8.802594 29 C 6.573717 8.960090 8.562072 12.989863 9.579097 30 C 5.857766 8.163452 7.951114 12.771580 9.099002 31 C 4.511167 6.796115 6.590384 11.511813 7.759456 32 H 6.993809 8.366699 7.581104 9.881926 7.852460 33 H 5.579574 7.349595 7.141790 11.538604 8.121598 34 H 2.480005 4.236949 3.232063 7.154961 3.844909 35 H 2.115045 4.248107 4.326868 9.800304 5.695761 36 H 3.488308 1.080460 2.219151 6.602017 2.938456 37 H 4.833744 2.704966 2.726225 4.579933 2.163727 38 H 6.867271 5.048262 4.643247 2.673878 3.409267 39 H 6.178071 5.896280 4.631327 2.673784 3.409654 40 H 3.770818 4.056176 2.687006 4.590048 2.152378 41 H 4.910323 7.162485 6.327859 9.882060 6.983263 42 H 7.638700 10.027389 9.640463 14.016637 10.652965 43 H 6.497768 8.707636 8.640233 13.648264 9.860709 44 H 3.167568 4.804908 4.757092 9.721125 5.909964 45 H 2.605220 3.899948 3.488754 8.001197 4.395542 46 H 2.768394 4.830351 4.180675 8.528521 5.056716 47 H 2.707100 4.545333 4.403100 9.390931 5.562808 48 H 3.437388 5.732251 5.397166 10.203900 6.503761 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789066 2.428049 1.403283 0.000000 25 C 2.415029 2.789331 2.413187 1.384831 0.000000 26 C 8.075909 9.124931 9.075900 7.947859 6.724619 27 C 8.776092 9.696307 9.451133 8.210073 7.109063 28 C 10.157692 11.081866 10.818442 9.559271 8.479775 29 C 10.894486 11.917160 11.782264 10.581055 9.422075 30 C 10.347425 11.466244 11.492369 10.386993 9.142974 31 C 8.985600 10.124890 10.206877 9.150476 7.876859 32 H 8.807084 9.353011 9.029847 8.098036 7.469435 33 H 9.154880 10.193375 10.321230 9.419860 8.289647 34 H 5.204333 6.090903 5.910898 4.757604 3.562659 35 H 6.809830 8.078671 8.404660 7.536558 6.159312 36 H 2.898558 4.227081 5.275319 5.303236 4.311941 37 H 1.085378 2.131240 3.391039 3.874346 3.404066 38 H 2.146029 1.084664 2.159618 3.410371 3.873979 39 H 3.873873 3.410648 2.158436 1.084818 2.147431 40 H 3.397153 3.873839 3.396842 2.142208 1.084533 41 H 8.357760 9.164355 8.786130 7.490502 6.489649 42 H 11.973826 12.987529 12.826906 11.606760 10.467980 43 H 11.059283 12.229580 12.341044 11.284783 10.009581 44 H 6.905527 8.078647 8.393495 7.599956 6.341444 45 H 5.411024 6.479963 6.706479 5.919983 4.729648 46 H 6.401036 7.382715 7.270427 6.123228 4.902782 47 H 6.738988 7.888316 8.057370 7.108874 5.810752 48 H 7.804434 8.901619 8.905574 7.795711 6.520870 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408518 1.386514 0.000000 29 C 2.829104 2.432009 1.386584 0.000000 30 C 2.446445 2.789029 2.382196 1.390806 0.000000 31 C 1.395530 2.379820 2.720550 2.394667 1.385374 32 H 5.256600 5.140874 5.769511 6.449465 6.536395 33 H 3.245400 3.980782 4.364125 4.161961 3.448870 34 H 3.190479 3.605594 4.991330 5.875389 5.632415 35 H 2.738724 4.011321 4.963217 5.022432 4.076553 36 H 7.258452 8.306804 9.587534 9.987747 9.141950 37 H 8.387720 9.225173 10.589484 11.211317 10.541677 38 H 10.113619 10.730422 12.116895 12.921046 12.423177 39 H 8.164794 8.243970 9.544798 10.661403 10.608012 40 H 5.882094 6.149594 7.503165 8.499429 8.314449 41 H 2.149366 1.082541 2.147434 3.406397 3.871440 42 H 3.912621 3.407830 2.148997 1.083724 2.163936 43 H 3.413114 3.872409 3.379952 2.163973 1.083937 44 H 2.840433 4.108899 5.068671 5.131271 4.180509 45 H 3.455477 4.439698 5.670358 6.125107 5.454565 46 H 3.357889 3.689326 4.796535 5.523950 5.310194 47 H 4.011583 4.718752 5.646788 5.993223 5.455983 48 H 2.671095 3.162593 3.928361 4.285960 3.933782 31 32 33 34 35 31 C 0.000000 32 H 5.972444 0.000000 33 H 2.918068 4.162215 0.000000 34 H 4.430139 5.235418 5.162693 0.000000 35 H 2.811314 7.069442 4.518865 3.499544 0.000000 36 H 7.778067 9.201086 8.207009 5.277390 5.188187 37 H 9.161337 9.295053 9.282123 5.753165 6.831161 38 H 11.067507 10.196112 11.036418 7.127490 8.952431 39 H 9.444575 8.073868 9.744070 5.016052 8.070700 40 H 7.103892 6.908414 7.695671 2.718994 5.607882 41 H 3.369346 4.928759 4.648958 3.168819 4.497344 42 H 3.388673 7.147510 4.923244 6.929213 6.028180 43 H 2.136627 7.286995 3.791457 6.553445 4.554372 44 H 2.914592 5.169672 2.588124 3.585253 2.492687 45 H 4.139320 4.681856 3.747529 2.454949 3.190343 46 H 4.314964 7.396113 6.332463 2.595414 3.060756 47 H 4.469094 8.580854 6.727468 3.866041 2.512248 48 H 3.140514 7.656630 5.715966 3.690864 2.475912 36 37 38 39 40 36 H 0.000000 37 H 2.232610 0.000000 38 H 4.672894 2.455206 0.000000 39 H 6.326113 4.959132 4.305893 0.000000 40 H 4.797608 4.301057 4.958496 2.472321 0.000000 41 H 8.237818 8.917967 10.221205 7.419560 5.480190 42 H 11.050532 12.294066 13.996003 11.648479 9.527120 43 H 9.632537 11.168558 13.153428 11.560113 9.226923 44 H 5.664077 6.931091 8.901473 8.121306 5.885618 45 H 4.791745 5.592596 7.337245 6.445862 4.350373 46 H 5.855520 6.833526 8.401847 6.356936 4.043079 47 H 5.454822 6.915254 8.806559 7.536786 5.179273 48 H 6.740606 8.084798 9.887816 8.062851 5.690755 41 42 43 44 45 41 H 0.000000 42 H 4.290794 0.000000 43 H 4.954912 2.522289 0.000000 44 H 4.579573 6.136142 4.646394 0.000000 45 H 4.489073 7.181957 6.123031 1.771837 0.000000 46 H 3.501114 6.486141 6.155695 4.704257 4.368841 47 H 4.868786 6.912029 6.053921 4.827533 4.892100 48 H 3.487229 5.187797 4.656777 4.425127 4.773132 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399059 0.0702570 0.0646389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5659026146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000530 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3588 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2893 2408. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28977986 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009265 -0.000034980 0.000011897 2 9 0.000004291 0.000008279 0.000006177 3 9 -0.000003665 -0.000000940 -0.000000827 4 8 -0.000057352 -0.000060881 0.000075118 5 7 -0.000125502 0.000182516 0.000129769 6 7 0.000034449 -0.000065249 -0.000114237 7 7 0.000002615 -0.000010727 -0.000013684 8 7 0.000012748 0.000025800 0.000003523 9 7 -0.010062647 0.006882272 -0.009587880 10 6 0.000004077 -0.000013189 -0.000019157 11 6 -0.000003581 0.000003801 -0.000005366 12 6 0.000016312 -0.000054907 -0.000077516 13 6 0.000030454 -0.000015059 0.000002607 14 6 -0.000036087 0.000018709 -0.000086568 15 6 -0.000021756 -0.000002573 0.000002601 16 6 0.000021319 0.000006505 0.000012199 17 6 -0.000016258 0.000004981 0.000000169 18 6 0.000025612 -0.000011831 0.000002513 19 6 0.009795370 -0.006694448 0.009325227 20 6 -0.000041822 0.000028305 -0.000037213 21 6 0.000030961 -0.000033518 0.000075087 22 6 -0.000193136 0.000078637 0.000065713 23 6 0.000336239 -0.000230198 0.000322907 24 6 0.000042649 0.000030324 -0.000218768 25 6 0.000075033 -0.000034951 0.000023736 26 6 0.000105698 0.000006643 0.000010796 27 6 -0.000023894 -0.000038126 -0.000014713 28 6 -0.000002178 -0.000000710 -0.000000923 29 6 -0.000002621 -0.000000281 0.000000104 30 6 -0.000003576 -0.000001703 -0.000000027 31 6 0.000014149 0.000020306 0.000006393 32 1 -0.000000710 0.000001996 0.000000801 33 1 -0.000007772 0.000012594 0.000022266 34 1 0.000006719 0.000011332 0.000001665 35 1 0.000009565 0.000018372 0.000009261 36 1 0.000000933 0.000004231 0.000003557 37 1 0.000008798 -0.000006010 0.000006844 38 1 0.000003595 0.000002101 -0.000007697 39 1 -0.000006239 0.000002353 -0.000000135 40 1 0.000006860 -0.000004707 0.000004249 41 1 0.000001773 0.000005092 0.000001118 42 1 -0.000003372 -0.000000945 -0.000000411 43 1 -0.000001245 0.000001330 0.000001337 44 1 -0.000062911 -0.000096552 0.000039468 45 1 0.000098591 0.000055367 0.000013580 46 1 -0.000005119 -0.000003767 0.000005648 47 1 -0.000004228 0.000003667 -0.000003779 48 1 0.000006125 0.000000738 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062647 RMS 0.001804371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510685 RMS 0.000962721 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 Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316192 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56952 0.00000 0.00000 0.00000 0.00000 2.56953 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66523 0.00000 0.00000 0.00000 0.00000 2.66523 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R9 2.73363 -0.00000 0.00000 -0.00001 -0.00001 2.73362 R10 2.50685 0.00000 0.00000 0.00000 0.00000 2.50685 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50107 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93008 0.00000 0.00000 0.00001 0.00001 2.93009 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R25 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R26 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65383 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63717 -0.00000 0.00000 -0.00001 -0.00001 2.63716 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85563 0.00000 0.00000 0.00000 0.00000 1.85564 A3 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12197 0.00001 0.00000 0.00002 0.00002 2.12199 A5 2.24167 -0.00001 0.00000 -0.00004 -0.00004 2.24163 A6 1.77565 -0.00000 0.00000 -0.00000 -0.00000 1.77565 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02244 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13675 -0.00000 0.00000 -0.00001 -0.00001 2.13674 A14 2.21375 0.00000 0.00000 0.00001 0.00001 2.21376 A15 1.96423 0.00000 0.00000 0.00001 0.00001 1.96424 A16 1.88114 -0.00001 0.00000 -0.00003 -0.00003 1.88111 A17 1.88193 0.00001 0.00000 0.00003 0.00003 1.88196 A18 1.93310 0.00000 0.00000 0.00001 0.00001 1.93311 A19 1.90926 -0.00001 0.00000 -0.00002 -0.00002 1.90925 A20 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A21 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A22 1.92670 0.00000 0.00000 0.00001 0.00001 1.92671 A23 1.86507 -0.00000 0.00000 -0.00000 -0.00000 1.86506 A24 1.90568 -0.00000 0.00000 -0.00001 -0.00001 1.90566 A25 1.92113 0.00001 0.00000 0.00003 0.00003 1.92116 A26 1.93013 -0.00001 0.00000 -0.00002 -0.00002 1.93011 A27 1.93895 0.00000 0.00000 0.00001 0.00001 1.93896 A28 1.92622 0.00001 0.00000 0.00002 0.00002 1.92624 A29 1.88121 -0.00000 0.00000 -0.00001 -0.00001 1.88120 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90412 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88857 -0.00000 0.00000 -0.00001 -0.00001 1.88856 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88839 0.00000 0.00000 0.00000 0.00000 1.88840 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98742 A40 2.14096 -0.00001 0.00000 -0.00003 -0.00003 2.14093 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08854 -0.00000 0.00000 -0.00001 -0.00001 2.08854 A47 2.20326 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09689 -0.00002 0.00000 -0.00006 -0.00006 2.09683 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08922 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08070 0.00001 0.00000 0.00002 0.00002 2.08071 A65 2.09178 -0.00001 0.00000 -0.00004 -0.00004 2.09174 A66 2.10474 0.00000 0.00000 0.00001 0.00001 2.10475 A67 2.13640 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04162 A69 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 -0.00000 0.00000 -0.00000 -0.00000 2.12009 A78 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A79 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07864 -0.00000 0.00000 -0.00001 -0.00001 2.07863 A82 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 A83 2.15058 0.00000 0.00000 0.00000 0.00000 2.15058 A84 3.14153 -0.00001 0.00000 -0.00003 -0.00003 3.14149 A85 3.14177 -0.00000 0.00000 -0.00001 -0.00001 3.14177 D1 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13816 -0.00000 0.00000 -0.00002 -0.00002 3.13814 D3 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D4 -3.12082 -0.00000 0.00000 -0.00001 -0.00001 -3.12083 D5 1.24510 -0.00001 0.00000 -0.00004 -0.00004 1.24506 D6 -0.85588 -0.00001 0.00000 -0.00003 -0.00003 -0.85591 D7 -2.95568 -0.00000 0.00000 -0.00001 -0.00001 -2.95569 D8 0.00813 0.00001 0.00000 0.00002 0.00002 0.00815 D9 3.05626 -0.00005 0.00000 -0.00015 -0.00015 3.05611 D10 -0.01004 -0.00001 0.00000 -0.00002 -0.00002 -0.01006 D11 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D12 -3.04995 0.00005 0.00000 0.00016 0.00016 -3.04979 D13 0.10937 0.00005 0.00000 0.00017 0.00017 0.10954 D14 -1.41414 0.00010 0.00000 0.00031 0.00031 -1.41383 D15 2.73241 0.00010 0.00000 0.00032 0.00032 2.73272 D16 0.69314 0.00010 0.00000 0.00032 0.00032 0.69346 D17 1.61506 0.00003 0.00000 0.00011 0.00011 1.61516 D18 -0.52158 0.00003 0.00000 0.00011 0.00011 -0.52147 D19 -2.56085 0.00004 0.00000 0.00012 0.00012 -2.56073 D20 -0.00400 -0.00000 0.00000 -0.00001 -0.00001 -0.00401 D21 3.12817 -0.00001 0.00000 -0.00002 -0.00002 3.12816 D22 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D23 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D24 0.00693 0.00000 0.00000 0.00001 0.00001 0.00695 D25 3.12983 0.00000 0.00000 0.00001 0.00001 3.12983 D26 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D27 3.14038 0.00000 0.00000 0.00001 0.00001 3.14040 D28 0.00839 0.00000 0.00000 0.00000 0.00000 0.00840 D29 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D30 1.13938 0.00011 0.00000 0.00034 0.00034 1.13972 D31 -3.03011 0.00011 0.00000 0.00034 0.00034 -3.02977 D32 -0.90828 0.00010 0.00000 0.00033 0.00033 -0.90795 D33 -3.03673 0.00010 0.00000 0.00031 0.00031 -3.03642 D34 -0.92304 0.00010 0.00000 0.00032 0.00032 -0.92272 D35 1.19880 0.00009 0.00000 0.00030 0.00030 1.19910 D36 -0.95215 0.00009 0.00000 0.00030 0.00030 -0.95184 D37 1.16155 0.00009 0.00000 0.00030 0.00030 1.16186 D38 -2.99980 0.00009 0.00000 0.00029 0.00029 -2.99951 D39 -1.00635 0.00001 0.00000 0.00002 0.00002 -1.00633 D40 1.13257 0.00001 0.00000 0.00002 0.00002 1.13260 D41 -3.09157 0.00000 0.00000 0.00002 0.00002 -3.09155 D42 -3.11287 0.00001 0.00000 0.00002 0.00002 -3.11285 D43 -0.97395 0.00001 0.00000 0.00003 0.00003 -0.97392 D44 1.08510 0.00001 0.00000 0.00002 0.00002 1.08512 D45 1.05395 0.00000 0.00000 0.00001 0.00001 1.05395 D46 -3.09032 0.00000 0.00000 0.00001 0.00001 -3.09030 D47 -1.03127 0.00000 0.00000 0.00001 0.00001 -1.03126 D48 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1.27392 D67 0.21656 0.00003 0.00000 0.00010 0.00010 0.21666 D68 -2.92866 0.00002 0.00000 0.00007 0.00007 -2.92859 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14109 -0.00000 0.00000 -0.00001 -0.00001 -3.14109 D71 3.11545 0.00000 0.00000 0.00001 0.00001 3.11546 D72 -0.01727 0.00000 0.00000 0.00000 0.00000 -0.01726 D73 3.00826 0.00000 0.00000 0.00001 0.00001 3.00827 D74 -0.13410 0.00000 0.00000 0.00001 0.00001 -0.13409 D75 -0.14266 0.00000 0.00000 0.00002 0.00002 -0.14265 D76 2.99816 0.00001 0.00000 0.00002 0.00002 2.99818 D77 3.13657 0.00000 0.00000 0.00001 0.00001 3.13658 D78 -0.01588 0.00000 0.00000 0.00001 0.00001 -0.01588 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12647 0.00000 0.00000 0.00000 0.00000 3.12647 D81 -3.13799 -0.00000 0.00000 -0.00001 -0.00001 -3.13799 D82 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D83 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D85 0.00279 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-0.00000 0.00000 -0.00001 -0.00001 -0.00544 D104 3.13362 -0.00000 0.00000 -0.00001 -0.00001 3.13361 D105 -0.00080 0.00001 0.00000 0.00003 0.00003 -0.00077 D106 3.11633 0.00000 0.00000 0.00001 0.00001 3.11634 D107 -3.11117 0.00001 0.00000 0.00002 0.00002 -3.11115 D108 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00271 0.00000 0.00000 0.00001 0.00001 0.00271 D112 -3.13779 0.00000 0.00000 0.00001 0.00001 -3.13778 D113 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D116 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D117 -0.00237 -0.00000 0.00000 -0.00001 -0.00001 -0.00238 D118 3.13406 -0.00000 0.00000 -0.00001 -0.00001 3.13405 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00416 -0.00000 0.00000 -0.00001 -0.00001 -0.00417 D121 3.11539 -0.00000 0.00000 -0.00002 -0.00002 3.11538 D122 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D123 -0.02115 -0.00000 0.00000 -0.00001 -0.00001 -0.02116 D124 -3.13860 0.00000 0.00000 0.00001 0.00001 -3.13859 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031856 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-8.462457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898354 8.114374 6.742669 2 9 0 -1.882187 10.882387 2.940401 3 9 0 2.409762 9.405250 -0.036298 4 8 0 1.160025 8.357135 4.469672 5 7 0 1.095956 11.267437 4.972373 6 7 0 2.333193 11.022300 5.477737 7 7 0 2.352085 12.880700 4.163176 8 7 0 -0.469815 7.313263 6.522486 9 7 0 3.576029 3.999946 12.053863 10 6 0 3.038180 12.020439 4.961504 11 6 0 1.132596 12.367199 4.191935 12 6 0 -0.005499 10.355193 5.189575 13 6 0 0.020829 9.148917 4.215728 14 6 0 -1.281872 8.306086 4.406510 15 6 0 -1.282494 7.080317 3.493848 16 6 0 -1.426357 7.885384 5.839222 17 6 0 -2.153120 7.392039 8.104413 18 6 0 -0.858500 7.029110 7.814725 19 6 0 2.829989 4.509961 11.342832 20 6 0 0.084939 6.385639 8.729948 21 6 0 -0.217131 6.224862 10.092071 22 6 0 0.675955 5.610585 10.951474 23 6 0 1.906586 5.140951 10.462997 24 6 0 2.221588 5.298829 9.104390 25 6 0 1.318460 5.913962 8.253878 26 6 0 0.135209 9.638689 2.781632 27 6 0 1.233216 9.284990 1.995536 28 6 0 1.337983 9.764286 0.698724 29 6 0 0.385550 10.597336 0.131700 30 6 0 -0.711121 10.961447 0.905700 31 6 0 -0.813532 10.481659 2.201297 32 1 0 4.091324 12.132653 5.180478 33 1 0 0.254642 12.752228 3.690497 34 1 0 0.998729 7.910149 5.320451 35 1 0 -2.133112 8.943855 4.149982 36 1 0 -2.704146 7.262177 9.024688 37 1 0 -1.157793 6.592993 10.489134 38 1 0 0.432864 5.493803 12.002063 39 1 0 3.171220 4.936261 8.725517 40 1 0 1.559845 6.030403 7.202986 41 1 0 2.000054 8.639040 2.403704 42 1 0 0.502876 10.952023 -0.885595 43 1 0 -1.484159 11.615594 0.519149 44 1 0 -0.933277 10.920634 5.080337 45 1 0 0.058431 9.992499 6.218085 46 1 0 -0.410372 6.454646 3.698030 47 1 0 -2.182639 6.482106 3.651254 48 1 0 -1.251998 7.381272 2.443484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811625 0.000000 3 F 8.706138 5.428028 0.000000 4 O 4.657885 4.239177 4.792092 0.000000 5 N 5.387974 3.625812 5.502781 2.954094 0.000000 6 N 6.117611 4.922101 5.746763 3.081497 1.358764 7 N 7.545777 4.839162 5.451390 4.688025 2.198926 8 N 2.566722 5.250217 7.462306 2.821364 4.526586 9 N 9.330323 12.657618 13.294716 9.074257 10.445798 10 C 7.326139 5.439672 5.675574 4.145980 2.083113 11 C 6.390721 3.586073 5.318105 4.019763 1.349037 12 C 3.975170 2.976352 5.834862 2.422590 1.446572 13 C 3.997166 2.872777 4.883895 1.410381 2.493298 14 C 2.847351 3.024430 5.880039 2.443247 3.839774 15 C 3.772945 3.888659 5.612486 2.923765 5.037364 16 C 1.742248 4.194398 7.179661 2.964387 4.307177 17 C 1.712158 6.238826 9.546940 5.011954 5.948519 18 C 2.547176 6.297198 8.829843 4.126436 5.464639 19 C 8.183349 11.550466 12.394557 8.051700 9.447386 20 C 3.979678 7.590071 9.558761 4.815866 6.242874 21 C 4.688039 8.695478 10.936146 6.168835 7.305003 22 C 6.062894 9.925386 11.753157 7.056318 8.241725 23 C 6.765318 10.193544 11.343395 6.842598 8.266674 24 C 6.302287 9.274257 10.022489 5.653386 7.346080 25 C 4.990699 7.947479 9.061293 4.507151 6.283110 26 C 5.216881 2.375264 3.628886 2.354167 2.893994 27 C 6.401209 3.626318 2.350972 2.643411 3.579175 28 C 7.562938 4.079799 1.348285 4.028869 4.536752 29 C 7.788070 3.621145 2.355149 4.943310 4.938201 30 C 6.852738 2.348969 3.612342 4.794322 4.460603 31 C 5.529428 1.359735 4.068797 3.681583 3.455785 32 H 8.212344 6.501072 6.122183 4.832421 3.124761 33 H 6.384890 2.936833 5.453054 4.554522 2.134390 34 H 4.153513 4.774779 5.737691 0.974494 3.376684 35 H 2.827660 2.298686 6.194798 3.360237 4.062295 36 H 2.443679 7.127417 10.622912 6.072802 6.848660 37 H 4.402289 8.712463 11.463897 6.687182 7.573933 38 H 6.754674 10.793980 12.811310 8.091004 9.120914 39 H 7.132448 9.713955 9.865145 5.818893 7.647000 40 H 4.942708 7.318399 8.032383 3.611724 5.711160 41 H 6.564777 4.515799 2.590086 2.247964 3.784696 42 H 8.821056 4.509060 2.598081 5.987000 5.896356 43 H 7.279470 2.560953 4.511847 5.763323 5.158431 44 H 3.807882 2.341200 6.297003 3.365464 2.061484 45 H 3.541908 3.911664 6.707527 2.635313 2.062457 46 H 4.267854 4.727063 5.532126 2.584772 5.201532 47 H 3.568389 4.467444 6.575177 3.919049 5.949280 48 H 4.661643 3.591918 4.863568 3.297818 5.197158 6 7 8 9 10 6 N 0.000000 7 N 2.276417 0.000000 8 N 4.765009 6.672767 0.000000 9 N 9.700698 11.942729 7.612033 0.000000 10 C 1.326568 1.359450 6.074553 10.720035 0.000000 11 C 2.214378 1.323504 5.791499 11.738450 2.084161 12 C 2.448990 3.604148 3.353443 10.016734 3.476930 13 C 3.232531 4.400422 2.988560 10.029342 4.231574 14 C 4.646939 5.847388 2.474366 10.031154 5.724271 15 C 5.705107 6.877689 3.144417 10.313476 6.725105 16 C 4.909698 6.483744 1.307343 8.873683 6.148265 17 C 6.340759 8.121306 2.311323 7.741292 7.632139 18 C 5.620853 7.608072 1.379021 6.841869 6.945383 19 C 8.778196 11.038348 6.479424 1.149894 9.857584 20 C 6.093452 8.257189 2.457870 5.378443 7.394171 21 C 7.128229 9.276467 3.740375 4.815282 8.396932 22 C 7.873684 10.086871 4.881376 3.495690 9.085487 23 C 7.721728 9.989491 5.088599 2.572895 8.881119 24 C 6.776666 9.050823 4.238846 3.495854 7.937907 25 C 5.901844 8.144793 2.855466 4.816634 7.147462 26 C 3.743594 4.163393 4.446082 11.384592 4.341868 27 C 4.043998 4.345073 5.223150 11.601311 4.420129 28 C 5.041032 4.768948 6.572051 12.929643 5.113921 29 C 5.705613 5.033270 7.235948 13.994381 5.691105 30 C 5.493184 4.865995 6.701922 13.824749 5.623901 31 C 4.574847 4.430067 5.369315 12.583875 4.982195 32 H 2.100540 2.149286 6.769896 10.660669 1.081506 33 H 3.241489 2.153880 6.174734 12.553085 3.146277 34 H 3.389841 5.279890 1.989418 8.201890 4.602465 35 H 5.102033 5.967907 3.324780 10.931965 6.071754 36 H 7.217629 8.987078 3.354975 7.697964 8.492633 37 H 7.544524 9.585001 4.089792 5.619728 8.810110 38 H 8.760272 10.940649 5.843887 3.480485 9.947568 39 H 6.949119 9.197829 4.874487 3.481155 8.023159 40 H 5.337939 7.536223 2.495661 5.631941 6.564316 41 H 3.903919 4.605577 4.982199 10.822683 4.365077 42 H 6.621706 5.712220 8.310618 15.006839 6.462031 43 H 6.285839 5.440239 7.455133 14.719145 6.352163 44 H 3.292126 3.934037 3.912508 10.810172 4.122640 45 H 2.604448 4.221991 2.747728 9.074166 3.817125 46 H 5.617648 7.010114 2.952678 9.577938 6.668352 47 H 6.658990 7.859249 3.445078 10.484618 7.723136 48 H 5.942842 6.796357 4.153877 11.273979 6.802053 11 12 13 14 15 11 C 0.000000 12 C 2.517680 0.000000 13 C 3.404985 1.550539 0.000000 14 C 4.729517 2.537943 1.563263 0.000000 15 C 5.854153 3.902694 2.549288 1.528222 0.000000 16 C 5.417422 2.922471 2.515273 1.500177 2.483869 17 C 7.131313 4.678551 4.789002 3.907562 4.702389 18 C 6.751612 4.322251 4.268440 3.664128 4.341931 19 C 10.758841 8.948146 8.955831 8.912381 9.226364 20 C 7.580910 5.319754 5.293203 4.924267 5.456115 21 C 8.623321 6.413961 6.567963 6.147420 6.738201 22 C 9.568266 7.495010 7.636705 7.344070 7.849320 23 C 9.599163 7.658549 7.658214 7.540913 7.905720 24 C 8.676403 6.771448 6.600419 6.586949 6.850582 25 C 7.627463 5.555839 5.334363 5.223621 5.548263 26 C 3.229319 2.516220 1.519733 2.534595 3.010382 27 C 3.786067 3.589099 2.533308 3.618938 3.665286 28 C 4.361176 4.724601 3.805640 4.768403 4.677960 29 C 4.491770 5.078745 4.348589 5.128755 5.143524 30 C 4.021786 4.383723 3.844126 4.430843 4.699803 31 C 3.362337 3.098179 2.555443 3.132957 3.668752 32 H 3.128306 4.465804 5.138321 6.641752 7.566290 33 H 1.081893 2.839135 3.648888 4.758332 5.879799 34 H 4.599648 2.646478 1.926460 2.488613 3.037940 35 H 4.731373 2.756694 2.164679 1.094150 2.151008 36 H 8.008579 5.617609 5.840494 4.943700 5.713524 37 H 8.845454 6.600550 6.875865 6.320474 7.013348 38 H 10.427430 8.380648 8.611425 8.278990 8.823219 39 H 8.940257 7.208278 6.928899 7.059715 7.197424 40 H 7.028794 5.020750 4.584475 4.590682 4.789459 41 H 4.224857 3.837773 2.731435 3.859162 3.793832 42 H 5.308538 6.125548 5.432040 6.180023 6.112052 43 H 4.571835 5.058451 4.691928 5.109339 5.427545 44 H 2.673881 1.091984 2.190170 2.722392 4.169764 45 H 3.301260 1.092460 2.173126 2.814641 4.207178 46 H 6.130495 4.195580 2.777237 2.165476 1.092589 47 H 6.776241 4.701827 3.505109 2.169953 1.092197 48 H 5.796795 4.235443 2.808115 2.170172 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226719 1.375382 0.000000 19 C 7.733025 6.604930 5.691977 0.000000 20 C 3.590201 2.532399 1.463478 4.228549 0.000000 21 C 4.722953 3.010173 2.498895 3.713519 1.404449 22 C 5.977420 4.391242 3.769080 2.450387 2.425941 23 C 6.326114 5.206873 4.268980 1.423001 2.805549 24 C 5.537065 4.951722 3.760858 2.450120 2.426238 25 C 4.153442 3.776098 2.485068 3.714509 1.403814 26 C 3.855051 6.214167 5.755812 10.337303 6.779920 27 C 4.879154 7.236636 6.582342 10.617087 7.421393 28 C 6.131604 8.524059 7.933675 11.963739 8.802609 29 C 6.573698 8.960074 8.562054 12.989261 9.579072 30 C 5.857761 8.163424 7.951076 12.770860 9.098933 31 C 4.511174 6.796103 6.590347 11.511042 7.759375 32 H 6.994144 8.367550 7.581963 9.882864 7.853536 33 H 5.579333 7.349258 7.141598 11.538008 8.121473 34 H 2.480077 4.237102 3.232171 7.154290 3.844972 35 H 2.115040 4.248065 4.326802 9.799432 5.695639 36 H 3.488312 1.080463 2.219175 6.601146 2.938399 37 H 4.833640 2.704819 2.726213 4.579326 2.163820 38 H 6.867093 5.047998 4.643123 2.673712 3.409275 39 H 6.177843 5.896203 4.631221 2.673669 3.409669 40 H 3.770704 4.056196 2.687012 4.589481 2.152475 41 H 4.910303 7.162538 6.327903 9.881604 6.983326 42 H 7.638677 10.027365 9.640444 14.016064 10.652943 43 H 6.497768 8.707592 8.640180 13.647491 9.860615 44 H 3.167298 4.804584 4.756724 9.719966 5.909535 45 H 2.605392 3.900202 3.488795 8.000174 4.395406 46 H 2.768382 4.830330 4.180671 8.527881 5.056708 47 H 2.707093 4.545269 4.403072 9.390216 5.562764 48 H 3.437377 5.732211 5.397136 10.203207 6.503715 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789337 2.428558 1.403554 0.000000 25 C 2.415295 2.789602 2.413223 1.384702 0.000000 26 C 8.075944 9.124930 9.075835 7.947618 6.724518 27 C 8.776205 9.696423 9.451158 8.209883 7.109004 28 C 10.157799 11.081986 10.818483 9.559095 8.479724 29 C 10.894529 11.917195 11.782249 10.580850 9.422000 30 C 10.347400 11.466180 11.492279 10.386748 9.142867 31 C 8.985562 10.124798 10.206757 9.150211 7.876736 32 H 8.808435 9.354492 9.031167 8.099022 7.470386 33 H 9.154738 10.193251 10.321202 9.419781 8.289634 34 H 5.204505 6.091026 5.910875 4.757370 3.562581 35 H 6.809723 8.078480 8.404486 7.536297 6.159184 36 H 2.898374 4.226741 5.275148 5.303201 4.311982 37 H 1.085368 2.131083 3.391095 3.874608 3.404303 38 H 2.145928 1.084651 2.159881 3.410873 3.874236 39 H 3.874130 3.411150 2.158711 1.084805 2.147339 40 H 3.397391 3.874103 3.396914 2.142065 1.084527 41 H 8.357940 9.164560 8.786215 7.490346 6.489619 42 H 11.973873 12.987576 12.826906 11.606566 10.467913 43 H 11.059213 12.229458 12.340919 11.284523 10.009461 44 H 6.905115 8.078149 8.393008 7.599399 6.341013 45 H 5.410988 6.479774 6.706151 5.919505 4.729332 46 H 6.401087 7.382751 7.270411 6.123060 4.902749 47 H 6.738956 7.888239 8.057313 7.108730 5.810733 48 H 7.804429 8.901586 8.905519 7.795514 6.520807 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408516 1.386514 0.000000 29 C 2.829102 2.432010 1.386585 0.000000 30 C 2.446443 2.789031 2.382196 1.390806 0.000000 31 C 1.395527 2.379817 2.720546 2.394664 1.385373 32 H 5.255965 5.140216 5.768550 6.448265 6.535207 33 H 3.245678 3.981487 4.364875 4.162419 3.448867 34 H 3.190473 3.605584 4.991320 5.875381 5.632409 35 H 2.738695 4.011256 4.963143 5.022375 4.076531 36 H 7.258476 8.306838 9.587546 9.987730 9.141920 37 H 8.387711 9.225236 10.589529 11.211294 10.541589 38 H 10.113605 10.730528 12.117002 12.921060 12.423087 39 H 8.164555 8.243783 9.544632 10.661212 10.607779 40 H 5.881979 6.149517 7.503102 8.499349 8.314342 41 H 2.149367 1.082541 2.147434 3.406398 3.871441 42 H 3.912619 3.407831 2.148997 1.083724 2.163935 43 H 3.413113 3.872410 3.379952 2.163973 1.083937 44 H 2.840614 4.109138 5.068954 5.131553 4.180743 45 H 3.455472 4.439663 5.670334 6.125106 5.454586 46 H 3.357911 3.689270 4.796488 5.523955 5.310255 47 H 4.011567 4.718647 5.646673 5.993161 5.456000 48 H 2.671071 3.162450 3.928225 4.285905 3.933826 31 32 33 34 35 31 C 0.000000 32 H 5.971508 0.000000 33 H 2.917909 4.162217 0.000000 34 H 4.430133 5.235769 5.162960 0.000000 35 H 2.811317 7.069226 4.518429 3.499568 0.000000 36 H 7.778055 9.202059 8.206624 5.277549 5.188147 37 H 9.161248 9.296391 9.281843 5.753327 6.831006 38 H 11.067394 10.197680 11.036241 7.127613 8.952221 39 H 9.444318 8.074773 9.744086 5.015795 8.070457 40 H 7.103766 6.909152 7.695718 2.718866 5.607759 41 H 3.369344 4.928409 4.649797 3.168809 4.497272 42 H 3.388669 7.146194 4.923716 6.929205 6.028118 43 H 2.136627 7.285695 3.791149 6.553439 4.554369 44 H 2.914774 5.169684 2.587962 3.585153 2.492552 45 H 4.139346 4.681999 3.747440 2.454810 3.190543 46 H 4.315041 7.396126 6.332601 2.595439 3.060760 47 H 4.469144 8.580782 6.727281 3.866087 2.512248 48 H 3.140590 7.656230 5.715958 3.690857 2.475916 36 37 38 39 40 36 H 0.000000 37 H 2.232401 0.000000 38 H 4.672551 2.455069 0.000000 39 H 6.326082 4.959381 4.306414 0.000000 40 H 4.797653 4.301259 4.958746 2.472201 0.000000 41 H 8.237881 8.918099 10.221403 7.419402 5.480135 42 H 11.050505 12.294040 13.996028 11.648302 9.527050 43 H 9.632487 11.168421 13.153274 11.559868 9.226809 44 H 5.663760 6.930654 8.900962 8.120773 5.885206 45 H 4.792025 5.592646 7.337088 6.445325 4.349997 46 H 5.855493 6.833511 8.401859 6.356802 4.043075 47 H 5.454748 6.915143 8.806452 7.536683 5.179287 48 H 6.740560 8.084722 9.887756 8.062684 5.690709 41 42 43 44 45 41 H 0.000000 42 H 4.290795 0.000000 43 H 4.954913 2.522289 0.000000 44 H 4.579789 6.136438 4.646598 0.000000 45 H 4.489015 7.181956 6.123063 1.771833 0.000000 46 H 3.501001 6.486142 6.155785 4.704173 4.368851 47 H 4.868641 6.911957 6.053979 4.827392 4.892226 48 H 3.487035 5.187738 4.656871 4.425117 4.773190 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400714 0.0703052 0.0646904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4534362656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000499 0.000200 -0.000279 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1105 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2416 614. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903417 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010277 -0.000002916 -0.000065628 2 9 0.000003865 0.000010925 0.000004907 3 9 -0.000000995 -0.000001628 -0.000003053 4 8 -0.000049983 -0.000054809 0.000064175 5 7 -0.000124283 0.000183429 0.000126972 6 7 0.000032200 -0.000064103 -0.000115149 7 7 0.000006743 -0.000009034 -0.000013568 8 7 0.000001027 0.000032506 0.000027674 9 7 0.030583273 -0.020905788 0.029124255 10 6 0.000004806 -0.000010952 -0.000020517 11 6 -0.000004398 0.000001715 -0.000002187 12 6 0.000013724 -0.000058446 -0.000075638 13 6 0.000020697 -0.000022126 0.000002282 14 6 -0.000034385 0.000013775 -0.000082567 15 6 -0.000019386 0.000006457 -0.000001302 16 6 -0.000047134 0.000041436 -0.000011592 17 6 0.000051260 -0.000024003 0.000000842 18 6 -0.000075955 0.000024633 -0.000009623 19 6 -0.029746941 0.020339740 -0.028335192 20 6 0.000133500 -0.000082068 0.000115401 21 6 -0.000089086 0.000095552 -0.000228866 22 6 0.000597954 -0.000235439 -0.000199013 23 6 -0.001013331 0.000697169 -0.000984175 24 6 -0.000122197 -0.000090800 0.000661807 25 6 -0.000218925 0.000119616 -0.000070164 26 6 0.000109613 0.000007930 0.000014665 27 6 -0.000024775 -0.000036519 -0.000016436 28 6 -0.000005131 0.000000220 0.000000190 29 6 -0.000001200 -0.000000800 -0.000000857 30 6 -0.000004802 -0.000001249 0.000000270 31 6 0.000014702 0.000019314 0.000006017 32 1 -0.000000390 0.000002210 0.000000625 33 1 -0.000007590 0.000012109 0.000022077 34 1 -0.000005552 0.000003325 0.000016115 35 1 0.000009726 0.000018511 0.000006451 36 1 0.000007840 0.000001285 -0.000000337 37 1 -0.000019572 0.000013688 -0.000017793 38 1 0.000001462 -0.000004662 0.000023966 39 1 0.000023296 -0.000009238 -0.000005402 40 1 -0.000018216 0.000010924 -0.000014966 41 1 0.000001686 0.000004817 0.000002261 42 1 -0.000003288 -0.000000924 -0.000000643 43 1 -0.000001350 0.000001516 0.000001047 44 1 -0.000063205 -0.000097348 0.000039687 45 1 0.000097689 0.000053015 0.000012444 46 1 -0.000004450 -0.000004451 0.000005777 47 1 -0.000005121 0.000004074 -0.000002283 48 1 0.000006859 -0.000002584 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.030583273 RMS 0.005480920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122292 RMS 0.002924051 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314915 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56953 0.00000 0.00000 0.00000 0.00000 2.56953 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66523 -0.00000 0.00000 -0.00000 -0.00000 2.66523 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R9 2.73362 0.00000 0.00000 0.00000 0.00000 2.73363 R10 2.50685 0.00000 0.00000 0.00000 0.00000 2.50685 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93009 0.00000 0.00000 0.00000 0.00000 2.93009 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83492 0.00000 0.00000 0.00000 0.00000 2.83493 R25 2.06764 0.00000 0.00000 0.00000 0.00000 2.06765 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76570 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63716 0.00000 0.00000 0.00000 0.00000 2.63717 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61798 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85564 -0.00001 0.00000 -0.00001 -0.00001 1.85562 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12199 0.00001 0.00000 0.00001 0.00001 2.12200 A5 2.24163 -0.00001 0.00000 -0.00001 -0.00001 2.24162 A6 1.77565 0.00000 0.00000 0.00000 0.00000 1.77565 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A14 2.21376 0.00000 0.00000 0.00000 0.00000 2.21377 A15 1.96424 0.00001 0.00000 0.00001 0.00001 1.96425 A16 1.88111 -0.00001 0.00000 -0.00001 -0.00001 1.88110 A17 1.88196 0.00001 0.00000 0.00001 0.00001 1.88197 A18 1.93311 0.00000 0.00000 0.00000 0.00000 1.93311 A19 1.90925 -0.00001 0.00000 -0.00001 -0.00001 1.90924 A20 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A21 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A22 1.92671 -0.00001 0.00000 -0.00001 -0.00001 1.92670 A23 1.86506 -0.00000 0.00000 -0.00000 -0.00000 1.86506 A24 1.90566 -0.00001 0.00000 -0.00001 -0.00001 1.90565 A25 1.92116 0.00001 0.00000 0.00001 0.00001 1.92116 A26 1.93011 0.00001 0.00000 0.00001 0.00001 1.93012 A27 1.93896 0.00000 0.00000 0.00001 0.00001 1.93896 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88120 0.00000 0.00000 0.00000 0.00000 1.88120 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88856 0.00000 0.00000 0.00000 0.00000 1.88856 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88840 -0.00000 0.00000 -0.00000 -0.00000 1.88840 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14093 0.00002 0.00000 0.00002 0.00002 2.14096 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08854 0.00001 0.00000 0.00001 0.00001 2.08855 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08071 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09174 0.00003 0.00000 0.00004 0.00004 2.09178 A66 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13640 A68 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07863 0.00000 0.00000 0.00000 0.00000 2.07863 A82 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 A83 2.15058 0.00000 0.00000 0.00000 0.00000 2.15059 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14177 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13814 -0.00001 0.00000 -0.00001 -0.00001 3.13814 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12083 -0.00000 0.00000 -0.00000 -0.00000 -3.12083 D5 1.24506 -0.00001 0.00000 -0.00001 -0.00001 1.24505 D6 -0.85591 0.00000 0.00000 0.00000 0.00000 -0.85591 D7 -2.95569 -0.00000 0.00000 -0.00000 -0.00000 -2.95569 D8 0.00815 0.00001 0.00000 0.00001 0.00001 0.00816 D9 3.05611 -0.00005 0.00000 -0.00005 -0.00005 3.05606 D10 -0.01006 -0.00001 0.00000 -0.00001 -0.00001 -0.01007 D11 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D12 -3.04979 0.00005 0.00000 0.00005 0.00005 -3.04974 D13 0.10954 0.00005 0.00000 0.00005 0.00005 0.10960 D14 -1.41383 0.00010 0.00000 0.00010 0.00010 -1.41373 D15 2.73272 0.00010 0.00000 0.00010 0.00010 2.73283 D16 0.69346 0.00010 0.00000 0.00010 0.00010 0.69356 D17 1.61516 0.00003 0.00000 0.00004 0.00004 1.61520 D18 -0.52147 0.00004 0.00000 0.00004 0.00004 -0.52143 D19 -2.56073 0.00004 0.00000 0.00004 0.00004 -2.56069 D20 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D21 3.12816 -0.00001 0.00000 -0.00001 -0.00001 3.12815 D22 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D23 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D24 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D25 3.12983 0.00000 0.00000 0.00000 0.00000 3.12983 D26 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D27 3.14040 0.00001 0.00000 0.00001 0.00001 3.14040 D28 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D29 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D30 1.13972 0.00011 0.00000 0.00012 0.00012 1.13983 D31 -3.02977 0.00010 0.00000 0.00011 0.00011 -3.02966 D32 -0.90795 0.00011 0.00000 0.00011 0.00011 -0.90784 D33 -3.03642 0.00010 0.00000 0.00011 0.00011 -3.03631 D34 -0.92272 0.00009 0.00000 0.00010 0.00010 -0.92262 D35 1.19910 0.00010 0.00000 0.00010 0.00010 1.19920 D36 -0.95184 0.00010 0.00000 0.00010 0.00010 -0.95174 D37 1.16186 0.00009 0.00000 0.00009 0.00009 1.16195 D38 -2.99951 0.00009 0.00000 0.00010 0.00010 -2.99941 D39 -1.00633 0.00000 0.00000 0.00000 0.00000 -1.00633 D40 1.13260 0.00000 0.00000 0.00000 0.00000 1.13260 D41 -3.09155 0.00000 0.00000 0.00000 0.00000 -3.09155 D42 -3.11285 0.00000 0.00000 0.00000 0.00000 -3.11284 D43 -0.97392 0.00001 0.00000 0.00001 0.00001 -0.97391 D44 1.08512 0.00001 0.00000 0.00001 0.00001 1.08513 D45 1.05395 -0.00000 0.00000 -0.00000 -0.00000 1.05395 D46 -3.09030 0.00000 0.00000 0.00000 0.00000 -3.09030 D47 -1.03126 -0.00000 0.00000 -0.00000 -0.00000 -1.03126 D48 -0.00499 0.00003 0.00000 0.00003 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D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D95 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11642 -0.00001 0.00000 -0.00001 -0.00001 -3.11642 D102 0.02263 -0.00001 0.00000 -0.00001 -0.00001 0.02262 D103 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D104 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D105 -0.00077 0.00001 0.00000 0.00001 0.00001 -0.00075 D106 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D107 -3.11115 0.00001 0.00000 0.00001 0.00001 -3.11114 D108 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D112 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13778 D113 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D116 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D117 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D118 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D119 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D120 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D121 3.11538 -0.00001 0.00000 -0.00001 -0.00001 3.11537 D122 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D123 -0.02116 -0.00000 0.00000 -0.00000 -0.00000 -0.02116 D124 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031534 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.370368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898934 8.114866 6.742027 2 9 0 -1.882132 10.882897 2.939828 3 9 0 2.409927 9.405204 -0.036440 4 8 0 1.159638 8.357289 4.469413 5 7 0 1.095684 11.267684 4.972034 6 7 0 2.332938 11.022481 5.477323 7 7 0 2.351835 12.880929 4.162831 8 7 0 -0.470435 7.313615 6.522075 9 7 0 3.592716 3.987950 12.070496 10 6 0 3.037937 12.020613 4.961093 11 6 0 1.132328 12.367470 4.191631 12 6 0 -0.005787 10.355449 5.189201 13 6 0 0.020543 9.149177 4.215350 14 6 0 -1.282247 8.306465 4.406001 15 6 0 -1.282892 7.080691 3.493345 16 6 0 -1.426897 7.885794 5.838707 17 6 0 -2.153819 7.392477 8.103854 18 6 0 -0.859206 7.029473 7.814297 19 6 0 2.829538 4.509754 11.343114 20 6 0 0.084191 6.385925 8.729622 21 6 0 -0.217864 6.225127 10.091644 22 6 0 0.675311 5.610729 10.951087 23 6 0 1.905730 5.141114 10.462807 24 6 0 2.220708 5.298979 9.104474 25 6 0 1.317649 5.914199 8.253742 26 6 0 0.135121 9.638937 2.781266 27 6 0 1.233162 9.285101 1.995278 28 6 0 1.338118 9.764377 0.698473 29 6 0 0.385846 10.597542 0.131351 30 6 0 -0.710857 10.961794 0.905241 31 6 0 -0.813457 10.482024 2.200831 32 1 0 4.091096 12.132782 5.180020 33 1 0 0.254362 12.752546 3.690251 34 1 0 0.998198 7.910322 5.320184 35 1 0 -2.133406 8.944307 4.149384 36 1 0 -2.704925 7.262650 9.024084 37 1 0 -1.158528 6.593285 10.488704 38 1 0 0.432184 5.493934 12.001679 39 1 0 3.170364 4.936354 8.725677 40 1 0 1.559149 6.030610 7.202867 41 1 0 1.999881 8.639060 2.403526 42 1 0 0.503317 10.952209 -0.885935 43 1 0 -1.483774 11.616038 0.518611 44 1 0 -0.933550 10.920910 5.079940 45 1 0 0.058100 9.992739 6.217709 46 1 0 -0.410847 6.454941 3.697617 47 1 0 -2.183108 6.482565 3.650667 48 1 0 -1.252263 7.381632 2.442979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811715 0.000000 3 F 8.706124 5.428031 0.000000 4 O 4.657848 4.239186 4.792083 0.000000 5 N 5.387959 3.625647 5.502806 2.954169 0.000000 6 N 6.117694 4.921908 5.746573 3.081520 1.358763 7 N 7.545740 4.838837 5.451414 4.688139 2.198928 8 N 2.566707 5.250253 7.462261 2.821315 4.526590 9 N 9.357646 12.683981 13.316289 9.098762 10.469855 10 C 7.326187 5.439392 5.675394 4.146046 2.083115 11 C 6.390636 3.585797 5.318257 4.019883 1.349037 12 C 3.975145 2.976332 5.834892 2.422593 1.446573 13 C 3.997154 2.872789 4.883894 1.410380 2.493305 14 C 2.847350 3.024488 5.880022 2.443237 3.839761 15 C 3.772936 3.888732 5.612455 2.923759 5.037366 16 C 1.742226 4.194445 7.179636 2.964362 4.307171 17 C 1.712196 6.238912 9.546897 5.011889 5.948512 18 C 2.547220 6.297278 8.829802 4.126388 5.464658 19 C 8.184266 11.551277 12.394989 8.052320 9.448096 20 C 3.979799 7.590185 9.558710 4.815833 6.242929 21 C 4.688196 8.695579 10.936008 6.168720 7.305011 22 C 6.063177 9.925550 11.752986 7.056222 8.241779 23 C 6.765515 10.193684 11.343318 6.842602 8.266778 24 C 6.302468 9.274497 10.022634 5.653576 7.346303 25 C 4.990770 7.947593 9.061308 4.507194 6.283205 26 C 5.216887 2.375266 3.628889 2.354167 2.893953 27 C 6.401195 3.626318 2.350974 2.643404 3.579191 28 C 7.562938 4.079800 1.348287 4.028863 4.536742 29 C 7.788100 3.621146 2.355149 4.943306 4.938135 30 C 6.852791 2.348969 3.612343 4.794321 4.460489 31 C 5.529477 1.359736 4.068799 3.681585 3.455669 32 H 8.212431 6.500779 6.121884 4.832468 3.124763 33 H 6.384723 2.936550 5.453383 4.554658 2.134387 34 H 4.153446 4.774788 5.737689 0.974502 3.376772 35 H 2.827685 2.298760 6.194790 3.360231 4.062248 36 H 2.443705 7.127506 10.622868 6.072735 6.848651 37 H 4.402477 8.712629 11.463830 6.687112 7.573976 38 H 6.754966 10.794171 12.811160 8.090923 9.120983 39 H 7.132614 9.714173 9.865272 5.819072 7.647213 40 H 4.942773 7.318512 8.032389 3.611761 5.711249 41 H 6.564735 4.515800 2.590087 2.247952 3.784768 42 H 8.821090 4.509061 2.598081 5.986996 5.896289 43 H 7.279546 2.560952 4.511848 5.763325 5.158288 44 H 3.807774 2.341225 6.297107 3.365462 2.061477 45 H 3.541944 3.911699 6.707508 2.635265 2.062467 46 H 4.267828 4.727126 5.532089 2.584768 5.201564 47 H 3.568378 4.467527 6.575146 3.919042 5.949273 48 H 4.661649 3.591998 4.863538 3.297819 5.197151 6 7 8 9 10 6 N 0.000000 7 N 2.276418 0.000000 8 N 4.765091 6.672798 0.000000 9 N 9.723250 11.964783 7.638994 0.000000 10 C 1.326569 1.359449 6.074633 10.741279 0.000000 11 C 2.214377 1.323505 5.791482 11.762074 2.084160 12 C 2.448996 3.604146 3.353387 10.042236 3.476933 13 C 3.232493 4.400415 2.988532 10.054949 4.231541 14 C 4.646938 5.847342 2.474380 10.057799 5.724248 15 C 5.705094 6.877660 3.144446 10.339445 6.725078 16 C 4.909762 6.483730 1.307364 8.900837 6.148307 17 C 6.340866 8.121311 2.311283 7.768380 7.632230 18 C 5.620973 7.608123 1.379028 6.869185 6.945501 19 C 8.778936 11.039078 6.480268 1.176353 9.858328 20 C 6.093600 8.257292 2.457943 5.405689 7.394332 21 C 7.128334 9.276523 3.740378 4.841625 8.397050 22 C 7.873809 10.086970 4.881466 3.521042 9.085629 23 C 7.721918 9.989667 5.088742 2.600072 8.881343 24 C 6.776967 9.051132 4.239079 3.521150 7.938252 25 C 5.902021 8.144963 2.855570 4.842931 7.147672 26 C 3.743437 4.163298 4.446063 11.409576 4.341701 27 C 4.043839 4.345077 5.223111 11.624859 4.419988 28 C 5.040823 4.768888 6.572019 12.952731 5.113698 29 C 5.705363 5.033071 7.235934 14.018343 5.690793 30 C 5.492932 4.865701 6.701927 13.849843 5.623565 31 C 4.574636 4.429815 5.369323 12.609427 4.981921 32 H 2.100542 2.149285 6.770010 10.680137 1.081506 33 H 3.241486 2.153882 6.174668 12.577411 3.146276 34 H 3.389949 5.280032 1.989343 8.226982 4.602605 35 H 5.102005 5.967794 3.324799 10.958922 6.071682 36 H 7.217748 8.987083 3.354935 7.724284 8.492736 37 H 7.544670 9.585081 4.089804 5.644834 8.810260 38 H 8.760417 10.940763 5.843974 3.501670 9.947731 39 H 6.949390 9.198143 4.874696 3.502237 8.023488 40 H 5.338073 7.536381 2.495755 5.657002 6.564488 41 H 3.903825 4.605700 4.982139 10.845287 4.365044 42 H 6.621443 5.712006 8.310605 15.030449 6.461696 43 H 6.285573 5.439870 7.455151 14.744644 6.351787 44 H 3.292138 3.934021 3.912391 10.836092 4.122643 45 H 2.604501 4.222012 2.747671 9.099787 3.817170 46 H 5.617663 7.010147 2.952699 9.603107 6.668373 47 H 6.658992 7.859204 3.445123 10.510794 7.723115 48 H 5.942785 6.796299 4.153902 11.299557 6.801975 11 12 13 14 15 11 C 0.000000 12 C 2.517674 0.000000 13 C 3.405002 1.550539 0.000000 14 C 4.729470 2.537930 1.563257 0.000000 15 C 5.854137 3.902687 2.549288 1.528222 0.000000 16 C 5.417372 2.922432 2.515255 1.500178 2.483878 17 C 7.131256 4.678509 4.788978 3.907574 4.702395 18 C 6.751602 4.322218 4.268433 3.664172 4.341977 19 C 10.759550 8.948847 8.956546 8.913211 9.227170 20 C 7.580952 5.319756 5.293228 4.924361 5.456209 21 C 8.623314 6.413929 6.567932 6.147472 6.738236 22 C 9.568316 7.495038 7.636720 7.344194 7.849412 23 C 9.599272 7.658597 7.658278 7.541057 7.905863 24 C 8.676644 6.771597 6.600627 6.587208 6.850874 25 C 7.627568 5.555861 5.334433 5.223744 5.548414 26 C 3.229310 2.516227 1.519734 2.534596 3.010389 27 C 3.786176 3.589120 2.533306 3.618922 3.665263 28 C 4.361260 4.724625 3.805640 4.768394 4.677945 29 C 4.491743 5.078763 4.348593 5.128762 5.143533 30 C 4.021643 4.383730 3.844132 4.430867 4.699837 31 C 3.362182 3.098178 2.555450 3.132985 3.668791 32 H 3.128306 4.465809 5.138276 6.641733 7.566256 33 H 1.081892 2.839120 3.648927 4.758267 5.879784 34 H 4.599760 2.646468 1.926455 2.488592 3.037927 35 H 4.731263 2.756683 2.164676 1.094151 2.151005 36 H 8.008514 5.617568 5.840469 4.943708 5.713524 37 H 8.845471 6.600562 6.875882 6.320567 7.013421 38 H 10.427490 8.380692 8.611456 8.279126 8.823324 39 H 8.940506 7.208412 6.929091 7.059957 7.197706 40 H 7.028906 5.020768 4.584542 4.590807 4.789616 41 H 4.225045 3.837797 2.731429 3.859130 3.793786 42 H 5.308511 6.125568 5.432044 6.180031 6.112061 43 H 4.571621 5.058453 4.691935 5.109373 5.427593 44 H 2.673852 1.091983 2.190171 2.722335 4.169725 45 H 3.301258 1.092460 2.173119 2.814664 4.207189 46 H 6.130534 4.195577 2.777239 2.165476 1.092590 47 H 6.776198 4.701813 3.505106 2.169952 1.092197 48 H 5.796778 4.235449 2.808122 2.170177 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733911 6.605811 5.692834 0.000000 20 C 3.590319 2.532474 1.463548 4.229336 0.000000 21 C 4.723034 3.010305 2.498920 3.714207 1.404349 22 C 5.977594 4.391508 3.769221 2.450821 2.425955 23 C 6.326292 5.207037 4.269119 1.423719 2.805617 24 C 5.537316 4.951814 3.760989 2.450523 2.426246 25 C 4.153567 3.776091 2.485085 3.715171 1.403712 26 C 3.855044 6.214160 5.755814 10.337972 6.779943 27 C 4.879131 7.236600 6.582313 10.617646 7.421371 28 C 6.131589 8.524037 7.933655 11.964271 8.802592 29 C 6.573700 8.960087 8.562064 12.989859 9.579091 30 C 5.857779 8.163467 7.951114 12.771547 9.098990 31 C 4.511193 6.796143 6.590387 11.511766 7.759440 32 H 6.994213 8.367691 7.582128 9.883613 7.853746 33 H 5.579227 7.349121 7.141524 11.538694 8.121459 34 H 2.480032 4.237004 3.232096 7.154953 3.844927 35 H 2.115045 4.248109 4.326865 9.800297 5.695756 36 H 3.488307 1.080460 2.219151 6.602016 2.938456 37 H 4.833743 2.704962 2.726225 4.579932 2.163727 38 H 6.867271 5.048259 4.643246 2.673878 3.409267 39 H 6.178075 5.896282 4.631328 2.673785 3.409654 40 H 3.770825 4.056180 2.687009 4.590047 2.152379 41 H 4.910263 7.162467 6.327842 9.882091 6.983264 42 H 7.638680 10.027381 9.640455 14.016639 10.652960 43 H 6.497798 8.707660 8.640237 13.648216 9.860695 44 H 3.167183 4.804472 4.756629 9.720653 5.909489 45 H 2.605394 3.900192 3.488767 8.000861 4.395395 46 H 2.768387 4.830306 4.180690 8.528627 5.056768 47 H 2.707107 4.545292 4.403140 9.391078 5.562893 48 H 3.437389 5.732227 5.397182 10.203979 6.503801 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789066 2.428049 1.403283 0.000000 25 C 2.415028 2.789331 2.413187 1.384831 0.000000 26 C 8.075911 9.124925 9.075878 7.947822 6.724585 27 C 8.776107 9.696326 9.451139 8.210060 7.109043 28 C 10.157707 11.081886 10.818454 9.559267 8.479762 29 C 10.894491 11.917164 11.782260 10.581041 9.422059 30 C 10.347418 11.466228 11.492341 10.386961 9.142949 31 C 8.985590 10.124867 10.206838 9.150431 7.876824 32 H 8.808607 9.354676 9.031449 8.099416 7.470645 33 H 9.154673 10.193258 10.321261 9.419978 8.289693 34 H 5.204375 6.090932 5.910896 4.757572 3.562627 35 H 6.809823 8.078663 8.404654 7.536553 6.159309 36 H 2.898553 4.227077 5.275318 5.303237 4.311942 37 H 1.085378 2.131239 3.391039 3.874345 3.404066 38 H 2.146029 1.084664 2.159618 3.410371 3.873978 39 H 3.873873 3.410648 2.158436 1.084818 2.147431 40 H 3.397153 3.873839 3.396841 2.142207 1.084533 41 H 8.357788 9.164391 8.786154 7.490501 6.489632 42 H 11.973832 12.987536 12.826907 11.606753 10.467969 43 H 11.059268 12.229552 12.341005 11.284745 10.009555 44 H 6.905053 8.078169 8.393021 7.599495 6.340983 45 H 5.410955 6.479802 6.706181 5.919600 4.729311 46 H 6.401065 7.382768 7.270521 6.123351 4.902894 47 H 6.739039 7.888396 8.057503 7.109042 5.810907 48 H 7.804458 8.901660 8.905644 7.795799 6.520949 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408518 1.386515 0.000000 29 C 2.829105 2.432010 1.386584 0.000000 30 C 2.446445 2.789030 2.382196 1.390806 0.000000 31 C 1.395528 2.379816 2.720546 2.394665 1.385373 32 H 5.255761 5.140005 5.768231 6.447860 6.534806 33 H 3.245771 3.981728 4.365136 4.162583 3.448872 34 H 3.190474 3.605583 4.991320 5.875383 5.632413 35 H 2.738699 4.011246 4.963142 5.022391 4.076563 36 H 7.258469 8.306801 9.587524 9.987746 9.141968 37 H 8.387737 9.225201 10.589508 11.211330 10.541681 38 H 10.113621 10.730451 12.116925 12.921055 12.423163 39 H 8.164743 8.243945 9.544786 10.661381 10.607970 40 H 5.882044 6.149550 7.503133 8.499403 8.314421 41 H 2.149366 1.082541 2.147435 3.406398 3.871441 42 H 3.912622 3.407831 2.148997 1.083724 2.163936 43 H 3.413115 3.872409 3.379951 2.163973 1.083937 44 H 2.840672 4.109216 5.069053 5.131658 4.180835 45 H 3.455467 4.439645 5.670322 6.125109 5.454601 46 H 3.357919 3.689246 4.796469 5.523959 5.310282 47 H 4.011574 4.718625 5.646660 5.993175 5.456040 48 H 2.671086 3.162431 3.928212 4.285919 3.933868 31 32 33 34 35 31 C 0.000000 32 H 5.971198 0.000000 33 H 2.917855 4.162217 0.000000 34 H 4.430137 5.235917 5.163053 0.000000 35 H 2.811352 7.069159 4.518288 3.499549 0.000000 36 H 7.778097 9.202222 8.206467 5.277449 5.188189 37 H 9.161343 9.296596 9.281795 5.753229 6.831154 38 H 11.067488 10.197890 11.036254 7.127530 8.952422 39 H 9.444517 8.075147 9.744304 5.015992 8.070696 40 H 7.103852 6.909353 7.695802 2.718911 5.607883 41 H 3.369343 4.928305 4.650082 3.168804 4.497250 42 H 3.388671 7.145748 4.923887 6.929206 6.028135 43 H 2.136628 7.285255 3.791051 6.553444 4.554414 44 H 2.914844 5.169692 2.587907 3.585110 2.492499 45 H 4.139362 4.682054 3.747412 2.454750 3.190592 46 H 4.315074 7.396140 6.332645 2.595432 3.060759 47 H 4.469188 8.580763 6.727220 3.866069 2.512242 48 H 3.140640 7.656128 5.715971 3.690854 2.475920 36 37 38 39 40 36 H 0.000000 37 H 2.232601 0.000000 38 H 4.672888 2.455204 0.000000 39 H 6.326114 4.959132 4.305893 0.000000 40 H 4.797612 4.301057 4.958495 2.472319 0.000000 41 H 8.237808 8.918006 10.221254 7.419545 5.480139 42 H 11.050526 12.294078 13.996015 11.648465 9.527100 43 H 9.632563 11.168553 13.153399 11.560066 9.226899 44 H 5.663647 6.930633 8.900998 8.120863 5.885185 45 H 4.792017 5.592662 7.337132 6.445396 4.349961 46 H 5.855462 6.833522 8.401886 6.357089 4.043231 47 H 5.454763 6.915257 8.806620 7.536987 5.179467 48 H 6.740573 8.084798 9.887847 8.062960 5.690856 41 42 43 44 45 41 H 0.000000 42 H 4.290795 0.000000 43 H 4.954913 2.522290 0.000000 44 H 4.579853 6.136549 4.646685 0.000000 45 H 4.488981 7.181960 6.123087 1.771832 0.000000 46 H 3.500951 6.486144 6.155825 4.704138 4.368843 47 H 4.868596 6.911971 6.054038 4.827331 4.892243 48 H 3.486994 5.187750 4.656928 4.425114 4.773208 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399183 0.0702543 0.0646381 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5752565477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000529 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3010 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 393. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978045 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009140 -0.000034689 0.000012000 2 9 0.000004596 0.000008748 0.000006391 3 9 -0.000003662 -0.000000915 -0.000000821 4 8 -0.000057560 -0.000061154 0.000075314 5 7 -0.000124882 0.000180903 0.000126571 6 7 0.000034346 -0.000065125 -0.000114179 7 7 0.000002598 -0.000010647 -0.000013480 8 7 0.000012697 0.000025573 0.000003425 9 7 -0.010062341 0.006882249 -0.009588220 10 6 0.000004008 -0.000013017 -0.000018978 11 6 -0.000004113 0.000005009 -0.000003915 12 6 0.000016107 -0.000054436 -0.000075847 13 6 0.000030366 -0.000015109 0.000002640 14 6 -0.000036430 0.000019149 -0.000086763 15 6 -0.000021352 -0.000002776 0.000002883 16 6 0.000021026 0.000006662 0.000012237 17 6 -0.000016229 0.000005046 0.000000205 18 6 0.000025593 -0.000011871 0.000002499 19 6 0.009795081 -0.006694465 0.009325533 20 6 -0.000041820 0.000028297 -0.000037213 21 6 0.000030982 -0.000033485 0.000075099 22 6 -0.000193136 0.000078613 0.000065701 23 6 0.000336246 -0.000230179 0.000322916 24 6 0.000042656 0.000030314 -0.000218776 25 6 0.000075000 -0.000035040 0.000023715 26 6 0.000106128 0.000006913 0.000010926 27 6 -0.000023853 -0.000038035 -0.000014670 28 6 -0.000002206 -0.000000735 -0.000000934 29 6 -0.000002660 -0.000000333 0.000000082 30 6 -0.000003615 -0.000001731 -0.000000035 31 6 0.000014030 0.000020070 0.000006264 32 1 -0.000000686 0.000001946 0.000000735 33 1 -0.000007739 0.000012202 0.000021893 34 1 0.000006675 0.000011281 0.000001627 35 1 0.000009558 0.000018096 0.000008556 36 1 0.000000911 0.000004150 0.000003536 37 1 0.000008846 -0.000005928 0.000006862 38 1 0.000003605 0.000002093 -0.000007700 39 1 -0.000006228 0.000002362 -0.000000140 40 1 0.000006869 -0.000004679 0.000004249 41 1 0.000001742 0.000005049 0.000001091 42 1 -0.000003390 -0.000000949 -0.000000413 43 1 -0.000001261 0.000001321 0.000001338 44 1 -0.000063219 -0.000097093 0.000039731 45 1 0.000099122 0.000055683 0.000013621 46 1 -0.000005074 -0.000003708 0.000005569 47 1 -0.000004188 0.000003619 -0.000003698 48 1 0.000005994 0.000000747 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062341 RMS 0.001804369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510690 RMS 0.000962724 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 Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316211 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56953 0.00000 0.00000 0.00000 0.00000 2.56953 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66523 0.00000 0.00000 0.00000 0.00000 2.66524 R6 1.84154 -0.00000 0.00000 -0.00001 -0.00001 1.84153 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R9 2.73363 -0.00000 0.00000 -0.00001 -0.00001 2.73362 R10 2.50685 0.00000 0.00000 0.00000 0.00000 2.50685 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93009 0.00000 0.00000 0.00001 0.00001 2.93010 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R25 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76570 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63717 -0.00000 0.00000 -0.00001 -0.00001 2.63716 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62027 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85562 0.00000 0.00000 0.00000 0.00000 1.85563 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12200 0.00001 0.00000 0.00002 0.00002 2.12202 A5 2.24162 -0.00001 0.00000 -0.00004 -0.00004 2.24158 A6 1.77565 -0.00000 0.00000 -0.00000 -0.00000 1.77565 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13674 -0.00000 0.00000 -0.00001 -0.00001 2.13673 A14 2.21377 0.00000 0.00000 0.00001 0.00001 2.21378 A15 1.96425 0.00000 0.00000 0.00001 0.00001 1.96426 A16 1.88110 -0.00001 0.00000 -0.00003 -0.00003 1.88108 A17 1.88197 0.00001 0.00000 0.00003 0.00003 1.88201 A18 1.93311 0.00000 0.00000 0.00001 0.00001 1.93312 A19 1.90924 -0.00001 0.00000 -0.00002 -0.00002 1.90922 A20 1.89211 -0.00000 0.00000 -0.00001 -0.00001 1.89210 A21 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A22 1.92670 0.00000 0.00000 0.00001 0.00001 1.92671 A23 1.86506 -0.00000 0.00000 -0.00000 -0.00000 1.86506 A24 1.90565 -0.00000 0.00000 -0.00001 -0.00001 1.90564 A25 1.92116 0.00001 0.00000 0.00003 0.00003 1.92119 A26 1.93012 -0.00001 0.00000 -0.00002 -0.00002 1.93010 A27 1.93896 0.00000 0.00000 0.00001 0.00001 1.93897 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92624 A29 1.88120 -0.00000 0.00000 -0.00001 -0.00001 1.88119 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88856 -0.00000 0.00000 -0.00001 -0.00001 1.88856 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98742 A40 2.14096 -0.00001 0.00000 -0.00003 -0.00003 2.14093 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08854 A47 2.20326 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09689 -0.00002 0.00000 -0.00006 -0.00006 2.09683 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10004 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031859 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-8.423332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898357 8.114286 6.742642 2 9 0 -1.881717 10.882795 2.940708 3 9 0 2.409743 9.404902 -0.036316 4 8 0 1.160133 8.356973 4.469726 5 7 0 1.095898 11.267577 4.972271 6 7 0 2.333489 11.022484 5.476787 7 7 0 2.351315 12.881144 4.162574 8 7 0 -0.469790 7.313235 6.522549 9 7 0 3.575857 3.999839 12.054027 10 6 0 3.038022 12.020813 4.960300 11 6 0 1.131911 12.367483 4.192005 12 6 0 -0.005269 10.355063 5.189771 13 6 0 0.020993 9.148854 4.215831 14 6 0 -1.281772 8.306111 4.406566 15 6 0 -1.282491 7.080376 3.493858 16 6 0 -1.426308 7.885366 5.839261 17 6 0 -2.153178 7.391909 8.104393 18 6 0 -0.858535 7.029021 7.814757 19 6 0 2.829839 4.509853 11.342973 20 6 0 0.084873 6.385539 8.730005 21 6 0 -0.217272 6.224690 10.092104 22 6 0 0.675786 5.610410 10.951533 23 6 0 1.906464 5.140843 10.463109 24 6 0 2.221539 5.298791 9.104527 25 6 0 1.318439 5.913928 8.253988 26 6 0 0.135400 9.638678 2.781755 27 6 0 1.233293 9.284797 1.995582 28 6 0 1.338078 9.764121 0.698782 29 6 0 0.385777 10.597382 0.131845 30 6 0 -0.710774 10.961684 0.905926 31 6 0 -0.813203 10.481861 2.201509 32 1 0 4.091290 12.133122 5.178632 33 1 0 0.253583 12.752484 3.691199 34 1 0 0.998807 7.909972 5.320492 35 1 0 -2.132957 8.943963 4.150055 36 1 0 -2.704246 7.262004 9.024636 37 1 0 -1.157972 6.592767 10.489127 38 1 0 0.432637 5.493574 12.002102 39 1 0 3.171207 4.936273 8.725694 40 1 0 1.559883 6.030421 7.203116 41 1 0 2.000032 8.638686 2.403683 42 1 0 0.503114 10.952085 -0.885442 43 1 0 -1.483700 11.616009 0.519451 44 1 0 -0.933192 10.920329 5.080871 45 1 0 0.059041 9.992283 6.218228 46 1 0 -0.410434 6.454614 3.698036 47 1 0 -2.182697 6.482246 3.651221 48 1 0 -1.251941 7.381368 2.443506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811747 0.000000 3 F 8.706084 5.428026 0.000000 4 O 4.657938 4.239166 4.792087 0.000000 5 N 5.388092 3.625121 5.502880 2.954369 0.000000 6 N 6.118188 4.921298 5.746015 3.081540 1.358763 7 N 7.545777 4.837863 5.451454 4.688431 2.198926 8 N 2.566722 5.250227 7.462271 2.821368 4.526761 9 N 9.330323 12.657520 13.294771 9.074248 10.446123 10 C 7.326548 5.438536 5.674847 4.146186 2.083111 11 C 6.390501 3.584968 5.318687 4.020214 1.349039 12 C 3.975229 2.976213 5.834987 2.422600 1.446568 13 C 3.997213 2.872768 4.883896 1.410382 2.493313 14 C 2.847350 3.024562 5.879951 2.443250 3.839742 15 C 3.772876 3.888886 5.612321 2.923770 5.037370 16 C 1.742248 4.194471 7.179602 2.964408 4.307267 17 C 1.712158 6.238880 9.546912 5.012003 5.948739 18 C 2.547176 6.297208 8.829824 4.126464 5.464879 19 C 8.183349 11.550377 12.394604 8.051694 9.447710 20 C 3.979678 7.590043 9.558763 4.815881 6.243159 21 C 4.688036 8.695446 10.936171 6.168874 7.305328 22 C 6.062892 9.925331 11.753196 7.056346 8.242064 23 C 6.765319 10.193471 11.343430 6.842597 8.266994 24 C 6.302289 9.274184 10.022504 5.653357 7.346361 25 C 4.990702 7.947427 9.061291 4.507125 6.283372 26 C 5.216903 2.375259 3.628886 2.354165 2.893826 27 C 6.401188 3.626314 2.350972 2.643406 3.579242 28 C 7.562909 4.079797 1.348285 4.028865 4.536710 29 C 7.788064 3.621146 2.355149 4.943305 4.937930 30 C 6.852770 2.348972 3.612342 4.794317 4.460134 31 C 5.529482 1.359738 4.068793 3.681577 3.455306 32 H 8.212937 6.499880 6.120986 4.832549 3.124760 33 H 6.384271 2.935725 5.454328 4.555047 2.134382 34 H 4.153570 4.774775 5.737678 0.974494 3.377011 35 H 2.827669 2.298850 6.194698 3.360236 4.062108 36 H 2.443678 7.127473 10.622888 6.072857 6.848896 37 H 4.402285 8.712450 11.463928 6.687243 7.574265 38 H 6.754670 10.793925 12.811360 8.091044 9.121269 39 H 7.132452 9.713868 9.865155 5.818838 7.647254 40 H 4.942715 7.318351 8.032357 3.611657 5.711370 41 H 6.564737 4.515795 2.590086 2.247961 3.784993 42 H 8.821042 4.509063 2.598081 5.986995 5.896078 43 H 7.279521 2.560958 4.511847 5.763318 5.157842 44 H 3.807524 2.341241 6.297407 3.365457 2.061452 45 H 3.542328 3.911738 6.707469 2.635129 2.062488 46 H 4.267774 4.727263 5.531997 2.584793 5.201666 47 H 3.568278 4.467690 6.574980 3.919064 5.949265 48 H 4.661590 3.592189 4.863347 3.297798 5.197078 6 7 8 9 10 6 N 0.000000 7 N 2.276421 0.000000 8 N 4.765555 6.673060 0.000000 9 N 9.701604 11.943707 7.612037 0.000000 10 C 1.326570 1.359450 6.075085 10.721300 0.000000 11 C 2.214380 1.323503 5.791572 11.738899 2.084159 12 C 2.449004 3.604124 3.353326 10.016554 3.476925 13 C 3.232358 4.400367 2.988530 10.029294 4.231412 14 C 4.646953 5.847203 2.474369 10.031162 5.724182 15 C 5.705045 6.877546 3.144468 10.313572 6.724969 16 C 4.910089 6.483788 1.307343 8.873686 6.148556 17 C 6.341575 8.121582 2.311323 7.741291 7.632865 18 C 5.621643 7.608477 1.379022 6.841870 6.946155 19 C 8.779115 11.039276 6.479428 1.149894 9.858822 20 C 6.094339 8.257789 2.457872 5.378444 7.395139 21 C 7.129261 9.277141 3.740377 4.815281 8.398059 22 C 7.874730 10.087663 4.881379 3.495689 9.086710 23 C 7.722658 9.990340 5.088603 2.572895 8.882303 24 C 6.777440 9.051620 4.238850 3.495855 7.938945 25 C 5.902586 8.145466 2.855469 4.816635 7.148384 26 C 3.742955 4.162995 4.446063 11.384563 4.341180 27 C 4.043362 4.345060 5.223119 11.601324 4.419546 28 C 5.040204 4.768683 6.572023 12.929664 5.113023 29 C 5.704621 5.032463 7.235932 13.994378 5.689863 30 C 5.492176 4.864819 6.701918 13.824712 5.622559 31 C 4.573991 4.429053 5.369312 12.583822 4.981088 32 H 2.100542 2.149285 6.770588 10.662412 1.081506 33 H 3.241486 2.153887 6.174564 12.553215 3.146278 34 H 3.390212 5.280398 1.989425 8.201879 4.602950 35 H 5.101921 5.967432 3.324775 10.931958 6.071451 36 H 7.218533 8.987384 3.354975 7.697962 8.493453 37 H 7.545611 9.585617 4.089794 5.619726 8.811242 38 H 8.761382 10.941468 5.843889 3.480484 9.948862 39 H 6.949758 9.198655 4.874490 3.481157 8.024128 40 H 5.338480 7.536821 2.495667 5.631941 6.565052 41 H 3.903544 4.606034 4.982158 10.822720 4.364917 42 H 6.620664 5.711356 8.310602 15.006844 6.460700 43 H 6.284774 5.438773 7.455137 14.719090 6.350667 44 H 3.292171 3.933961 3.912072 10.809700 4.122638 45 H 2.604643 4.222055 2.747648 9.073805 3.817283 46 H 5.617696 7.010231 2.952732 9.578049 6.668413 47 H 6.659008 7.859049 3.445159 10.484772 7.723039 48 H 5.942544 6.796042 4.153913 11.274063 6.801653 11 12 13 14 15 11 C 0.000000 12 C 2.517648 0.000000 13 C 3.405038 1.550544 0.000000 14 C 4.729339 2.537927 1.563263 0.000000 15 C 5.854080 3.902690 2.549297 1.528221 0.000000 16 C 5.417316 2.922429 2.515275 1.500178 2.483870 17 C 7.131264 4.678548 4.789028 3.907562 4.702359 18 C 6.751695 4.322172 4.268434 3.664131 4.341951 19 C 10.759259 8.947972 8.955786 8.912388 9.226454 20 C 7.581121 5.319634 5.293181 4.924271 5.456164 21 C 8.623536 6.413875 6.567959 6.147424 6.738230 22 C 9.568559 7.494896 7.636690 7.344075 7.849368 23 C 9.599531 7.658387 7.658174 7.540920 7.905800 24 C 8.676784 6.771254 6.600360 6.586957 6.850685 25 C 7.627771 5.555656 5.334307 5.223629 5.548358 26 C 3.229275 2.516254 1.519733 2.534584 3.010384 27 C 3.786490 3.589199 2.533309 3.618870 3.665170 28 C 4.361491 4.724698 3.805640 4.768340 4.677854 29 C 4.491644 5.078803 4.348590 5.128730 5.143498 30 C 4.021202 4.383725 3.844126 4.430867 4.699872 31 C 3.361712 3.098152 2.555442 3.133005 3.668855 32 H 3.128304 4.465805 5.138109 6.641678 7.566123 33 H 1.081892 2.839075 3.649039 4.758077 5.879734 34 H 4.600066 2.646456 1.926455 2.488620 3.037951 35 H 4.730920 2.756676 2.164672 1.094152 2.151010 36 H 8.008517 5.617622 5.840526 4.943700 5.713483 37 H 8.845602 6.600513 6.875885 6.320477 7.013349 38 H 10.427715 8.380554 8.611420 8.278994 8.823255 39 H 8.940691 7.208053 6.928821 7.059723 7.197549 40 H 7.029104 5.020536 4.584395 4.590692 4.789582 41 H 4.225596 3.837899 2.731437 3.859064 3.793648 42 H 5.308409 6.125611 5.432041 6.179996 6.112020 43 H 4.570972 5.058422 4.691927 5.109390 5.427665 44 H 2.673759 1.091983 2.190180 2.722193 4.169635 45 H 3.301243 1.092460 2.173112 2.814796 4.207268 46 H 6.130649 4.195585 2.777260 2.165475 1.092589 47 H 6.776068 4.701812 3.505115 2.169953 1.092197 48 H 5.796666 4.235448 2.808113 2.170171 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226719 1.375382 0.000000 19 C 7.733028 6.604930 5.691978 0.000000 20 C 3.590202 2.532398 1.463478 4.228550 0.000000 21 C 4.722953 3.010170 2.498895 3.713519 1.404449 22 C 5.977420 4.391239 3.769080 2.450386 2.425941 23 C 6.326116 5.206873 4.268981 1.423001 2.805550 24 C 5.537069 4.951723 3.760859 2.450120 2.426238 25 C 4.153446 3.776099 2.485069 3.714510 1.403814 26 C 3.855045 6.214179 5.755807 10.337277 6.779907 27 C 4.879114 7.236627 6.582329 10.617097 7.421389 28 C 6.131564 8.524044 7.933661 11.963757 8.802607 29 C 6.573680 8.960070 8.562046 12.989258 9.579066 30 C 5.857774 8.163439 7.951076 12.770826 9.098921 31 C 4.511200 6.796130 6.590350 11.510995 7.759360 32 H 6.994551 8.368545 7.582992 9.884562 7.854829 33 H 5.578982 7.348778 7.141328 11.538098 8.121331 34 H 2.480104 4.237157 3.232205 7.154282 3.844990 35 H 2.115040 4.248066 4.326799 9.799425 5.695634 36 H 3.488312 1.080463 2.219175 6.601145 2.938398 37 H 4.833640 2.704815 2.726213 4.579325 2.163820 38 H 6.867092 5.047995 4.643122 2.673712 3.409276 39 H 6.177847 5.896205 4.631222 2.673671 3.409669 40 H 3.770711 4.056200 2.687014 4.589480 2.152476 41 H 4.910244 7.162520 6.327886 9.881637 6.983327 42 H 7.638657 10.027357 9.640435 14.016067 10.652939 43 H 6.497797 8.707615 8.640184 13.647443 9.860600 44 H 3.166910 4.804144 4.756257 9.719492 5.909057 45 H 2.605566 3.900446 3.488807 7.999836 4.395259 46 H 2.768375 4.830285 4.180685 8.527984 5.056759 47 H 2.707100 4.545228 4.403112 9.390362 5.562848 48 H 3.437378 5.732187 5.397152 10.203285 6.503754 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789336 2.428557 1.403554 0.000000 25 C 2.415295 2.789601 2.413223 1.384702 0.000000 26 C 8.075945 9.124924 9.075813 7.947581 6.724484 27 C 8.776221 9.696442 9.451165 8.209871 7.108984 28 C 10.157814 11.082006 10.818495 9.559092 8.479712 29 C 10.894533 11.917199 11.782245 10.580837 9.421985 30 C 10.347392 11.466163 11.492252 10.386716 9.142842 31 C 8.985551 10.124774 10.206718 9.150166 7.876701 32 H 8.809964 9.356165 9.032780 8.100414 7.471606 33 H 9.154528 10.193131 10.321233 9.419900 8.289681 34 H 5.204546 6.091055 5.910873 4.757338 3.562549 35 H 6.809716 8.078472 8.404480 7.536293 6.159181 36 H 2.898370 4.226738 5.275146 5.303202 4.311983 37 H 1.085368 2.131082 3.391095 3.874608 3.404303 38 H 2.145928 1.084651 2.159881 3.410872 3.874235 39 H 3.874130 3.411150 2.158711 1.084805 2.147339 40 H 3.397391 3.874102 3.396913 2.142064 1.084527 41 H 8.357968 9.164596 8.786239 7.490346 6.489603 42 H 11.973878 12.987583 12.826907 11.606559 10.467903 43 H 11.059197 12.229429 12.340880 11.284484 10.009435 44 H 6.904637 8.077668 8.392531 7.598936 6.340550 45 H 5.410917 6.479612 6.705852 5.919121 4.728995 46 H 6.401115 7.382803 7.270503 6.123182 4.902860 47 H 6.739006 7.888319 8.057444 7.108897 5.810887 48 H 7.804453 8.901626 8.905588 7.795601 6.520885 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408516 1.386515 0.000000 29 C 2.829103 2.432011 1.386585 0.000000 30 C 2.446444 2.789031 2.382196 1.390806 0.000000 31 C 1.395525 2.379814 2.720542 2.394662 1.385372 32 H 5.255125 5.139349 5.767269 6.446657 6.533613 33 H 3.246050 3.982436 4.365890 4.163044 3.448868 34 H 3.190467 3.605572 4.991310 5.875375 5.632407 35 H 2.738670 4.011179 4.963066 5.022332 4.076539 36 H 7.258494 8.306835 9.587535 9.987728 9.141937 37 H 8.387727 9.225263 10.589552 11.211306 10.541592 38 H 10.113606 10.730557 12.117031 12.921070 12.423073 39 H 8.164505 8.243760 9.544621 10.661191 10.607738 40 H 5.881930 6.149474 7.503071 8.499325 8.314315 41 H 2.149366 1.082541 2.147435 3.406399 3.871442 42 H 3.912620 3.407832 2.148997 1.083724 2.163936 43 H 3.413113 3.872410 3.379952 2.163974 1.083937 44 H 2.840854 4.109456 5.069338 5.131942 4.181070 45 H 3.455461 4.439611 5.670298 6.125108 5.454622 46 H 3.357941 3.689190 4.796422 5.523965 5.310345 47 H 4.011559 4.718519 5.646544 5.993113 5.456058 48 H 2.671062 3.162288 3.928075 4.285865 3.933914 31 32 33 34 35 31 C 0.000000 32 H 5.970257 0.000000 33 H 2.917693 4.162218 0.000000 34 H 4.430130 5.236274 5.163320 0.000000 35 H 2.811354 7.068942 4.517847 3.499572 0.000000 36 H 7.778084 9.203197 8.206075 5.277608 5.188150 37 H 9.161252 9.297937 9.281510 5.753392 6.831000 38 H 11.067374 10.199464 11.036074 7.127653 8.952212 39 H 9.444261 8.076065 9.744322 5.015735 8.070452 40 H 7.103726 6.910102 7.695850 2.718784 5.607760 41 H 3.369341 4.927960 4.650926 3.168793 4.497177 42 H 3.388668 7.144428 4.924362 6.929198 6.028073 43 H 2.136627 7.283947 3.790740 6.553438 4.554410 44 H 2.915026 5.169704 2.587743 3.585009 2.492363 45 H 4.139387 4.682198 3.747323 2.454611 3.190793 46 H 4.315152 7.396157 6.332782 2.595456 3.060763 47 H 4.469240 8.580693 6.727031 3.866114 2.512243 48 H 3.140718 7.655730 5.715962 3.690845 2.475924 36 37 38 39 40 36 H 0.000000 37 H 2.232392 0.000000 38 H 4.672546 2.455067 0.000000 39 H 6.326084 4.959381 4.306414 0.000000 40 H 4.797658 4.301260 4.958745 2.472199 0.000000 41 H 8.237870 8.918138 10.221453 7.419389 5.480085 42 H 11.050499 12.294052 13.996039 11.648290 9.527031 43 H 9.632511 11.168416 13.153244 11.559821 9.226785 44 H 5.663326 6.930192 8.900483 8.120329 5.884772 45 H 4.792296 5.592711 7.336972 6.444859 4.349584 46 H 5.855435 6.833507 8.401897 6.356953 4.043225 47 H 5.454689 6.915146 8.806512 7.536882 5.179479 48 H 6.740527 8.084723 9.887787 8.062792 5.690808 41 42 43 44 45 41 H 0.000000 42 H 4.290796 0.000000 43 H 4.954914 2.522290 0.000000 44 H 4.580069 6.136846 4.646890 0.000000 45 H 4.488923 7.181960 6.123119 1.771828 0.000000 46 H 3.500838 6.486147 6.155916 4.704054 4.368853 47 H 4.868450 6.911900 6.054098 4.827188 4.892369 48 H 3.486798 5.187691 4.657025 4.425103 4.773267 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400839 0.0703024 0.0646897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4627903536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000501 0.000200 -0.000279 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3495 3320. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2811 1546. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903476 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010150 -0.000002623 -0.000065523 2 9 0.000004170 0.000011393 0.000005123 3 9 -0.000000992 -0.000001603 -0.000003047 4 8 -0.000050192 -0.000055069 0.000064403 5 7 -0.000123711 0.000181880 0.000123842 6 7 0.000032098 -0.000063989 -0.000115106 7 7 0.000006731 -0.000008958 -0.000013368 8 7 0.000000974 0.000032274 0.000027576 9 7 0.030582349 -0.020905782 0.029125220 10 6 0.000004739 -0.000010784 -0.000020350 11 6 -0.000004921 0.000002919 -0.000000751 12 6 0.000013503 -0.000057993 -0.000074012 13 6 0.000020610 -0.000022160 0.000002306 14 6 -0.000034724 0.000014191 -0.000082794 15 6 -0.000018987 0.000006261 -0.000001028 16 6 -0.000047419 0.000041594 -0.000011556 17 6 0.000051288 -0.000023943 0.000000878 18 6 -0.000075975 0.000024595 -0.000009639 19 6 -0.029746036 0.020339695 -0.028336158 20 6 0.000133497 -0.000082079 0.000115407 21 6 -0.000089050 0.000095594 -0.000228855 22 6 0.000597983 -0.000235421 -0.000198994 23 6 -0.001013284 0.000697188 -0.000984205 24 6 -0.000122233 -0.000090853 0.000661785 25 6 -0.000218958 0.000119521 -0.000070198 26 6 0.000110069 0.000008188 0.000014795 27 6 -0.000024758 -0.000036465 -0.000016407 28 6 -0.000005159 0.000000194 0.000000179 29 6 -0.000001239 -0.000000849 -0.000000878 30 6 -0.000004841 -0.000001277 0.000000261 31 6 0.000014608 0.000019112 0.000005900 32 1 -0.000000368 0.000002163 0.000000562 33 1 -0.000007560 0.000011711 0.000021696 34 1 -0.000005596 0.000003275 0.000016078 35 1 0.000009716 0.000018242 0.000005763 36 1 0.000007819 0.000001208 -0.000000357 37 1 -0.000019526 0.000013767 -0.000017776 38 1 0.000001470 -0.000004672 0.000023963 39 1 0.000023307 -0.000009228 -0.000005406 40 1 -0.000018206 0.000010950 -0.000014967 41 1 0.000001656 0.000004774 0.000002234 42 1 -0.000003306 -0.000000929 -0.000000646 43 1 -0.000001366 0.000001508 0.000001048 44 1 -0.000063521 -0.000097908 0.000039977 45 1 0.000098244 0.000053330 0.000012484 46 1 -0.000004406 -0.000004393 0.000005700 47 1 -0.000005081 0.000004027 -0.000002203 48 1 0.000006731 -0.000002575 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.030582349 RMS 0.005480918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122283 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314918 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56953 0.00000 0.00000 0.00000 0.00000 2.56953 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66524 -0.00000 0.00000 -0.00000 -0.00000 2.66524 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54931 0.00000 0.00000 0.00000 0.00000 2.54931 R9 2.73362 0.00000 0.00000 0.00000 0.00000 2.73362 R10 2.50685 0.00000 0.00000 0.00000 0.00000 2.50686 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93010 0.00000 0.00000 0.00000 0.00000 2.93010 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R25 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R26 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62027 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85563 -0.00001 0.00000 -0.00001 -0.00001 1.85561 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12202 0.00001 0.00000 0.00001 0.00001 2.12203 A5 2.24158 -0.00001 0.00000 -0.00001 -0.00001 2.24157 A6 1.77565 0.00000 0.00000 0.00000 0.00000 1.77565 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14682 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13673 -0.00000 0.00000 -0.00001 -0.00001 2.13672 A14 2.21378 0.00000 0.00000 0.00000 0.00000 2.21378 A15 1.96426 0.00001 0.00000 0.00001 0.00001 1.96427 A16 1.88108 -0.00001 0.00000 -0.00001 -0.00001 1.88106 A17 1.88201 0.00001 0.00000 0.00001 0.00001 1.88202 A18 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A19 1.90922 -0.00001 0.00000 -0.00001 -0.00001 1.90921 A20 1.89210 -0.00000 0.00000 -0.00000 -0.00000 1.89210 A21 1.91493 0.00000 0.00000 0.00000 0.00000 1.91494 A22 1.92671 -0.00001 0.00000 -0.00001 -0.00001 1.92670 A23 1.86506 -0.00000 0.00000 -0.00000 -0.00000 1.86506 A24 1.90564 -0.00001 0.00000 -0.00001 -0.00001 1.90563 A25 1.92119 0.00001 0.00000 0.00001 0.00001 1.92120 A26 1.93010 0.00001 0.00000 0.00001 0.00001 1.93011 A27 1.93897 0.00000 0.00000 0.00001 0.00001 1.93897 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88119 0.00000 0.00000 0.00000 0.00000 1.88119 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88856 0.00000 0.00000 0.00000 0.00000 1.88856 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88840 -0.00000 0.00000 -0.00000 -0.00000 1.88840 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14093 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08854 0.00001 0.00000 0.00001 0.00001 2.08855 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09713 A53 2.07474 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10004 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09174 0.00003 0.00000 0.00004 0.00004 2.09178 A66 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10474 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 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1.14018 0.00011 0.00000 0.00012 0.00012 1.14029 D31 -3.02932 0.00010 0.00000 0.00011 0.00011 -3.02921 D32 -0.90751 0.00011 0.00000 0.00011 0.00011 -0.90740 D33 -3.03600 0.00010 0.00000 0.00011 0.00011 -3.03589 D34 -0.92230 0.00009 0.00000 0.00010 0.00010 -0.92221 D35 1.19951 0.00010 0.00000 0.00010 0.00010 1.19961 D36 -0.95144 0.00010 0.00000 0.00010 0.00010 -0.95134 D37 1.16225 0.00009 0.00000 0.00009 0.00009 1.16235 D38 -2.99912 0.00009 0.00000 0.00010 0.00010 -2.99902 D39 -1.00631 0.00000 0.00000 0.00000 0.00000 -1.00631 D40 1.13262 0.00000 0.00000 0.00000 0.00000 1.13263 D41 -3.09153 0.00000 0.00000 0.00000 0.00000 -3.09153 D42 -3.11282 0.00000 0.00000 0.00001 0.00001 -3.11282 D43 -0.97389 0.00001 0.00000 0.00001 0.00001 -0.97388 D44 1.08514 0.00001 0.00000 0.00001 0.00001 1.08515 D45 1.05396 -0.00000 0.00000 -0.00000 -0.00000 1.05396 D46 -3.09029 0.00000 0.00000 0.00000 0.00000 -3.09029 D47 -1.03126 0.00000 0.00000 0.00000 0.00000 -1.03126 D48 -0.00486 0.00003 0.00000 0.00003 0.00003 -0.00482 D49 -3.11415 0.00003 0.00000 0.00003 0.00003 -3.11412 D50 2.07357 0.00004 0.00000 0.00004 0.00004 2.07361 D51 -1.03573 0.00004 0.00000 0.00004 0.00004 -1.03569 D52 -2.10245 0.00003 0.00000 0.00004 0.00004 -2.10241 D53 1.07144 0.00003 0.00000 0.00003 0.00003 1.07148 D54 1.01901 0.00000 0.00000 0.00000 0.00000 1.01901 D55 3.11542 -0.00000 0.00000 -0.00000 -0.00000 3.11542 D56 -1.07400 0.00000 0.00000 0.00000 0.00000 -1.07400 D57 -1.12155 0.00001 0.00000 0.00001 0.00001 -1.12154 D58 0.97486 0.00001 0.00000 0.00001 0.00001 0.97487 D59 3.06863 0.00001 0.00000 0.00001 0.00001 3.06864 D60 3.09047 0.00000 0.00000 0.00000 0.00000 3.09047 D61 -1.09631 0.00000 0.00000 0.00000 0.00000 -1.09630 D62 0.99746 0.00000 0.00000 0.00000 0.00000 0.99747 D63 2.27128 0.00003 0.00000 0.00003 0.00003 2.27131 D64 -0.87399 0.00002 0.00000 0.00002 0.00002 -0.87397 D65 -1.86389 0.00003 0.00000 0.00003 0.00003 -1.86386 D66 1.27402 0.00002 0.00000 0.00002 0.00002 1.27405 D67 0.21678 0.00003 0.00000 0.00003 0.00003 0.21682 D68 -2.92849 0.00003 0.00000 0.00003 0.00003 -2.92846 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D71 3.11547 0.00000 0.00000 0.00000 0.00000 3.11547 D72 -0.01726 0.00000 0.00000 0.00000 0.00000 -0.01726 D73 3.00828 0.00000 0.00000 0.00000 0.00000 3.00828 D74 -0.13408 -0.00000 0.00000 -0.00000 -0.00000 -0.13408 D75 -0.14263 0.00000 0.00000 0.00000 0.00000 -0.14263 D76 2.99820 0.00000 0.00000 0.00000 0.00000 2.99820 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.01587 0.00000 0.00000 0.00000 0.00000 -0.01587 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D80 3.12647 0.00000 0.00000 0.00000 0.00000 3.12647 D81 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D82 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D95 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11644 -0.00001 0.00000 -0.00001 -0.00001 -3.11644 D102 0.02261 -0.00001 0.00000 -0.00001 -0.00001 0.02260 D103 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00545 D104 3.13360 -0.00000 0.00000 -0.00000 -0.00000 3.13360 D105 -0.00072 0.00001 0.00000 0.00001 0.00001 -0.00071 D106 3.11636 0.00000 0.00000 0.00000 0.00000 3.11636 D107 -3.11112 0.00001 0.00000 0.00001 0.00001 -3.11111 D108 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D112 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D113 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D115 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D116 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D117 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D118 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D121 3.11536 -0.00001 0.00000 -0.00001 -0.00001 3.11535 D122 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D123 -0.02117 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D124 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031531 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.360296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898937 8.114778 6.742000 2 9 0 -1.881662 10.883306 2.940135 3 9 0 2.409908 9.404856 -0.036459 4 8 0 1.159746 8.357126 4.469467 5 7 0 1.095626 11.267824 4.971932 6 7 0 2.333234 11.022665 5.476373 7 7 0 2.351063 12.881375 4.162229 8 7 0 -0.470410 7.313587 6.522138 9 7 0 3.592543 3.987841 12.070661 10 6 0 3.037778 12.020989 4.959888 11 6 0 1.131641 12.367755 4.191701 12 6 0 -0.005557 10.355318 5.189398 13 6 0 0.020707 9.149113 4.215453 14 6 0 -1.282146 8.306489 4.406056 15 6 0 -1.282889 7.080750 3.493355 16 6 0 -1.426849 7.885777 5.838746 17 6 0 -2.153877 7.392347 8.103834 18 6 0 -0.859241 7.029383 7.814329 19 6 0 2.829387 4.509646 11.343255 20 6 0 0.084125 6.385825 8.729680 21 6 0 -0.218005 6.224955 10.091677 22 6 0 0.675142 5.610554 10.951146 23 6 0 1.905608 5.141006 10.462919 24 6 0 2.220659 5.298939 9.104611 25 6 0 1.317628 5.914164 8.253852 26 6 0 0.135312 9.638927 2.781388 27 6 0 1.233239 9.284907 1.995324 28 6 0 1.338213 9.764212 0.698532 29 6 0 0.386072 10.597587 0.131496 30 6 0 -0.710509 10.962031 0.905468 31 6 0 -0.813127 10.482227 2.201043 32 1 0 4.091061 12.133253 5.178173 33 1 0 0.253301 12.752801 3.690954 34 1 0 0.998277 7.910144 5.320225 35 1 0 -2.133251 8.944415 4.149457 36 1 0 -2.705024 7.262478 9.024033 37 1 0 -1.158706 6.593059 10.488698 38 1 0 0.431957 5.493705 12.001719 39 1 0 3.170351 4.936365 8.725854 40 1 0 1.559187 6.030627 7.202997 41 1 0 1.999858 8.638704 2.403505 42 1 0 0.503555 10.952272 -0.885782 43 1 0 -1.483314 11.616453 0.518914 44 1 0 -0.933465 10.920604 5.080476 45 1 0 0.058711 9.992523 6.217852 46 1 0 -0.410909 6.454908 3.697624 47 1 0 -2.183166 6.482705 3.650634 48 1 0 -1.252206 7.381728 2.443001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811837 0.000000 3 F 8.706069 5.428029 0.000000 4 O 4.657901 4.239175 4.792078 0.000000 5 N 5.388077 3.624954 5.502905 2.954445 0.000000 6 N 6.118270 4.921104 5.745825 3.081564 1.358763 7 N 7.545738 4.837535 5.451480 4.688546 2.198929 8 N 2.566707 5.250264 7.462227 2.821319 4.526764 9 N 9.357646 12.683882 13.316344 9.098753 10.470181 10 C 7.326595 5.438254 5.674668 4.146253 2.083113 11 C 6.390415 3.584690 5.318842 4.020335 1.349039 12 C 3.975203 2.976192 5.835017 2.422603 1.446569 13 C 3.997200 2.872780 4.883896 1.410382 2.493320 14 C 2.847349 3.024621 5.879933 2.443240 3.839729 15 C 3.772867 3.888960 5.612289 2.923764 5.037371 16 C 1.742226 4.194518 7.179578 2.964383 4.307260 17 C 1.712195 6.238965 9.546868 5.011938 5.948731 18 C 2.547220 6.297288 8.829783 4.126416 5.464898 19 C 8.184266 11.551188 12.395036 8.052314 9.448421 20 C 3.979799 7.590157 9.558713 4.815849 6.243214 21 C 4.688193 8.695547 10.936033 6.168759 7.305336 22 C 6.063175 9.925495 11.753025 7.056250 8.242118 23 C 6.765516 10.193611 11.343354 6.842602 8.267098 24 C 6.302470 9.274424 10.022650 5.653547 7.346585 25 C 4.990773 7.947542 9.061306 4.507168 6.283467 26 C 5.216909 2.375261 3.628889 2.354164 2.893785 27 C 6.401173 3.626314 2.350974 2.643400 3.579258 28 C 7.562908 4.079798 1.348287 4.028858 4.536700 29 C 7.788093 3.621147 2.355149 4.943301 4.937864 30 C 6.852823 2.348972 3.612343 4.794317 4.460018 31 C 5.529531 1.359739 4.068795 3.681580 3.455188 32 H 8.213024 6.499584 6.120687 4.832598 3.124761 33 H 6.384101 2.935439 5.454658 4.555183 2.134379 34 H 4.153504 4.774784 5.737676 0.974502 3.377099 35 H 2.827694 2.298925 6.194690 3.360229 4.062061 36 H 2.443704 7.127561 10.622844 6.072789 6.848888 37 H 4.402473 8.712616 11.463862 6.687173 7.574308 38 H 6.754962 10.794116 12.811211 8.090963 9.121338 39 H 7.132617 9.714087 9.865283 5.819018 7.647469 40 H 4.942780 7.318465 8.032364 3.611694 5.711460 41 H 6.564696 4.515795 2.590087 2.247949 3.785066 42 H 8.821076 4.509064 2.598081 5.986991 5.896010 43 H 7.279597 2.560957 4.511848 5.763320 5.157698 44 H 3.807415 2.341266 6.297512 3.365455 2.061445 45 H 3.542363 3.911772 6.707450 2.635081 2.062499 46 H 4.267748 4.727326 5.531959 2.584789 5.201699 47 H 3.568268 4.467774 6.574948 3.919056 5.949258 48 H 4.661596 3.592270 4.863316 3.297799 5.197071 6 7 8 9 10 6 N 0.000000 7 N 2.276421 0.000000 8 N 4.765638 6.673091 0.000000 9 N 9.724158 11.965765 7.638998 0.000000 10 C 1.326571 1.359449 6.075167 10.742548 0.000000 11 C 2.214379 1.323504 5.791556 11.762525 2.084158 12 C 2.449010 3.604122 3.353269 10.042055 3.476928 13 C 3.232321 4.400360 2.988503 10.054901 4.231380 14 C 4.646952 5.847157 2.474383 10.057807 5.724158 15 C 5.705033 6.877517 3.144497 10.339541 6.724942 16 C 4.910153 6.483774 1.307364 8.900840 6.148599 17 C 6.341682 8.121587 2.311283 7.768379 7.632956 18 C 5.621765 7.608528 1.379028 6.869186 6.946275 19 C 8.779858 11.040008 6.480272 1.176353 9.859568 20 C 6.094489 8.257893 2.457945 5.405689 7.395302 21 C 7.129367 9.277197 3.740379 4.841625 8.398178 22 C 7.874856 10.087763 4.881468 3.521042 9.086854 23 C 7.722851 9.990518 5.088745 2.600072 8.882530 24 C 6.777745 9.051932 4.239083 3.521150 7.939293 25 C 5.902765 8.145637 2.855574 4.842932 7.148597 26 C 3.742798 4.162901 4.446044 11.409549 4.341013 27 C 4.043203 4.345065 5.223080 11.624872 4.419405 28 C 5.039994 4.768623 6.571991 12.952752 5.112800 29 C 5.704370 5.032264 7.235919 14.018340 5.689550 30 C 5.491923 4.864524 6.701923 13.849806 5.622221 31 C 4.573778 4.428799 5.369320 12.609375 4.980812 32 H 2.100543 2.149284 6.770704 10.681884 1.081506 33 H 3.241483 2.153889 6.174497 12.577542 3.146277 34 H 3.390322 5.280542 1.989351 8.226972 4.603092 35 H 5.101893 5.967318 3.324794 10.958915 6.071379 36 H 7.218653 8.987389 3.354935 7.724283 8.493556 37 H 7.545757 9.585698 4.089805 5.644832 8.811393 38 H 8.761529 10.941583 5.843975 3.501668 9.949027 39 H 6.950032 9.198972 4.874699 3.502239 8.024461 40 H 5.338617 7.536982 2.495761 5.657001 6.565228 41 H 3.903451 4.606160 4.982098 10.845325 4.364885 42 H 6.620400 5.711142 8.310590 15.030454 6.460363 43 H 6.284507 5.438402 7.455155 14.744589 6.350289 44 H 3.292184 3.933945 3.911954 10.835619 4.122640 45 H 2.604696 4.222076 2.747591 9.099426 3.817328 46 H 5.617711 7.010266 2.952753 9.603218 6.668435 47 H 6.659011 7.859004 3.445204 10.510948 7.723018 48 H 5.942487 6.795985 4.153938 11.299642 6.801575 11 12 13 14 15 11 C 0.000000 12 C 2.517642 0.000000 13 C 3.405054 1.550544 0.000000 14 C 4.729292 2.537913 1.563257 0.000000 15 C 5.854064 3.902683 2.549297 1.528221 0.000000 16 C 5.417265 2.922389 2.515257 1.500179 2.483879 17 C 7.131206 4.678506 4.789004 3.907574 4.702365 18 C 6.751686 4.322139 4.268428 3.664174 4.341997 19 C 10.759970 8.948674 8.956501 8.913218 9.227260 20 C 7.581163 5.319635 5.293206 4.924365 5.456258 21 C 8.623528 6.413842 6.567929 6.147476 6.738265 22 C 9.568608 7.494924 7.636704 7.344198 7.849460 23 C 9.599640 7.658435 7.658238 7.541064 7.905944 24 C 8.677027 6.771403 6.600568 6.587216 6.850977 25 C 7.627877 5.555678 5.334376 5.223751 5.548508 26 C 3.229266 2.516261 1.519734 2.534586 3.010391 27 C 3.786601 3.589220 2.533307 3.618853 3.665147 28 C 4.361576 4.724722 3.805641 4.768331 4.677839 29 C 4.491618 5.078822 4.348594 5.128737 5.143507 30 C 4.021058 4.383733 3.844132 4.430891 4.699906 31 C 3.361556 3.098151 2.555449 3.133033 3.668895 32 H 3.128303 4.465810 5.138064 6.641659 7.566091 33 H 1.081892 2.839061 3.649077 4.758010 5.879718 34 H 4.600179 2.646446 1.926450 2.488599 3.037938 35 H 4.730810 2.756665 2.164669 1.094153 2.151007 36 H 8.008451 5.617580 5.840500 4.943708 5.713484 37 H 8.845618 6.600525 6.875902 6.320570 7.013422 38 H 10.427775 8.380598 8.611450 8.279130 8.823360 39 H 8.940941 7.208187 6.929013 7.059966 7.197831 40 H 7.029217 5.020554 4.584463 4.590817 4.789739 41 H 4.225786 3.837923 2.731431 3.859033 3.793603 42 H 5.308382 6.125631 5.432045 6.180003 6.112029 43 H 4.570756 5.058423 4.691934 5.109424 5.427713 44 H 2.673729 1.091982 2.190180 2.722135 4.169596 45 H 3.301241 1.092460 2.173105 2.814820 4.207279 46 H 6.130688 4.195581 2.777262 2.165475 1.092590 47 H 6.776025 4.701798 3.505112 2.169951 1.092197 48 H 5.796649 4.235453 2.808121 2.170176 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733914 6.605811 5.692835 0.000000 20 C 3.590320 2.532473 1.463548 4.229337 0.000000 21 C 4.723034 3.010302 2.498920 3.714207 1.404349 22 C 5.977595 4.391505 3.769221 2.450820 2.425955 23 C 6.326295 5.207037 4.269120 1.423719 2.805618 24 C 5.537320 4.951815 3.760990 2.450523 2.426246 25 C 4.153570 3.776093 2.485086 3.715171 1.403712 26 C 3.855038 6.214172 5.755810 10.337946 6.779931 27 C 4.879091 7.236590 6.582301 10.617656 7.421367 28 C 6.131549 8.524022 7.933641 11.964289 8.802589 29 C 6.573682 8.960083 8.562056 12.989856 9.579085 30 C 5.857791 8.163482 7.951113 12.771513 9.098978 31 C 4.511219 6.796169 6.590390 11.511719 7.759425 32 H 6.994622 8.368688 7.583159 9.885315 7.855041 33 H 5.578874 7.348639 7.141252 11.538785 8.121316 34 H 2.480059 4.237059 3.232131 7.154946 3.844946 35 H 2.115045 4.248111 4.326862 9.800290 5.695751 36 H 3.488307 1.080460 2.219151 6.602014 2.938455 37 H 4.833743 2.704958 2.726225 4.579931 2.163728 38 H 6.867270 5.048255 4.643246 2.673878 3.409268 39 H 6.178079 5.896283 4.631329 2.673786 3.409654 40 H 3.770832 4.056185 2.687012 4.590047 2.152379 41 H 4.910204 7.162449 6.327826 9.882124 6.983265 42 H 7.638660 10.027373 9.640446 14.016642 10.652956 43 H 6.497827 8.707684 8.640241 13.648167 9.860681 44 H 3.166793 4.804030 4.756161 9.720178 5.909011 45 H 2.605569 3.900435 3.488778 8.000522 4.395248 46 H 2.768379 4.830261 4.180703 8.528730 5.056819 47 H 2.707113 4.545251 4.403180 9.391223 5.562976 48 H 3.437390 5.732204 5.397197 10.204057 6.503840 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789065 2.428048 1.403283 0.000000 25 C 2.415028 2.789330 2.413187 1.384831 0.000000 26 C 8.075912 9.124919 9.075855 7.947786 6.724551 27 C 8.776123 9.696344 9.451146 8.210048 7.109023 28 C 10.157723 11.081906 10.818467 9.559264 8.479750 29 C 10.894495 11.917168 11.782256 10.581028 9.422044 30 C 10.347409 11.466211 11.492314 10.386929 9.142924 31 C 8.985579 10.124843 10.206799 9.150386 7.876790 32 H 8.810139 9.356352 9.033065 8.100812 7.471868 33 H 9.154461 10.193137 10.321291 9.420097 8.289740 34 H 5.204417 6.090961 5.910895 4.757540 3.562596 35 H 6.809817 8.078656 8.404648 7.536549 6.159306 36 H 2.898548 4.227073 5.275316 5.303238 4.311944 37 H 1.085378 2.131238 3.391038 3.874345 3.404066 38 H 2.146029 1.084664 2.159618 3.410370 3.873978 39 H 3.873873 3.410648 2.158436 1.084818 2.147430 40 H 3.397153 3.873838 3.396841 2.142206 1.084533 41 H 8.357816 9.164428 8.786179 7.490501 6.489616 42 H 11.973837 12.987542 12.826908 11.606746 10.467958 43 H 11.059252 12.229523 12.340966 11.284706 10.009528 44 H 6.904574 8.077687 8.392543 7.599031 6.340519 45 H 5.410883 6.479639 6.705881 5.919217 4.728973 46 H 6.401094 7.382819 7.270612 6.123473 4.903005 47 H 6.739090 7.888476 8.057634 7.109208 5.811060 48 H 7.804482 8.901700 8.905712 7.795886 6.521026 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408518 1.386515 0.000000 29 C 2.829106 2.432010 1.386584 0.000000 30 C 2.446446 2.789030 2.382195 1.390806 0.000000 31 C 1.395526 2.379813 2.720542 2.394663 1.385373 32 H 5.254920 5.139138 5.766950 6.446251 6.533210 33 H 3.246143 3.982678 4.366153 4.163209 3.448872 34 H 3.190468 3.605571 4.991310 5.875377 5.632410 35 H 2.738674 4.011169 4.963065 5.022347 4.076571 36 H 7.258487 8.306798 9.587513 9.987744 9.141984 37 H 8.387753 9.225229 10.589531 11.211343 10.541683 38 H 10.113622 10.730480 12.116954 12.921064 12.423148 39 H 8.164693 8.243922 9.544776 10.661361 10.607929 40 H 5.881995 6.149507 7.503103 8.499379 8.314394 41 H 2.149366 1.082541 2.147435 3.406399 3.871441 42 H 3.912622 3.407831 2.148997 1.083724 2.163937 43 H 3.413115 3.872409 3.379951 2.163974 1.083937 44 H 2.840913 4.109534 5.069437 5.132048 4.181162 45 H 3.455456 4.439592 5.670286 6.125111 5.454637 46 H 3.357949 3.689166 4.796403 5.523970 5.310373 47 H 4.011566 4.718497 5.646530 5.993127 5.456099 48 H 2.671078 3.162269 3.928062 4.285879 3.933956 31 32 33 34 35 31 C 0.000000 32 H 5.969945 0.000000 33 H 2.917638 4.162218 0.000000 34 H 4.430134 5.236424 5.163414 0.000000 35 H 2.811389 7.068875 4.517705 3.499554 0.000000 36 H 7.778126 9.203361 8.205916 5.277509 5.188191 37 H 9.161346 9.298143 9.281460 5.753295 6.831148 38 H 11.067467 10.199677 11.036087 7.127570 8.952414 39 H 9.444460 8.076444 9.744541 5.015932 8.070691 40 H 7.103813 6.910307 7.695935 2.718830 5.607884 41 H 3.369340 4.927858 4.651213 3.168788 4.497154 42 H 3.388669 7.143981 4.924535 6.929200 6.028089 43 H 2.136628 7.283504 3.790640 6.553443 4.554454 44 H 2.915097 5.169712 2.587688 3.584965 2.492309 45 H 4.139404 4.682254 3.747294 2.454551 3.190843 46 H 4.315186 7.396172 6.332826 2.595448 3.060761 47 H 4.469284 8.580675 6.726968 3.866096 2.512237 48 H 3.140768 7.655629 5.715974 3.690842 2.475929 36 37 38 39 40 36 H 0.000000 37 H 2.232592 0.000000 38 H 4.672882 2.455203 0.000000 39 H 6.326116 4.959131 4.305894 0.000000 40 H 4.797617 4.301058 4.958495 2.472317 0.000000 41 H 8.237798 8.918045 10.221304 7.419533 5.480090 42 H 11.050519 12.294089 13.996026 11.648454 9.527082 43 H 9.632587 11.168548 13.153370 11.560019 9.226876 44 H 5.663211 6.930169 8.900518 8.120419 5.884751 45 H 4.792289 5.592726 7.337016 6.444929 4.349548 46 H 5.855404 6.833518 8.401924 6.357239 4.043381 47 H 5.454704 6.915260 8.806680 7.537186 5.179659 48 H 6.740540 8.084799 9.887878 8.063067 5.690955 41 42 43 44 45 41 H 0.000000 42 H 4.290795 0.000000 43 H 4.954913 2.522291 0.000000 44 H 4.580134 6.136958 4.646976 0.000000 45 H 4.488889 7.181964 6.123143 1.771827 0.000000 46 H 3.500787 6.486149 6.155957 4.704018 4.368846 47 H 4.868404 6.911914 6.054159 4.827127 4.892386 48 H 3.486756 5.187704 4.657083 4.425100 4.773285 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.772246 1.770115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399308 0.0702516 0.0646374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5846092445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000529 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2360 2296. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978105 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009015 -0.000034398 0.000012105 2 9 0.000004902 0.000009217 0.000006606 3 9 -0.000003657 -0.000000888 -0.000000814 4 8 -0.000057770 -0.000061412 0.000075557 5 7 -0.000124323 0.000179381 0.000123461 6 7 0.000034250 -0.000065014 -0.000114145 7 7 0.000002583 -0.000010571 -0.000013280 8 7 0.000012645 0.000025344 0.000003327 9 7 -0.010062027 0.006882239 -0.009588559 10 6 0.000003943 -0.000012854 -0.000018812 11 6 -0.000004636 0.000006208 -0.000002483 12 6 0.000015881 -0.000053987 -0.000074235 13 6 0.000030279 -0.000015139 0.000002661 14 6 -0.000036765 0.000019559 -0.000086999 15 6 -0.000020957 -0.000002969 0.000003154 16 6 0.000020743 0.000006817 0.000012276 17 6 -0.000016203 0.000005104 0.000000237 18 6 0.000025574 -0.000011906 0.000002487 19 6 0.009794786 -0.006694494 0.009325839 20 6 -0.000041816 0.000028289 -0.000037213 21 6 0.000031003 -0.000033450 0.000075111 22 6 -0.000193135 0.000078590 0.000065688 23 6 0.000336252 -0.000230162 0.000322925 24 6 0.000042664 0.000030306 -0.000218783 25 6 0.000074968 -0.000035128 0.000023694 26 6 0.000106592 0.000007169 0.000011056 27 6 -0.000023845 -0.000037995 -0.000014646 28 6 -0.000002235 -0.000000761 -0.000000947 29 6 -0.000002697 -0.000000382 0.000000061 30 6 -0.000003655 -0.000001759 -0.000000044 31 6 0.000013943 0.000019880 0.000006150 32 1 -0.000000665 0.000001899 0.000000672 33 1 -0.000007707 0.000011801 0.000021513 34 1 0.000006631 0.000011231 0.000001589 35 1 0.000009549 0.000017827 0.000007875 36 1 0.000000890 0.000004073 0.000003516 37 1 0.000008892 -0.000005849 0.000006880 38 1 0.000003614 0.000002085 -0.000007703 39 1 -0.000006218 0.000002371 -0.000000144 40 1 0.000006878 -0.000004653 0.000004249 41 1 0.000001712 0.000005007 0.000001063 42 1 -0.000003408 -0.000000955 -0.000000416 43 1 -0.000001277 0.000001314 0.000001340 44 1 -0.000063542 -0.000097655 0.000040027 45 1 0.000099687 0.000055996 0.000013659 46 1 -0.000005029 -0.000003652 0.000005492 47 1 -0.000004148 0.000003573 -0.000003618 48 1 0.000005868 0.000000756 0.000002574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062027 RMS 0.001804367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510695 RMS 0.000962726 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 Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316231 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56953 0.00000 0.00000 0.00000 0.00000 2.56954 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66524 0.00000 0.00000 0.00000 0.00000 2.66524 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84153 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54931 0.00000 0.00000 0.00000 0.00000 2.54932 R9 2.73362 -0.00000 0.00000 -0.00001 -0.00001 2.73361 R10 2.50686 0.00000 0.00000 0.00000 0.00000 2.50686 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50106 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93010 0.00000 0.00000 0.00001 0.00001 2.93011 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R25 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63716 -0.00000 0.00000 -0.00001 -0.00001 2.63716 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85561 0.00000 0.00000 0.00000 0.00000 1.85562 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12203 0.00001 0.00000 0.00002 0.00002 2.12205 A5 2.24157 -0.00001 0.00000 -0.00004 -0.00004 2.24153 A6 1.77565 -0.00000 0.00000 -0.00000 -0.00000 1.77564 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14682 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13672 -0.00000 0.00000 -0.00001 -0.00001 2.13671 A14 2.21378 0.00000 0.00000 0.00001 0.00001 2.21379 A15 1.96427 0.00000 0.00000 0.00001 0.00001 1.96428 A16 1.88106 -0.00001 0.00000 -0.00003 -0.00003 1.88104 A17 1.88202 0.00001 0.00000 0.00004 0.00004 1.88206 A18 1.93312 0.00000 0.00000 0.00001 0.00001 1.93313 A19 1.90921 -0.00001 0.00000 -0.00002 -0.00002 1.90919 A20 1.89210 -0.00000 0.00000 -0.00001 -0.00001 1.89210 A21 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A22 1.92670 0.00000 0.00000 0.00001 0.00001 1.92671 A23 1.86506 -0.00000 0.00000 -0.00000 -0.00000 1.86505 A24 1.90563 -0.00000 0.00000 -0.00001 -0.00001 1.90562 A25 1.92120 0.00001 0.00000 0.00003 0.00003 1.92122 A26 1.93011 -0.00001 0.00000 -0.00002 -0.00002 1.93009 A27 1.93897 0.00000 0.00000 0.00001 0.00001 1.93898 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92624 A29 1.88119 -0.00000 0.00000 -0.00001 -0.00001 1.88117 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88856 -0.00000 0.00000 -0.00001 -0.00001 1.88855 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98742 A40 2.14095 -0.00001 0.00000 -0.00003 -0.00003 2.14093 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24942 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08854 A47 2.20326 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09689 -0.00002 0.00000 -0.00006 -0.00006 2.09683 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09713 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10007 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08070 0.00001 0.00000 0.00002 0.00002 2.08072 A65 2.09178 -0.00001 0.00000 -0.00004 -0.00004 2.09174 A66 2.10474 0.00000 0.00000 0.00001 0.00001 2.10475 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 -0.00000 0.00000 -0.00000 -0.00000 2.12009 A78 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A79 2.11985 0.00000 0.00000 0.00000 0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07862 -0.00000 0.00000 -0.00001 -0.00001 2.07862 A82 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 A83 2.15059 0.00000 0.00000 0.00000 0.00000 2.15059 A84 3.14153 -0.00001 0.00000 -0.00003 -0.00003 3.14149 A85 3.14177 -0.00000 0.00000 -0.00001 -0.00001 3.14176 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13812 -0.00000 0.00000 -0.00002 -0.00002 3.13810 D3 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D4 -3.12084 -0.00000 0.00000 -0.00001 -0.00001 -3.12085 D5 1.24500 -0.00001 0.00000 -0.00004 -0.00004 1.24496 D6 -0.85593 -0.00001 0.00000 -0.00003 -0.00003 -0.85596 D7 -2.95570 -0.00000 0.00000 -0.00001 -0.00001 -2.95571 D8 0.00819 0.00001 0.00000 0.00002 0.00002 0.00820 D9 3.05586 -0.00005 0.00000 -0.00015 -0.00015 3.05571 D10 -0.01010 -0.00001 0.00000 -0.00002 -0.00002 -0.01012 D11 -3.13394 -0.00000 0.00000 -0.00002 -0.00002 -3.13395 D12 -3.04953 0.00005 0.00000 0.00016 0.00016 -3.04937 D13 0.10982 0.00005 0.00000 0.00016 0.00016 0.10998 D14 -1.41331 0.00010 0.00000 0.00031 0.00031 -1.41300 D15 2.73325 0.00010 0.00000 0.00032 0.00032 2.73356 D16 0.69399 0.00010 0.00000 0.00032 0.00032 0.69431 D17 1.61535 0.00003 0.00000 0.00011 0.00011 1.61546 D18 -0.52128 0.00004 0.00000 0.00012 0.00012 -0.52116 D19 -2.56054 0.00004 0.00000 0.00012 0.00012 -2.56042 D20 -0.00403 -0.00000 0.00000 -0.00001 -0.00001 -0.00404 D21 3.12813 -0.00001 0.00000 -0.00002 -0.00002 3.12811 D22 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D23 -3.13366 0.00000 0.00000 0.00000 0.00000 -3.13366 D24 0.00697 0.00000 0.00000 0.00001 0.00001 0.00699 D25 3.12984 0.00000 0.00000 0.00001 0.00001 3.12985 D26 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D27 3.14042 0.00000 0.00000 0.00001 0.00001 3.14044 D28 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D29 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D30 1.14029 0.00011 0.00000 0.00034 0.00034 1.14064 D31 -3.02921 0.00011 0.00000 0.00035 0.00035 -3.02887 D32 -0.90740 0.00010 0.00000 0.00033 0.00033 -0.90706 D33 -3.03589 0.00010 0.00000 0.00032 0.00032 -3.03557 D34 -0.92221 0.00010 0.00000 0.00032 0.00032 -0.92189 D35 1.19961 0.00009 0.00000 0.00031 0.00031 1.19992 D36 -0.95134 0.00009 0.00000 0.00030 0.00030 -0.95103 D37 1.16235 0.00010 0.00000 0.00031 0.00031 1.16265 D38 -2.99902 0.00009 0.00000 0.00029 0.00029 -2.99873 D39 -1.00631 0.00001 0.00000 0.00002 0.00002 -1.00629 D40 1.13263 0.00001 0.00000 0.00002 0.00002 1.13265 D41 -3.09153 0.00001 0.00000 0.00002 0.00002 -3.09151 D42 -3.11282 0.00001 0.00000 0.00002 0.00002 -3.11279 D43 -0.97388 0.00001 0.00000 0.00003 0.00003 -0.97385 D44 1.08515 0.00001 0.00000 0.00002 0.00002 1.08517 D45 1.05396 0.00000 0.00000 0.00001 0.00001 1.05397 D46 -3.09029 0.00000 0.00000 0.00001 0.00001 -3.09027 D47 -1.03126 0.00000 0.00000 0.00001 0.00001 -1.03125 D48 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1.27412 D67 0.21682 0.00003 0.00000 0.00009 0.00009 0.21691 D68 -2.92846 0.00002 0.00000 0.00007 0.00007 -2.92839 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00837 D70 -3.14110 -0.00000 0.00000 -0.00001 -0.00001 -3.14111 D71 3.11547 0.00000 0.00000 0.00001 0.00001 3.11548 D72 -0.01726 0.00000 0.00000 0.00000 0.00000 -0.01726 D73 3.00828 0.00000 0.00000 0.00001 0.00001 3.00829 D74 -0.13408 0.00000 0.00000 0.00001 0.00001 -0.13407 D75 -0.14263 0.00000 0.00000 0.00001 0.00001 -0.14262 D76 2.99820 0.00001 0.00000 0.00002 0.00002 2.99822 D77 3.13658 0.00000 0.00000 0.00001 0.00001 3.13659 D78 -0.01587 0.00000 0.00000 0.00000 0.00000 -0.01587 D79 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00425 D80 3.12647 0.00000 0.00000 0.00000 0.00000 3.12647 D81 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13800 D82 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D85 0.00278 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-0.00000 0.00000 -0.00001 -0.00001 -0.00545 D104 3.13360 -0.00000 0.00000 -0.00001 -0.00001 3.13359 D105 -0.00071 0.00001 0.00000 0.00003 0.00003 -0.00068 D106 3.11636 0.00000 0.00000 0.00001 0.00001 3.11638 D107 -3.11111 0.00001 0.00000 0.00002 0.00002 -3.11108 D108 0.00596 0.00000 0.00000 0.00000 0.00000 0.00597 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00126 D111 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D112 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13777 D113 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D114 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D116 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00239 -0.00000 0.00000 -0.00001 -0.00001 -0.00239 D118 3.13403 -0.00000 0.00000 -0.00001 -0.00001 3.13402 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00418 -0.00000 0.00000 -0.00001 -0.00001 -0.00418 D121 3.11535 -0.00001 0.00000 -0.00002 -0.00002 3.11533 D122 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D123 -0.02118 -0.00000 0.00000 -0.00001 -0.00001 -0.02119 D124 -3.13858 0.00000 0.00000 0.00001 0.00001 -3.13857 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031861 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-8.386407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898359 8.114200 6.742616 2 9 0 -1.881243 10.883208 2.941018 3 9 0 2.409723 9.404551 -0.036336 4 8 0 1.160241 8.356808 4.469780 5 7 0 1.095840 11.267718 4.972168 6 7 0 2.333786 11.022672 5.475833 7 7 0 2.350536 12.881595 4.161972 8 7 0 -0.469764 7.313207 6.522612 9 7 0 3.575682 3.999727 12.054192 10 6 0 3.037861 12.021195 4.959092 11 6 0 1.131219 12.367770 4.192076 12 6 0 -0.005037 10.354930 5.189968 13 6 0 0.021158 9.148790 4.215933 14 6 0 -1.281670 8.306135 4.406621 15 6 0 -1.282487 7.080435 3.493868 16 6 0 -1.426259 7.885350 5.839301 17 6 0 -2.153234 7.391781 8.104373 18 6 0 -0.858569 7.028931 7.814789 19 6 0 2.829687 4.509742 11.343113 20 6 0 0.084807 6.385439 8.730063 21 6 0 -0.217412 6.224520 10.092137 22 6 0 0.675617 5.610236 10.951593 23 6 0 1.906341 5.140734 10.463221 24 6 0 2.221489 5.298748 9.104664 25 6 0 1.318416 5.913890 8.254099 26 6 0 0.135593 9.638667 2.781878 27 6 0 1.233371 9.284601 1.995628 28 6 0 1.338173 9.763955 0.698840 29 6 0 0.386004 10.597426 0.131991 30 6 0 -0.710424 10.961922 0.906154 31 6 0 -0.812870 10.482065 2.201722 32 1 0 4.091251 12.133602 5.176780 33 1 0 0.252516 12.752738 3.691905 34 1 0 0.998887 7.909792 5.320532 35 1 0 -2.132800 8.944072 4.150128 36 1 0 -2.704345 7.261835 9.024586 37 1 0 -1.158149 6.592544 10.489122 38 1 0 0.432411 5.493347 12.002143 39 1 0 3.171191 4.936280 8.725870 40 1 0 1.559919 6.030436 7.203246 41 1 0 2.000009 8.638327 2.403660 42 1 0 0.503353 10.952147 -0.885289 43 1 0 -1.483236 11.616427 0.519755 44 1 0 -0.933105 10.920021 5.081408 45 1 0 0.059655 9.992066 6.218371 46 1 0 -0.410495 6.454580 3.698044 47 1 0 -2.182754 6.482385 3.651189 48 1 0 -1.251882 7.381463 2.443529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811869 0.000000 3 F 8.706028 5.428025 0.000000 4 O 4.657991 4.239155 4.792082 0.000000 5 N 5.388208 3.624423 5.502980 2.954646 0.000000 6 N 6.118765 4.920488 5.745267 3.081587 1.358763 7 N 7.545772 4.836552 5.451526 4.688842 2.198927 8 N 2.566723 5.250238 7.462236 2.821373 4.526936 9 N 9.330324 12.657420 13.294828 9.074239 10.446453 10 C 7.326955 5.437391 5.674124 4.146397 2.083109 11 C 6.390275 3.583852 5.319277 4.020668 1.349040 12 C 3.975286 2.976071 5.835113 2.422609 1.446565 13 C 3.997259 2.872759 4.883897 1.410384 2.493329 14 C 2.847349 3.024696 5.879861 2.443254 3.839710 15 C 3.772807 3.889118 5.612154 2.923774 5.037375 16 C 1.742249 4.194545 7.179543 2.964430 4.307356 17 C 1.712158 6.238933 9.546883 5.012052 5.948957 18 C 2.547176 6.297218 8.829805 4.126492 5.465119 19 C 8.183350 11.550288 12.394652 8.051688 9.448037 20 C 3.979678 7.590015 9.558767 4.815898 6.243446 21 C 4.688034 8.695414 10.936197 6.168913 7.305653 22 C 6.062890 9.925275 11.753235 7.056375 8.242404 23 C 6.765319 10.193397 11.343466 6.842597 8.267316 24 C 6.302292 9.274111 10.022521 5.653329 7.346646 25 C 4.990705 7.947375 9.061290 4.507099 6.283636 26 C 5.216925 2.375254 3.628886 2.354162 2.893657 27 C 6.401166 3.626310 2.350972 2.643402 3.579309 28 C 7.562878 4.079795 1.348286 4.028860 4.536669 29 C 7.788056 3.621148 2.355148 4.943300 4.937658 30 C 6.852800 2.348975 3.612342 4.794313 4.459660 31 C 5.529536 1.359740 4.068790 3.681572 3.454822 32 H 8.213531 6.498677 6.119790 4.832684 3.124757 33 H 6.383641 2.934603 5.455610 4.555573 2.134374 34 H 4.153629 4.774771 5.737665 0.974494 3.377339 35 H 2.827678 2.299017 6.194597 3.360234 4.061920 36 H 2.443677 7.127527 10.622863 6.072911 6.849131 37 H 4.402281 8.712436 11.463959 6.687305 7.574596 38 H 6.754667 10.793868 12.811411 8.091084 9.121625 39 H 7.132455 9.713782 9.865168 5.818783 7.647514 40 H 4.942722 7.318305 8.032333 3.611591 5.711585 41 H 6.564698 4.515790 2.590086 2.247957 3.785293 42 H 8.821027 4.509066 2.598081 5.986990 5.895798 43 H 7.279571 2.560963 4.511848 5.763313 5.157248 44 H 3.807160 2.341280 6.297814 3.365449 2.061419 45 H 3.542747 3.911810 6.707410 2.634944 2.062520 46 H 4.267695 4.727466 5.531867 2.584814 5.201801 47 H 3.568169 4.467941 6.574781 3.919078 5.949250 48 H 4.661538 3.592466 4.863124 3.297777 5.196998 6 7 8 9 10 6 N 0.000000 7 N 2.276424 0.000000 8 N 4.766107 6.673355 0.000000 9 N 9.702519 11.944693 7.612040 0.000000 10 C 1.326571 1.359450 6.075622 10.722577 0.000000 11 C 2.214382 1.323502 5.791646 11.739353 2.084157 12 C 2.449019 3.604100 3.353207 10.016373 3.476920 13 C 3.232187 4.400313 2.988501 10.029246 4.231252 14 C 4.646968 5.847018 2.474372 10.031169 5.724093 15 C 5.704985 6.877404 3.144518 10.313666 6.724835 16 C 4.910483 6.483832 1.307342 8.873689 6.148850 17 C 6.342393 8.121856 2.311323 7.741291 7.633593 18 C 5.622438 7.608883 1.379022 6.841871 6.946932 19 C 8.780043 11.040213 6.479431 1.149894 9.860071 20 C 6.095232 8.258392 2.457873 5.378444 7.396114 21 C 7.130298 9.277816 3.740378 4.815281 8.399191 22 C 7.875782 10.088458 4.881381 3.495689 9.087941 23 C 7.723597 9.991195 5.088606 2.572895 8.883497 24 C 6.778225 9.052427 4.238853 3.495856 7.939995 25 C 5.903337 8.146146 2.855472 4.816635 7.149317 26 C 3.742315 4.162598 4.446045 11.384536 4.340491 27 C 4.042726 4.345052 5.223089 11.601337 4.418965 28 C 5.039373 4.768422 6.571996 12.929687 5.112125 29 C 5.703625 5.031656 7.235916 13.994375 5.688617 30 C 5.491163 4.863638 6.701914 13.824674 5.621210 31 C 4.573129 4.428032 5.369309 12.583770 4.979974 32 H 2.100543 2.149284 6.771288 10.664170 1.081506 33 H 3.241483 2.153894 6.174390 12.553345 3.146278 34 H 3.390589 5.280913 1.989434 8.201869 4.603443 35 H 5.101810 5.966953 3.324769 10.931951 6.071148 36 H 7.219439 8.987688 3.354975 7.697961 8.494273 37 H 7.546702 9.586233 4.089795 5.619725 8.812377 38 H 8.762499 10.942289 5.843891 3.480483 9.950163 39 H 6.950407 9.199493 4.874493 3.481159 8.025112 40 H 5.339031 7.537428 2.495672 5.631941 6.565801 41 H 3.903172 4.606501 4.982117 10.822759 4.364764 42 H 6.619618 5.710491 8.310587 15.006849 6.459364 43 H 6.283702 5.437298 7.455141 14.719035 6.349163 44 H 3.292216 3.933883 3.911632 10.809225 4.122635 45 H 2.604839 4.222120 2.747569 9.073444 3.817442 46 H 5.617746 7.010353 2.952785 9.578158 6.668478 47 H 6.659029 7.858849 3.445239 10.484924 7.722943 48 H 5.942246 6.795728 4.153949 11.274146 6.801255 11 12 13 14 15 11 C 0.000000 12 C 2.517616 0.000000 13 C 3.405090 1.550550 0.000000 14 C 4.729159 2.537910 1.563262 0.000000 15 C 5.854006 3.902685 2.549306 1.528221 0.000000 16 C 5.417207 2.922385 2.515277 1.500179 2.483870 17 C 7.131211 4.678543 4.789053 3.907562 4.702328 18 C 6.751778 4.322091 4.268428 3.664133 4.341971 19 C 10.759681 8.947798 8.955741 8.912395 9.226543 20 C 7.581332 5.319512 5.293158 4.924275 5.456212 21 C 8.623749 6.413787 6.567956 6.147427 6.738259 22 C 9.568851 7.494781 7.636674 7.344080 7.849415 23 C 9.599902 7.658225 7.658135 7.540927 7.905880 24 C 8.677170 6.771059 6.600300 6.586965 6.850787 25 C 7.628082 5.555472 5.334251 5.223636 5.548452 26 C 3.229231 2.516288 1.519733 2.534574 3.010387 27 C 3.786918 3.589299 2.533310 3.618800 3.665053 28 C 4.361810 4.724796 3.805641 4.768276 4.677748 29 C 4.491520 5.078863 4.348591 5.128705 5.143473 30 C 4.020615 4.383728 3.844126 4.430891 4.699943 31 C 3.361083 3.098124 2.555440 3.133054 3.668961 32 H 3.128301 4.465806 5.137898 6.641606 7.565960 33 H 1.081892 2.839015 3.649188 4.757817 5.879666 34 H 4.600488 2.646434 1.926449 2.488626 3.037960 35 H 4.730464 2.756658 2.164665 1.094155 2.151012 36 H 8.008450 5.617633 5.840557 4.943700 5.713442 37 H 8.845746 6.600474 6.875904 6.320480 7.013350 38 H 10.427999 8.380458 8.611414 8.278998 8.823291 39 H 8.941131 7.207829 6.928743 7.059731 7.197673 40 H 7.029419 5.020322 4.584316 4.590702 4.789703 41 H 4.226342 3.838026 2.731439 3.858966 3.793463 42 H 5.308281 6.125674 5.432042 6.179968 6.111988 43 H 4.570102 5.058392 4.691926 5.109441 5.427787 44 H 2.673635 1.091981 2.190189 2.721992 4.169505 45 H 3.301226 1.092460 2.173097 2.814952 4.207357 46 H 6.130805 4.195589 2.777282 2.165475 1.092590 47 H 6.775894 4.701797 3.505122 2.169952 1.092197 48 H 5.796538 4.235453 2.808112 2.170169 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226719 1.375382 0.000000 19 C 7.733030 6.604930 5.691979 0.000000 20 C 3.590203 2.532398 1.463478 4.228551 0.000000 21 C 4.722953 3.010168 2.498895 3.713519 1.404449 22 C 5.977421 4.391237 3.769080 2.450386 2.425941 23 C 6.326118 5.206873 4.268982 1.423001 2.805550 24 C 5.537072 4.951724 3.760860 2.450121 2.426238 25 C 4.153450 3.776101 2.485071 3.714510 1.403814 26 C 3.855040 6.214192 5.755803 10.337251 6.779895 27 C 4.879073 7.236618 6.582317 10.617108 7.421385 28 C 6.131524 8.524029 7.933648 11.963776 8.802605 29 C 6.573663 8.960065 8.562038 12.989255 9.579060 30 C 5.857786 8.163453 7.951075 12.770792 9.098909 31 C 4.511226 6.796156 6.590352 11.510948 7.759344 32 H 6.994962 8.369544 7.584027 9.886276 7.856131 33 H 5.578625 7.348290 7.141053 11.538188 8.121186 34 H 2.480131 4.237213 3.232240 7.154275 3.845010 35 H 2.115041 4.248068 4.326797 9.799419 5.695629 36 H 3.488311 1.080463 2.219176 6.601143 2.938397 37 H 4.833639 2.704811 2.726214 4.579324 2.163821 38 H 6.867092 5.047992 4.643122 2.673711 3.409276 39 H 6.177851 5.896206 4.631223 2.673672 3.409669 40 H 3.770717 4.056205 2.687017 4.589480 2.152476 41 H 4.910184 7.162502 6.327870 9.881670 6.983329 42 H 7.638636 10.027348 9.640426 14.016071 10.652934 43 H 6.497826 8.707638 8.640187 13.647394 9.860586 44 H 3.166517 4.803698 4.755786 9.719014 5.908575 45 H 2.605741 3.900688 3.488818 7.999496 4.395110 46 H 2.768367 4.830240 4.180698 8.528086 5.056809 47 H 2.707107 4.545187 4.403152 9.390506 5.562930 48 H 3.437379 5.732164 5.397167 10.203362 6.503792 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789336 2.428557 1.403554 0.000000 25 C 2.415294 2.789601 2.413223 1.384702 0.000000 26 C 8.075946 9.124917 9.075790 7.947545 6.724450 27 C 8.776237 9.696461 9.451172 8.209860 7.108965 28 C 10.157829 11.082027 10.818509 9.559090 8.479701 29 C 10.894537 11.917203 11.782242 10.580825 9.421971 30 C 10.347383 11.466146 11.492224 10.386685 9.142818 31 C 8.985540 10.124750 10.206679 9.150121 7.876667 32 H 8.811502 9.357848 9.034406 8.101821 7.472839 33 H 9.154312 10.193008 10.321262 9.420020 8.289728 34 H 5.204589 6.091084 5.910872 4.757306 3.562519 35 H 6.809710 8.078465 8.404474 7.536288 6.159178 36 H 2.898365 4.226734 5.275145 5.303202 4.311985 37 H 1.085368 2.131082 3.391094 3.874607 3.404303 38 H 2.145928 1.084651 2.159881 3.410872 3.874235 39 H 3.874130 3.411150 2.158711 1.084805 2.147339 40 H 3.397391 3.874101 3.396912 2.142063 1.084527 41 H 8.357996 9.164633 8.786265 7.490347 6.489588 42 H 11.973882 12.987589 12.826909 11.606553 10.467893 43 H 11.059180 12.229400 12.340840 11.284446 10.009408 44 H 6.904155 8.077182 8.392051 7.598471 6.340084 45 H 5.410844 6.479447 6.705552 5.918737 4.728656 46 H 6.401143 7.382853 7.270594 6.123302 4.902970 47 H 6.739056 7.888399 8.057574 7.109061 5.811038 48 H 7.804477 8.901666 8.905655 7.795687 6.520961 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386515 0.000000 29 C 2.829104 2.432012 1.386584 0.000000 30 C 2.446445 2.789032 2.382196 1.390806 0.000000 31 C 1.395523 2.379810 2.720538 2.394659 1.385371 32 H 5.254283 5.138484 5.765988 6.445044 6.532011 33 H 3.246422 3.983391 4.366912 4.163673 3.448867 34 H 3.190462 3.605561 4.991300 5.875369 5.632404 35 H 2.738644 4.011101 4.962988 5.022288 4.076547 36 H 7.258510 8.306831 9.587524 9.987726 9.141953 37 H 8.387743 9.225290 10.589575 11.211318 10.541594 38 H 10.113607 10.730586 12.117061 12.921079 12.423057 39 H 8.164456 8.243737 9.544612 10.661172 10.607698 40 H 5.881881 6.149432 7.503042 8.499301 8.314288 41 H 2.149366 1.082541 2.147435 3.406400 3.871442 42 H 3.912620 3.407832 2.148998 1.083724 2.163936 43 H 3.413114 3.872411 3.379952 2.163974 1.083937 44 H 2.841095 4.109776 5.069724 5.132334 4.181398 45 H 3.455450 4.439558 5.670262 6.125111 5.454658 46 H 3.357972 3.689110 4.796356 5.523977 5.310437 47 H 4.011552 4.718390 5.646414 5.993066 5.456118 48 H 2.671055 3.162125 3.927925 4.285826 3.934004 31 32 33 34 35 31 C 0.000000 32 H 5.969000 0.000000 33 H 2.917473 4.162220 0.000000 34 H 4.430128 5.236788 5.163682 0.000000 35 H 2.811392 7.068658 4.517259 3.499577 0.000000 36 H 7.778113 9.204339 8.205518 5.277669 5.188153 37 H 9.161255 9.299489 9.281170 5.753457 6.830994 38 H 11.067352 10.201258 11.035903 7.127694 8.952204 39 H 9.444204 8.077376 9.744562 5.015676 8.070448 40 H 7.103688 6.911067 7.695984 2.718704 5.607760 41 H 3.369338 4.927518 4.652062 3.168777 4.497081 42 H 3.388666 7.142657 4.925013 6.929192 6.028025 43 H 2.136628 7.282188 3.790326 6.553437 4.554450 44 H 2.915280 5.169723 2.587521 3.584864 2.492173 45 H 4.139429 4.682399 3.747203 2.454411 3.191046 46 H 4.315266 7.396193 6.332962 2.595470 3.060765 47 H 4.469337 8.580608 6.726776 3.866140 2.512237 48 H 3.140850 7.655231 5.715964 3.690832 2.475932 36 37 38 39 40 36 H 0.000000 37 H 2.232384 0.000000 38 H 4.672540 2.455066 0.000000 39 H 6.326085 4.959380 4.306414 0.000000 40 H 4.797663 4.301260 4.958745 2.472197 0.000000 41 H 8.237860 8.918177 10.221503 7.419377 5.480037 42 H 11.050491 12.294062 13.996051 11.648279 9.527013 43 H 9.632535 11.168409 13.153214 11.559774 9.226762 44 H 5.662885 6.929724 8.900000 8.119883 5.884336 45 H 4.792567 5.592773 7.336855 6.444391 4.349171 46 H 5.855378 6.833503 8.401935 6.357102 4.043373 47 H 5.454630 6.915149 8.806572 7.537079 5.179669 48 H 6.740495 8.084723 9.887817 8.062897 5.690906 41 42 43 44 45 41 H 0.000000 42 H 4.290796 0.000000 43 H 4.954914 2.522292 0.000000 44 H 4.580352 6.137257 4.647182 0.000000 45 H 4.488830 7.181964 6.123176 1.771823 0.000000 46 H 3.500673 6.486152 6.156051 4.703933 4.368855 47 H 4.868257 6.911843 6.054221 4.826983 4.892513 48 H 3.486559 5.187646 4.657183 4.425090 4.773344 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400965 0.0702997 0.0646889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4721431247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000503 0.000201 -0.000279 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2772 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2401 2231. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903536 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010023 -0.000002329 -0.000065418 2 9 0.000004476 0.000011862 0.000005340 3 9 -0.000000987 -0.000001576 -0.000003039 4 8 -0.000050402 -0.000055315 0.000064679 5 7 -0.000123199 0.000180420 0.000120796 6 7 0.000032004 -0.000063888 -0.000115086 7 7 0.000006720 -0.000008887 -0.000013172 8 7 0.000000921 0.000032039 0.000027477 9 7 0.030581403 -0.020905814 0.029126182 10 6 0.000004675 -0.000010625 -0.000020196 11 6 -0.000005434 0.000004115 0.000000666 12 6 0.000013260 -0.000057561 -0.000072442 13 6 0.000020524 -0.000022174 0.000002318 14 6 -0.000035055 0.000014578 -0.000083061 15 6 -0.000018596 0.000006075 -0.000000767 16 6 -0.000047694 0.000041749 -0.000011519 17 6 0.000051315 -0.000023889 0.000000910 18 6 -0.000075993 0.000024563 -0.000009652 19 6 -0.029745109 0.020339689 -0.028337120 20 6 0.000133495 -0.000082089 0.000115413 21 6 -0.000089015 0.000095637 -0.000228845 22 6 0.000598012 -0.000235405 -0.000198976 23 6 -0.001013238 0.000697208 -0.000984234 24 6 -0.000122269 -0.000090905 0.000661765 25 6 -0.000218990 0.000119426 -0.000070231 26 6 0.000110561 0.000008435 0.000014925 27 6 -0.000024773 -0.000036462 -0.000016396 28 6 -0.000005189 0.000000165 0.000000167 29 6 -0.000001276 -0.000000897 -0.000000898 30 6 -0.000004882 -0.000001306 0.000000251 31 6 0.000014544 0.000018955 0.000005798 32 1 -0.000000348 0.000002118 0.000000503 33 1 -0.000007531 0.000011304 0.000021308 34 1 -0.000005639 0.000003225 0.000016041 35 1 0.000009704 0.000017981 0.000005097 36 1 0.000007799 0.000001135 -0.000000377 37 1 -0.000019481 0.000013842 -0.000017760 38 1 0.000001479 -0.000004681 0.000023960 39 1 0.000023318 -0.000009219 -0.000005409 40 1 -0.000018197 0.000010975 -0.000014969 41 1 0.000001626 0.000004731 0.000002206 42 1 -0.000003326 -0.000000937 -0.000000650 43 1 -0.000001381 0.000001501 0.000001050 44 1 -0.000063852 -0.000098489 0.000040302 45 1 0.000098835 0.000053643 0.000012520 46 1 -0.000004362 -0.000004338 0.000005626 47 1 -0.000005041 0.000003981 -0.000002124 48 1 0.000006608 -0.000002567 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.030581403 RMS 0.005480917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122274 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314920 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56954 0.00000 0.00000 0.00000 0.00000 2.56954 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66524 -0.00000 0.00000 -0.00000 -0.00000 2.66524 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54932 0.00000 0.00000 0.00000 0.00000 2.54932 R9 2.73361 0.00000 0.00000 0.00000 0.00000 2.73361 R10 2.50686 0.00000 0.00000 0.00000 0.00000 2.50686 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50106 0.00000 0.00000 0.00000 0.00000 2.50106 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93011 0.00000 0.00000 0.00000 0.00000 2.93011 R19 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R25 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85562 -0.00001 0.00000 -0.00001 -0.00001 1.85560 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12205 0.00001 0.00000 0.00001 0.00001 2.12205 A5 2.24153 -0.00001 0.00000 -0.00001 -0.00001 2.24152 A6 1.77564 0.00000 0.00000 0.00000 0.00000 1.77564 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13671 -0.00000 0.00000 -0.00001 -0.00001 2.13671 A14 2.21379 0.00000 0.00000 0.00000 0.00000 2.21380 A15 1.96428 0.00001 0.00000 0.00001 0.00001 1.96428 A16 1.88104 -0.00001 0.00000 -0.00001 -0.00001 1.88102 A17 1.88206 0.00001 0.00000 0.00001 0.00001 1.88207 A18 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A19 1.90919 -0.00001 0.00000 -0.00001 -0.00001 1.90919 A20 1.89210 -0.00000 0.00000 -0.00000 -0.00000 1.89210 A21 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A22 1.92671 -0.00001 0.00000 -0.00001 -0.00001 1.92671 A23 1.86505 -0.00000 0.00000 -0.00000 -0.00000 1.86505 A24 1.90562 -0.00001 0.00000 -0.00001 -0.00001 1.90561 A25 1.92122 0.00001 0.00000 0.00001 0.00001 1.92123 A26 1.93009 0.00001 0.00000 0.00001 0.00001 1.93010 A27 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88117 0.00000 0.00000 0.00000 0.00000 1.88118 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88856 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88840 -0.00000 0.00000 -0.00000 -0.00000 1.88840 A39 1.98742 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14093 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24942 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08854 0.00001 0.00000 0.00001 0.00001 2.08855 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10007 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09174 0.00003 0.00000 0.00004 0.00004 2.09178 A66 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 A82 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 A83 2.15059 0.00000 0.00000 0.00000 0.00000 2.15059 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14153 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13810 -0.00001 0.00000 -0.00001 -0.00001 3.13809 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12085 -0.00000 0.00000 -0.00000 -0.00000 -3.12085 D5 1.24496 -0.00001 0.00000 -0.00001 -0.00001 1.24495 D6 -0.85596 0.00000 0.00000 0.00000 0.00000 -0.85596 D7 -2.95571 -0.00000 0.00000 -0.00000 -0.00000 -2.95571 D8 0.00820 0.00001 0.00000 0.00001 0.00001 0.00821 D9 3.05571 -0.00005 0.00000 -0.00005 -0.00005 3.05566 D10 -0.01012 -0.00001 0.00000 -0.00001 -0.00001 -0.01013 D11 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D12 -3.04937 0.00005 0.00000 0.00005 0.00005 -3.04932 D13 0.10998 0.00005 0.00000 0.00005 0.00005 0.11003 D14 -1.41300 0.00010 0.00000 0.00010 0.00010 -1.41290 D15 2.73356 0.00010 0.00000 0.00010 0.00010 2.73367 D16 0.69431 0.00010 0.00000 0.00010 0.00010 0.69441 D17 1.61546 0.00004 0.00000 0.00004 0.00004 1.61549 D18 -0.52116 0.00004 0.00000 0.00004 0.00004 -0.52112 D19 -2.56042 0.00004 0.00000 0.00004 0.00004 -2.56038 D20 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D21 3.12811 -0.00001 0.00000 -0.00001 -0.00001 3.12811 D22 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D23 -3.13366 0.00000 0.00000 0.00000 0.00000 -3.13365 D24 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D25 3.12985 0.00000 0.00000 0.00000 0.00000 3.12985 D26 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D27 3.14044 0.00001 0.00000 0.00001 0.00001 3.14044 D28 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D29 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D30 1.14064 0.00011 0.00000 0.00012 0.00012 1.14076 D31 -3.02887 0.00010 0.00000 0.00011 0.00011 -3.02876 D32 -0.90706 0.00011 0.00000 0.00011 0.00011 -0.90695 D33 -3.03557 0.00010 0.00000 0.00011 0.00011 -3.03546 D34 -0.92189 0.00009 0.00000 0.00010 0.00010 -0.92179 D35 1.19992 0.00010 0.00000 0.00010 0.00010 1.20002 D36 -0.95103 0.00010 0.00000 0.00010 0.00010 -0.95093 D37 1.16265 0.00009 0.00000 0.00009 0.00009 1.16275 D38 -2.99873 0.00009 0.00000 0.00010 0.00010 -2.99863 D39 -1.00629 0.00000 0.00000 0.00000 0.00000 -1.00629 D40 1.13265 0.00000 0.00000 0.00000 0.00000 1.13266 D41 -3.09151 0.00000 0.00000 0.00000 0.00000 -3.09151 D42 -3.11279 0.00001 0.00000 0.00001 0.00001 -3.11279 D43 -0.97385 0.00001 0.00000 0.00001 0.00001 -0.97384 D44 1.08517 0.00001 0.00000 0.00001 0.00001 1.08518 D45 1.05397 -0.00000 0.00000 -0.00000 -0.00000 1.05397 D46 -3.09027 0.00000 0.00000 0.00000 0.00000 -3.09027 D47 -1.03125 0.00000 0.00000 0.00000 0.00000 -1.03125 D48 -0.00472 0.00003 0.00000 0.00003 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0.00003 0.00003 0.21694 D68 -2.92839 0.00002 0.00000 0.00003 0.00003 -2.92837 D69 -0.00837 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D71 3.11548 0.00000 0.00000 0.00000 0.00000 3.11548 D72 -0.01726 0.00000 0.00000 0.00000 0.00000 -0.01726 D73 3.00829 0.00000 0.00000 0.00000 0.00000 3.00829 D74 -0.13407 -0.00000 0.00000 -0.00000 -0.00000 -0.13407 D75 -0.14262 0.00000 0.00000 0.00000 0.00000 -0.14261 D76 2.99822 0.00000 0.00000 0.00000 0.00000 2.99822 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.01587 0.00000 0.00000 0.00000 0.00000 -0.01587 D79 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D80 3.12647 0.00000 0.00000 0.00000 0.00000 3.12648 D81 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D82 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D89 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D95 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11646 -0.00001 0.00000 -0.00001 -0.00001 -3.11647 D102 0.02258 -0.00001 0.00000 -0.00001 -0.00001 0.02258 D103 -0.00545 -0.00000 0.00000 -0.00000 -0.00000 -0.00546 D104 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D105 -0.00068 0.00001 0.00000 0.00001 0.00001 -0.00066 D106 3.11638 0.00000 0.00000 0.00000 0.00000 3.11638 D107 -3.11108 0.00001 0.00000 0.00001 0.00001 -3.11107 D108 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D109 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D110 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D111 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D112 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D113 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13769 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D118 3.13402 -0.00000 0.00000 -0.00000 -0.00000 3.13402 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D121 3.11533 -0.00001 0.00000 -0.00001 -0.00001 3.11533 D122 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D123 -0.02119 -0.00000 0.00000 -0.00000 -0.00000 -0.02120 D124 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031529 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.350521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898938 8.114693 6.741974 2 9 0 -1.881185 10.883720 2.940446 3 9 0 2.409887 9.404503 -0.036479 4 8 0 1.159855 8.356961 4.469521 5 7 0 1.095568 11.267965 4.971829 6 7 0 2.333531 11.022855 5.475418 7 7 0 2.350282 12.881828 4.161627 8 7 0 -0.470385 7.313559 6.522201 9 7 0 3.592367 3.987728 12.070826 10 6 0 3.037616 12.021374 4.958678 11 6 0 1.130948 12.368043 4.191773 12 6 0 -0.005325 10.355185 5.189595 13 6 0 0.020873 9.149049 4.215555 14 6 0 -1.282044 8.306513 4.406112 15 6 0 -1.282884 7.080809 3.493365 16 6 0 -1.426799 7.885760 5.838786 17 6 0 -2.153933 7.392220 8.103815 18 6 0 -0.859275 7.029294 7.814361 19 6 0 2.829235 4.509533 11.343395 20 6 0 0.084058 6.385724 8.729738 21 6 0 -0.218145 6.224785 10.091710 22 6 0 0.674973 5.610379 10.951206 23 6 0 1.905484 5.140896 10.463031 24 6 0 2.220608 5.298896 9.104747 25 6 0 1.317605 5.914125 8.253962 26 6 0 0.135506 9.638915 2.781512 27 6 0 1.233317 9.284711 1.995370 28 6 0 1.338308 9.764045 0.698589 29 6 0 0.386300 10.597632 0.131642 30 6 0 -0.710159 10.962270 0.905696 31 6 0 -0.812794 10.482431 2.201256 32 1 0 4.091021 12.133736 5.176319 33 1 0 0.252231 12.753055 3.691661 34 1 0 0.998357 7.909964 5.320265 35 1 0 -2.133093 8.944524 4.149529 36 1 0 -2.705123 7.262309 9.023982 37 1 0 -1.158883 6.592837 10.488692 38 1 0 0.431731 5.493478 12.001760 39 1 0 3.170334 4.936370 8.726030 40 1 0 1.559223 6.030640 7.203126 41 1 0 1.999835 8.638345 2.403482 42 1 0 0.503794 10.952333 -0.885629 43 1 0 -1.482849 11.616872 0.519219 44 1 0 -0.933378 10.920296 5.081014 45 1 0 0.059326 9.992305 6.217995 46 1 0 -0.410970 6.454874 3.697632 47 1 0 -2.183223 6.482844 3.650602 48 1 0 -1.252147 7.381823 2.443024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811959 0.000000 3 F 8.706013 5.428027 0.000000 4 O 4.657955 4.239164 4.792073 0.000000 5 N 5.388192 3.624254 5.503006 2.954723 0.000000 6 N 6.118848 4.920292 5.745076 3.081612 1.358762 7 N 7.545733 4.836221 5.451553 4.688959 2.198929 8 N 2.566708 5.250274 7.462192 2.821324 4.526940 9 N 9.357646 12.683782 13.316402 9.098745 10.470512 10 C 7.327003 5.437106 5.673945 4.146466 2.083111 11 C 6.390187 3.583571 5.319433 4.020790 1.349040 12 C 3.975259 2.976050 5.835143 2.422613 1.446566 13 C 3.997246 2.872771 4.883897 1.410384 2.493336 14 C 2.847348 3.024755 5.879843 2.443244 3.839697 15 C 3.772798 3.889193 5.612123 2.923768 5.037377 16 C 1.742226 4.194592 7.179518 2.964405 4.307349 17 C 1.712195 6.239018 9.546839 5.011987 5.948949 18 C 2.547220 6.297297 8.829764 4.126445 5.465138 19 C 8.184267 11.551099 12.395085 8.052309 9.448749 20 C 3.979800 7.590128 9.558717 4.815866 6.243501 21 C 4.688191 8.695514 10.936059 6.168798 7.305661 22 C 6.063173 9.925439 11.753065 7.056278 8.242459 23 C 6.765516 10.193536 11.343390 6.842602 8.267421 24 C 6.302473 9.274351 10.022668 5.653520 7.346871 25 C 4.990776 7.947490 9.061305 4.507142 6.283733 26 C 5.216931 2.375256 3.628889 2.354161 2.893615 27 C 6.401151 3.626310 2.350974 2.643396 3.579326 28 C 7.562878 4.079796 1.348287 4.028853 4.536659 29 C 7.788085 3.621149 2.355149 4.943297 4.937592 30 C 6.852853 2.348974 3.612343 4.794313 4.459544 31 C 5.529584 1.359741 4.068791 3.681574 3.454704 32 H 8.213618 6.498378 6.119493 4.832735 3.124759 33 H 6.383469 2.934314 5.455943 4.555710 2.134371 34 H 4.153562 4.774780 5.737663 0.974502 3.377429 35 H 2.827704 2.299092 6.194588 3.360228 4.061872 36 H 2.443703 7.127616 10.622819 6.072844 6.849122 37 H 4.402469 8.712601 11.463892 6.687235 7.574639 38 H 6.754959 10.794058 12.811262 8.091003 9.121694 39 H 7.132620 9.714000 9.865296 5.818964 7.647730 40 H 4.942786 7.318418 8.032340 3.611629 5.711676 41 H 6.564656 4.515791 2.590087 2.247946 3.785367 42 H 8.821060 4.509067 2.598081 5.986986 5.895730 43 H 7.279646 2.560962 4.511849 5.763315 5.157103 44 H 3.807049 2.341304 6.297919 3.365447 2.061411 45 H 3.542783 3.911845 6.707391 2.634896 2.062531 46 H 4.267669 4.727530 5.531830 2.584809 5.201834 47 H 3.568159 4.468026 6.574749 3.919070 5.949243 48 H 4.661544 3.592549 4.863092 3.297778 5.196991 6 7 8 9 10 6 N 0.000000 7 N 2.276425 0.000000 8 N 4.766191 6.673387 0.000000 9 N 9.725075 11.966755 7.639001 0.000000 10 C 1.326573 1.359449 6.075705 10.743829 0.000000 11 C 2.214381 1.323503 5.791629 11.762981 2.084156 12 C 2.449025 3.604098 3.353150 10.041874 3.476923 13 C 3.232150 4.400307 2.988473 10.054853 4.231220 14 C 4.646968 5.846971 2.474386 10.057815 5.724071 15 C 5.704973 6.877376 3.144547 10.339635 6.724809 16 C 4.910548 6.483818 1.307363 8.900843 6.148893 17 C 6.342501 8.121860 2.311283 7.768378 7.633684 18 C 5.622561 7.608934 1.379029 6.869187 6.947053 19 C 8.780788 11.040947 6.480275 1.176353 9.860820 20 C 6.095384 8.258497 2.457947 5.405690 7.396279 21 C 7.130405 9.277873 3.740381 4.841624 8.399312 22 C 7.875910 10.088559 4.881470 3.521041 9.088087 23 C 7.723791 9.991375 5.088748 2.600072 8.883727 24 C 6.778531 9.052741 4.239086 3.521151 7.940346 25 C 5.903519 8.146319 2.855577 4.842932 7.149533 26 C 3.742157 4.162504 4.446026 11.409521 4.340324 27 C 4.042567 4.345058 5.223049 11.624886 4.418825 28 C 5.039163 4.768364 6.571964 12.952776 5.111902 29 C 5.703373 5.031456 7.235903 14.018338 5.688303 30 C 5.490909 4.863341 6.701919 13.849769 5.620870 31 C 4.572915 4.427777 5.369317 12.609323 4.979697 32 H 2.100545 2.149282 6.771406 10.683648 1.081506 33 H 3.241480 2.153896 6.174322 12.577674 3.146278 34 H 3.390700 5.281058 1.989360 8.226962 4.603587 35 H 5.101782 5.966839 3.324788 10.958908 6.071076 36 H 7.219560 8.987692 3.354935 7.724281 8.494377 37 H 7.546849 9.586314 4.089807 5.644831 8.812529 38 H 8.762647 10.942406 5.843977 3.501667 9.950329 39 H 6.950684 9.199813 4.874702 3.502241 8.025449 40 H 5.339170 7.537591 2.495766 5.657001 6.565980 41 H 3.903080 4.606629 4.982057 10.845365 4.364734 42 H 6.619352 5.710276 8.310574 15.030460 6.459027 43 H 6.283433 5.436924 7.455159 14.744534 6.348782 44 H 3.292229 3.933866 3.911513 10.835144 4.122637 45 H 2.604892 4.222141 2.747511 9.099064 3.817487 46 H 5.617763 7.010388 2.952805 9.603327 6.668501 47 H 6.659033 7.858804 3.445284 10.511100 7.722923 48 H 5.942189 6.795671 4.153974 11.299724 6.801178 11 12 13 14 15 11 C 0.000000 12 C 2.517610 0.000000 13 C 3.405107 1.550550 0.000000 14 C 4.729111 2.537896 1.563256 0.000000 15 C 5.853990 3.902678 2.549305 1.528221 0.000000 16 C 5.417156 2.922345 2.515259 1.500181 2.483879 17 C 7.131152 4.678500 4.789029 3.907574 4.702335 18 C 6.751768 4.322058 4.268422 3.664176 4.342016 19 C 10.760393 8.948499 8.956456 8.913225 9.227348 20 C 7.581374 5.319513 5.293184 4.924369 5.456306 21 C 8.623742 6.413753 6.567925 6.147479 6.738294 22 C 9.568901 7.494808 7.636689 7.344203 7.849507 23 C 9.600012 7.658272 7.658198 7.541070 7.906023 24 C 8.677414 6.771208 6.600508 6.587223 6.851079 25 C 7.628189 5.555494 5.334321 5.223758 5.548602 26 C 3.229222 2.516295 1.519734 2.534575 3.010395 27 C 3.787030 3.589321 2.533308 3.618783 3.665030 28 C 4.361896 4.724821 3.805642 4.768267 4.677732 29 C 4.491494 5.078881 4.348595 5.128712 5.143482 30 C 4.020469 4.383735 3.844132 4.430915 4.699977 31 C 3.360925 3.098123 2.555447 3.133082 3.669001 32 H 3.128300 4.465811 5.137853 6.641588 7.565929 33 H 1.081892 2.839000 3.649227 4.757749 5.879650 34 H 4.600602 2.646424 1.926444 2.488605 3.037947 35 H 4.730352 2.756647 2.164661 1.094155 2.151009 36 H 8.008383 5.617590 5.840531 4.943707 5.713443 37 H 8.845763 6.600484 6.875921 6.320573 7.013423 38 H 10.428060 8.380501 8.611445 8.279134 8.823395 39 H 8.941383 7.207964 6.928935 7.059974 7.197954 40 H 7.029534 5.020340 4.584384 4.590827 4.789860 41 H 4.226534 3.838051 2.731432 3.858934 3.793417 42 H 5.308254 6.125694 5.432046 6.179975 6.111997 43 H 4.569885 5.058394 4.691933 5.109475 5.427836 44 H 2.673605 1.091981 2.190189 2.721933 4.169466 45 H 3.301223 1.092460 2.173091 2.814976 4.207368 46 H 6.130844 4.195585 2.777285 2.165475 1.092590 47 H 6.775851 4.701783 3.505119 2.169951 1.092197 48 H 5.796521 4.235458 2.808119 2.170175 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733916 6.605810 5.692836 0.000000 20 C 3.590320 2.532473 1.463548 4.229337 0.000000 21 C 4.723034 3.010300 2.498920 3.714207 1.404349 22 C 5.977595 4.391503 3.769221 2.450820 2.425956 23 C 6.326297 5.207036 4.269121 1.423719 2.805619 24 C 5.537323 4.951816 3.760991 2.450523 2.426247 25 C 4.153574 3.776094 2.485087 3.715172 1.403712 26 C 3.855032 6.214184 5.755805 10.337920 6.779918 27 C 4.879050 7.236581 6.582288 10.617668 7.421364 28 C 6.131508 8.524006 7.933628 11.964308 8.802587 29 C 6.573664 8.960078 8.562048 12.989853 9.579080 30 C 5.857803 8.163496 7.951113 12.771480 9.098966 31 C 4.511244 6.796195 6.590392 11.511672 7.759409 32 H 6.995034 8.369688 7.584196 9.887032 7.856347 33 H 5.578516 7.348148 7.140976 11.538875 8.121170 34 H 2.480087 4.237115 3.232165 7.154939 3.844965 35 H 2.115046 4.248113 4.326859 9.800283 5.695746 36 H 3.488306 1.080460 2.219152 6.602013 2.938454 37 H 4.833742 2.704954 2.726226 4.579930 2.163728 38 H 6.867270 5.048252 4.643246 2.673877 3.409268 39 H 6.178083 5.896284 4.631330 2.673787 3.409654 40 H 3.770838 4.056189 2.687015 4.590046 2.152380 41 H 4.910145 7.162432 6.327810 9.882158 6.983267 42 H 7.638639 10.027364 9.640437 14.016646 10.652951 43 H 6.497856 8.707706 8.640245 13.648119 9.860666 44 H 3.166400 4.803583 4.755689 9.719699 5.908528 45 H 2.605744 3.900677 3.488789 8.000182 4.395098 46 H 2.768371 4.830216 4.180717 8.528832 5.056869 47 H 2.707120 4.545210 4.403219 9.391367 5.563059 48 H 3.437391 5.732180 5.397211 10.204133 6.503878 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789065 2.428048 1.403283 0.000000 25 C 2.415027 2.789330 2.413187 1.384831 0.000000 26 C 8.075912 9.124913 9.075833 7.947750 6.724518 27 C 8.776139 9.696364 9.451154 8.210038 7.109004 28 C 10.157738 11.081927 10.818481 9.559263 8.479739 29 C 10.894499 11.917172 11.782253 10.581016 9.422030 30 C 10.347400 11.466194 11.492286 10.386898 9.142900 31 C 8.985567 10.124819 10.206761 9.150342 7.876755 32 H 8.811679 9.358039 9.034695 8.102224 7.473105 33 H 9.154244 10.193013 10.321321 9.420218 8.289788 34 H 5.204460 6.090991 5.910894 4.757508 3.562566 35 H 6.809811 8.078649 8.404642 7.536544 6.159302 36 H 2.898544 4.227069 5.275315 5.303238 4.311945 37 H 1.085378 2.131237 3.391038 3.874345 3.404065 38 H 2.146028 1.084664 2.159618 3.410370 3.873978 39 H 3.873872 3.410648 2.158437 1.084818 2.147430 40 H 3.397153 3.873837 3.396840 2.142205 1.084533 41 H 8.357845 9.164465 8.786205 7.490502 6.489602 42 H 11.973841 12.987549 12.826910 11.606740 10.467949 43 H 11.059235 12.229494 12.340927 11.284668 10.009502 44 H 6.904090 8.077200 8.392063 7.598565 6.340053 45 H 5.410810 6.479474 6.705580 5.918832 4.728634 46 H 6.401121 7.382870 7.270703 6.123592 4.903114 47 H 6.739140 7.888555 8.057763 7.109372 5.811210 48 H 7.804505 8.901740 8.905779 7.795971 6.521102 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408518 1.386515 0.000000 29 C 2.829107 2.432011 1.386584 0.000000 30 C 2.446446 2.789031 2.382195 1.390807 0.000000 31 C 1.395524 2.379809 2.720538 2.394660 1.385372 32 H 5.254078 5.138274 5.765669 6.444637 6.531607 33 H 3.246516 3.983635 4.367176 4.163840 3.448870 34 H 3.190462 3.605560 4.991299 5.875370 5.632407 35 H 2.738648 4.011091 4.962986 5.022303 4.076579 36 H 7.258503 8.306793 9.587502 9.987742 9.142000 37 H 8.387769 9.225256 10.589554 11.211354 10.541685 38 H 10.113623 10.730509 12.116984 12.921073 12.423133 39 H 8.164644 8.243900 9.544767 10.661343 10.607889 40 H 5.881947 6.149466 7.503074 8.499356 8.314367 41 H 2.149366 1.082541 2.147435 3.406399 3.871441 42 H 3.912623 3.407832 2.148997 1.083724 2.163937 43 H 3.413115 3.872410 3.379951 2.163975 1.083937 44 H 2.841154 4.109854 5.069824 5.132440 4.181491 45 H 3.455446 4.439539 5.670250 6.125114 5.454673 46 H 3.357980 3.689086 4.796337 5.523981 5.310465 47 H 4.011559 4.718368 5.646400 5.993079 5.456160 48 H 2.671071 3.162105 3.927912 4.285840 3.934048 31 32 33 34 35 31 C 0.000000 32 H 5.968686 0.000000 33 H 2.917416 4.162220 0.000000 34 H 4.430132 5.236940 5.163776 0.000000 35 H 2.811426 7.068591 4.517115 3.499559 0.000000 36 H 7.778154 9.204504 8.205357 5.277570 5.188194 37 H 9.161349 9.299697 9.281118 5.753360 6.831142 38 H 11.067446 10.201474 11.035915 7.127612 8.952405 39 H 9.444404 8.077759 9.744781 5.015873 8.070687 40 H 7.103775 6.911276 7.696070 2.718750 5.607885 41 H 3.369337 4.927418 4.652351 3.168773 4.497057 42 H 3.388667 7.142208 4.925187 6.929193 6.028041 43 H 2.136629 7.281742 3.790225 6.553441 4.554494 44 H 2.915351 5.169730 2.587465 3.584820 2.492119 45 H 4.139445 4.682455 3.747174 2.454352 3.191097 46 H 4.315301 7.396210 6.333005 2.595463 3.060764 47 H 4.469382 8.580591 6.726713 3.866122 2.512231 48 H 3.140900 7.655131 5.715976 3.690829 2.475936 36 37 38 39 40 36 H 0.000000 37 H 2.232583 0.000000 38 H 4.672876 2.455202 0.000000 39 H 6.326117 4.959131 4.305894 0.000000 40 H 4.797621 4.301059 4.958494 2.472315 0.000000 41 H 8.237787 8.918085 10.221354 7.419522 5.480042 42 H 11.050512 12.294099 13.996038 11.648443 9.527064 43 H 9.632610 11.168540 13.153339 11.559973 9.226853 44 H 5.662768 6.929700 8.900033 8.119973 5.884314 45 H 4.792559 5.592788 7.336898 6.444462 4.349134 46 H 5.855347 6.833513 8.401962 6.357387 4.043529 47 H 5.454646 6.915262 8.806740 7.537382 5.179848 48 H 6.740507 8.084799 9.887908 8.063172 5.691052 41 42 43 44 45 41 H 0.000000 42 H 4.290796 0.000000 43 H 4.954913 2.522292 0.000000 44 H 4.580417 6.137370 4.647269 0.000000 45 H 4.488797 7.181969 6.123200 1.771822 0.000000 46 H 3.500622 6.486155 6.156092 4.703897 4.368847 47 H 4.868210 6.911858 6.054282 4.826921 4.892530 48 H 3.486517 5.187658 4.657241 4.425087 4.773362 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399434 0.0702488 0.0646366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5939607261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000528 -0.000264 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2942 2736. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978165 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008890 -0.000034108 0.000012208 2 9 0.000005209 0.000009687 0.000006823 3 9 -0.000003652 -0.000000861 -0.000000806 4 8 -0.000057981 -0.000061655 0.000075846 5 7 -0.000123823 0.000177950 0.000120434 6 7 0.000034161 -0.000064917 -0.000114133 7 7 0.000002570 -0.000010500 -0.000013083 8 7 0.000012592 0.000025112 0.000003228 9 7 -0.010061706 0.006882241 -0.009588897 10 6 0.000003880 -0.000012700 -0.000018660 11 6 -0.000005149 0.000007399 -0.000001069 12 6 0.000015631 -0.000053561 -0.000072677 13 6 0.000030193 -0.000015149 0.000002669 14 6 -0.000037093 0.000019940 -0.000087275 15 6 -0.000020568 -0.000003153 0.000003412 16 6 0.000020469 0.000006969 0.000012314 17 6 -0.000016180 0.000005155 0.000000267 18 6 0.000025558 -0.000011936 0.000002478 19 6 0.009794483 -0.006694535 0.009326144 20 6 -0.000041812 0.000028281 -0.000037214 21 6 0.000031024 -0.000033415 0.000075123 22 6 -0.000193135 0.000078566 0.000065676 23 6 0.000336258 -0.000230145 0.000322934 24 6 0.000042673 0.000030299 -0.000218790 25 6 0.000074936 -0.000035217 0.000023673 26 6 0.000107093 0.000007416 0.000011186 27 6 -0.000023867 -0.000038005 -0.000014640 28 6 -0.000002265 -0.000000790 -0.000000960 29 6 -0.000002733 -0.000000430 0.000000041 30 6 -0.000003697 -0.000001788 -0.000000053 31 6 0.000013887 0.000019733 0.000006052 32 1 -0.000000644 0.000001855 0.000000614 33 1 -0.000007676 0.000011391 0.000021126 34 1 0.000006588 0.000011180 0.000001550 35 1 0.000009537 0.000017566 0.000007215 36 1 0.000000871 0.000004000 0.000003497 37 1 0.000008936 -0.000005775 0.000006896 38 1 0.000003624 0.000002078 -0.000007706 39 1 -0.000006208 0.000002378 -0.000000148 40 1 0.000006886 -0.000004628 0.000004249 41 1 0.000001681 0.000004964 0.000001034 42 1 -0.000003428 -0.000000962 -0.000000420 43 1 -0.000001292 0.000001308 0.000001342 44 1 -0.000063880 -0.000098238 0.000040357 45 1 0.000100288 0.000056308 0.000013694 46 1 -0.000004986 -0.000003596 0.000005418 47 1 -0.000004108 0.000003527 -0.000003540 48 1 0.000005746 0.000000764 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061706 RMS 0.001804366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510701 RMS 0.000962729 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 Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316252 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56954 0.00000 0.00000 0.00000 0.00000 2.56954 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66524 0.00000 0.00000 0.00000 0.00000 2.66524 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84153 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54932 0.00000 0.00000 0.00000 0.00000 2.54932 R9 2.73361 -0.00000 0.00000 -0.00001 -0.00001 2.73360 R10 2.50686 0.00000 0.00000 0.00000 0.00000 2.50686 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50105 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93011 0.00000 0.00000 0.00001 0.00001 2.93012 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R25 2.06765 0.00000 0.00000 0.00000 0.00000 2.06766 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65402 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63716 -0.00000 0.00000 -0.00001 -0.00001 2.63715 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85560 0.00000 0.00000 0.00000 0.00000 1.85561 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12205 0.00001 0.00000 0.00002 0.00002 2.12207 A5 2.24152 -0.00001 0.00000 -0.00004 -0.00004 2.24148 A6 1.77564 -0.00000 0.00000 -0.00000 -0.00000 1.77564 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13671 -0.00000 0.00000 -0.00001 -0.00001 2.13669 A14 2.21380 0.00000 0.00000 0.00001 0.00001 2.21381 A15 1.96428 0.00000 0.00000 0.00001 0.00001 1.96429 A16 1.88102 -0.00001 0.00000 -0.00003 -0.00003 1.88100 A17 1.88207 0.00001 0.00000 0.00004 0.00004 1.88211 A18 1.93313 0.00000 0.00000 0.00001 0.00001 1.93313 A19 1.90919 -0.00001 0.00000 -0.00002 -0.00002 1.90917 A20 1.89210 -0.00000 0.00000 -0.00001 -0.00001 1.89209 A21 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A22 1.92671 0.00000 0.00000 0.00001 0.00001 1.92671 A23 1.86505 -0.00000 0.00000 -0.00000 -0.00000 1.86505 A24 1.90561 -0.00000 0.00000 -0.00001 -0.00001 1.90559 A25 1.92123 0.00001 0.00000 0.00003 0.00003 1.92126 A26 1.93010 -0.00001 0.00000 -0.00002 -0.00002 1.93008 A27 1.93899 0.00000 0.00000 0.00001 0.00001 1.93899 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88118 -0.00000 0.00000 -0.00001 -0.00001 1.88116 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88856 -0.00000 0.00000 -0.00001 -0.00001 1.88855 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14095 -0.00001 0.00000 -0.00003 -0.00003 2.14092 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08854 A47 2.20326 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09689 -0.00002 0.00000 -0.00006 -0.00006 2.09683 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031864 0.000006 NO RMS Displacement 0.003163 0.000004 NO Predicted change in Energy=-8.351948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898359 8.114118 6.742590 2 9 0 -1.880762 10.883626 2.941331 3 9 0 2.409702 9.404195 -0.036358 4 8 0 1.160352 8.356642 4.469833 5 7 0 1.095782 11.267859 4.972063 6 7 0 2.334084 11.022865 5.474874 7 7 0 2.349749 12.882053 4.161369 8 7 0 -0.469739 7.313178 6.522676 9 7 0 3.575505 3.999610 12.054356 10 6 0 3.037696 12.021585 4.957879 11 6 0 1.130521 12.368059 4.192149 12 6 0 -0.004803 10.354796 5.190166 13 6 0 0.021325 9.148724 4.216036 14 6 0 -1.281567 8.306158 4.406676 15 6 0 -1.282482 7.080492 3.493879 16 6 0 -1.426208 7.885333 5.839340 17 6 0 -2.153290 7.391656 8.104355 18 6 0 -0.858603 7.028843 7.814821 19 6 0 2.829534 4.509627 11.343254 20 6 0 0.084740 6.385338 8.730121 21 6 0 -0.217553 6.224351 10.092171 22 6 0 0.675448 5.610061 10.951653 23 6 0 1.906216 5.140621 10.463333 24 6 0 2.221436 5.298702 9.104801 25 6 0 1.318392 5.913849 8.254209 26 6 0 0.135787 9.638655 2.782002 27 6 0 1.233449 9.284403 1.995673 28 6 0 1.338268 9.763786 0.698896 29 6 0 0.386233 10.597470 0.132137 30 6 0 -0.710072 10.962162 0.906383 31 6 0 -0.812535 10.482270 2.201936 32 1 0 4.091209 12.134094 5.174921 33 1 0 0.251439 12.752991 3.692616 34 1 0 0.998968 7.909611 5.320571 35 1 0 -2.132641 8.944180 4.150199 36 1 0 -2.704442 7.261669 9.024536 37 1 0 -1.158325 6.592325 10.489118 38 1 0 0.432185 5.493121 12.002184 39 1 0 3.171172 4.936280 8.726046 40 1 0 1.559953 6.030445 7.203375 41 1 0 1.999986 8.637965 2.403636 42 1 0 0.503592 10.952208 -0.885136 43 1 0 -1.482769 11.616848 0.520062 44 1 0 -0.933017 10.919710 5.081949 45 1 0 0.060274 9.991846 6.218514 46 1 0 -0.410555 6.454546 3.698054 47 1 0 -2.182810 6.482524 3.651158 48 1 0 -1.251822 7.381556 2.443552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811990 0.000000 3 F 8.705972 5.428023 0.000000 4 O 4.658045 4.239144 4.792077 0.000000 5 N 5.388322 3.623717 5.503082 2.954926 0.000000 6 N 6.119344 4.919671 5.744518 3.081639 1.358762 7 N 7.545763 4.835228 5.451606 4.689260 2.198927 8 N 2.566723 5.250249 7.462202 2.821378 4.527113 9 N 9.330324 12.657320 13.294886 9.074232 10.446786 10 C 7.327363 5.436235 5.673404 4.146615 2.083107 11 C 6.390043 3.582725 5.319874 4.021127 1.349042 12 C 3.975340 2.975927 5.835240 2.422619 1.446561 13 C 3.997304 2.872750 4.883899 1.410386 2.493345 14 C 2.847348 3.024832 5.879771 2.443257 3.839677 15 C 3.772740 3.889354 5.611986 2.923778 5.037381 16 C 1.742249 4.194620 7.179483 2.964452 4.307445 17 C 1.712157 6.238986 9.546853 5.012102 5.949174 18 C 2.547177 6.297227 8.829787 4.126521 5.465359 19 C 8.183350 11.550197 12.394701 8.051684 9.448368 20 C 3.979678 7.589986 9.558771 4.815915 6.243734 21 C 4.688031 8.695380 10.936223 6.168953 7.305979 22 C 6.062888 9.925218 11.753275 7.056403 8.242745 23 C 6.765320 10.193322 11.343503 6.842598 8.267641 24 C 6.302294 9.274037 10.022539 5.653302 7.346935 25 C 4.990708 7.947323 9.061290 4.507074 6.283905 26 C 5.216945 2.375249 3.628886 2.354159 2.893487 27 C 6.401143 3.626306 2.350972 2.643398 3.579378 28 C 7.562847 4.079793 1.348286 4.028855 4.536628 29 C 7.788047 3.621149 2.355148 4.943296 4.937385 30 C 6.852829 2.348978 3.612342 4.794308 4.459183 31 C 5.529589 1.359743 4.068785 3.681567 3.454335 32 H 8.214125 6.497464 6.118598 4.832826 3.124755 33 H 6.383002 2.933468 5.456902 4.556102 2.134366 34 H 4.153688 4.774767 5.737651 0.974494 3.377671 35 H 2.827688 2.299186 6.194494 3.360233 4.061731 36 H 2.443676 7.127581 10.622838 6.072967 6.849365 37 H 4.402277 8.712420 11.463990 6.687366 7.574926 38 H 6.754663 10.793810 12.811462 8.091124 9.121982 39 H 7.132458 9.713696 9.865182 5.818730 7.647778 40 H 4.942728 7.318258 8.032309 3.611527 5.711804 41 H 6.564657 4.515785 2.590086 2.247954 3.785597 42 H 8.821011 4.509069 2.598081 5.986985 5.895516 43 H 7.279620 2.560968 4.511848 5.763308 5.156650 44 H 3.806790 2.341318 6.298223 3.365441 2.061385 45 H 3.543167 3.911882 6.707352 2.634758 2.062553 46 H 4.267617 4.727673 5.531737 2.584834 5.201936 47 H 3.568062 4.468197 6.574580 3.919092 5.949234 48 H 4.661487 3.592748 4.862898 3.297755 5.196919 6 7 8 9 10 6 N 0.000000 7 N 2.276428 0.000000 8 N 4.766664 6.673653 0.000000 9 N 9.703443 11.945690 7.612044 0.000000 10 C 1.326573 1.359450 6.076165 10.723866 0.000000 11 C 2.214384 1.323500 5.791719 11.739812 2.084155 12 C 2.449034 3.604076 3.353087 10.016192 3.476915 13 C 3.232017 4.400261 2.988471 10.029198 4.231094 14 C 4.646985 5.846832 2.474374 10.031177 5.724007 15 C 5.704927 6.877263 3.144567 10.313759 6.724703 16 C 4.910880 6.483876 1.307342 8.873691 6.149146 17 C 6.343214 8.122127 2.311323 7.741290 7.634323 18 C 5.623239 7.609291 1.379022 6.841872 6.947715 19 C 8.780980 11.041159 6.479434 1.149894 9.861332 20 C 6.096133 8.258999 2.457875 5.378445 7.397097 21 C 7.131340 9.278494 3.740380 4.815280 8.400329 22 C 7.876841 10.089257 4.881383 3.495688 9.089179 23 C 7.724544 9.992059 5.088609 2.572895 8.884702 24 C 6.779019 9.053242 4.238856 3.495857 7.941058 25 C 5.904098 8.146834 2.855476 4.816636 7.150261 26 C 3.741672 4.162201 4.446026 11.384508 4.339801 27 C 4.042090 4.345049 5.223058 11.601352 4.418386 28 C 5.038541 4.768166 6.571969 12.929710 5.111228 29 C 5.702625 5.030847 7.235900 13.994374 5.687367 30 C 5.490144 4.862450 6.701909 13.824637 5.619854 31 C 4.572262 4.427005 5.369306 12.583718 4.978854 32 H 2.100545 2.149282 6.771995 10.665945 1.081506 33 H 3.241480 2.153901 6.174212 12.553477 3.146279 34 H 3.390972 5.281434 1.989444 8.201859 4.603943 35 H 5.101698 5.966472 3.324764 10.931944 6.070844 36 H 7.220349 8.987990 3.354975 7.697959 8.495096 37 H 7.547797 9.586848 4.089797 5.619723 8.813516 38 H 8.763621 10.943114 5.843893 3.480482 9.951470 39 H 6.951067 9.200343 4.874496 3.481161 8.026110 40 H 5.339592 7.538044 2.495677 5.631940 6.566562 41 H 3.902804 4.606978 4.982077 10.822800 4.364618 42 H 6.618567 5.709625 8.310571 15.006856 6.458025 43 H 6.282623 5.435812 7.455145 14.718980 6.347648 44 H 3.292261 3.933803 3.911189 10.808747 4.122630 45 H 2.605036 4.222184 2.747488 9.073080 3.817601 46 H 5.617800 7.010477 2.952836 9.578265 6.668548 47 H 6.659052 7.858650 3.445318 10.485075 7.722850 48 H 5.941950 6.795416 4.153984 11.274227 6.800858 11 12 13 14 15 11 C 0.000000 12 C 2.517583 0.000000 13 C 3.405144 1.550555 0.000000 14 C 4.728977 2.537893 1.563262 0.000000 15 C 5.853932 3.902681 2.549315 1.528220 0.000000 16 C 5.417097 2.922340 2.515278 1.500180 2.483871 17 C 7.131154 4.678536 4.789077 3.907562 4.702299 18 C 6.751859 4.322009 4.268422 3.664135 4.341990 19 C 10.760107 8.947623 8.955696 8.912402 9.226630 20 C 7.581544 5.319389 5.293136 4.924279 5.456259 21 C 8.623962 6.413696 6.567951 6.147430 6.738287 22 C 9.569144 7.494664 7.636658 7.344084 7.849461 23 C 9.600276 7.658061 7.658095 7.540933 7.905958 24 C 8.677560 6.770864 6.600241 6.586972 6.850887 25 C 7.628398 5.555287 5.334195 5.223642 5.548544 26 C 3.229188 2.516322 1.519733 2.534562 3.010391 27 C 3.787352 3.589400 2.533311 3.618730 3.664936 28 C 4.362134 4.724895 3.805642 4.768212 4.677641 29 C 4.491397 5.078922 4.348592 5.128679 5.143448 30 C 4.020023 4.383730 3.844126 4.430916 4.700016 31 C 3.360448 3.098096 2.555439 3.133103 3.669068 32 H 3.128299 4.465808 5.137689 6.641537 7.565801 33 H 1.081892 2.838953 3.649337 4.757553 5.879596 34 H 4.600913 2.646412 1.926444 2.488633 3.037969 35 H 4.730003 2.756640 2.164657 1.094157 2.151013 36 H 8.008379 5.617641 5.840587 4.943699 5.713402 37 H 8.845888 6.600432 6.875922 6.320483 7.013350 38 H 10.428284 8.380360 8.611407 8.279001 8.823326 39 H 8.941578 7.207606 6.928665 7.059739 7.197794 40 H 7.029740 5.020108 4.584237 4.590711 4.789822 41 H 4.227097 3.838155 2.731440 3.858867 3.793276 42 H 5.308154 6.125738 5.432043 6.179939 6.111957 43 H 4.569226 5.058362 4.691925 5.109493 5.427912 44 H 2.673509 1.091980 2.190198 2.721789 4.169375 45 H 3.301208 1.092460 2.173083 2.815109 4.207447 46 H 6.130961 4.195592 2.777305 2.165474 1.092590 47 H 6.775718 4.701782 3.505128 2.169952 1.092197 48 H 5.796409 4.235458 2.808111 2.170168 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733033 6.604929 5.691980 0.000000 20 C 3.590204 2.532397 1.463478 4.228551 0.000000 21 C 4.722953 3.010165 2.498895 3.713519 1.404449 22 C 5.977421 4.391235 3.769080 2.450386 2.425942 23 C 6.326120 5.206872 4.268983 1.423001 2.805551 24 C 5.537075 4.951725 3.760861 2.450121 2.426239 25 C 4.153453 3.776102 2.485072 3.714510 1.403814 26 C 3.855034 6.214203 5.755797 10.337226 6.779882 27 C 4.879032 7.236608 6.582304 10.617120 7.421382 28 C 6.131483 8.524013 7.933634 11.963796 8.802603 29 C 6.573644 8.960060 8.562030 12.989253 9.579054 30 C 5.857798 8.163467 7.951074 12.770759 9.098897 31 C 4.511251 6.796181 6.590354 11.510900 7.759328 32 H 6.995378 8.370547 7.585070 9.888005 7.857444 33 H 5.578263 7.347794 7.140773 11.538279 8.121037 34 H 2.480160 4.237270 3.232276 7.154269 3.845029 35 H 2.115042 4.248071 4.326794 9.799412 5.695624 36 H 3.488311 1.080463 2.219176 6.601142 2.938397 37 H 4.833639 2.704807 2.726214 4.579323 2.163821 38 H 6.867092 5.047988 4.643122 2.673711 3.409276 39 H 6.177854 5.896207 4.631223 2.673673 3.409669 40 H 3.770724 4.056209 2.687020 4.589479 2.152477 41 H 4.910125 7.162484 6.327854 9.881705 6.983331 42 H 7.638615 10.027338 9.640417 14.016076 10.652930 43 H 6.497855 8.707660 8.640190 13.647345 9.860571 44 H 3.166121 4.803246 4.755311 9.718534 5.908090 45 H 2.605916 3.900929 3.488828 7.999155 4.394960 46 H 2.768359 4.830196 4.180711 8.528187 5.056858 47 H 2.707113 4.545146 4.403190 9.390647 5.563012 48 H 3.437380 5.732140 5.397181 10.203437 6.503830 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789336 2.428557 1.403554 0.000000 25 C 2.415294 2.789600 2.413223 1.384702 0.000000 26 C 8.075946 9.124911 9.075768 7.947510 6.724417 27 C 8.776253 9.696481 9.451180 8.209850 7.108947 28 C 10.157844 11.082048 10.818523 9.559089 8.479691 29 C 10.894540 11.917207 11.782239 10.580813 9.421957 30 C 10.347373 11.466128 11.492197 10.386654 9.142794 31 C 8.985527 10.124726 10.206640 9.150077 7.876632 32 H 8.813049 9.359543 9.036047 8.103245 7.474086 33 H 9.154092 10.192882 10.321292 9.420141 8.289776 34 H 5.204632 6.091114 5.910871 4.757275 3.562489 35 H 6.809704 8.078458 8.404468 7.536284 6.159175 36 H 2.898360 4.226730 5.275144 5.303203 4.311986 37 H 1.085368 2.131081 3.391094 3.874607 3.404303 38 H 2.145927 1.084651 2.159881 3.410872 3.874234 39 H 3.874129 3.411150 2.158711 1.084805 2.147338 40 H 3.397392 3.874101 3.396911 2.142061 1.084526 41 H 8.358025 9.164671 8.786292 7.490349 6.489575 42 H 11.973887 12.987596 12.826911 11.606548 10.467884 43 H 11.059162 12.229370 12.340801 11.284407 10.009382 44 H 6.903667 8.076692 8.391568 7.598003 6.339616 45 H 5.410770 6.479281 6.705249 5.918351 4.728317 46 H 6.401170 7.382903 7.270683 6.123420 4.903077 47 H 6.739106 7.888477 8.057702 7.109223 5.811187 48 H 7.804500 8.901705 8.905721 7.795771 6.521035 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386515 0.000000 29 C 2.829105 2.432013 1.386584 0.000000 30 C 2.446445 2.789032 2.382195 1.390806 0.000000 31 C 1.395521 2.379807 2.720533 2.394657 1.385370 32 H 5.253441 5.137621 5.764707 6.443425 6.530401 33 H 3.246795 3.984352 4.367940 4.164306 3.448864 34 H 3.190456 3.605549 4.991289 5.875362 5.632401 35 H 2.738617 4.011022 4.962908 5.022242 4.076554 36 H 7.258526 8.306826 9.587512 9.987723 9.141968 37 H 8.387758 9.225317 10.589598 11.211329 10.541594 38 H 10.113608 10.730615 12.117090 12.921087 12.423041 39 H 8.164407 8.243717 9.544605 10.661155 10.607659 40 H 5.881834 6.149391 7.503014 8.499279 8.314262 41 H 2.149366 1.082541 2.147436 3.406400 3.871443 42 H 3.912621 3.407833 2.148998 1.083724 2.163937 43 H 3.413114 3.872411 3.379952 2.163975 1.083937 44 H 2.841338 4.110098 5.070113 5.132728 4.181729 45 H 3.455440 4.439505 5.670226 6.125114 5.454694 46 H 3.358004 3.689030 4.796290 5.523989 5.310531 47 H 4.011544 4.718261 5.646284 5.993019 5.456180 48 H 2.671049 3.161961 3.927774 4.285787 3.934097 31 32 33 34 35 31 C 0.000000 32 H 5.967735 0.000000 33 H 2.917248 4.162222 0.000000 34 H 4.430125 5.237311 5.164046 0.000000 35 H 2.811429 7.068374 4.516664 3.499583 0.000000 36 H 7.778140 9.205484 8.204951 5.277730 5.188156 37 H 9.161257 9.301048 9.280823 5.753523 6.830988 38 H 11.067331 10.203063 11.035728 7.127735 8.952196 39 H 9.444148 8.078705 9.744805 5.015617 8.070444 40 H 7.103650 6.912048 7.696120 2.718624 5.607761 41 H 3.369335 4.927084 4.653205 3.168761 4.496983 42 H 3.388664 7.140879 4.925669 6.929185 6.027977 43 H 2.136628 7.280418 3.789907 6.553436 4.554490 44 H 2.915535 5.169740 2.587296 3.584718 2.491982 45 H 4.139470 4.682600 3.747082 2.454211 3.191302 46 H 4.315382 7.396234 6.333141 2.595484 3.060767 47 H 4.469437 8.580525 6.726518 3.866165 2.512232 48 H 3.140984 7.654735 5.715966 3.690818 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.232375 0.000000 38 H 4.672534 2.455064 0.000000 39 H 6.326086 4.959380 4.306414 0.000000 40 H 4.797667 4.301261 4.958744 2.472195 0.000000 41 H 8.237849 8.918217 10.221554 7.419368 5.479990 42 H 11.050483 12.294072 13.996062 11.648270 9.526997 43 H 9.632557 11.168400 13.153182 11.559729 9.226740 44 H 5.662439 6.929250 8.899511 8.119436 5.883898 45 H 4.792837 5.592833 7.336735 6.443923 4.348757 46 H 5.855321 6.833498 8.401972 6.357248 4.043519 47 H 5.454573 6.915152 8.806631 7.537273 5.179856 48 H 6.740462 8.084723 9.887846 8.063000 5.691001 41 42 43 44 45 41 H 0.000000 42 H 4.290797 0.000000 43 H 4.954914 2.522293 0.000000 44 H 4.580636 6.137671 4.647477 0.000000 45 H 4.488739 7.181969 6.123232 1.771818 0.000000 46 H 3.500506 6.486159 6.156187 4.703810 4.368856 47 H 4.868061 6.911787 6.054346 4.826776 4.892657 48 H 3.486318 5.187600 4.657344 4.425077 4.773421 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401091 0.0702969 0.0646882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4814955108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000506 0.000201 -0.000280 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1317 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1152. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903597 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009896 -0.000002037 -0.000065313 2 9 0.000004784 0.000012332 0.000005559 3 9 -0.000000981 -0.000001548 -0.000003031 4 8 -0.000050612 -0.000055546 0.000065001 5 7 -0.000122745 0.000179049 0.000117830 6 7 0.000031916 -0.000063799 -0.000115087 7 7 0.000006710 -0.000008820 -0.000012979 8 7 0.000000867 0.000031802 0.000027378 9 7 0.030580432 -0.020905885 0.029127139 10 6 0.000004614 -0.000010475 -0.000020055 11 6 -0.000005938 0.000005301 0.000002064 12 6 0.000012994 -0.000057152 -0.000070926 13 6 0.000020439 -0.000022170 0.000002317 14 6 -0.000035379 0.000014938 -0.000083369 15 6 -0.000018212 0.000005898 -0.000000517 16 6 -0.000047961 0.000041902 -0.000011483 17 6 0.000051339 -0.000023843 0.000000941 18 6 -0.000076009 0.000024536 -0.000009664 19 6 -0.029744158 0.020339722 -0.028338077 20 6 0.000133493 -0.000082100 0.000115419 21 6 -0.000088978 0.000095681 -0.000228835 22 6 0.000598040 -0.000235390 -0.000198957 23 6 -0.001013191 0.000697228 -0.000984264 24 6 -0.000122303 -0.000090954 0.000661745 25 6 -0.000219022 0.000119333 -0.000070264 26 6 0.000111090 0.000008675 0.000015056 27 6 -0.000024818 -0.000036511 -0.000016405 28 6 -0.000005220 0.000000136 0.000000153 29 6 -0.000001311 -0.000000943 -0.000000918 30 6 -0.000004925 -0.000001335 0.000000242 31 6 0.000014510 0.000018840 0.000005710 32 1 -0.000000329 0.000002076 0.000000447 33 1 -0.000007504 0.000010889 0.000020915 34 1 -0.000005682 0.000003174 0.000016003 35 1 0.000009689 0.000017727 0.000004452 36 1 0.000007780 0.000001065 -0.000000395 37 1 -0.000019438 0.000013913 -0.000017745 38 1 0.000001488 -0.000004689 0.000023958 39 1 0.000023329 -0.000009211 -0.000005413 40 1 -0.000018188 0.000010999 -0.000014970 41 1 0.000001597 0.000004688 0.000002177 42 1 -0.000003347 -0.000000946 -0.000000654 43 1 -0.000001396 0.000001496 0.000001052 44 1 -0.000064199 -0.000099092 0.000040662 45 1 0.000099463 0.000053954 0.000012553 46 1 -0.000004319 -0.000004284 0.000005553 47 1 -0.000005002 0.000003935 -0.000002047 48 1 0.000006488 -0.000002559 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.030580432 RMS 0.005480915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122264 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314923 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56954 0.00000 0.00000 0.00000 0.00000 2.56954 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66524 -0.00000 0.00000 -0.00000 -0.00000 2.66524 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54932 0.00000 0.00000 0.00000 0.00000 2.54932 R9 2.73360 0.00000 0.00000 0.00000 0.00000 2.73361 R10 2.50686 0.00000 0.00000 0.00000 0.00000 2.50686 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50105 0.00000 0.00000 0.00000 0.00000 2.50106 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93012 0.00000 0.00000 0.00000 0.00000 2.93012 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83493 0.00000 0.00000 0.00000 0.00000 2.83493 R25 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65402 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85561 -0.00001 0.00000 -0.00001 -0.00001 1.85559 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12207 0.00001 0.00000 0.00001 0.00001 2.12208 A5 2.24148 -0.00001 0.00000 -0.00001 -0.00001 2.24147 A6 1.77564 0.00000 0.00000 0.00000 0.00000 1.77564 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13669 -0.00000 0.00000 -0.00001 -0.00001 2.13669 A14 2.21381 0.00000 0.00000 0.00000 0.00000 2.21381 A15 1.96429 0.00001 0.00000 0.00001 0.00001 1.96430 A16 1.88100 -0.00001 0.00000 -0.00001 -0.00001 1.88098 A17 1.88211 0.00001 0.00000 0.00001 0.00001 1.88212 A18 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A19 1.90917 -0.00001 0.00000 -0.00001 -0.00001 1.90916 A20 1.89209 -0.00000 0.00000 -0.00000 -0.00000 1.89209 A21 1.91494 0.00000 0.00000 0.00000 0.00000 1.91495 A22 1.92671 -0.00001 0.00000 -0.00001 -0.00001 1.92671 A23 1.86505 -0.00000 0.00000 -0.00000 -0.00000 1.86505 A24 1.90559 -0.00001 0.00000 -0.00001 -0.00001 1.90558 A25 1.92126 0.00001 0.00000 0.00001 0.00001 1.92126 A26 1.93008 0.00001 0.00000 0.00001 0.00001 1.93008 A27 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88116 0.00000 0.00000 0.00000 0.00000 1.88117 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88856 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88840 -0.00000 0.00000 -0.00000 -0.00000 1.88840 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93214 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08854 0.00001 0.00000 0.00001 0.00001 2.08855 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07478 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09174 0.00003 0.00000 0.00004 0.00004 2.09177 A66 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07861 0.00000 0.00000 0.00000 0.00000 2.07861 A82 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 A83 2.15060 0.00000 0.00000 0.00000 0.00000 2.15060 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13808 -0.00001 0.00000 -0.00001 -0.00001 3.13807 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12086 -0.00000 0.00000 -0.00000 -0.00000 -3.12086 D5 1.24491 -0.00001 0.00000 -0.00001 -0.00001 1.24490 D6 -0.85599 0.00000 0.00000 0.00000 0.00000 -0.85599 D7 -2.95572 -0.00000 0.00000 -0.00000 -0.00000 -2.95572 D8 0.00823 0.00001 0.00000 0.00001 0.00001 0.00824 D9 3.05552 -0.00005 0.00000 -0.00005 -0.00005 3.05547 D10 -0.01015 -0.00001 0.00000 -0.00001 -0.00001 -0.01016 D11 -3.13397 -0.00000 0.00000 -0.00001 -0.00001 -3.13398 D12 -3.04917 0.00005 0.00000 0.00005 0.00005 -3.04912 D13 0.11020 0.00005 0.00000 0.00005 0.00005 0.11025 D14 -1.41259 0.00010 0.00000 0.00010 0.00010 -1.41249 D15 2.73399 0.00010 0.00000 0.00010 0.00010 2.73409 D16 0.69473 0.00010 0.00000 0.00010 0.00010 0.69484 D17 1.61561 0.00004 0.00000 0.00004 0.00004 1.61565 D18 -0.52100 0.00004 0.00000 0.00004 0.00004 -0.52096 D19 -2.56025 0.00004 0.00000 0.00004 0.00004 -2.56021 D20 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D21 3.12809 -0.00001 0.00000 -0.00001 -0.00001 3.12808 D22 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D23 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13365 D24 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D25 3.12986 0.00000 0.00000 0.00000 0.00000 3.12986 D26 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D27 3.14046 0.00001 0.00000 0.00001 0.00001 3.14046 D28 0.00841 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D29 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D30 1.14110 0.00011 0.00000 0.00012 0.00012 1.14122 D31 -3.02841 0.00010 0.00000 0.00011 0.00011 -3.02830 D32 -0.90661 0.00011 0.00000 0.00011 0.00011 -0.90650 D33 -3.03514 0.00010 0.00000 0.00011 0.00011 -3.03503 D34 -0.92146 0.00009 0.00000 0.00010 0.00010 -0.92136 D35 1.20033 0.00010 0.00000 0.00011 0.00011 1.20044 D36 -0.95062 0.00010 0.00000 0.00010 0.00010 -0.95052 D37 1.16305 0.00009 0.00000 0.00009 0.00009 1.16315 D38 -2.99834 0.00009 0.00000 0.00010 0.00010 -2.99824 D39 -1.00627 0.00000 0.00000 0.00000 0.00000 -1.00627 D40 1.13268 0.00000 0.00000 0.00000 0.00000 1.13269 D41 -3.09149 0.00000 0.00000 0.00000 0.00000 -3.09149 D42 -3.11277 0.00001 0.00000 0.00001 0.00001 -3.11276 D43 -0.97381 0.00001 0.00000 0.00001 0.00001 -0.97380 D44 1.08520 0.00001 0.00000 0.00001 0.00001 1.08521 D45 1.05398 -0.00000 0.00000 -0.00000 -0.00000 1.05398 D46 -3.09025 0.00000 0.00000 0.00000 0.00000 -3.09025 D47 -1.03124 0.00000 0.00000 0.00000 0.00000 -1.03124 D48 -0.00458 0.00003 0.00000 0.00003 0.00003 -0.00455 D49 -3.11390 0.00003 0.00000 0.00003 0.00003 -3.11387 D50 2.07388 0.00004 0.00000 0.00004 0.00004 2.07393 D51 -1.03543 0.00004 0.00000 0.00004 0.00004 -1.03539 D52 -2.10216 0.00004 0.00000 0.00004 0.00004 -2.10212 D53 1.07171 0.00003 0.00000 0.00003 0.00003 1.07174 D54 1.01906 0.00000 0.00000 0.00000 0.00000 1.01906 D55 3.11547 -0.00000 0.00000 -0.00000 -0.00000 3.11547 D56 -1.07395 0.00000 0.00000 0.00000 0.00000 -1.07395 D57 -1.12152 0.00001 0.00000 0.00001 0.00001 -1.12151 D58 0.97489 0.00001 0.00000 0.00001 0.00001 0.97490 D59 3.06866 0.00001 0.00000 0.00001 0.00001 3.06867 D60 3.09051 0.00000 0.00000 0.00000 0.00000 3.09051 D61 -1.09627 0.00000 0.00000 0.00000 0.00000 -1.09627 D62 0.99750 0.00000 0.00000 0.00000 0.00000 0.99751 D63 2.27150 0.00003 0.00000 0.00003 0.00003 2.27153 D64 -0.87382 0.00002 0.00000 0.00002 0.00002 -0.87380 D65 -1.86364 0.00003 0.00000 0.00003 0.00003 -1.86361 D66 1.27422 0.00002 0.00000 0.00002 0.00002 1.27424 D67 0.21703 0.00003 0.00000 0.00003 0.00003 0.21706 D68 -2.92829 0.00002 0.00000 0.00003 0.00003 -2.92827 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D71 3.11548 0.00000 0.00000 0.00000 0.00000 3.11549 D72 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 D73 3.00829 0.00000 0.00000 0.00000 0.00000 3.00829 D74 -0.13406 -0.00000 0.00000 -0.00000 -0.00000 -0.13406 D75 -0.14260 0.00000 0.00000 0.00000 0.00000 -0.14260 D76 2.99823 0.00000 0.00000 0.00000 0.00000 2.99823 D77 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.01586 0.00000 0.00000 0.00000 0.00000 -0.01586 D79 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D80 3.12648 0.00000 0.00000 0.00000 0.00000 3.12648 D81 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13800 D82 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D89 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11648 -0.00001 0.00000 -0.00001 -0.00001 -3.11649 D102 0.02256 -0.00001 0.00000 -0.00001 -0.00001 0.02255 D103 -0.00546 -0.00000 0.00000 -0.00000 -0.00000 -0.00547 D104 3.13357 -0.00000 0.00000 -0.00000 -0.00000 3.13357 D105 -0.00063 0.00001 0.00000 0.00001 0.00001 -0.00062 D106 3.11639 0.00000 0.00000 0.00000 0.00000 3.11640 D107 -3.11105 0.00001 0.00000 0.00001 0.00001 -3.11104 D108 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D109 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D110 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D111 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D112 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D113 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D118 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D121 3.11531 -0.00001 0.00000 -0.00001 -0.00001 3.11530 D122 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D123 -0.02121 -0.00000 0.00000 -0.00001 -0.00001 -0.02122 D124 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031526 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.340986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898938 8.114611 6.741948 2 9 0 -1.880704 10.884139 2.940760 3 9 0 2.409866 9.404146 -0.036502 4 8 0 1.159966 8.356795 4.469574 5 7 0 1.095509 11.268106 4.971724 6 7 0 2.333830 11.023048 5.474458 7 7 0 2.349492 12.882288 4.161023 8 7 0 -0.470359 7.313530 6.522264 9 7 0 3.592188 3.987610 12.070991 10 6 0 3.037450 12.021766 4.957465 11 6 0 1.130249 12.368332 4.191846 12 6 0 -0.005090 10.355051 5.189793 13 6 0 0.021040 9.148983 4.215658 14 6 0 -1.281941 8.306537 4.406167 15 6 0 -1.282878 7.080866 3.493376 16 6 0 -1.426748 7.885744 5.838825 17 6 0 -2.153989 7.392095 8.103797 18 6 0 -0.859309 7.029206 7.814394 19 6 0 2.829081 4.509417 11.343536 20 6 0 0.083991 6.385624 8.729796 21 6 0 -0.218286 6.224617 10.091744 22 6 0 0.674804 5.610205 10.951266 23 6 0 1.905358 5.140783 10.463143 24 6 0 2.220555 5.298849 9.104884 25 6 0 1.317581 5.914084 8.254073 26 6 0 0.135701 9.638903 2.781635 27 6 0 1.233396 9.284513 1.995414 28 6 0 1.338403 9.763875 0.698645 29 6 0 0.386529 10.597675 0.131788 30 6 0 -0.709806 10.962510 0.905925 31 6 0 -0.812457 10.482637 2.201470 32 1 0 4.090978 12.134232 5.174459 33 1 0 0.251152 12.753308 3.692373 34 1 0 0.998438 7.909782 5.320304 35 1 0 -2.132934 8.944632 4.149600 36 1 0 -2.705220 7.262145 9.023933 37 1 0 -1.159059 6.592619 10.488688 38 1 0 0.431504 5.493253 12.001801 39 1 0 3.170314 4.936369 8.726206 40 1 0 1.559257 6.030649 7.203256 41 1 0 1.999812 8.637982 2.403457 42 1 0 0.504033 10.952393 -0.885476 43 1 0 -1.482382 11.617294 0.519526 44 1 0 -0.933289 10.919984 5.081555 45 1 0 0.059946 9.992085 6.218138 46 1 0 -0.411030 6.454839 3.697642 47 1 0 -2.183279 6.482983 3.650571 48 1 0 -1.252086 7.381916 2.443047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812080 0.000000 3 F 8.705957 5.428025 0.000000 4 O 4.658008 4.239152 4.792068 0.000000 5 N 5.388305 3.623546 5.503109 2.955003 0.000000 6 N 6.119428 4.919473 5.744328 3.081665 1.358761 7 N 7.545723 4.834894 5.451636 4.689378 2.198930 8 N 2.566708 5.250285 7.462157 2.821329 4.527118 9 N 9.357646 12.683681 13.316461 9.098737 10.470846 10 C 7.327410 5.435948 5.673227 4.146685 2.083108 11 C 6.389954 3.582440 5.320032 4.021250 1.349042 12 C 3.975313 2.975905 5.835271 2.422622 1.446562 13 C 3.997292 2.872762 4.883898 1.410385 2.493351 14 C 2.847348 3.024891 5.879753 2.443247 3.839664 15 C 3.772731 3.889430 5.611954 2.923772 5.037382 16 C 1.742227 4.194667 7.179458 2.964427 4.307438 17 C 1.712195 6.239071 9.546810 5.012037 5.949166 18 C 2.547221 6.297306 8.829746 4.126474 5.465379 19 C 8.184267 11.551008 12.395135 8.052305 9.449081 20 C 3.979800 7.590099 9.558721 4.815883 6.243790 21 C 4.688188 8.695479 10.936085 6.168838 7.305987 22 C 6.063171 9.925382 11.753105 7.056307 8.242801 23 C 6.765516 10.193462 11.343428 6.842603 8.267747 24 C 6.302475 9.274277 10.022687 5.653493 7.347161 25 C 4.990779 7.947438 9.061305 4.507118 6.284002 26 C 5.216951 2.375251 3.628889 2.354158 2.893445 27 C 6.401128 3.626306 2.350974 2.643391 3.579396 28 C 7.562846 4.079794 1.348287 4.028848 4.536619 29 C 7.788075 3.621150 2.355149 4.943292 4.937318 30 C 6.852882 2.348977 3.612343 4.794308 4.459066 31 C 5.529637 1.359744 4.068787 3.681569 3.454215 32 H 8.214213 6.497162 6.118301 4.832879 3.124757 33 H 6.382827 2.933176 5.457237 4.556239 2.134363 34 H 4.153621 4.774776 5.737649 0.974501 3.377761 35 H 2.827714 2.299261 6.194484 3.360227 4.061682 36 H 2.443702 7.127669 10.622794 6.072900 6.849355 37 H 4.402465 8.712585 11.463923 6.687296 7.574969 38 H 6.754955 10.794000 12.811313 8.091043 9.122051 39 H 7.132624 9.713914 9.865311 5.818911 7.647996 40 H 4.942793 7.318372 8.032317 3.611566 5.711896 41 H 6.564615 4.515785 2.590087 2.247943 3.785672 42 H 8.821044 4.509069 2.598081 5.986981 5.895448 43 H 7.279695 2.560967 4.511849 5.763309 5.156503 44 H 3.806678 2.341342 6.298329 3.365439 2.061377 45 H 3.543202 3.911917 6.707333 2.634710 2.062564 46 H 4.267591 4.727738 5.531699 2.584829 5.201969 47 H 3.568052 4.468283 6.574548 3.919084 5.949227 48 H 4.661493 3.592833 4.862866 3.297756 5.196911 6 7 8 9 10 6 N 0.000000 7 N 2.276429 0.000000 8 N 4.766750 6.673686 0.000000 9 N 9.726001 11.967755 7.639005 0.000000 10 C 1.326575 1.359449 6.076250 10.745122 0.000000 11 C 2.214383 1.323501 5.791703 11.763442 2.084154 12 C 2.449040 3.604074 3.353030 10.041693 3.476918 13 C 3.231980 4.400255 2.988443 10.054805 4.231062 14 C 4.646986 5.846786 2.474388 10.057822 5.723984 15 C 5.704916 6.877235 3.144596 10.339728 6.724677 16 C 4.910946 6.483862 1.307363 8.900846 6.149190 17 C 6.343324 8.122131 2.311282 7.768378 7.634415 18 C 5.623363 7.609342 1.379029 6.869188 6.947836 19 C 8.781728 11.041895 6.480278 1.176353 9.862084 20 C 6.096286 8.259106 2.457948 5.405691 7.397263 21 C 7.131450 9.278552 3.740382 4.841624 8.400451 22 C 7.876971 10.089359 4.881472 3.521040 9.089327 23 C 7.724741 9.992241 5.088751 2.600072 8.884935 24 C 6.779328 9.053559 4.239090 3.521152 7.941412 25 C 5.904282 8.147010 2.855580 4.842933 7.150480 26 C 3.741514 4.162106 4.446007 11.409494 4.339633 27 C 4.041931 4.345057 5.223019 11.624901 4.418247 28 C 5.038331 4.768109 6.571937 12.952800 5.111005 29 C 5.702372 5.030648 7.235887 14.018337 5.687053 30 C 5.489888 4.862152 6.701914 13.849732 5.619513 31 C 4.572047 4.426748 5.369314 12.609270 4.978575 32 H 2.100546 2.149281 6.772115 10.685429 1.081506 33 H 3.241477 2.153904 6.174144 12.577807 3.146278 34 H 3.391085 5.281580 1.989370 8.226952 4.604088 35 H 5.101670 5.966356 3.324783 10.958901 6.070772 36 H 7.220471 8.987993 3.354935 7.724279 8.495200 37 H 7.547945 9.586929 4.089809 5.644829 8.813669 38 H 8.763772 10.943231 5.843979 3.501666 9.951639 39 H 6.951348 9.200666 4.874705 3.502243 8.026451 40 H 5.339734 7.538210 2.495771 5.657001 6.566744 41 H 3.902712 4.607109 4.982017 10.845406 4.364590 42 H 6.618301 5.709410 8.310559 15.030467 6.457686 43 H 6.282352 5.435437 7.455162 14.744479 6.347265 44 H 3.292273 3.933786 3.911069 10.834665 4.122632 45 H 2.605090 4.222205 2.747431 9.098699 3.817647 46 H 5.617817 7.010514 2.952857 9.603434 6.668571 47 H 6.659056 7.858605 3.445363 10.511250 7.722830 48 H 5.941893 6.795359 4.154009 11.299805 6.800781 11 12 13 14 15 11 C 0.000000 12 C 2.517577 0.000000 13 C 3.405161 1.550555 0.000000 14 C 4.728929 2.537879 1.563256 0.000000 15 C 5.853917 3.902674 2.549314 1.528220 0.000000 16 C 5.417045 2.922299 2.515261 1.500182 2.483880 17 C 7.131094 4.678492 4.789053 3.907574 4.702305 18 C 6.751849 4.321975 4.268415 3.664178 4.342036 19 C 10.760820 8.948324 8.956411 8.913232 9.227435 20 C 7.581586 5.319390 5.293161 4.924373 5.456353 21 C 8.623954 6.413663 6.567921 6.147483 6.738322 22 C 9.569194 7.494691 7.636673 7.344207 7.849553 23 C 9.600387 7.658109 7.658159 7.541077 7.906101 24 C 8.677806 6.771013 6.600449 6.587230 6.851179 25 C 7.628506 5.555309 5.334265 5.223765 5.548693 26 C 3.229179 2.516329 1.519734 2.534564 3.010398 27 C 3.787465 3.589422 2.533309 3.618713 3.664913 28 C 4.362221 4.724920 3.805643 4.768202 4.677625 29 C 4.491371 5.078941 4.348596 5.128686 5.143457 30 C 4.019877 4.383737 3.844132 4.430939 4.700051 31 C 3.360290 3.098095 2.555446 3.133131 3.669109 32 H 3.128298 4.465813 5.137645 6.641519 7.565770 33 H 1.081892 2.838937 3.649375 4.757484 5.879579 34 H 4.601028 2.646401 1.926439 2.488612 3.037955 35 H 4.729891 2.756629 2.164654 1.094158 2.151011 36 H 8.008310 5.617598 5.840562 4.943707 5.713403 37 H 8.845904 6.600442 6.875939 6.320576 7.013423 38 H 10.428344 8.380403 8.611438 8.279138 8.823430 39 H 8.941832 7.207740 6.928858 7.059981 7.198076 40 H 7.029856 5.020126 4.584306 4.590836 4.789978 41 H 4.227291 3.838180 2.731434 3.858835 3.793230 42 H 5.308128 6.125758 5.432047 6.179947 6.111966 43 H 4.569007 5.058364 4.691933 5.109527 5.427962 44 H 2.673478 1.091980 2.190198 2.721730 4.169335 45 H 3.301205 1.092460 2.173077 2.815133 4.207458 46 H 6.131001 4.195588 2.777307 2.165474 1.092590 47 H 6.775675 4.701768 3.505125 2.169950 1.092197 48 H 5.796392 4.235463 2.808118 2.170174 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429540 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733919 6.605810 5.692837 0.000000 20 C 3.590321 2.532472 1.463548 4.229338 0.000000 21 C 4.723034 3.010297 2.498920 3.714207 1.404350 22 C 5.977596 4.391501 3.769222 2.450820 2.425956 23 C 6.326299 5.207036 4.269121 1.423719 2.805619 24 C 5.537327 4.951817 3.760992 2.450524 2.426247 25 C 4.153577 3.776095 2.485088 3.715172 1.403711 26 C 3.855026 6.214196 5.755799 10.337895 6.779906 27 C 4.879009 7.236571 6.582275 10.617680 7.421360 28 C 6.131467 8.523990 7.933614 11.964328 8.802586 29 C 6.573646 8.960072 8.562039 12.989851 9.579074 30 C 5.857815 8.163509 7.951111 12.771446 9.098954 31 C 4.511270 6.796220 6.590394 11.511625 7.759392 32 H 6.995451 8.370692 7.585241 9.888766 7.857662 33 H 5.578153 7.347650 7.140695 11.538967 8.121021 34 H 2.480115 4.237172 3.232201 7.154932 3.844985 35 H 2.115047 4.248115 4.326857 9.800277 5.695742 36 H 3.488306 1.080460 2.219152 6.602011 2.938453 37 H 4.833741 2.704950 2.726226 4.579929 2.163729 38 H 6.867269 5.048249 4.643246 2.673877 3.409268 39 H 6.178087 5.896285 4.631331 2.673788 3.409654 40 H 3.770845 4.056193 2.687018 4.590045 2.152380 41 H 4.910085 7.162414 6.327793 9.882193 6.983270 42 H 7.638618 10.027354 9.640427 14.016651 10.652947 43 H 6.497885 8.707728 8.640247 13.648070 9.860651 44 H 3.166003 4.803129 4.755212 9.719218 5.908041 45 H 2.605919 3.900918 3.488799 7.999841 4.394948 46 H 2.768364 4.830172 4.180729 8.528932 5.056917 47 H 2.707127 4.545170 4.403258 9.391508 5.563140 48 H 3.437392 5.732157 5.397226 10.204208 6.503915 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789065 2.428048 1.403283 0.000000 25 C 2.415027 2.789329 2.413187 1.384831 0.000000 26 C 8.075912 9.124906 9.075811 7.947715 6.724485 27 C 8.776155 9.696383 9.451162 8.210028 7.108986 28 C 10.157753 11.081948 10.818496 9.559263 8.479729 29 C 10.894502 11.917175 11.782250 10.581005 9.422017 30 C 10.347391 11.466176 11.492259 10.386867 9.142876 31 C 8.985555 10.124794 10.206722 9.150297 7.876721 32 H 8.813229 9.359737 9.036340 8.103653 7.474356 33 H 9.154023 10.192887 10.321351 9.420339 8.289835 34 H 5.204502 6.091021 5.910893 4.757477 3.562536 35 H 6.809805 8.078642 8.404636 7.536540 6.159299 36 H 2.898539 4.227065 5.275314 5.303239 4.311946 37 H 1.085377 2.131236 3.391037 3.874344 3.404065 38 H 2.146028 1.084664 2.159618 3.410370 3.873977 39 H 3.873872 3.410648 2.158437 1.084818 2.147430 40 H 3.397153 3.873837 3.396839 2.142204 1.084533 41 H 8.357874 9.164503 8.786232 7.490505 6.489589 42 H 11.973846 12.987556 12.826913 11.606735 10.467940 43 H 11.059217 12.229463 12.340888 11.284630 10.009476 44 H 6.903601 8.076709 8.391578 7.598097 6.339584 45 H 5.410735 6.479307 6.705278 5.918446 4.728295 46 H 6.401148 7.382920 7.270791 6.123710 4.903221 47 H 6.739189 7.888633 8.057891 7.109533 5.811359 48 H 7.804528 8.901778 8.905845 7.796055 6.521176 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408518 1.386515 0.000000 29 C 2.829107 2.432012 1.386584 0.000000 30 C 2.446447 2.789031 2.382194 1.390807 0.000000 31 C 1.395522 2.379806 2.720533 2.394658 1.385371 32 H 5.253235 5.137411 5.764387 6.443017 6.529995 33 H 3.246889 3.984597 4.368206 4.164474 3.448867 34 H 3.190457 3.605548 4.991289 5.875364 5.632405 35 H 2.738621 4.011011 4.962905 5.022256 4.076586 36 H 7.258519 8.306789 9.587490 9.987738 9.142014 37 H 8.387784 9.225282 10.589576 11.211365 10.541685 38 H 10.113624 10.730539 12.117013 12.921082 12.423117 39 H 8.164596 8.243880 9.544760 10.661326 10.607850 40 H 5.881900 6.149425 7.503047 8.499334 8.314341 41 H 2.149366 1.082541 2.147436 3.406400 3.871442 42 H 3.912624 3.407833 2.148997 1.083724 2.163938 43 H 3.413116 3.872410 3.379951 2.163975 1.083937 44 H 2.841397 4.110177 5.070214 5.132835 4.181822 45 H 3.455435 4.439487 5.670215 6.125117 5.454709 46 H 3.358012 3.689006 4.796271 5.523994 5.310560 47 H 4.011552 4.718239 5.646269 5.993032 5.456222 48 H 2.671065 3.161941 3.927760 4.285801 3.934141 31 32 33 34 35 31 C 0.000000 32 H 5.967420 0.000000 33 H 2.917191 4.162222 0.000000 34 H 4.430129 5.237465 5.164139 0.000000 35 H 2.811463 7.068306 4.516518 3.499565 0.000000 36 H 7.778182 9.205650 8.204788 5.277631 5.188198 37 H 9.161351 9.301257 9.280770 5.753426 6.831137 38 H 11.067424 10.203281 11.035739 7.127653 8.952398 39 H 9.444349 8.079094 9.745025 5.015815 8.070683 40 H 7.103737 6.912261 7.696206 2.718670 5.607886 41 H 3.369334 4.926986 4.653496 3.168757 4.496959 42 H 3.388666 7.140428 4.925844 6.929186 6.027992 43 H 2.136629 7.279969 3.789805 6.553440 4.554534 44 H 2.915606 5.169747 2.587239 3.584674 2.491927 45 H 4.139487 4.682656 3.747053 2.454152 3.191353 46 H 4.315417 7.396253 6.333184 2.595475 3.060766 47 H 4.469482 8.580509 6.726453 3.866147 2.512226 48 H 3.141036 7.654635 5.715977 3.690814 2.475944 36 37 38 39 40 36 H 0.000000 37 H 2.232574 0.000000 38 H 4.672871 2.455200 0.000000 39 H 6.326118 4.959130 4.305894 0.000000 40 H 4.797626 4.301060 4.958493 2.472313 0.000000 41 H 8.237776 8.918124 10.221405 7.419512 5.479995 42 H 11.050503 12.294109 13.996049 11.648434 9.527048 43 H 9.632632 11.168531 13.153307 11.559928 9.226831 44 H 5.662321 6.929225 8.899544 8.119525 5.883877 45 H 4.792828 5.592847 7.336778 6.443994 4.348720 46 H 5.855291 6.833509 8.401998 6.357533 4.043673 47 H 5.454589 6.915266 8.806799 7.537575 5.180034 48 H 6.740475 8.084800 9.887937 8.063275 5.691147 41 42 43 44 45 41 H 0.000000 42 H 4.290797 0.000000 43 H 4.954914 2.522294 0.000000 44 H 4.580701 6.137784 4.647564 0.000000 45 H 4.488705 7.181973 6.123256 1.771817 0.000000 46 H 3.500455 6.486162 6.156229 4.703774 4.368848 47 H 4.868014 6.911801 6.054407 4.826714 4.892674 48 H 3.486274 5.187613 4.657403 4.425074 4.773440 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772246 1.770117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399560 0.0702460 0.0646359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6033114251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000527 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3105 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2937 2729. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978226 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008766 -0.000033818 0.000012312 2 9 0.000005516 0.000010157 0.000007041 3 9 -0.000003645 -0.000000833 -0.000000798 4 8 -0.000058193 -0.000061884 0.000076182 5 7 -0.000123382 0.000176605 0.000117487 6 7 0.000034077 -0.000064831 -0.000114143 7 7 0.000002559 -0.000010433 -0.000012890 8 7 0.000012539 0.000024878 0.000003129 9 7 -0.010061377 0.006882258 -0.009589233 10 6 0.000003820 -0.000012555 -0.000018521 11 6 -0.000005652 0.000008581 0.000000325 12 6 0.000015358 -0.000053157 -0.000071174 13 6 0.000030106 -0.000015141 0.000002666 14 6 -0.000037414 0.000020294 -0.000087591 15 6 -0.000020187 -0.000003329 0.000003660 16 6 0.000020204 0.000007118 0.000012352 17 6 -0.000016158 0.000005200 0.000000295 18 6 0.000025544 -0.000011960 0.000002470 19 6 0.009794173 -0.006694588 0.009326447 20 6 -0.000041807 0.000028273 -0.000037215 21 6 0.000031046 -0.000033378 0.000075135 22 6 -0.000193134 0.000078544 0.000065664 23 6 0.000336263 -0.000230129 0.000322943 24 6 0.000042682 0.000030293 -0.000218797 25 6 0.000074905 -0.000035306 0.000023652 26 6 0.000107631 0.000007657 0.000011318 27 6 -0.000023921 -0.000038067 -0.000014654 28 6 -0.000002296 -0.000000821 -0.000000974 29 6 -0.000002767 -0.000000477 0.000000022 30 6 -0.000003741 -0.000001818 -0.000000062 31 6 0.000013859 0.000019627 0.000005967 32 1 -0.000000626 0.000001813 0.000000559 33 1 -0.000007647 0.000010974 0.000020734 34 1 0.000006545 0.000011128 0.000001511 35 1 0.000009523 0.000017313 0.000006576 36 1 0.000000852 0.000003930 0.000003479 37 1 0.000008978 -0.000005705 0.000006912 38 1 0.000003634 0.000002071 -0.000007709 39 1 -0.000006198 0.000002385 -0.000000153 40 1 0.000006894 -0.000004605 0.000004248 41 1 0.000001652 0.000004921 0.000001004 42 1 -0.000003449 -0.000000972 -0.000000424 43 1 -0.000001306 0.000001302 0.000001344 44 1 -0.000064234 -0.000098844 0.000040722 45 1 0.000100926 0.000056618 0.000013725 46 1 -0.000004943 -0.000003543 0.000005347 47 1 -0.000004069 0.000003481 -0.000003463 48 1 0.000005628 0.000000772 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061377 RMS 0.001804364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510706 RMS 0.000962732 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 Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316274 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56954 0.00000 0.00000 0.00000 0.00000 2.56955 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66524 0.00000 0.00000 0.00000 0.00000 2.66525 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84153 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54932 0.00000 0.00000 0.00000 0.00000 2.54932 R9 2.73361 -0.00000 0.00000 -0.00001 -0.00001 2.73360 R10 2.50686 0.00000 0.00000 0.00000 0.00000 2.50686 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50106 -0.00000 0.00000 -0.00000 -0.00000 2.50105 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93012 0.00000 0.00000 0.00001 0.00001 2.93014 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88792 R24 2.83493 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R25 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63715 -0.00000 0.00000 -0.00001 -0.00001 2.63715 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56003 A2 1.85559 0.00000 0.00000 0.00000 0.00000 1.85560 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A4 2.12208 0.00001 0.00000 0.00002 0.00002 2.12210 A5 2.24147 -0.00001 0.00000 -0.00004 -0.00004 2.24143 A6 1.77564 -0.00000 0.00000 -0.00000 -0.00000 1.77564 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02245 0.00000 0.00000 0.00000 0.00000 2.02246 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13669 -0.00000 0.00000 -0.00001 -0.00001 2.13668 A14 2.21381 0.00000 0.00000 0.00001 0.00001 2.21383 A15 1.96430 0.00000 0.00000 0.00001 0.00001 1.96431 A16 1.88098 -0.00001 0.00000 -0.00003 -0.00003 1.88095 A17 1.88212 0.00001 0.00000 0.00004 0.00004 1.88216 A18 1.93313 0.00000 0.00000 0.00001 0.00001 1.93314 A19 1.90916 -0.00001 0.00000 -0.00002 -0.00002 1.90914 A20 1.89209 -0.00000 0.00000 -0.00001 -0.00001 1.89208 A21 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A22 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A23 1.86505 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90558 -0.00000 0.00000 -0.00001 -0.00001 1.90557 A25 1.92126 0.00001 0.00000 0.00003 0.00003 1.92129 A26 1.93008 -0.00001 0.00000 -0.00002 -0.00002 1.93007 A27 1.93900 0.00000 0.00000 0.00001 0.00001 1.93900 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88117 -0.00000 0.00000 -0.00001 -0.00001 1.88115 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88856 -0.00000 0.00000 -0.00001 -0.00001 1.88855 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14095 -0.00001 0.00000 -0.00003 -0.00003 2.14092 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.93214 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A47 2.20326 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09689 -0.00002 0.00000 -0.00006 -0.00006 2.09683 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09715 A53 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08070 0.00001 0.00000 0.00002 0.00002 2.08072 A65 2.09177 -0.00001 0.00000 -0.00004 -0.00004 2.09174 A66 2.10475 0.00000 0.00000 0.00001 0.00001 2.10475 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 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-0.00002 -0.01018 D11 -3.13398 -0.00000 0.00000 -0.00002 -0.00002 -3.13399 D12 -3.04912 0.00005 0.00000 0.00015 0.00015 -3.04896 D13 0.11025 0.00005 0.00000 0.00016 0.00016 0.11041 D14 -1.41249 0.00010 0.00000 0.00031 0.00031 -1.41218 D15 2.73409 0.00010 0.00000 0.00032 0.00032 2.73441 D16 0.69484 0.00010 0.00000 0.00032 0.00032 0.69516 D17 1.61565 0.00004 0.00000 0.00011 0.00011 1.61576 D18 -0.52096 0.00004 0.00000 0.00012 0.00012 -0.52084 D19 -2.56021 0.00004 0.00000 0.00012 0.00012 -2.56009 D20 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D21 3.12808 -0.00001 0.00000 -0.00002 -0.00002 3.12807 D22 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D23 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13365 D24 0.00701 0.00000 0.00000 0.00001 0.00001 0.00703 D25 3.12986 0.00000 0.00000 0.00001 0.00001 3.12987 D26 -0.00457 -0.00000 0.00000 -0.00001 -0.00001 -0.00458 D27 3.14046 0.00000 0.00000 0.00001 0.00001 3.14048 D28 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D29 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14140 D30 1.14122 0.00011 0.00000 0.00035 0.00035 1.14157 D31 -3.02830 0.00011 0.00000 0.00035 0.00035 -3.02795 D32 -0.90650 0.00010 0.00000 0.00034 0.00034 -0.90616 D33 -3.03503 0.00010 0.00000 0.00032 0.00032 -3.03471 D34 -0.92136 0.00010 0.00000 0.00032 0.00032 -0.92104 D35 1.20044 0.00010 0.00000 0.00031 0.00031 1.20075 D36 -0.95052 0.00010 0.00000 0.00031 0.00031 -0.95021 D37 1.16315 0.00010 0.00000 0.00031 0.00031 1.16346 D38 -2.99824 0.00009 0.00000 0.00030 0.00030 -2.99794 D39 -1.00627 0.00001 0.00000 0.00002 0.00002 -1.00625 D40 1.13269 0.00001 0.00000 0.00003 0.00003 1.13271 D41 -3.09149 0.00001 0.00000 0.00002 0.00002 -3.09147 D42 -3.11276 0.00001 0.00000 0.00002 0.00002 -3.11274 D43 -0.97380 0.00001 0.00000 0.00003 0.00003 -0.97377 D44 1.08521 0.00001 0.00000 0.00002 0.00002 1.08523 D45 1.05398 0.00000 0.00000 0.00001 0.00001 1.05399 D46 -3.09025 0.00000 0.00000 0.00002 0.00002 -3.09024 D47 -1.03124 0.00000 0.00000 0.00001 0.00001 -1.03123 D48 -0.00455 0.00003 0.00000 0.00011 0.00011 -0.00444 D49 -3.11387 0.00003 0.00000 0.00010 0.00010 -3.11377 D50 2.07393 0.00004 0.00000 0.00012 0.00012 2.07405 D51 -1.03539 0.00003 0.00000 0.00011 0.00011 -1.03528 D52 -2.10212 0.00003 0.00000 0.00011 0.00011 -2.10201 D53 1.07174 0.00003 0.00000 0.00010 0.00010 1.07184 D54 1.01906 0.00001 0.00000 0.00002 0.00002 1.01908 D55 3.11547 0.00001 0.00000 0.00002 0.00002 3.11549 D56 -1.07395 0.00001 0.00000 0.00002 0.00002 -1.07392 D57 -1.12151 0.00000 0.00000 0.00000 0.00000 -1.12150 D58 0.97490 0.00000 0.00000 0.00000 0.00000 0.97490 D59 3.06867 0.00000 0.00000 0.00001 0.00001 3.06868 D60 3.09051 0.00000 0.00000 0.00001 0.00001 3.09052 D61 -1.09627 0.00000 0.00000 0.00001 0.00001 -1.09625 D62 0.99751 0.00000 0.00000 0.00002 0.00002 0.99752 D63 2.27153 0.00003 0.00000 0.00008 0.00008 2.27161 D64 -0.87380 0.00002 0.00000 0.00006 0.00006 -0.87374 D65 -1.86361 0.00003 0.00000 0.00009 0.00009 -1.86351 D66 1.27424 0.00002 0.00000 0.00007 0.00007 1.27432 D67 0.21706 0.00003 0.00000 0.00009 0.00009 0.21716 D68 -2.92827 0.00002 0.00000 0.00007 0.00007 -2.92820 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14112 D71 3.11549 0.00000 0.00000 0.00001 0.00001 3.11549 D72 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 D73 3.00829 0.00000 0.00000 0.00001 0.00001 3.00830 D74 -0.13406 0.00000 0.00000 0.00001 0.00001 -0.13405 D75 -0.14260 0.00000 0.00000 0.00001 0.00001 -0.14259 D76 2.99823 0.00001 0.00000 0.00002 0.00002 2.99825 D77 3.13659 0.00000 0.00000 0.00001 0.00001 3.13660 D78 -0.01586 0.00000 0.00000 0.00000 0.00000 -0.01586 D79 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D80 3.12648 0.00000 0.00000 0.00000 0.00000 3.12648 D81 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13801 D82 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D84 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D89 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D90 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D91 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D98 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11649 -0.00001 0.00000 -0.00002 -0.00002 -3.11650 D102 0.02255 -0.00001 0.00000 -0.00002 -0.00002 0.02253 D103 -0.00547 -0.00000 0.00000 -0.00001 -0.00001 -0.00547 D104 3.13357 -0.00000 0.00000 -0.00001 -0.00001 3.13356 D105 -0.00062 0.00001 0.00000 0.00004 0.00004 -0.00058 D106 3.11640 0.00000 0.00000 0.00001 0.00001 3.11641 D107 -3.11104 0.00001 0.00000 0.00003 0.00003 -3.11101 D108 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D109 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D110 0.00126 0.00000 0.00000 0.00000 0.00000 0.00127 D111 0.00273 0.00000 0.00000 0.00000 0.00000 0.00274 D112 -3.13776 0.00000 0.00000 0.00001 0.00001 -3.13775 D113 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13768 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00240 -0.00000 0.00000 -0.00001 -0.00001 -0.00241 D118 3.13400 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00419 -0.00000 0.00000 -0.00001 -0.00001 -0.00420 D121 3.11530 -0.00001 0.00000 -0.00002 -0.00002 3.11528 D122 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D123 -0.02122 -0.00000 0.00000 -0.00001 -0.00001 -0.02123 D124 -3.13856 0.00000 0.00000 0.00001 0.00001 -3.13855 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031867 0.000006 NO RMS Displacement 0.003163 0.000004 NO Predicted change in Energy=-8.320148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898358 8.114039 6.742565 2 9 0 -1.880276 10.884048 2.941647 3 9 0 2.409679 9.403834 -0.036382 4 8 0 1.160464 8.356475 4.469886 5 7 0 1.095723 11.268001 4.971958 6 7 0 2.334383 11.023062 5.473911 7 7 0 2.348952 12.882518 4.160765 8 7 0 -0.469713 7.313148 6.522739 9 7 0 3.575325 3.999489 12.054520 10 6 0 3.037526 12.021984 4.956662 11 6 0 1.129817 12.368350 4.192222 12 6 0 -0.004566 10.354661 5.190365 13 6 0 0.021494 9.148657 4.216139 14 6 0 -1.281462 8.306182 4.406732 15 6 0 -1.282475 7.080549 3.493891 16 6 0 -1.426157 7.885317 5.839380 17 6 0 -2.153344 7.391534 8.104337 18 6 0 -0.858636 7.028755 7.814854 19 6 0 2.829377 4.509508 11.343394 20 6 0 0.084673 6.385237 8.730180 21 6 0 -0.217693 6.224183 10.092206 22 6 0 0.675279 5.609887 10.951714 23 6 0 1.906089 5.140506 10.463445 24 6 0 2.221382 5.298651 9.104937 25 6 0 1.318367 5.913805 8.254319 26 6 0 0.135984 9.638642 2.782125 27 6 0 1.233528 9.284203 1.995717 28 6 0 1.338363 9.763614 0.698952 29 6 0 0.386463 10.597513 0.132283 30 6 0 -0.709717 10.962403 0.906613 31 6 0 -0.812196 10.482477 2.202151 32 1 0 4.091161 12.134598 5.173055 33 1 0 0.250353 12.753242 3.693330 34 1 0 0.999051 7.909427 5.320610 35 1 0 -2.132480 8.944289 4.150270 36 1 0 -2.704539 7.261508 9.024488 37 1 0 -1.158500 6.592109 10.489114 38 1 0 0.431959 5.492896 12.002226 39 1 0 3.171150 4.936275 8.726221 40 1 0 1.559986 6.030451 7.203504 41 1 0 1.999962 8.637598 2.403610 42 1 0 0.503832 10.952267 -0.884984 43 1 0 -1.482298 11.617273 0.520371 44 1 0 -0.932927 10.919396 5.082492 45 1 0 0.060898 9.991625 6.218658 46 1 0 -0.410614 6.454510 3.698064 47 1 0 -2.182865 6.482662 3.651127 48 1 0 -1.251760 7.381648 2.443576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812112 0.000000 3 F 8.705915 5.428020 0.000000 4 O 4.658099 4.239132 4.792071 0.000000 5 N 5.388433 3.623003 5.503187 2.955208 0.000000 6 N 6.119925 4.918845 5.743770 3.081695 1.358761 7 N 7.545750 4.833891 5.451695 4.689683 2.198928 8 N 2.566723 5.250261 7.462167 2.821385 4.527291 9 N 9.330324 12.657219 13.294945 9.074224 10.447123 10 C 7.327769 5.435068 5.672688 4.146839 2.083104 11 C 6.389805 3.581585 5.320479 4.021589 1.349043 12 C 3.975392 2.975781 5.835369 2.422629 1.446557 13 C 3.997349 2.872741 4.883900 1.410388 2.493360 14 C 2.847347 3.024971 5.879679 2.443261 3.839644 15 C 3.772673 3.889595 5.611817 2.923782 5.037386 16 C 1.742249 4.194695 7.179423 2.964475 4.307534 17 C 1.712157 6.239038 9.546824 5.012152 5.949389 18 C 2.547177 6.297236 8.829768 4.126551 5.465600 19 C 8.183350 11.550106 12.394752 8.051680 9.448703 20 C 3.979679 7.589956 9.558775 4.815933 6.244024 21 C 4.688029 8.695345 10.936250 6.168992 7.306305 22 C 6.062886 9.925160 11.753315 7.056433 8.243088 23 C 6.765320 10.193247 11.343541 6.842599 8.267969 24 C 6.302297 9.273964 10.022559 5.653276 7.347228 25 C 4.990711 7.947271 9.061291 4.507050 6.284177 26 C 5.216965 2.375245 3.628885 2.354156 2.893315 27 C 6.401119 3.626302 2.350972 2.643393 3.579449 28 C 7.562814 4.079791 1.348286 4.028850 4.536588 29 C 7.788037 3.621151 2.355148 4.943291 4.937110 30 C 6.852858 2.348981 3.612341 4.794304 4.458702 31 C 5.529641 1.359746 4.068781 3.681561 3.453843 32 H 8.214721 6.496239 6.117409 4.832975 3.124753 33 H 6.382353 2.932319 5.458203 4.556633 2.134357 34 H 4.153747 4.774763 5.737638 0.974493 3.378005 35 H 2.827698 2.299357 6.194388 3.360232 4.061540 36 H 2.443675 7.127634 10.622813 6.073022 6.849597 37 H 4.402273 8.712403 11.464020 6.687428 7.575256 38 H 6.754660 10.793750 12.811514 8.091165 9.122340 39 H 7.132461 9.713609 9.865198 5.818678 7.648048 40 H 4.942735 7.318212 8.032288 3.611464 5.712028 41 H 6.564616 4.515780 2.590086 2.247951 3.785905 42 H 8.820994 4.509071 2.598081 5.986980 5.895234 43 H 7.279668 2.560973 4.511848 5.763303 5.156046 44 H 3.806414 2.341353 6.298636 3.365433 2.061350 45 H 3.543586 3.911953 6.707294 2.634572 2.062586 46 H 4.267539 4.727884 5.531605 2.584853 5.202072 47 H 3.567955 4.468458 6.574377 3.919106 5.949218 48 H 4.661436 3.593037 4.862671 3.297733 5.196838 6 7 8 9 10 6 N 0.000000 7 N 2.276432 0.000000 8 N 4.767227 6.673955 0.000000 9 N 9.704377 11.946697 7.612047 0.000000 10 C 1.326575 1.359450 6.076714 10.725169 0.000000 11 C 2.214386 1.323499 5.791793 11.740275 2.084153 12 C 2.449049 3.604051 3.352966 10.016010 3.476911 13 C 3.231848 4.400209 2.988441 10.029150 4.230937 14 C 4.647005 5.846646 2.474377 10.031184 5.723921 15 C 5.704871 6.877124 3.144615 10.313850 6.724574 16 C 4.911280 6.483920 1.307342 8.873694 6.149445 17 C 6.344040 8.122397 2.311322 7.741289 7.635055 18 C 5.624045 7.609700 1.379022 6.841873 6.948502 19 C 8.781927 11.042113 6.479437 1.149894 9.862605 20 C 6.097041 8.259611 2.457876 5.378446 7.398087 21 C 7.132390 9.279175 3.740381 4.815280 8.401473 22 C 7.877907 10.090061 4.881385 3.495687 9.090426 23 C 7.725500 9.992930 5.088612 2.572895 8.885918 24 C 6.779823 9.054068 4.238860 3.495858 7.942133 25 C 5.904868 8.147530 2.855479 4.816637 7.151217 26 C 3.741028 4.161803 4.446007 11.384481 4.339110 27 C 4.041454 4.345052 5.223027 11.601367 4.417811 28 C 5.037708 4.767915 6.571942 12.929735 5.110332 29 C 5.701620 5.030038 7.235884 13.994373 5.686114 30 C 5.489120 4.861255 6.701905 13.824600 5.618491 31 C 4.571390 4.425972 5.369304 12.583666 4.977728 32 H 2.100546 2.149281 6.772709 10.667738 1.081506 33 H 3.241477 2.153909 6.174032 12.553610 3.146280 34 H 3.391362 5.281961 1.989454 8.201850 4.604450 35 H 5.101587 5.965987 3.324759 10.931937 6.070539 36 H 7.221262 8.988288 3.354976 7.697957 8.495920 37 H 7.548896 9.587464 4.089799 5.619721 8.814658 38 H 8.764750 10.943943 5.843894 3.480481 9.952785 39 H 6.951739 9.201206 4.874499 3.481163 8.027123 40 H 5.340164 7.538671 2.495682 5.631940 6.567335 41 H 3.902438 4.607465 4.982036 10.822841 4.364480 42 H 6.617512 5.708758 8.310555 15.006863 6.456681 43 H 6.281537 5.434317 7.455148 14.718925 6.346123 44 H 3.292305 3.933721 3.910742 10.808266 4.122624 45 H 2.605234 4.222248 2.747408 9.072716 3.817762 46 H 5.617857 7.010606 2.952887 9.578371 6.668621 47 H 6.659077 7.858451 3.445396 10.485223 7.722758 48 H 5.941654 6.795104 4.154018 11.274307 6.800463 11 12 13 14 15 11 C 0.000000 12 C 2.517550 0.000000 13 C 3.405198 1.550561 0.000000 14 C 4.728794 2.537875 1.563262 0.000000 15 C 5.853858 3.902676 2.549324 1.528219 0.000000 16 C 5.416984 2.922294 2.515280 1.500182 2.483871 17 C 7.131093 4.678526 4.789101 3.907562 4.702269 18 C 6.751939 4.321924 4.268415 3.664137 4.342009 19 C 10.760537 8.947448 8.955651 8.912408 9.226716 20 C 7.581756 5.319265 5.293113 4.924282 5.456306 21 C 8.624174 6.413604 6.567947 6.147434 6.738314 22 C 9.569438 7.494545 7.636642 7.344088 7.849507 23 C 9.600654 7.657897 7.658055 7.540939 7.906035 24 C 8.677956 6.770669 6.600182 6.586979 6.850986 25 C 7.628717 5.555103 5.334140 5.223649 5.548634 26 C 3.229146 2.516357 1.519733 2.534551 3.010395 27 C 3.787790 3.589503 2.533313 3.618659 3.664817 28 C 4.362463 4.724996 3.805643 4.768147 4.677533 29 C 4.491275 5.078983 4.348593 5.128653 5.143423 30 C 4.019428 4.383733 3.844126 4.430940 4.700090 31 C 3.359809 3.098068 2.555438 3.133153 3.669178 32 H 3.128296 4.465810 5.137482 6.641469 7.565644 33 H 1.081892 2.838889 3.649485 4.757284 5.879523 34 H 4.601342 2.646389 1.926438 2.488640 3.037976 35 H 4.729539 2.756622 2.164650 1.094159 2.151015 36 H 8.008303 5.617646 5.840617 4.943699 5.713362 37 H 8.846027 6.600387 6.875939 6.320486 7.013351 38 H 10.428568 8.380260 8.611400 8.279005 8.823360 39 H 8.942032 7.207382 6.928588 7.059746 7.197914 40 H 7.030066 5.019895 4.584159 4.590720 4.789939 41 H 4.227859 3.838286 2.731442 3.858766 3.793087 42 H 5.308029 6.125803 5.432045 6.179911 6.111926 43 H 4.568343 5.058332 4.691924 5.109546 5.428039 44 H 2.673380 1.091979 2.190206 2.721584 4.169242 45 H 3.301189 1.092460 2.173069 2.815267 4.207537 46 H 6.131119 4.195594 2.777328 2.165473 1.092590 47 H 6.775542 4.701767 3.505135 2.169951 1.092197 48 H 5.796281 4.235463 2.808110 2.170167 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733035 6.604929 5.691981 0.000000 20 C 3.590205 2.532397 1.463478 4.228552 0.000000 21 C 4.722953 3.010162 2.498895 3.713519 1.404450 22 C 5.977422 4.391233 3.769080 2.450386 2.425942 23 C 6.326123 5.206872 4.268984 1.423001 2.805552 24 C 5.537079 4.951725 3.760862 2.450122 2.426239 25 C 4.153457 3.776103 2.485073 3.714511 1.403814 26 C 3.855028 6.214214 5.755792 10.337200 6.779869 27 C 4.878991 7.236597 6.582291 10.617133 7.421378 28 C 6.131441 8.523996 7.933620 11.963816 8.802601 29 C 6.573625 8.960054 8.562021 12.989251 9.579049 30 C 5.857809 8.163479 7.951073 12.770726 9.098884 31 C 4.511277 6.796205 6.590356 11.510853 7.759311 32 H 6.995797 8.371554 7.586121 9.889751 7.858768 33 H 5.577895 7.347289 7.140488 11.538371 8.120886 34 H 2.480189 4.237328 3.232312 7.154263 3.845050 35 H 2.115043 4.248074 4.326792 9.799406 5.695620 36 H 3.488310 1.080463 2.219176 6.601141 2.938396 37 H 4.833638 2.704803 2.726214 4.579322 2.163822 38 H 6.867091 5.047985 4.643121 2.673710 3.409276 39 H 6.177858 5.896208 4.631224 2.673674 3.409669 40 H 3.770731 4.056213 2.687023 4.589478 2.152477 41 H 4.910065 7.162466 6.327837 9.881741 6.983334 42 H 7.638593 10.027327 9.640407 14.016081 10.652926 43 H 6.497884 8.707681 8.640193 13.647296 9.860555 44 H 3.165721 4.802789 4.754830 9.718050 5.907600 45 H 2.606092 3.901170 3.488837 7.998813 4.394808 46 H 2.768352 4.830151 4.180723 8.528285 5.056906 47 H 2.707120 4.545107 4.403229 9.390787 5.563092 48 H 3.437380 5.732117 5.397195 10.203511 6.503866 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789336 2.428556 1.403553 0.000000 25 C 2.415293 2.789600 2.413223 1.384702 0.000000 26 C 8.075945 9.124904 9.075746 7.947475 6.724384 27 C 8.776269 9.696500 9.451189 8.209841 7.108929 28 C 10.157859 11.082069 10.818538 9.559090 8.479681 29 C 10.894544 11.917210 11.782236 10.580803 9.421944 30 C 10.347363 11.466110 11.492169 10.386623 9.142770 31 C 8.985514 10.124700 10.206601 9.150033 7.876598 32 H 8.814606 9.361250 9.037704 8.104686 7.475349 33 H 9.153867 10.192753 10.321321 9.420264 8.289823 34 H 5.204675 6.091145 5.910871 4.757245 3.562460 35 H 6.809698 8.078452 8.404462 7.536280 6.159172 36 H 2.898356 4.226726 5.275143 5.303204 4.311987 37 H 1.085368 2.131080 3.391094 3.874607 3.404302 38 H 2.145927 1.084651 2.159881 3.410872 3.874234 39 H 3.874129 3.411150 2.158711 1.084805 2.147338 40 H 3.397392 3.874100 3.396911 2.142060 1.084526 41 H 8.358055 9.164710 8.786319 7.490353 6.489562 42 H 11.973891 12.987603 12.826914 11.606544 10.467876 43 H 11.059144 12.229339 12.340761 11.284369 10.009357 44 H 6.903175 8.076198 8.391081 7.597533 6.339145 45 H 5.410693 6.479113 6.704946 5.917964 4.727976 46 H 6.401197 7.382952 7.270770 6.123535 4.903182 47 H 6.739155 7.888554 8.057829 7.109382 5.811334 48 H 7.804522 8.901743 8.905786 7.795853 6.521108 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386515 0.000000 29 C 2.829105 2.432013 1.386584 0.000000 30 C 2.446446 2.789033 2.382195 1.390806 0.000000 31 C 1.395519 2.379803 2.720529 2.394654 1.385370 32 H 5.252597 5.136760 5.763425 6.441802 6.528782 33 H 3.247169 3.985318 4.368976 4.164943 3.448860 34 H 3.190450 3.605537 4.991279 5.875356 5.632399 35 H 2.738590 4.010941 4.962826 5.022195 4.076561 36 H 7.258542 8.306822 9.587499 9.987719 9.141982 37 H 8.387772 9.225343 10.589620 11.211339 10.541594 38 H 10.113608 10.730645 12.117120 12.921096 12.423025 39 H 8.164359 8.243697 9.544598 10.661138 10.607620 40 H 5.881787 6.149351 7.502988 8.499258 8.314237 41 H 2.149366 1.082541 2.147436 3.406401 3.871443 42 H 3.912622 3.407834 2.148998 1.083724 2.163937 43 H 3.413114 3.872412 3.379952 2.163976 1.083937 44 H 2.841582 4.110421 5.070505 5.133124 4.182061 45 H 3.455429 4.439453 5.670191 6.125117 5.454730 46 H 3.358037 3.688950 4.796224 5.524002 5.310627 47 H 4.011538 4.718131 5.646152 5.992971 5.456244 48 H 2.671043 3.161795 3.927622 4.285748 3.934193 31 32 33 34 35 31 C 0.000000 32 H 5.966464 0.000000 33 H 2.917019 4.162224 0.000000 34 H 4.430123 5.237842 5.164410 0.000000 35 H 2.811466 7.068089 4.516062 3.499588 0.000000 36 H 7.778167 9.206633 8.204375 5.277792 5.188160 37 H 9.161258 9.302613 9.280469 5.753589 6.830983 38 H 11.067308 10.204878 11.035549 7.127777 8.952188 39 H 9.444093 8.080054 9.745051 5.015559 8.070439 40 H 7.103613 6.913045 7.696258 2.718546 5.607762 41 H 3.369331 4.926657 4.654356 3.168745 4.496883 42 H 3.388662 7.139095 4.926329 6.929178 6.027926 43 H 2.136629 7.278637 3.789483 6.553435 4.554530 44 H 2.915791 5.169757 2.587067 3.584571 2.491789 45 H 4.139512 4.682803 3.746959 2.454011 3.191559 46 H 4.315500 7.396282 6.333319 2.595495 3.060770 47 H 4.469540 8.580446 6.726255 3.866190 2.512227 48 H 3.141122 7.654241 5.715965 3.690803 2.475948 36 37 38 39 40 36 H 0.000000 37 H 2.232367 0.000000 38 H 4.672529 2.455063 0.000000 39 H 6.326088 4.959379 4.306414 0.000000 40 H 4.797671 4.301262 4.958743 2.472193 0.000000 41 H 8.237838 8.918256 10.221605 7.419359 5.479944 42 H 11.050474 12.294081 13.996073 11.648262 9.526981 43 H 9.632578 11.168391 13.153150 11.559684 9.226719 44 H 5.661986 6.928770 8.899019 8.118987 5.883459 45 H 4.793106 5.592891 7.336614 6.443454 4.348343 46 H 5.855265 6.833493 8.402008 6.357392 4.043662 47 H 5.454516 6.915155 8.806690 7.537464 5.180040 48 H 6.740430 8.084724 9.887875 8.063102 5.691095 41 42 43 44 45 41 H 0.000000 42 H 4.290797 0.000000 43 H 4.954915 2.522294 0.000000 44 H 4.580922 6.138088 4.647772 0.000000 45 H 4.488647 7.181974 6.123288 1.771813 0.000000 46 H 3.500338 6.486167 6.156327 4.703686 4.368856 47 H 4.867863 6.911730 6.054474 4.826568 4.892802 48 H 3.486073 5.187556 4.657508 4.425064 4.773500 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401218 0.0702940 0.0646875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4908466672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000508 0.000202 -0.000280 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2583 452. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903658 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009769 -0.000001744 -0.000065208 2 9 0.000005093 0.000012803 0.000005779 3 9 -0.000000975 -0.000001519 -0.000003023 4 8 -0.000050824 -0.000055761 0.000065371 5 7 -0.000122348 0.000177761 0.000114941 6 7 0.000031833 -0.000063723 -0.000115111 7 7 0.000006703 -0.000008757 -0.000012790 8 7 0.000000813 0.000031564 0.000027278 9 7 0.030579438 -0.020905998 0.029128092 10 6 0.000004555 -0.000010332 -0.000019926 11 6 -0.000006432 0.000006478 0.000003442 12 6 0.000012704 -0.000056763 -0.000069462 13 6 0.000020353 -0.000022148 0.000002304 14 6 -0.000035697 0.000015271 -0.000083715 15 6 -0.000017834 0.000005728 -0.000000277 16 6 -0.000048220 0.000042051 -0.000011447 17 6 0.000051361 -0.000023803 0.000000968 18 6 -0.000076023 0.000024515 -0.000009674 19 6 -0.029743183 0.020339796 -0.028339029 20 6 0.000133492 -0.000082111 0.000115425 21 6 -0.000088941 0.000095725 -0.000228824 22 6 0.000598068 -0.000235376 -0.000198939 23 6 -0.001013143 0.000697250 -0.000984293 24 6 -0.000122337 -0.000091001 0.000661725 25 6 -0.000219053 0.000119240 -0.000070297 26 6 0.000111659 0.000008912 0.000015191 27 6 -0.000024895 -0.000036610 -0.000016432 28 6 -0.000005252 0.000000103 0.000000139 29 6 -0.000001345 -0.000000988 -0.000000937 30 6 -0.000004969 -0.000001366 0.000000232 31 6 0.000014505 0.000018765 0.000005636 32 1 -0.000000312 0.000002038 0.000000395 33 1 -0.000007480 0.000010467 0.000020517 34 1 -0.000005726 0.000003120 0.000015963 35 1 0.000009672 0.000017481 0.000003827 36 1 0.000007763 0.000000998 -0.000000413 37 1 -0.000019397 0.000013980 -0.000017731 38 1 0.000001497 -0.000004697 0.000023955 39 1 0.000023340 -0.000009204 -0.000005416 40 1 -0.000018180 0.000011022 -0.000014972 41 1 0.000001568 0.000004645 0.000002147 42 1 -0.000003369 -0.000000957 -0.000000659 43 1 -0.000001409 0.000001491 0.000001055 44 1 -0.000064562 -0.000099718 0.000041056 45 1 0.000100129 0.000054263 0.000012583 46 1 -0.000004278 -0.000004232 0.000005484 47 1 -0.000004963 0.000003890 -0.000001971 48 1 0.000006373 -0.000002552 -0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.030579438 RMS 0.005480913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122254 RMS 0.002924052 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 -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314926 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56955 0.00000 0.00000 0.00000 0.00000 2.56955 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66525 -0.00000 0.00000 -0.00000 -0.00000 2.66525 R6 1.84153 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56769 R8 2.54932 0.00000 0.00000 0.00000 0.00000 2.54932 R9 2.73360 0.00000 0.00000 0.00000 0.00000 2.73360 R10 2.50686 0.00000 0.00000 0.00000 0.00000 2.50687 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50105 0.00000 0.00000 0.00000 0.00000 2.50105 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60597 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93014 0.00000 0.00000 0.00000 0.00000 2.93014 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88792 0.00000 0.00000 0.00000 0.00000 2.88792 R24 2.83493 0.00000 0.00000 0.00000 0.00000 2.83494 R25 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56003 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85560 -0.00001 0.00000 -0.00001 -0.00001 1.85558 A3 1.91507 -0.00000 0.00000 -0.00000 -0.00000 1.91507 A4 2.12210 0.00001 0.00000 0.00001 0.00001 2.12211 A5 2.24143 -0.00001 0.00000 -0.00001 -0.00001 2.24142 A6 1.77564 0.00000 0.00000 0.00000 0.00000 1.77564 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02246 0.00000 0.00000 0.00000 0.00000 2.02246 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13668 -0.00001 0.00000 -0.00001 -0.00001 2.13667 A14 2.21383 0.00000 0.00000 0.00000 0.00000 2.21383 A15 1.96431 0.00001 0.00000 0.00001 0.00001 1.96432 A16 1.88095 -0.00001 0.00000 -0.00001 -0.00001 1.88094 A17 1.88216 0.00001 0.00000 0.00001 0.00001 1.88217 A18 1.93314 0.00000 0.00000 0.00000 0.00000 1.93314 A19 1.90914 -0.00001 0.00000 -0.00001 -0.00001 1.90913 A20 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A21 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A22 1.92672 -0.00001 0.00000 -0.00001 -0.00001 1.92671 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90557 -0.00001 0.00000 -0.00001 -0.00001 1.90556 A25 1.92129 0.00001 0.00000 0.00001 0.00001 1.92130 A26 1.93007 0.00001 0.00000 0.00001 0.00001 1.93007 A27 1.93900 0.00000 0.00000 0.00001 0.00001 1.93901 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88115 0.00000 0.00000 0.00000 0.00000 1.88115 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93161 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88840 -0.00000 0.00000 -0.00000 -0.00000 1.88840 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08855 0.00001 0.00000 0.00001 0.00001 2.08855 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09683 0.00006 0.00000 0.00006 0.00006 2.09689 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09174 0.00003 0.00000 0.00004 0.00004 2.09177 A66 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08066 0.00000 0.00000 0.00000 0.00000 2.08067 A79 2.11985 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A81 2.07860 0.00000 0.00000 0.00000 0.00000 2.07860 A82 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 A83 2.15060 0.00000 0.00000 0.00000 0.00000 2.15060 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13806 -0.00001 0.00000 -0.00001 -0.00001 3.13805 D3 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12087 -0.00000 0.00000 -0.00000 -0.00000 -3.12087 D5 1.24486 -0.00001 0.00000 -0.00001 -0.00001 1.24485 D6 -0.85601 0.00000 0.00000 0.00000 0.00000 -0.85601 D7 -2.95573 -0.00000 0.00000 -0.00000 -0.00000 -2.95573 D8 0.00826 0.00001 0.00000 0.00001 0.00001 0.00826 D9 3.05532 -0.00004 0.00000 -0.00005 -0.00005 3.05527 D10 -0.01018 -0.00001 0.00000 -0.00001 -0.00001 -0.01019 D11 -3.13399 -0.00000 0.00000 -0.00001 -0.00001 -3.13400 D12 -3.04896 0.00005 0.00000 0.00005 0.00005 -3.04891 D13 0.11041 0.00005 0.00000 0.00005 0.00005 0.11046 D14 -1.41218 0.00010 0.00000 0.00010 0.00010 -1.41208 D15 2.73441 0.00010 0.00000 0.00010 0.00010 2.73451 D16 0.69516 0.00010 0.00000 0.00010 0.00010 0.69526 D17 1.61576 0.00004 0.00000 0.00004 0.00004 1.61580 D18 -0.52084 0.00004 0.00000 0.00004 0.00004 -0.52080 D19 -2.56009 0.00004 0.00000 0.00004 0.00004 -2.56005 D20 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D21 3.12807 -0.00001 0.00000 -0.00001 -0.00001 3.12806 D22 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D23 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13364 D24 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D25 3.12987 0.00000 0.00000 0.00000 0.00000 3.12987 D26 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00457 D27 3.14048 0.00001 0.00000 0.00001 0.00001 3.14048 D28 0.00841 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D29 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D30 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0.00003 0.00003 0.21719 D68 -2.92820 0.00002 0.00000 0.00003 0.00003 -2.92817 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D71 3.11549 0.00000 0.00000 0.00000 0.00000 3.11549 D72 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 D73 3.00830 0.00000 0.00000 0.00000 0.00000 3.00830 D74 -0.13405 -0.00000 0.00000 -0.00000 -0.00000 -0.13405 D75 -0.14259 0.00000 0.00000 0.00000 0.00000 -0.14258 D76 2.99825 0.00000 0.00000 0.00000 0.00000 2.99825 D77 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D78 -0.01586 0.00000 0.00000 0.00000 0.00000 -0.01586 D79 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D80 3.12648 0.00000 0.00000 0.00000 0.00000 3.12648 D81 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13801 D82 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.12808 -0.00000 0.00000 -0.00000 -0.00000 -3.12808 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11650 -0.00001 0.00000 -0.00001 -0.00001 -3.11651 D102 0.02253 -0.00001 0.00000 -0.00001 -0.00001 0.02253 D103 -0.00547 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D104 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D105 -0.00058 0.00001 0.00000 0.00001 0.00001 -0.00057 D106 3.11641 0.00000 0.00000 0.00001 0.00001 3.11642 D107 -3.11101 0.00001 0.00000 0.00001 0.00001 -3.11100 D108 0.00598 0.00000 0.00000 0.00000 0.00000 0.00598 D109 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D110 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D111 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D112 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D113 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D118 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D121 3.11528 -0.00001 0.00000 -0.00001 -0.00001 3.11527 D122 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D123 -0.02123 -0.00001 0.00000 -0.00001 -0.00001 -0.02124 D124 -3.13855 0.00000 0.00000 0.00000 0.00000 -3.13855 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031523 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.331785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898936 8.114533 6.741923 2 9 0 -1.880216 10.884563 2.941077 3 9 0 2.409843 9.403784 -0.036527 4 8 0 1.160079 8.356626 4.469626 5 7 0 1.095450 11.268248 4.971618 6 7 0 2.334129 11.023247 5.473493 7 7 0 2.348693 12.882755 4.160419 8 7 0 -0.470333 7.313500 6.522328 9 7 0 3.592006 3.987488 12.071155 10 6 0 3.037279 12.022167 4.956246 11 6 0 1.129542 12.368624 4.191919 12 6 0 -0.004852 10.354915 5.189992 13 6 0 0.021210 9.148916 4.215761 14 6 0 -1.281836 8.306560 4.406222 15 6 0 -1.282871 7.080922 3.493388 16 6 0 -1.426697 7.885728 5.838865 17 6 0 -2.154043 7.391974 8.103779 18 6 0 -0.859342 7.029118 7.814427 19 6 0 2.828924 4.509297 11.343676 20 6 0 0.083924 6.385523 8.729855 21 6 0 -0.218426 6.224449 10.091779 22 6 0 0.674634 5.610031 10.951327 23 6 0 1.905231 5.140667 10.463256 24 6 0 2.220500 5.298797 9.105021 25 6 0 1.317555 5.914039 8.254183 26 6 0 0.135898 9.638891 2.781759 27 6 0 1.233475 9.284312 1.995458 28 6 0 1.338498 9.763703 0.698701 29 6 0 0.386759 10.597718 0.131934 30 6 0 -0.709450 10.962751 0.906156 31 6 0 -0.812118 10.482844 2.201686 32 1 0 4.090929 12.134739 5.172591 33 1 0 0.250064 12.753559 3.693088 34 1 0 0.998522 7.909598 5.320342 35 1 0 -2.132772 8.944740 4.149670 36 1 0 -2.705316 7.261984 9.023884 37 1 0 -1.159233 6.592405 10.488685 38 1 0 0.431278 5.493028 12.001843 39 1 0 3.170291 4.936362 8.726381 40 1 0 1.559289 6.030653 7.203385 41 1 0 1.999788 8.637614 2.403430 42 1 0 0.504273 10.952452 -0.885323 43 1 0 -1.481910 11.617719 0.519835 44 1 0 -0.933199 10.919669 5.082098 45 1 0 0.060572 9.991864 6.218282 46 1 0 -0.411088 6.454803 3.697653 47 1 0 -2.183333 6.483121 3.650540 48 1 0 -1.252023 7.382007 2.443071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812202 0.000000 3 F 8.705899 5.428023 0.000000 4 O 4.658062 4.239141 4.792063 0.000000 5 N 5.388416 3.622830 5.503214 2.955286 0.000000 6 N 6.120009 4.918645 5.743580 3.081722 1.358760 7 N 7.545709 4.833553 5.451727 4.689803 2.198930 8 N 2.566708 5.250297 7.462122 2.821336 4.527296 9 N 9.357647 12.683580 13.316521 9.098730 10.471184 10 C 7.327817 5.434778 5.672512 4.146911 2.083106 11 C 6.389714 3.581297 5.320639 4.021713 1.349043 12 C 3.975365 2.975758 5.835400 2.422632 1.446558 13 C 3.997336 2.872753 4.883899 1.410387 2.493367 14 C 2.847347 3.025030 5.879661 2.443251 3.839630 15 C 3.772664 3.889672 5.611784 2.923776 5.037388 16 C 1.742227 4.194743 7.179398 2.964450 4.307527 17 C 1.712194 6.239123 9.546780 5.012088 5.949382 18 C 2.547221 6.297315 8.829727 4.126503 5.465620 19 C 8.184268 11.550917 12.395187 8.052301 9.449417 20 C 3.979800 7.590070 9.558726 4.815901 6.244080 21 C 4.688186 8.695444 10.936112 6.168878 7.306314 22 C 6.063169 9.925324 11.753146 7.056337 8.243144 23 C 6.765517 10.193386 11.343466 6.842605 8.268076 24 C 6.302477 9.274203 10.022707 5.653467 7.347455 25 C 4.990782 7.947386 9.061306 4.507094 6.284276 26 C 5.216971 2.375246 3.628889 2.354155 2.893273 27 C 6.401104 3.626302 2.350974 2.643387 3.579466 28 C 7.562813 4.079791 1.348288 4.028843 4.536579 29 C 7.788065 3.621151 2.355149 4.943287 4.937043 30 C 6.852910 2.348980 3.612342 4.794304 4.458584 31 C 5.529689 1.359746 4.068783 3.681564 3.453722 32 H 8.214809 6.495935 6.117113 4.833030 3.124754 33 H 6.382175 2.932023 5.458540 4.556771 2.134354 34 H 4.153681 4.774772 5.737636 0.974501 3.378096 35 H 2.827724 2.299434 6.194378 3.360226 4.061491 36 H 2.443701 7.127721 10.622768 6.072955 6.849587 37 H 4.402461 8.712567 11.463954 6.687358 7.575298 38 H 6.754952 10.793940 12.811365 8.091084 9.122410 39 H 7.132627 9.713828 9.865328 5.818859 7.648267 40 H 4.942800 7.318326 8.032295 3.611503 5.712121 41 H 6.564574 4.515780 2.590087 2.247940 3.785981 42 H 8.821026 4.509072 2.598081 5.986976 5.895165 43 H 7.279743 2.560972 4.511849 5.763304 5.155898 44 H 3.806301 2.341377 6.298743 3.365431 2.061343 45 H 3.543622 3.911987 6.707276 2.634524 2.062597 46 H 4.267514 4.727950 5.531567 2.584848 5.202105 47 H 3.567946 4.468546 6.574344 3.919098 5.949211 48 H 4.661443 3.593123 4.862638 3.297734 5.196831 6 7 8 9 10 6 N 0.000000 7 N 2.276432 0.000000 8 N 4.767314 6.673988 0.000000 9 N 9.726938 11.968766 7.639008 0.000000 10 C 1.326576 1.359449 6.076800 10.746429 0.000000 11 C 2.214385 1.323500 5.791777 11.763908 2.084152 12 C 2.449056 3.604049 3.352909 10.041510 3.476914 13 C 3.231811 4.400204 2.988414 10.054757 4.230906 14 C 4.647006 5.846599 2.474390 10.057829 5.723899 15 C 5.704861 6.877096 3.144644 10.339819 6.724549 16 C 4.911348 6.483905 1.307363 8.900848 6.149490 17 C 6.344150 8.122401 2.311282 7.768377 7.635147 18 C 5.624171 7.609752 1.379029 6.869189 6.948625 19 C 8.782677 11.042853 6.480282 1.176353 9.863361 20 C 6.097196 8.259718 2.457950 5.405691 7.398255 21 C 7.132501 9.279233 3.740384 4.841624 8.401598 22 C 7.878039 10.090164 4.881474 3.521040 9.090576 23 C 7.725699 9.993114 5.088754 2.600072 8.886154 24 C 6.780135 9.054388 4.239093 3.521153 7.942491 25 C 5.905054 8.147708 2.855583 4.842934 7.151438 26 C 3.740869 4.161709 4.445988 11.409467 4.338942 27 C 4.041295 4.345062 5.222988 11.624917 4.417672 28 C 5.037497 4.767859 6.571909 12.952825 5.110109 29 C 5.701367 5.029838 7.235871 14.018337 5.685799 30 C 5.488862 4.860955 6.701910 13.849695 5.618147 31 C 4.571173 4.425713 5.369311 12.609218 4.977446 32 H 2.100548 2.149280 6.772832 10.687227 1.081506 33 H 3.241474 2.153912 6.173963 12.577941 3.146279 34 H 3.391476 5.282109 1.989381 8.226943 4.604598 35 H 5.101559 5.965870 3.324779 10.958894 6.070466 36 H 7.221384 8.988291 3.354935 7.724277 8.496024 37 H 7.549046 9.587544 4.089811 5.644828 8.814812 38 H 8.764903 10.944061 5.843981 3.501665 9.952956 39 H 6.952023 9.201532 4.874708 3.502245 8.027468 40 H 5.340309 7.538839 2.495776 5.657001 6.567521 41 H 3.902348 4.607599 4.981977 10.845448 4.364454 42 H 6.617245 5.708543 8.310543 15.030474 6.456341 43 H 6.281264 5.433938 7.455166 14.744424 6.345738 44 H 3.292318 3.933703 3.910622 10.834184 4.122625 45 H 2.605289 4.222269 2.747350 9.098334 3.817808 46 H 5.617874 7.010643 2.952907 9.603539 6.668646 47 H 6.659082 7.858406 3.445441 10.511398 7.722739 48 H 5.941598 6.795048 4.154043 11.299885 6.800386 11 12 13 14 15 11 C 0.000000 12 C 2.517543 0.000000 13 C 3.405215 1.550561 0.000000 14 C 4.728745 2.537861 1.563256 0.000000 15 C 5.853842 3.902669 2.549323 1.528219 0.000000 16 C 5.416931 2.922253 2.515262 1.500183 2.483880 17 C 7.131032 4.678482 4.789077 3.907574 4.702276 18 C 6.751929 4.321890 4.268408 3.664180 4.342054 19 C 10.761252 8.948149 8.956366 8.913238 9.227521 20 C 7.581799 5.319265 5.293139 4.924376 5.456399 21 C 8.624166 6.413570 6.567916 6.147486 6.738349 22 C 9.569488 7.494572 7.636656 7.344211 7.849598 23 C 9.600766 7.657944 7.658119 7.541083 7.906177 24 C 8.678203 6.770818 6.600390 6.587237 6.851277 25 C 7.628827 5.555124 5.334209 5.223772 5.548784 26 C 3.229137 2.516364 1.519734 2.534552 3.010403 27 C 3.787905 3.589525 2.533311 3.618642 3.664794 28 C 4.362551 4.725021 3.805644 4.768137 4.677517 29 C 4.491249 5.079002 4.348597 5.128660 5.143432 30 C 4.019280 4.383740 3.844132 4.430964 4.700125 31 C 3.359648 3.098066 2.555444 3.133182 3.669220 32 H 3.128295 4.465815 5.137439 6.641452 7.565614 33 H 1.081892 2.838873 3.649523 4.757214 5.879505 34 H 4.601458 2.646379 1.926433 2.488619 3.037963 35 H 4.729425 2.756611 2.164647 1.094160 2.151013 36 H 8.008233 5.617603 5.840591 4.943707 5.713363 37 H 8.846042 6.600396 6.875956 6.320578 7.013424 38 H 10.428628 8.380302 8.611431 8.279141 8.823464 39 H 8.942288 7.207517 6.928782 7.059989 7.198195 40 H 7.030183 5.019913 4.584228 4.590845 4.790095 41 H 4.228056 3.838311 2.731436 3.858734 3.793039 42 H 5.308003 6.125823 5.432049 6.179918 6.111934 43 H 4.568122 5.058333 4.691932 5.109580 5.428090 44 H 2.673348 1.091978 2.190206 2.721524 4.169202 45 H 3.301187 1.092460 2.173063 2.815292 4.207549 46 H 6.131159 4.195590 2.777330 2.165473 1.092591 47 H 6.775498 4.701753 3.505132 2.169950 1.092197 48 H 5.796264 4.235469 2.808117 2.170173 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733921 6.605809 5.692838 0.000000 20 C 3.590322 2.532472 1.463549 4.229339 0.000000 21 C 4.723033 3.010294 2.498919 3.714207 1.404350 22 C 5.977596 4.391499 3.769222 2.450819 2.425956 23 C 6.326302 5.207035 4.269122 1.423719 2.805620 24 C 5.537330 4.951817 3.760993 2.450524 2.426247 25 C 4.153581 3.776097 2.485089 3.715172 1.403711 26 C 3.855020 6.214207 5.755794 10.337870 6.779893 27 C 4.878967 7.236560 6.582262 10.617693 7.421357 28 C 6.131426 8.523973 7.933600 11.964349 8.802584 29 C 6.573627 8.960066 8.562031 12.989850 9.579068 30 C 5.857827 8.163521 7.951110 12.771413 9.098941 31 C 4.511296 6.796245 6.590395 11.511578 7.759376 32 H 6.995871 8.371700 7.586294 9.890517 7.858989 33 H 5.577783 7.347144 7.140409 11.539059 8.120869 34 H 2.480145 4.237230 3.232238 7.154927 3.845006 35 H 2.115048 4.248118 4.326855 9.800271 5.695738 36 H 3.488305 1.080460 2.219152 6.602010 2.938452 37 H 4.833741 2.704946 2.726226 4.579928 2.163729 38 H 6.867269 5.048245 4.643245 2.673876 3.409268 39 H 6.178091 5.896286 4.631331 2.673790 3.409654 40 H 3.770852 4.056197 2.687020 4.590045 2.152381 41 H 4.910025 7.162395 6.327777 9.882230 6.983273 42 H 7.638596 10.027343 9.640417 14.016657 10.652942 43 H 6.497914 8.707749 8.640250 13.648021 9.860636 44 H 3.165602 4.802671 4.754730 9.718734 5.907550 45 H 2.606095 3.901159 3.488808 7.999498 4.394796 46 H 2.768356 4.830127 4.180742 8.529030 5.056965 47 H 2.707133 4.545130 4.403296 9.391647 5.563220 48 H 3.437392 5.732134 5.397240 10.204282 6.503952 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789065 2.428047 1.403282 0.000000 25 C 2.415026 2.789329 2.413187 1.384831 0.000000 26 C 8.075912 9.124899 9.075789 7.947680 6.724452 27 C 8.776171 9.696403 9.451171 8.210020 7.108969 28 C 10.157768 11.081969 10.818511 9.559264 8.479720 29 C 10.894505 11.917179 11.782248 10.580995 9.422004 30 C 10.347381 11.466157 11.492231 10.386836 9.142852 31 C 8.985542 10.124769 10.206682 9.150253 7.876687 32 H 8.814788 9.361447 9.038001 8.105098 7.475622 33 H 9.153798 10.192757 10.321380 9.420463 8.289883 34 H 5.204546 6.091051 5.910893 4.757447 3.562508 35 H 6.809799 8.078635 8.404630 7.536536 6.159296 36 H 2.898535 4.227062 5.275313 5.303240 4.311948 37 H 1.085377 2.131236 3.391037 3.874344 3.404065 38 H 2.146028 1.084664 2.159618 3.410370 3.873977 39 H 3.873872 3.410647 2.158437 1.084818 2.147430 40 H 3.397153 3.873836 3.396838 2.142203 1.084532 41 H 8.357903 9.164542 8.786260 7.490509 6.489577 42 H 11.973850 12.987562 12.826916 11.606732 10.467932 43 H 11.059198 12.229432 12.340848 11.284592 10.009451 44 H 6.903107 8.076214 8.391091 7.597626 6.339113 45 H 5.410659 6.479139 6.704974 5.918059 4.727954 46 H 6.401175 7.382968 7.270879 6.123825 4.903326 47 H 6.739238 7.888710 8.058017 7.109692 5.811506 48 H 7.804550 8.901816 8.905910 7.796137 6.521249 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408517 1.386516 0.000000 29 C 2.829108 2.432013 1.386584 0.000000 30 C 2.446448 2.789032 2.382194 1.390807 0.000000 31 C 1.395519 2.379802 2.720529 2.394656 1.385370 32 H 5.252391 5.136551 5.763105 6.441392 6.528374 33 H 3.247263 3.985564 4.369243 4.165112 3.448862 34 H 3.190451 3.605536 4.991278 5.875357 5.632402 35 H 2.738593 4.010930 4.962823 5.022209 4.076592 36 H 7.258534 8.306784 9.587477 9.987734 9.142028 37 H 8.387798 9.225308 10.589598 11.211375 10.541684 38 H 10.113623 10.730568 12.117043 12.921091 12.423100 39 H 8.164548 8.243861 9.544754 10.661310 10.607812 40 H 5.881853 6.149386 7.503021 8.499313 8.314317 41 H 2.149366 1.082541 2.147436 3.406401 3.871442 42 H 3.912625 3.407834 2.148997 1.083724 2.163938 43 H 3.413116 3.872411 3.379951 2.163976 1.083937 44 H 2.841641 4.110501 5.070606 5.133232 4.182154 45 H 3.455425 4.439434 5.670180 6.125120 5.454745 46 H 3.358045 3.688925 4.796205 5.524007 5.310656 47 H 4.011545 4.718108 5.646137 5.992985 5.456287 48 H 2.671059 3.161775 3.927608 4.285762 3.934237 31 32 33 34 35 31 C 0.000000 32 H 5.966146 0.000000 33 H 2.916960 4.162225 0.000000 34 H 4.430127 5.237999 5.164504 0.000000 35 H 2.811500 7.068021 4.515914 3.499570 0.000000 36 H 7.778208 9.206800 8.204210 5.277693 5.188202 37 H 9.161351 9.302824 9.280414 5.753492 6.831132 38 H 11.067401 10.205100 11.035559 7.127695 8.952390 39 H 9.444294 8.080448 9.745273 5.015757 8.070679 40 H 7.103700 6.913262 7.696345 2.718592 5.607886 41 H 3.369330 4.926561 4.654649 3.168741 4.496859 42 H 3.388664 7.138643 4.926505 6.929179 6.027941 43 H 2.136629 7.278185 3.789379 6.553439 4.554574 44 H 2.915862 5.169763 2.587009 3.584527 2.491735 45 H 4.139528 4.682859 3.746929 2.453951 3.191611 46 H 4.315536 7.396302 6.333362 2.595487 3.060768 47 H 4.469585 8.580431 6.726189 3.866171 2.512221 48 H 3.141174 7.654142 5.715976 3.690799 2.475952 36 37 38 39 40 36 H 0.000000 37 H 2.232566 0.000000 38 H 4.672865 2.455199 0.000000 39 H 6.326120 4.959130 4.305894 0.000000 40 H 4.797630 4.301061 4.958493 2.472310 0.000000 41 H 8.237765 8.918164 10.221457 7.419505 5.479950 42 H 11.050494 12.294118 13.996060 11.648427 9.527033 43 H 9.632653 11.168521 13.153274 11.559883 9.226810 44 H 5.661867 6.928744 8.899050 8.119076 5.883437 45 H 4.793097 5.592905 7.336656 6.443525 4.348306 46 H 5.855234 6.833504 8.402034 6.357677 4.043816 47 H 5.454532 6.915269 8.806857 7.537766 5.180217 48 H 6.740443 8.084800 9.887966 8.063376 5.691241 41 42 43 44 45 41 H 0.000000 42 H 4.290797 0.000000 43 H 4.954914 2.522295 0.000000 44 H 4.580988 6.138202 4.647860 0.000000 45 H 4.488613 7.181978 6.123312 1.771812 0.000000 46 H 3.500286 6.486170 6.156369 4.703649 4.368848 47 H 4.867815 6.911744 6.054536 4.826505 4.892819 48 H 3.486029 5.187568 4.657568 4.425061 4.773519 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399686 0.0702432 0.0646352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6126608059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000526 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2272 254. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2245 203. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978288 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008642 -0.000033528 0.000012416 2 9 0.000005825 0.000010630 0.000007262 3 9 -0.000003638 -0.000000803 -0.000000790 4 8 -0.000058406 -0.000062097 0.000076566 5 7 -0.000122997 0.000175343 0.000114615 6 7 0.000034000 -0.000064759 -0.000114175 7 7 0.000002549 -0.000010371 -0.000012701 8 7 0.000012485 0.000024643 0.000003029 9 7 -0.010061040 0.006882289 -0.009589568 10 6 0.000003763 -0.000012417 -0.000018393 11 6 -0.000006146 0.000009753 0.000001700 12 6 0.000015062 -0.000052772 -0.000069722 13 6 0.000030020 -0.000015116 0.000002650 14 6 -0.000037729 0.000020622 -0.000087946 15 6 -0.000019812 -0.000003497 0.000003898 16 6 0.000019946 0.000007263 0.000012391 17 6 -0.000016139 0.000005237 0.000000319 18 6 0.000025531 -0.000011980 0.000002464 19 6 0.009793855 -0.006694655 0.009326750 20 6 -0.000041802 0.000028265 -0.000037217 21 6 0.000031068 -0.000033341 0.000075148 22 6 -0.000193133 0.000078522 0.000065652 23 6 0.000336267 -0.000230114 0.000322951 24 6 0.000042692 0.000030288 -0.000218804 25 6 0.000074873 -0.000035394 0.000023632 26 6 0.000108210 0.000007895 0.000011454 27 6 -0.000024005 -0.000038179 -0.000014687 28 6 -0.000002329 -0.000000854 -0.000000989 29 6 -0.000002800 -0.000000522 0.000000003 30 6 -0.000003786 -0.000001849 -0.000000072 31 6 0.000013860 0.000019562 0.000005896 32 1 -0.000000609 0.000001775 0.000000508 33 1 -0.000007621 0.000010551 0.000020338 34 1 0.000006501 0.000011073 0.000001470 35 1 0.000009507 0.000017066 0.000005956 36 1 0.000000834 0.000003863 0.000003462 37 1 0.000009018 -0.000005638 0.000006926 38 1 0.000003644 0.000002065 -0.000007712 39 1 -0.000006188 0.000002392 -0.000000157 40 1 0.000006901 -0.000004582 0.000004248 41 1 0.000001622 0.000004879 0.000000973 42 1 -0.000003471 -0.000000983 -0.000000430 43 1 -0.000001319 0.000001298 0.000001347 44 1 -0.000064605 -0.000099473 0.000041123 45 1 0.000101602 0.000056927 0.000013753 46 1 -0.000004902 -0.000003491 0.000005278 47 1 -0.000004030 0.000003435 -0.000003388 48 1 0.000005514 0.000000779 0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061040 RMS 0.001804364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510712 RMS 0.000962735 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 Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316298 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56955 0.00000 0.00000 0.00000 0.00000 2.56955 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66525 0.00000 0.00000 0.00000 0.00000 2.66525 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56769 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54932 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73360 -0.00000 0.00000 -0.00001 -0.00001 2.73359 R10 2.50687 0.00000 0.00000 0.00000 0.00000 2.50687 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50105 -0.00000 0.00000 -0.00000 -0.00000 2.50105 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93014 0.00000 0.00000 0.00001 0.00001 2.93015 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88792 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83494 -0.00000 0.00000 -0.00000 -0.00000 2.83493 R25 2.06766 0.00000 0.00000 0.00000 0.00000 2.06767 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63715 -0.00000 0.00000 -0.00001 -0.00001 2.63714 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85558 0.00000 0.00000 0.00000 0.00000 1.85559 A3 1.91507 0.00000 0.00000 0.00000 0.00000 1.91508 A4 2.12211 0.00001 0.00000 0.00002 0.00002 2.12213 A5 2.24142 -0.00001 0.00000 -0.00004 -0.00004 2.24138 A6 1.77564 -0.00000 0.00000 -0.00000 -0.00000 1.77563 A7 1.77903 0.00000 0.00000 0.00000 0.00000 1.77903 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02246 0.00000 0.00000 0.00000 0.00000 2.02246 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13667 -0.00000 0.00000 -0.00001 -0.00001 2.13666 A14 2.21383 0.00000 0.00000 0.00001 0.00001 2.21385 A15 1.96432 0.00000 0.00000 0.00001 0.00001 1.96433 A16 1.88094 -0.00001 0.00000 -0.00003 -0.00003 1.88091 A17 1.88217 0.00001 0.00000 0.00004 0.00004 1.88221 A18 1.93314 0.00000 0.00000 0.00001 0.00001 1.93315 A19 1.90913 -0.00001 0.00000 -0.00002 -0.00002 1.90912 A20 1.89208 -0.00000 0.00000 -0.00001 -0.00001 1.89208 A21 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A22 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90556 -0.00000 0.00000 -0.00001 -0.00001 1.90554 A25 1.92130 0.00001 0.00000 0.00003 0.00003 1.92133 A26 1.93007 -0.00001 0.00000 -0.00002 -0.00002 1.93005 A27 1.93901 0.00000 0.00000 0.00001 0.00001 1.93901 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88115 -0.00000 0.00000 -0.00001 -0.00001 1.88114 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90413 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88855 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93161 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A39 1.98741 0.00000 0.00000 0.00001 0.00001 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031870 0.000006 NO RMS Displacement 0.003163 0.000004 NO Predicted change in Energy=-8.291625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898355 8.113963 6.742540 2 9 0 -1.879783 10.884476 2.941966 3 9 0 2.409655 9.403468 -0.036408 4 8 0 1.160578 8.356305 4.469938 5 7 0 1.095663 11.268144 4.971851 6 7 0 2.334683 11.023265 5.472943 7 7 0 2.348146 12.882991 4.160160 8 7 0 -0.469686 7.313118 6.522803 9 7 0 3.575141 3.999362 12.054683 10 6 0 3.037352 12.022392 4.955441 11 6 0 1.129105 12.368644 4.192297 12 6 0 -0.004327 10.354524 5.190564 13 6 0 0.021665 9.148590 4.216242 14 6 0 -1.281356 8.306205 4.406787 15 6 0 -1.282467 7.080605 3.493904 16 6 0 -1.426105 7.885302 5.839420 17 6 0 -2.153398 7.391414 8.104320 18 6 0 -0.858669 7.028668 7.814888 19 6 0 2.829219 4.509385 11.343535 20 6 0 0.084606 6.385136 8.730239 21 6 0 -0.217833 6.224017 10.092241 22 6 0 0.675108 5.609713 10.951775 23 6 0 1.905961 5.140389 10.463557 24 6 0 2.221325 5.298597 9.105074 25 6 0 1.318340 5.913758 8.254429 26 6 0 0.136183 9.638629 2.782249 27 6 0 1.233607 9.283999 1.995760 28 6 0 1.338459 9.763439 0.699007 29 6 0 0.386694 10.597554 0.132429 30 6 0 -0.709359 10.962645 0.906845 31 6 0 -0.811854 10.482686 2.202368 32 1 0 4.091109 12.135116 5.171182 33 1 0 0.249258 12.753493 3.694049 34 1 0 0.999135 7.909242 5.320648 35 1 0 -2.132317 8.944397 4.150339 36 1 0 -2.704634 7.261350 9.024440 37 1 0 -1.158673 6.591897 10.489112 38 1 0 0.431732 5.492673 12.002268 39 1 0 3.171124 4.936263 8.726396 40 1 0 1.560016 6.030453 7.203633 41 1 0 1.999937 8.637227 2.403582 42 1 0 0.504073 10.952325 -0.884831 43 1 0 -1.481823 11.617700 0.520682 44 1 0 -0.932836 10.919079 5.083038 45 1 0 0.061527 9.991402 6.218803 46 1 0 -0.410672 6.454473 3.698076 47 1 0 -2.182919 6.482800 3.651098 48 1 0 -1.251696 7.381738 2.443600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812234 0.000000 3 F 8.705856 5.428018 0.000000 4 O 4.658153 4.239121 4.792066 0.000000 5 N 5.388542 3.622280 5.503294 2.955492 0.000000 6 N 6.120507 4.918011 5.743023 3.081755 1.358760 7 N 7.545733 4.832540 5.451793 4.690113 2.198928 8 N 2.566723 5.250272 7.462132 2.821392 4.527471 9 N 9.330325 12.657117 13.295007 9.074218 10.447464 10 C 7.328176 5.433889 5.671977 4.147069 2.083102 11 C 6.389560 3.580431 5.321092 4.022056 1.349045 12 C 3.975442 2.975631 5.835500 2.422639 1.446553 13 C 3.997393 2.872732 4.883901 1.410389 2.493376 14 C 2.847347 3.025111 5.879586 2.443264 3.839609 15 C 3.772607 3.889840 5.611645 2.923786 5.037391 16 C 1.742249 4.194771 7.179362 2.964499 4.307622 17 C 1.712157 6.239089 9.546793 5.012203 5.949604 18 C 2.547177 6.297245 8.829749 4.126581 5.465842 19 C 8.183351 11.550015 12.394804 8.051676 9.449042 20 C 3.979679 7.589926 9.558780 4.815951 6.244316 21 C 4.688026 8.695309 10.936276 6.169032 7.306633 22 C 6.062884 9.925101 11.753356 7.056462 8.243434 23 C 6.765320 10.193171 11.343581 6.842601 8.268301 24 C 6.302299 9.273890 10.022581 5.653251 7.347526 25 C 4.990714 7.947219 9.061292 4.507027 6.284453 26 C 5.216985 2.375239 3.628885 2.354153 2.893143 27 C 6.401095 3.626297 2.350972 2.643389 3.579521 28 C 7.562781 4.079788 1.348286 4.028845 4.536550 29 C 7.788026 3.621152 2.355148 4.943286 4.936834 30 C 6.852885 2.348984 3.612341 4.794299 4.458218 31 C 5.529693 1.359748 4.068777 3.681556 3.453346 32 H 8.215318 6.495002 6.116223 4.833132 3.124751 33 H 6.381693 2.931155 5.459514 4.557166 2.134348 34 H 4.153808 4.774758 5.737624 0.974493 3.378343 35 H 2.827709 2.299532 6.194280 3.360231 4.061347 36 H 2.443674 7.127686 10.622786 6.073078 6.849828 37 H 4.402269 8.712384 11.464051 6.687489 7.575585 38 H 6.754656 10.793689 12.811566 8.091205 9.122699 39 H 7.132464 9.713523 9.865216 5.818627 7.648324 40 H 4.942742 7.318167 8.032267 3.611403 5.712257 41 H 6.564574 4.515774 2.590086 2.247948 3.786217 42 H 8.820975 4.509074 2.598081 5.986975 5.894950 43 H 7.279715 2.560978 4.511849 5.763298 5.155436 44 H 3.806033 2.341387 6.299052 3.365425 2.061315 45 H 3.544006 3.912023 6.707237 2.634384 2.062619 46 H 4.267463 4.728099 5.531472 2.584872 5.202208 47 H 3.567850 4.468726 6.574172 3.919119 5.949202 48 H 4.661386 3.593332 4.862440 3.297711 5.196758 6 7 8 9 10 6 N 0.000000 7 N 2.276435 0.000000 8 N 4.767796 6.674259 0.000000 9 N 9.705321 11.947714 7.612050 0.000000 10 C 1.326577 1.359450 6.077269 10.726485 0.000000 11 C 2.214388 1.323498 5.791867 11.740744 2.084150 12 C 2.449065 3.604026 3.352844 10.015827 3.476906 13 C 3.231680 4.400160 2.988411 10.029102 4.230782 14 C 4.647026 5.846459 2.474379 10.031190 5.723837 15 C 5.704817 6.876985 3.144663 10.313940 6.724447 16 C 4.911685 6.483963 1.307342 8.873696 6.149746 17 C 6.344869 8.122666 2.311322 7.741289 7.635789 18 C 5.624857 7.610111 1.379023 6.841874 6.949295 19 C 8.782884 11.043078 6.479441 1.149894 9.863891 20 C 6.097956 8.260227 2.457878 5.378446 7.399085 21 C 7.133445 9.279858 3.740383 4.815280 8.402625 22 C 7.878981 10.090870 4.881387 3.495687 9.091681 23 C 7.726466 9.993809 5.088615 2.572895 8.887146 24 C 6.780638 9.054904 4.238863 3.495859 7.943222 25 C 5.905648 8.148235 2.855482 4.816637 7.152184 26 C 3.740381 4.161406 4.445989 11.384454 4.338418 27 C 4.040818 4.345062 5.222997 11.601384 4.417238 28 C 5.036873 4.767668 6.571914 12.929761 5.109436 29 C 5.700612 5.029228 7.235868 13.994373 5.684856 30 C 5.488088 4.860054 6.701901 13.824563 5.617119 31 C 4.570512 4.424931 5.369301 12.583613 4.976594 32 H 2.100548 2.149280 6.773432 10.669550 1.081506 33 H 3.241473 2.153917 6.173848 12.553745 3.146281 34 H 3.391758 5.282494 1.989466 8.201841 4.604966 35 H 5.101477 5.965498 3.324755 10.931930 6.070232 36 H 7.222178 8.988584 3.354976 7.697956 8.496745 37 H 7.550001 9.588079 4.089801 5.619720 8.815805 38 H 8.765887 10.944775 5.843896 3.480480 9.954108 39 H 6.952423 9.202081 4.874502 3.481165 8.028152 40 H 5.340747 7.539307 2.495687 5.631940 6.568122 41 H 3.902077 4.607963 4.981996 10.822884 4.364350 42 H 6.616453 5.707890 8.310539 15.006871 6.455332 43 H 6.280442 5.432810 7.455152 14.718870 6.344588 44 H 3.292349 3.933636 3.910291 10.807783 4.122617 45 H 2.605434 4.222312 2.747327 9.072350 3.817923 46 H 5.617917 7.010737 2.952937 9.578474 6.668700 47 H 6.659104 7.858252 3.445473 10.485370 7.722669 48 H 5.941359 6.794794 4.154051 11.274385 6.800069 11 12 13 14 15 11 C 0.000000 12 C 2.517515 0.000000 13 C 3.405252 1.550566 0.000000 14 C 4.728608 2.537858 1.563261 0.000000 15 C 5.853784 3.902671 2.549332 1.528219 0.000000 16 C 5.416868 2.922246 2.515281 1.500183 2.483871 17 C 7.131028 4.678514 4.789124 3.907562 4.702240 18 C 6.752018 4.321839 4.268408 3.664139 4.342028 19 C 10.760973 8.947272 8.955606 8.912414 9.226800 20 C 7.581969 5.319139 5.293090 4.924286 5.456351 21 C 8.624385 6.413510 6.567941 6.147437 6.738341 22 C 9.569733 7.494425 7.636625 7.344092 7.849552 23 C 9.601035 7.657732 7.658015 7.540945 7.906110 24 C 8.678357 6.770473 6.600123 6.586985 6.851083 25 C 7.629041 5.554918 5.334084 5.223655 5.548723 26 C 3.229103 2.516392 1.519733 2.534540 3.010400 27 C 3.788235 3.589607 2.533314 3.618587 3.664698 28 C 4.362797 4.725097 3.805644 4.768081 4.677424 29 C 4.491154 5.079045 4.348595 5.128627 5.143398 30 C 4.018828 4.383735 3.844126 4.430965 4.700167 31 C 3.359163 3.098039 2.555436 3.133204 3.669291 32 H 3.128293 4.465812 5.137277 6.641403 7.565491 33 H 1.081892 2.838823 3.649631 4.757010 5.879447 34 H 4.601775 2.646367 1.926433 2.488647 3.037983 35 H 4.729069 2.756604 2.164643 1.094161 2.151017 36 H 8.008221 5.617649 5.840646 4.943699 5.713323 37 H 8.846163 6.600339 6.875956 6.320488 7.013351 38 H 10.428852 8.380158 8.611393 8.279008 8.823394 39 H 8.942493 7.207159 6.928512 7.059753 7.198031 40 H 7.030398 5.019682 4.584082 4.590729 4.790055 41 H 4.228631 3.838418 2.731444 3.858665 3.792895 42 H 5.307905 6.125868 5.432046 6.179881 6.111895 43 H 4.567452 5.058301 4.691924 5.109599 5.428170 44 H 2.673249 1.091977 2.190214 2.721377 4.169109 45 H 3.301170 1.092460 2.173055 2.815426 4.207628 46 H 6.131279 4.195597 2.777351 2.165473 1.092590 47 H 6.775363 4.701751 3.505141 2.169951 1.092197 48 H 5.796152 4.235469 2.808109 2.170166 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429537 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733038 6.604928 5.691982 0.000000 20 C 3.590206 2.532396 1.463478 4.228553 0.000000 21 C 4.722952 3.010160 2.498895 3.713519 1.404450 22 C 5.977422 4.391231 3.769081 2.450385 2.425942 23 C 6.326125 5.206872 4.268985 1.423001 2.805552 24 C 5.537082 4.951726 3.760863 2.450122 2.426239 25 C 4.153460 3.776105 2.485074 3.714511 1.403814 26 C 3.855021 6.214224 5.755786 10.337175 6.779856 27 C 4.878949 7.236586 6.582278 10.617147 7.421375 28 C 6.131399 8.523979 7.933606 11.963838 8.802600 29 C 6.573606 8.960047 8.562012 12.989250 9.579043 30 C 5.857821 8.163491 7.951071 12.770693 9.098872 31 C 4.511303 6.796229 6.590357 11.510806 7.759294 32 H 6.996221 8.372566 7.587179 9.891515 7.860103 33 H 5.577521 7.346777 7.140198 11.538464 8.120732 34 H 2.480219 4.237386 3.232349 7.154257 3.845071 35 H 2.115044 4.248077 4.326790 9.799399 5.695616 36 H 3.488310 1.080463 2.219176 6.601139 2.938395 37 H 4.833637 2.704799 2.726214 4.579321 2.163822 38 H 6.867091 5.047982 4.643121 2.673710 3.409276 39 H 6.177862 5.896209 4.631225 2.673675 3.409669 40 H 3.770738 4.056217 2.687025 4.589478 2.152478 41 H 4.910004 7.162447 6.327821 9.881778 6.983337 42 H 7.638571 10.027316 9.640397 14.016087 10.652921 43 H 6.497913 8.707701 8.640195 13.647247 9.860540 44 H 3.165317 4.802325 4.754345 9.717564 5.907106 45 H 2.606269 3.901410 3.488845 7.998469 4.394656 46 H 2.768344 4.830107 4.180735 8.528382 5.056953 47 H 2.707126 4.545067 4.403266 9.390925 5.563172 48 H 3.437381 5.732094 5.397209 10.203584 6.503902 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413011 1.404856 0.000000 24 C 2.789335 2.428556 1.403553 0.000000 25 C 2.415293 2.789599 2.413223 1.384702 0.000000 26 C 8.075945 9.124897 9.075724 7.947440 6.724352 27 C 8.776285 9.696520 9.451198 8.209833 7.108913 28 C 10.157874 11.082090 10.818553 9.559091 8.479673 29 C 10.894546 11.917214 11.782234 10.580793 9.421932 30 C 10.347353 11.466091 11.492142 10.386593 9.142747 31 C 8.985501 10.124675 10.206562 9.149989 7.876564 32 H 8.816172 9.362969 9.039376 8.106145 7.476626 33 H 9.153638 10.192621 10.321350 9.420388 8.289872 34 H 5.204719 6.091175 5.910871 4.757215 3.562432 35 H 6.809693 8.078445 8.404456 7.536275 6.159169 36 H 2.898352 4.226723 5.275142 5.303204 4.311988 37 H 1.085368 2.131079 3.391093 3.874606 3.404302 38 H 2.145927 1.084651 2.159881 3.410871 3.874233 39 H 3.874129 3.411150 2.158712 1.084805 2.147338 40 H 3.397392 3.874100 3.396910 2.142059 1.084526 41 H 8.358084 9.164749 8.786348 7.490358 6.489551 42 H 11.973895 12.987609 12.826917 11.606541 10.467868 43 H 11.059124 12.229307 12.340722 11.284332 10.009331 44 H 6.902677 8.075699 8.390591 7.597060 6.338671 45 H 5.410615 6.478943 6.704641 5.917576 4.727635 46 H 6.401222 7.383000 7.270856 6.123649 4.903286 47 H 6.739203 7.888630 8.057953 7.109540 5.811479 48 H 7.804544 8.901780 8.905850 7.795934 6.521180 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386516 0.000000 29 C 2.829106 2.432014 1.386584 0.000000 30 C 2.446447 2.789033 2.382194 1.390806 0.000000 31 C 1.395516 2.379799 2.720524 2.394652 1.385369 32 H 5.251751 5.135901 5.762143 6.440172 6.527155 33 H 3.247544 3.986290 4.370018 4.165585 3.448853 34 H 3.190444 3.605525 4.991268 5.875349 5.632396 35 H 2.738561 4.010859 4.962742 5.022146 4.076566 36 H 7.258556 8.306816 9.587486 9.987714 9.141994 37 H 8.387786 9.225369 10.589641 11.211348 10.541592 38 H 10.113607 10.730674 12.117150 12.921104 12.423007 39 H 8.164313 8.243679 9.544594 10.661123 10.607583 40 H 5.881741 6.149313 7.502962 8.499237 8.314213 41 H 2.149367 1.082541 2.147436 3.406402 3.871444 42 H 3.912623 3.407835 2.148998 1.083724 2.163937 43 H 3.413114 3.872412 3.379952 2.163976 1.083937 44 H 2.841827 4.110748 5.070899 5.133524 4.182395 45 H 3.455419 4.439401 5.670156 6.125120 5.454766 46 H 3.358070 3.688868 4.796157 5.524016 5.310725 47 H 4.011532 4.717999 5.646019 5.992924 5.456310 48 H 2.671039 3.161628 3.927468 4.285710 3.934291 31 32 33 34 35 31 C 0.000000 32 H 5.965184 0.000000 33 H 2.916785 4.162227 0.000000 34 H 4.430120 5.238382 5.164776 0.000000 35 H 2.811503 7.067803 4.515452 3.499594 0.000000 36 H 7.778193 9.207785 8.203790 5.277854 5.188164 37 H 9.161258 9.304185 9.280108 5.753655 6.830979 38 H 11.067284 10.206705 11.035366 7.127819 8.952181 39 H 9.444038 8.081423 9.745302 5.015502 8.070435 40 H 7.103577 6.914058 7.696398 2.718468 5.607762 41 H 3.369328 4.926239 4.655516 3.168729 4.496781 42 H 3.388661 7.137304 4.926995 6.929171 6.027874 43 H 2.136629 7.276842 3.789053 6.553433 4.554570 44 H 2.916048 5.169772 2.586834 3.584423 2.491596 45 H 4.139553 4.683006 3.746835 2.453810 3.191819 46 H 4.315621 7.396335 6.333496 2.595505 3.060772 47 H 4.469644 8.580370 6.725988 3.866213 2.512222 48 H 3.141262 7.653749 5.715963 3.690787 2.475955 36 37 38 39 40 36 H 0.000000 37 H 2.232359 0.000000 38 H 4.672524 2.455062 0.000000 39 H 6.326089 4.959379 4.306414 0.000000 40 H 4.797675 4.301263 4.958743 2.472191 0.000000 41 H 8.237827 8.918295 10.221657 7.419353 5.479899 42 H 11.050464 12.294089 13.996084 11.648255 9.526967 43 H 9.632598 11.168380 13.153117 11.559640 9.226698 44 H 5.661528 6.928285 8.898521 8.118537 5.883018 45 H 4.793374 5.592947 7.336490 6.442985 4.347928 46 H 5.855209 6.833488 8.402043 6.357533 4.043802 47 H 5.454460 6.915158 8.806748 7.537653 5.180221 48 H 6.740399 8.084724 9.887904 8.063202 5.691188 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954915 2.522296 0.000000 44 H 4.581211 6.138507 4.648069 0.000000 45 H 4.488556 7.181980 6.123345 1.771808 0.000000 46 H 3.500166 6.486175 6.156469 4.703560 4.368856 47 H 4.867663 6.911673 6.054604 4.826357 4.892947 48 H 3.485825 5.187511 4.657676 4.425052 4.773579 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401345 0.0702911 0.0646867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5001968241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000511 0.000202 -0.000280 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2914 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1276 223. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903720 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009642 -0.000001452 -0.000065104 2 9 0.000005403 0.000013276 0.000006002 3 9 -0.000000967 -0.000001489 -0.000003014 4 8 -0.000051037 -0.000055962 0.000065790 5 7 -0.000122007 0.000176557 0.000112125 6 7 0.000031757 -0.000063660 -0.000115157 7 7 0.000006696 -0.000008698 -0.000012603 8 7 0.000000758 0.000031324 0.000027177 9 7 0.030578418 -0.020906153 0.029129039 10 6 0.000004499 -0.000010196 -0.000019808 11 6 -0.000006918 0.000007646 0.000004801 12 6 0.000012391 -0.000056393 -0.000068049 13 6 0.000020265 -0.000022111 0.000002278 14 6 -0.000036009 0.000015579 -0.000084101 15 6 -0.000017463 0.000005566 -0.000000047 16 6 -0.000048473 0.000042197 -0.000011411 17 6 0.000051380 -0.000023770 0.000000994 18 6 -0.000076036 0.000024498 -0.000009682 19 6 -0.029742183 0.020339913 -0.028339976 20 6 0.000133491 -0.000082121 0.000115430 21 6 -0.000088904 0.000095771 -0.000228814 22 6 0.000598095 -0.000235364 -0.000198921 23 6 -0.001013095 0.000697273 -0.000984323 24 6 -0.000122370 -0.000091046 0.000661707 25 6 -0.000219084 0.000119147 -0.000070330 26 6 0.000112270 0.000009147 0.000015330 27 6 -0.000025003 -0.000036760 -0.000016479 28 6 -0.000005286 0.000000068 0.000000123 29 6 -0.000001378 -0.000001032 -0.000000956 30 6 -0.000005015 -0.000001398 0.000000221 31 6 0.000014527 0.000018730 0.000005574 32 1 -0.000000296 0.000002002 0.000000346 33 1 -0.000007458 0.000010040 0.000020116 34 1 -0.000005771 0.000003064 0.000015922 35 1 0.000009654 0.000017242 0.000003219 36 1 0.000007747 0.000000935 -0.000000429 37 1 -0.000019357 0.000014044 -0.000017718 38 1 0.000001506 -0.000004704 0.000023953 39 1 0.000023350 -0.000009197 -0.000005420 40 1 -0.000018172 0.000011044 -0.000014975 41 1 0.000001540 0.000004603 0.000002116 42 1 -0.000003391 -0.000000969 -0.000000665 43 1 -0.000001421 0.000001488 0.000001058 44 1 -0.000064943 -0.000100367 0.000041487 45 1 0.000100833 0.000054572 0.000012609 46 1 -0.000004237 -0.000004181 0.000005416 47 1 -0.000004924 0.000003845 -0.000001897 48 1 0.000006261 -0.000002545 -0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.030578418 RMS 0.005480912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122244 RMS 0.002924053 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 -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314930 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56955 0.00000 0.00000 0.00000 0.00000 2.56955 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54789 R5 2.66525 -0.00000 0.00000 -0.00000 -0.00000 2.66525 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73359 0.00000 0.00000 0.00000 0.00000 2.73359 R10 2.50687 0.00000 0.00000 0.00000 0.00000 2.50687 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50105 0.00000 0.00000 0.00000 0.00000 2.50105 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93015 0.00000 0.00000 0.00000 0.00000 2.93015 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83493 0.00000 0.00000 0.00000 0.00000 2.83494 R25 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63714 0.00000 0.00000 0.00000 0.00000 2.63715 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85559 -0.00001 0.00000 -0.00001 -0.00001 1.85557 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12213 0.00001 0.00000 0.00001 0.00001 2.12214 A5 2.24138 -0.00001 0.00000 -0.00001 -0.00001 2.24137 A6 1.77563 0.00000 0.00000 0.00000 0.00000 1.77563 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02246 0.00000 0.00000 0.00000 0.00000 2.02246 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13666 -0.00001 0.00000 -0.00001 -0.00001 2.13665 A14 2.21385 0.00000 0.00000 0.00000 0.00000 2.21385 A15 1.96433 0.00001 0.00000 0.00001 0.00001 1.96434 A16 1.88091 -0.00001 0.00000 -0.00001 -0.00001 1.88090 A17 1.88221 0.00001 0.00000 0.00001 0.00001 1.88222 A18 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A19 1.90912 -0.00001 0.00000 -0.00001 -0.00001 1.90911 A20 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A21 1.91495 0.00000 0.00000 0.00000 0.00000 1.91496 A22 1.92672 -0.00001 0.00000 -0.00001 -0.00001 1.92671 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90554 -0.00001 0.00000 -0.00001 -0.00001 1.90553 A25 1.92133 0.00001 0.00000 0.00001 0.00001 1.92133 A26 1.93005 0.00001 0.00000 0.00001 0.00001 1.93006 A27 1.93901 0.00000 0.00000 0.00001 0.00001 1.93902 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90413 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88840 -0.00000 0.00000 -0.00000 -0.00000 1.88840 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08855 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20326 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09715 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08070 A65 2.09173 0.00003 0.00000 0.00004 0.00004 2.09177 A66 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11985 A80 2.08266 0.00000 0.00000 0.00000 0.00000 2.08266 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 A83 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.13804 -0.00001 0.00000 -0.00001 -0.00001 3.13803 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12088 -0.00000 0.00000 -0.00000 -0.00000 -3.12088 D5 1.24481 -0.00001 0.00000 -0.00001 -0.00001 1.24480 D6 -0.85604 0.00000 0.00000 0.00000 0.00000 -0.85604 D7 -2.95574 -0.00000 0.00000 -0.00000 -0.00000 -2.95574 D8 0.00828 0.00001 0.00000 0.00001 0.00001 0.00829 D9 3.05513 -0.00004 0.00000 -0.00005 -0.00005 3.05508 D10 -0.01021 -0.00001 0.00000 -0.00001 -0.00001 -0.01022 D11 -3.13402 -0.00001 0.00000 -0.00001 -0.00001 -3.13402 D12 -3.04876 0.00005 0.00000 0.00005 0.00005 -3.04871 D13 0.11062 0.00005 0.00000 0.00005 0.00005 0.11067 D14 -1.41177 0.00010 0.00000 0.00010 0.00010 -1.41167 D15 2.73483 0.00010 0.00000 0.00010 0.00010 2.73493 D16 0.69558 0.00010 0.00000 0.00010 0.00010 0.69568 D17 1.61591 0.00004 0.00000 0.00004 0.00004 1.61595 D18 -0.52067 0.00004 0.00000 0.00004 0.00004 -0.52063 D19 -2.55992 0.00004 0.00000 0.00004 0.00004 -2.55988 D20 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D21 3.12805 -0.00000 0.00000 -0.00001 -0.00001 3.12804 D22 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D23 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D24 0.00704 0.00000 0.00000 0.00000 0.00000 0.00705 D25 3.12988 0.00000 0.00000 0.00000 0.00000 3.12988 D26 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D27 3.14050 0.00001 0.00000 0.00001 0.00001 3.14050 D28 0.00841 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D29 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D30 1.14204 0.00011 0.00000 0.00012 0.00012 1.14217 D31 -3.02748 0.00010 0.00000 0.00011 0.00011 -3.02737 D32 -0.90571 0.00011 0.00000 0.00012 0.00012 -0.90559 D33 -3.03427 0.00011 0.00000 0.00011 0.00011 -3.03416 D34 -0.92061 0.00010 0.00000 0.00010 0.00010 -0.92051 D35 1.20116 0.00010 0.00000 0.00011 0.00011 1.20127 D36 -0.94979 0.00010 0.00000 0.00011 0.00011 -0.94969 D37 1.16387 0.00009 0.00000 0.00010 0.00010 1.16396 D38 -2.99754 0.00009 0.00000 0.00010 0.00010 -2.99744 D39 -1.00623 0.00000 0.00000 0.00000 0.00000 -1.00622 D40 1.13274 0.00000 0.00000 0.00001 0.00001 1.13275 D41 -3.09145 0.00000 0.00000 0.00000 0.00000 -3.09144 D42 -3.11270 0.00001 0.00000 0.00001 0.00001 -3.11270 D43 -0.97373 0.00001 0.00000 0.00001 0.00001 -0.97372 D44 1.08526 0.00001 0.00000 0.00001 0.00001 1.08527 D45 1.05400 0.00000 0.00000 0.00000 0.00000 1.05400 D46 -3.09022 0.00000 0.00000 0.00000 0.00000 -3.09021 D47 -1.03122 0.00000 0.00000 0.00000 0.00000 -1.03122 D48 -0.00430 0.00003 0.00000 0.00003 0.00003 -0.00426 D49 -3.11364 0.00003 0.00000 0.00003 0.00003 -3.11361 D50 2.07421 0.00004 0.00000 0.00004 0.00004 2.07425 D51 -1.03513 0.00004 0.00000 0.00004 0.00004 -1.03509 D52 -2.10186 0.00004 0.00000 0.00004 0.00004 -2.10183 D53 1.07198 0.00003 0.00000 0.00004 0.00004 1.07201 D54 1.01911 0.00000 0.00000 0.00000 0.00000 1.01911 D55 3.11551 -0.00000 0.00000 -0.00000 -0.00000 3.11551 D56 -1.07390 0.00000 0.00000 0.00000 0.00000 -1.07389 D57 -1.12149 0.00001 0.00000 0.00001 0.00001 -1.12148 D58 0.97492 0.00001 0.00000 0.00001 0.00001 0.97493 D59 3.06869 0.00001 0.00000 0.00001 0.00001 3.06871 D60 3.09054 0.00000 0.00000 0.00000 0.00000 3.09055 D61 -1.09624 0.00000 0.00000 0.00000 0.00000 -1.09623 D62 0.99754 0.00000 0.00000 0.00000 0.00000 0.99754 D63 2.27172 0.00002 0.00000 0.00003 0.00003 2.27174 D64 -0.87366 0.00002 0.00000 0.00002 0.00002 -0.87364 D65 -1.86339 0.00003 0.00000 0.00003 0.00003 -1.86336 D66 1.27441 0.00002 0.00000 0.00002 0.00002 1.27444 D67 0.21728 0.00003 0.00000 0.00003 0.00003 0.21731 D68 -2.92810 0.00002 0.00000 0.00003 0.00003 -2.92807 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D71 3.11550 0.00000 0.00000 0.00000 0.00000 3.11550 D72 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 D73 3.00831 0.00000 0.00000 0.00000 0.00000 3.00831 D74 -0.13403 -0.00000 0.00000 -0.00000 -0.00000 -0.13404 D75 -0.14257 0.00000 0.00000 0.00000 0.00000 -0.14257 D76 2.99827 0.00000 0.00000 0.00000 0.00000 2.99827 D77 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D78 -0.01585 0.00000 0.00000 0.00000 0.00000 -0.01585 D79 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D80 3.12648 0.00000 0.00000 0.00000 0.00000 3.12648 D81 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13801 D82 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D83 0.00284 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00152 D96 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11653 -0.00001 0.00000 -0.00001 -0.00001 -3.11653 D102 0.02251 -0.00001 0.00000 -0.00001 -0.00001 0.02250 D103 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D104 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D105 -0.00053 0.00001 0.00000 0.00001 0.00001 -0.00052 D106 3.11643 0.00000 0.00000 0.00001 0.00001 3.11644 D107 -3.11097 0.00001 0.00000 0.00001 0.00001 -3.11096 D108 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D109 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D110 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D111 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D112 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D113 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00242 -0.00000 0.00000 -0.00000 -0.00000 -0.00242 D118 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D121 3.11525 -0.00001 0.00000 -0.00001 -0.00001 3.11525 D122 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D123 -0.02125 -0.00001 0.00000 -0.00001 -0.00001 -0.02126 D124 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031521 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.322986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898933 8.114458 6.741898 2 9 0 -1.879721 10.884992 2.941397 3 9 0 2.409818 9.403416 -0.036553 4 8 0 1.160193 8.356457 4.469679 5 7 0 1.095391 11.268391 4.971510 6 7 0 2.334430 11.023451 5.472523 7 7 0 2.347885 12.883229 4.159814 8 7 0 -0.470306 7.313470 6.522391 9 7 0 3.591821 3.987360 12.071320 10 6 0 3.037104 12.022578 4.955023 11 6 0 1.128829 12.368918 4.191994 12 6 0 -0.004612 10.354777 5.190192 13 6 0 0.021382 9.148848 4.215864 14 6 0 -1.281729 8.306583 4.406278 15 6 0 -1.282862 7.080978 3.493401 16 6 0 -1.426644 7.885713 5.838905 17 6 0 -2.154096 7.391855 8.103762 18 6 0 -0.859375 7.029031 7.814460 19 6 0 2.828764 4.509173 11.343817 20 6 0 0.083857 6.385421 8.729914 21 6 0 -0.218565 6.224283 10.091814 22 6 0 0.674464 5.609856 10.951388 23 6 0 1.905103 5.140549 10.463368 24 6 0 2.220442 5.298741 9.105157 25 6 0 1.317528 5.913991 8.254293 26 6 0 0.136097 9.638877 2.781883 27 6 0 1.233554 9.284108 1.995501 28 6 0 1.338593 9.763527 0.698755 29 6 0 0.386990 10.597759 0.132080 30 6 0 -0.709091 10.962994 0.906388 31 6 0 -0.811774 10.483053 2.201903 32 1 0 4.090876 12.135260 5.170715 33 1 0 0.248965 12.753809 3.693807 34 1 0 0.998606 7.909412 5.320380 35 1 0 -2.132609 8.944849 4.149740 36 1 0 -2.705411 7.261828 9.023837 37 1 0 -1.159406 6.592193 10.488683 38 1 0 0.431052 5.492805 12.001886 39 1 0 3.170265 4.936348 8.726556 40 1 0 1.559319 6.030653 7.203513 41 1 0 1.999763 8.637242 2.403402 42 1 0 0.504514 10.952510 -0.885170 43 1 0 -1.481433 11.618148 0.520147 44 1 0 -0.933108 10.919351 5.082646 45 1 0 0.061202 9.991640 6.218427 46 1 0 -0.411146 6.454766 3.697664 47 1 0 -2.183387 6.483259 3.650511 48 1 0 -1.251959 7.382097 2.443095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812324 0.000000 3 F 8.705840 5.428020 0.000000 4 O 4.658116 4.239129 4.792057 0.000000 5 N 5.388524 3.622105 5.503322 2.955570 0.000000 6 N 6.120591 4.917809 5.742832 3.081783 1.358760 7 N 7.545690 4.832199 5.451828 4.690234 2.198930 8 N 2.566708 5.250309 7.462087 2.821343 4.527476 9 N 9.357647 12.683477 13.316583 9.098724 10.471527 10 C 7.328223 5.433596 5.671801 4.147143 2.083103 11 C 6.389468 3.580140 5.321254 4.022181 1.349045 12 C 3.975414 2.975607 5.835532 2.422643 1.446554 13 C 3.997380 2.872744 4.883901 1.410389 2.493383 14 C 2.847347 3.025172 5.879567 2.443254 3.839596 15 C 3.772598 3.889919 5.611612 2.923779 5.037393 16 C 1.742227 4.194819 7.179337 2.964474 4.307615 17 C 1.712194 6.239174 9.546749 5.012138 5.949596 18 C 2.547221 6.297324 8.829708 4.126533 5.465862 19 C 8.184268 11.550825 12.395239 8.052298 9.449757 20 C 3.979800 7.590040 9.558731 4.815920 6.244373 21 C 4.688184 8.695408 10.936138 6.168918 7.306642 22 C 6.063167 9.925264 11.753187 7.056366 8.243490 23 C 6.765517 10.193310 11.343506 6.842607 8.268409 24 C 6.302480 9.274129 10.022729 5.653442 7.347755 25 C 4.990785 7.947334 9.061309 4.507072 6.284553 26 C 5.216990 2.375241 3.628888 2.354152 2.893100 27 C 6.401079 3.626298 2.350974 2.643383 3.579539 28 C 7.562780 4.079789 1.348288 4.028838 4.536541 29 C 7.788053 3.621153 2.355148 4.943283 4.936767 30 C 6.852937 2.348983 3.612342 4.794299 4.458099 31 C 5.529740 1.359749 4.068779 3.681558 3.453224 32 H 8.215406 6.494695 6.115927 4.833188 3.124752 33 H 6.381513 2.930854 5.459854 4.557304 2.134345 34 H 4.153741 4.774767 5.737621 0.974501 3.378434 35 H 2.827735 2.299609 6.194270 3.360225 4.061298 36 H 2.443700 7.127773 10.622742 6.073011 6.849817 37 H 4.402458 8.712548 11.463984 6.687419 7.575627 38 H 6.754948 10.793878 12.811417 8.091124 9.122769 39 H 7.132630 9.713742 9.865346 5.818809 7.648545 40 H 4.942807 7.318281 8.032275 3.611442 5.712352 41 H 6.564532 4.515775 2.590087 2.247936 3.786294 42 H 8.821007 4.509075 2.598081 5.986970 5.894881 43 H 7.279790 2.560977 4.511849 5.763299 5.155287 44 H 3.805918 2.341410 6.299159 3.365422 2.061307 45 H 3.544042 3.912057 6.707219 2.634336 2.062630 46 H 4.267437 4.728166 5.531433 2.584867 5.202242 47 H 3.567841 4.468815 6.574138 3.919111 5.949194 48 H 4.661393 3.593420 4.862407 3.297711 5.196751 6 7 8 9 10 6 N 0.000000 7 N 2.276436 0.000000 8 N 4.767885 6.674293 0.000000 9 N 9.727884 11.969787 7.639011 0.000000 10 C 1.326578 1.359449 6.077356 10.747749 0.000000 11 C 2.214387 1.323499 5.791851 11.764379 2.084149 12 C 2.449072 3.604024 3.352786 10.041328 3.476910 13 C 3.231643 4.400154 2.988384 10.054709 4.230751 14 C 4.647027 5.846412 2.474392 10.057835 5.723815 15 C 5.704807 6.876958 3.144691 10.339909 6.724422 16 C 4.911753 6.483948 1.307363 8.900851 6.149792 17 C 6.344980 8.122669 2.311282 7.768376 7.635882 18 C 5.624984 7.610164 1.379029 6.869189 6.949419 19 C 8.783637 11.043820 6.480285 1.176353 9.864651 20 C 6.098114 8.260335 2.457952 5.405692 7.399256 21 C 7.133558 9.279917 3.740385 4.841623 8.402751 22 C 7.879115 10.090975 4.881476 3.521039 9.091834 23 C 7.726668 9.993996 5.088757 2.600072 8.887385 24 C 6.780953 9.055226 4.239096 3.521154 7.943584 25 C 5.905837 8.148415 2.855587 4.842934 7.152408 26 C 3.740222 4.161312 4.445970 11.409440 4.338249 27 C 4.040659 4.345073 5.222957 11.624934 4.417101 28 C 5.036662 4.767614 6.571882 12.952852 5.109214 29 C 5.700357 5.029028 7.235855 14.018337 5.684540 30 C 5.487829 4.859752 6.701906 13.849658 5.616774 31 C 4.570294 4.424670 5.369308 12.609166 4.976311 32 H 2.100550 2.149279 6.773556 10.689045 1.081506 33 H 3.241471 2.153920 6.173778 12.578078 3.146281 34 H 3.391874 5.282643 1.989392 8.226934 4.605115 35 H 5.101449 5.965381 3.324774 10.958888 6.070159 36 H 7.222302 8.988586 3.354935 7.724276 8.496850 37 H 7.550152 9.588160 4.089812 5.644826 8.815960 38 H 8.766041 10.944894 5.843982 3.501664 9.954281 39 H 6.952710 9.202411 4.874711 3.502247 8.028501 40 H 5.340895 7.539479 2.495781 5.657000 6.568311 41 H 3.901987 4.608100 4.981936 10.845492 4.364327 42 H 6.616184 5.707675 8.310527 15.030483 6.454992 43 H 6.280167 5.432428 7.455170 14.744369 6.344199 44 H 3.292362 3.933618 3.910170 10.833700 4.122618 45 H 2.605489 4.222333 2.747269 9.097967 3.817969 46 H 5.617935 7.010775 2.952957 9.603642 6.668725 47 H 6.659110 7.858208 3.445517 10.511544 7.722650 48 H 5.941303 6.794737 4.154076 11.299963 6.799993 11 12 13 14 15 11 C 0.000000 12 C 2.517509 0.000000 13 C 3.405269 1.550566 0.000000 14 C 4.728559 2.537844 1.563255 0.000000 15 C 5.853768 3.902664 2.549332 1.528219 0.000000 16 C 5.416815 2.922205 2.515264 1.500184 2.483880 17 C 7.130966 4.678469 4.789100 3.907575 4.702246 18 C 6.752007 4.321804 4.268401 3.664182 4.342073 19 C 10.761688 8.947972 8.956321 8.913244 9.227605 20 C 7.582012 5.319139 5.293116 4.924380 5.456445 21 C 8.624377 6.413475 6.567910 6.147489 6.738376 22 C 9.569784 7.494451 7.636639 7.344215 7.849643 23 C 9.601148 7.657779 7.658079 7.541088 7.906253 24 C 8.678605 6.770622 6.600331 6.587244 6.851373 25 C 7.629152 5.554939 5.334154 5.223778 5.548872 26 C 3.229095 2.516399 1.519734 2.534541 3.010408 27 C 3.788351 3.589629 2.533312 3.618570 3.664674 28 C 4.362887 4.725123 3.805645 4.768071 4.677408 29 C 4.491128 5.079064 4.348598 5.128633 5.143407 30 C 4.018679 4.383742 3.844132 4.430989 4.700202 31 C 3.359001 3.098037 2.555443 3.133232 3.669333 32 H 3.128293 4.465817 5.137234 6.641387 7.565462 33 H 1.081892 2.838807 3.649669 4.756939 5.879428 34 H 4.601891 2.646357 1.926428 2.488626 3.037969 35 H 4.728955 2.756594 2.164640 1.094162 2.151014 36 H 8.008150 5.617605 5.840620 4.943707 5.713324 37 H 8.846177 6.600348 6.875972 6.320581 7.013424 38 H 10.428913 8.380200 8.611423 8.279144 8.823498 39 H 8.942751 7.207294 6.928705 7.059996 7.198312 40 H 7.030517 5.019701 4.584151 4.590854 4.790210 41 H 4.228829 3.838444 2.731438 3.858632 3.792847 42 H 5.307879 6.125889 5.432050 6.179888 6.111903 43 H 4.567229 5.058302 4.691931 5.109634 5.428221 44 H 2.673217 1.091977 2.190215 2.721317 4.169069 45 H 3.301168 1.092460 2.173049 2.815451 4.207639 46 H 6.131319 4.195592 2.777353 2.165473 1.092591 47 H 6.775319 4.701737 3.505138 2.169949 1.092197 48 H 5.796135 4.235474 2.808116 2.170172 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733923 6.605809 5.692839 0.000000 20 C 3.590323 2.532471 1.463549 4.229339 0.000000 21 C 4.723033 3.010292 2.498919 3.714207 1.404350 22 C 5.977596 4.391497 3.769222 2.450819 2.425957 23 C 6.326304 5.207035 4.269123 1.423719 2.805621 24 C 5.537333 4.951818 3.760994 2.450525 2.426248 25 C 4.153585 3.776098 2.485090 3.715173 1.403711 26 C 3.855014 6.214217 5.755788 10.337845 6.779880 27 C 4.878925 7.236549 6.582249 10.617707 7.421354 28 C 6.131383 8.523956 7.933586 11.964371 8.802583 29 C 6.573608 8.960059 8.562022 12.989849 9.579062 30 C 5.857838 8.163533 7.951108 12.771380 9.098928 31 C 4.511321 6.796268 6.590396 11.511531 7.759359 32 H 6.996296 8.372713 7.587354 9.892285 7.860327 33 H 5.577408 7.346629 7.140118 11.539152 8.120714 34 H 2.480175 4.237288 3.232275 7.154921 3.845027 35 H 2.115049 4.248122 4.326853 9.800264 5.695734 36 H 3.488305 1.080460 2.219152 6.602008 2.938452 37 H 4.833740 2.704942 2.726227 4.579927 2.163730 38 H 6.867268 5.048242 4.643245 2.673876 3.409268 39 H 6.178094 5.896288 4.631332 2.673791 3.409654 40 H 3.770859 4.056201 2.687023 4.590044 2.152381 41 H 4.909964 7.162377 6.327761 9.882268 6.983276 42 H 7.638574 10.027331 9.640407 14.016663 10.652938 43 H 6.497943 8.707769 8.640252 13.647972 9.860620 44 H 3.165196 4.802206 4.754244 9.718247 5.907055 45 H 2.606272 3.901399 3.488816 7.999154 4.394643 46 H 2.768349 4.830083 4.180753 8.529126 5.057012 47 H 2.707139 4.545090 4.403334 9.391785 5.563299 48 H 3.437393 5.732111 5.397253 10.204354 6.503988 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789064 2.428047 1.403282 0.000000 25 C 2.415026 2.789328 2.413187 1.384831 0.000000 26 C 8.075911 9.124892 9.075767 7.947646 6.724420 27 C 8.776187 9.696422 9.451181 8.210012 7.108953 28 C 10.157783 11.081991 10.818527 9.559266 8.479712 29 C 10.894508 11.917183 11.782246 10.580985 9.421992 30 C 10.347370 11.466139 11.492204 10.386806 9.142829 31 C 8.985528 10.124743 10.206643 9.150209 7.876653 32 H 8.816357 9.363169 9.039677 8.106562 7.476904 33 H 9.153567 10.192624 10.321409 9.420588 8.289932 34 H 5.204590 6.091082 5.910894 4.757418 3.562480 35 H 6.809793 8.078629 8.404624 7.536532 6.159293 36 H 2.898530 4.227058 5.275312 5.303240 4.311949 37 H 1.085377 2.131235 3.391036 3.874344 3.404065 38 H 2.146028 1.084664 2.159618 3.410369 3.873976 39 H 3.873871 3.410647 2.158437 1.084818 2.147429 40 H 3.397153 3.873836 3.396837 2.142201 1.084532 41 H 8.357933 9.164581 8.786289 7.490514 6.489566 42 H 11.973854 12.987569 12.826919 11.606729 10.467925 43 H 11.059178 12.229401 12.340808 11.284555 10.009425 44 H 6.902609 8.075714 8.390600 7.597153 6.338638 45 H 5.410580 6.478969 6.704668 5.917671 4.727613 46 H 6.401200 7.383016 7.270964 6.123939 4.903429 47 H 6.739286 7.888786 8.058141 7.109849 5.811650 48 H 7.804572 8.901853 8.905973 7.796218 6.521320 26 27 28 29 30 26 C 0.000000 27 C 1.395948 0.000000 28 C 2.408517 1.386516 0.000000 29 C 2.829109 2.432014 1.386583 0.000000 30 C 2.446449 2.789032 2.382194 1.390807 0.000000 31 C 1.395517 2.379798 2.720524 2.394653 1.385369 32 H 5.251545 5.135693 5.761823 6.439761 6.526743 33 H 3.247637 3.986539 4.370288 4.165754 3.448855 34 H 3.190445 3.605524 4.991267 5.875350 5.632399 35 H 2.738565 4.010847 4.962739 5.022160 4.076598 36 H 7.258548 8.306778 9.587463 9.987729 9.142041 37 H 8.387811 9.225334 10.589619 11.211384 10.541682 38 H 10.113623 10.730597 12.117073 12.921099 12.423082 39 H 8.164502 8.243843 9.544750 10.661295 10.607775 40 H 5.881807 6.149348 7.502996 8.499293 8.314293 41 H 2.149366 1.082541 2.147437 3.406401 3.871443 42 H 3.912626 3.407834 2.148997 1.083724 2.163938 43 H 3.413116 3.872411 3.379951 2.163977 1.083937 44 H 2.841887 4.110828 5.071001 5.133632 4.182489 45 H 3.455414 4.439382 5.670145 6.125124 5.454782 46 H 3.358079 3.688844 4.796138 5.524021 5.310755 47 H 4.011539 4.717976 5.646004 5.992938 5.456353 48 H 2.671055 3.161607 3.927453 4.285724 3.934336 31 32 33 34 35 31 C 0.000000 32 H 5.964865 0.000000 33 H 2.916725 4.162227 0.000000 34 H 4.430124 5.238541 5.164870 0.000000 35 H 2.811538 7.067735 4.515302 3.499576 0.000000 36 H 7.778234 9.207954 8.203622 5.277756 5.188206 37 H 9.161351 9.304398 9.280051 5.753559 6.831127 38 H 11.067377 10.206929 11.035375 7.127737 8.952383 39 H 9.444239 8.081822 9.745525 5.015700 8.070675 40 H 7.103664 6.914280 7.696486 2.718515 5.607887 41 H 3.369327 4.926145 4.655810 3.168724 4.496756 42 H 3.388662 7.136851 4.927172 6.929172 6.027889 43 H 2.136630 7.276387 3.788948 6.553438 4.554613 44 H 2.916119 5.169778 2.586776 3.584378 2.491540 45 H 4.139570 4.683063 3.746804 2.453750 3.191872 46 H 4.315657 7.396356 6.333538 2.595496 3.060771 47 H 4.469691 8.580356 6.725921 3.866194 2.512216 48 H 3.141315 7.653650 5.715973 3.690782 2.475959 36 37 38 39 40 36 H 0.000000 37 H 2.232558 0.000000 38 H 4.672860 2.455198 0.000000 39 H 6.326121 4.959130 4.305894 0.000000 40 H 4.797634 4.301062 4.958492 2.472308 0.000000 41 H 8.237754 8.918203 10.221508 7.419499 5.479906 42 H 11.050483 12.294126 13.996071 11.648421 9.527019 43 H 9.632673 11.168510 13.153241 11.559839 9.226790 44 H 5.661406 6.928257 8.898551 8.118625 5.882996 45 H 4.793365 5.592960 7.336532 6.443055 4.347892 46 H 5.855178 6.833499 8.402069 6.357818 4.043956 47 H 5.454476 6.915272 8.806915 7.537954 5.180398 48 H 6.740412 8.084800 9.887994 8.063475 5.691333 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954914 2.522296 0.000000 44 H 4.581278 6.138622 4.648157 0.000000 45 H 4.488522 7.181984 6.123369 1.771807 0.000000 46 H 3.500114 6.486178 6.156512 4.703523 4.368848 47 H 4.867614 6.911687 6.054668 4.826294 4.892965 48 H 3.485780 5.187523 4.657737 4.425049 4.773598 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399814 0.0702403 0.0646344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6220090737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000525 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1316 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2849 1715. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978350 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008518 -0.000033238 0.000012519 2 9 0.000006136 0.000011104 0.000007485 3 9 -0.000003630 -0.000000772 -0.000000781 4 8 -0.000058621 -0.000062296 0.000076999 5 7 -0.000122669 0.000174165 0.000111815 6 7 0.000033929 -0.000064698 -0.000114229 7 7 0.000002540 -0.000010312 -0.000012514 8 7 0.000012431 0.000024406 0.000002928 9 7 -0.010060695 0.006882335 -0.009589901 10 6 0.000003708 -0.000012286 -0.000018275 11 6 -0.000006631 0.000010916 0.000003055 12 6 0.000014742 -0.000052407 -0.000068321 13 6 0.000029931 -0.000015076 0.000002620 14 6 -0.000038038 0.000020926 -0.000088340 15 6 -0.000019443 -0.000003657 0.000004125 16 6 0.000019695 0.000007406 0.000012429 17 6 -0.000016121 0.000005269 0.000000342 18 6 0.000025519 -0.000011995 0.000002459 19 6 0.009793530 -0.006694735 0.009327051 20 6 -0.000041796 0.000028257 -0.000037218 21 6 0.000031091 -0.000033302 0.000075160 22 6 -0.000193132 0.000078500 0.000065640 23 6 0.000336271 -0.000230100 0.000322960 24 6 0.000042702 0.000030284 -0.000218810 25 6 0.000074842 -0.000035483 0.000023611 26 6 0.000108830 0.000008132 0.000011594 27 6 -0.000024121 -0.000038343 -0.000014739 28 6 -0.000002363 -0.000000890 -0.000001005 29 6 -0.000002832 -0.000000566 -0.000000016 30 6 -0.000003833 -0.000001882 -0.000000082 31 6 0.000013889 0.000019536 0.000005837 32 1 -0.000000593 0.000001739 0.000000460 33 1 -0.000007597 0.000010121 0.000019938 34 1 0.000006455 0.000011015 0.000001427 35 1 0.000009489 0.000016827 0.000005353 36 1 0.000000818 0.000003799 0.000003445 37 1 0.000009056 -0.000005575 0.000006940 38 1 0.000003654 0.000002059 -0.000007714 39 1 -0.000006179 0.000002398 -0.000000162 40 1 0.000006908 -0.000004561 0.000004247 41 1 0.000001594 0.000004837 0.000000942 42 1 -0.000003494 -0.000000996 -0.000000435 43 1 -0.000001331 0.000001295 0.000001350 44 1 -0.000064992 -0.000100126 0.000041559 45 1 0.000102317 0.000057235 0.000013777 46 1 -0.000004861 -0.000003441 0.000005211 47 1 -0.000003991 0.000003390 -0.000003314 48 1 0.000005403 0.000000786 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.010060695 RMS 0.001804363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510717 RMS 0.000962739 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 Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316322 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56955 0.00000 0.00000 0.00000 0.00000 2.56956 R4 2.54789 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66525 0.00000 0.00000 0.00000 0.00000 2.66525 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73359 -0.00000 0.00000 -0.00001 -0.00001 2.73358 R10 2.50687 0.00000 0.00000 0.00000 0.00000 2.50687 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50105 -0.00000 0.00000 -0.00000 -0.00000 2.50105 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93015 0.00000 0.00000 0.00001 0.00001 2.93016 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83494 -0.00000 0.00000 -0.00000 -0.00000 2.83494 R25 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63715 -0.00000 0.00000 -0.00001 -0.00001 2.63714 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61797 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85557 0.00000 0.00000 0.00000 0.00000 1.85558 A3 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A4 2.12214 0.00001 0.00000 0.00002 0.00002 2.12216 A5 2.24137 -0.00001 0.00000 -0.00004 -0.00004 2.24133 A6 1.77563 -0.00000 0.00000 -0.00000 -0.00000 1.77563 A7 1.77903 0.00000 0.00000 0.00000 0.00000 1.77903 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02246 0.00000 0.00000 0.00000 0.00000 2.02246 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13665 -0.00000 0.00000 -0.00001 -0.00001 2.13664 A14 2.21385 0.00000 0.00000 0.00001 0.00001 2.21386 A15 1.96434 0.00000 0.00000 0.00001 0.00001 1.96435 A16 1.88090 -0.00001 0.00000 -0.00003 -0.00003 1.88087 A17 1.88222 0.00001 0.00000 0.00004 0.00004 1.88226 A18 1.93315 0.00000 0.00000 0.00001 0.00001 1.93315 A19 1.90911 -0.00001 0.00000 -0.00002 -0.00002 1.90909 A20 1.89208 -0.00000 0.00000 -0.00001 -0.00001 1.89207 A21 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A22 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A24 1.90553 -0.00000 0.00000 -0.00001 -0.00001 1.90552 A25 1.92133 0.00001 0.00000 0.00003 0.00003 1.92136 A26 1.93006 -0.00001 0.00000 -0.00002 -0.00002 1.93004 A27 1.93902 0.00000 0.00000 0.00001 0.00001 1.93903 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88114 -0.00000 0.00000 -0.00001 -0.00001 1.88113 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88855 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88840 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98741 0.00000 0.00000 0.00001 0.00001 1.98743 A40 2.14094 -0.00001 0.00000 -0.00003 -0.00003 2.14092 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A47 2.20326 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08070 0.00001 0.00000 0.00002 0.00002 2.08072 A65 2.09177 -0.00001 0.00000 -0.00004 -0.00004 2.09173 A66 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 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-0.00002 -0.01024 D11 -3.13402 -0.00001 0.00000 -0.00002 -0.00002 -3.13404 D12 -3.04871 0.00005 0.00000 0.00015 0.00015 -3.04856 D13 0.11067 0.00005 0.00000 0.00015 0.00015 0.11082 D14 -1.41167 0.00010 0.00000 0.00031 0.00031 -1.41136 D15 2.73493 0.00010 0.00000 0.00032 0.00032 2.73525 D16 0.69568 0.00010 0.00000 0.00032 0.00032 0.69600 D17 1.61595 0.00004 0.00000 0.00012 0.00012 1.61607 D18 -0.52063 0.00004 0.00000 0.00013 0.00013 -0.52051 D19 -2.55988 0.00004 0.00000 0.00013 0.00013 -2.55975 D20 -0.00408 -0.00000 0.00000 -0.00001 -0.00001 -0.00409 D21 3.12804 -0.00000 0.00000 -0.00002 -0.00002 3.12803 D22 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D23 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D24 0.00705 0.00000 0.00000 0.00001 0.00001 0.00706 D25 3.12988 0.00000 0.00000 0.00001 0.00001 3.12989 D26 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D27 3.14050 0.00000 0.00000 0.00001 0.00001 3.14052 D28 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D29 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D30 1.14217 0.00011 0.00000 0.00036 0.00036 1.14252 D31 -3.02737 0.00011 0.00000 0.00036 0.00036 -3.02701 D32 -0.90559 0.00011 0.00000 0.00034 0.00034 -0.90525 D33 -3.03416 0.00010 0.00000 0.00033 0.00033 -3.03383 D34 -0.92051 0.00010 0.00000 0.00033 0.00033 -0.92018 D35 1.20127 0.00010 0.00000 0.00031 0.00031 1.20158 D36 -0.94969 0.00010 0.00000 0.00031 0.00031 -0.94937 D37 1.16396 0.00010 0.00000 0.00031 0.00031 1.16428 D38 -2.99744 0.00009 0.00000 0.00030 0.00030 -2.99714 D39 -1.00622 0.00001 0.00000 0.00002 0.00002 -1.00620 D40 1.13275 0.00001 0.00000 0.00003 0.00003 1.13278 D41 -3.09144 0.00001 0.00000 0.00002 0.00002 -3.09142 D42 -3.11270 0.00001 0.00000 0.00003 0.00003 -3.11267 D43 -0.97372 0.00001 0.00000 0.00003 0.00003 -0.97369 D44 1.08527 0.00001 0.00000 0.00002 0.00002 1.08529 D45 1.05400 0.00000 0.00000 0.00001 0.00001 1.05401 D46 -3.09021 0.00001 0.00000 0.00002 0.00002 -3.09019 D47 -1.03122 0.00000 0.00000 0.00001 0.00001 -1.03121 D48 -0.00426 0.00003 0.00000 0.00011 0.00011 -0.00415 D49 -3.11361 0.00003 0.00000 0.00010 0.00010 -3.11351 D50 2.07425 0.00004 0.00000 0.00012 0.00012 2.07438 D51 -1.03509 0.00004 0.00000 0.00011 0.00011 -1.03498 D52 -2.10183 0.00003 0.00000 0.00011 0.00011 -2.10171 D53 1.07201 0.00003 0.00000 0.00010 0.00010 1.07212 D54 1.01911 0.00001 0.00000 0.00002 0.00002 1.01913 D55 3.11551 0.00001 0.00000 0.00002 0.00002 3.11554 D56 -1.07389 0.00001 0.00000 0.00002 0.00002 -1.07387 D57 -1.12148 0.00000 0.00000 0.00000 0.00000 -1.12147 D58 0.97493 0.00000 0.00000 0.00000 0.00000 0.97493 D59 3.06871 0.00000 0.00000 0.00000 0.00000 3.06871 D60 3.09055 0.00000 0.00000 0.00001 0.00001 3.09056 D61 -1.09623 0.00000 0.00000 0.00001 0.00001 -1.09622 D62 0.99754 0.00000 0.00000 0.00001 0.00001 0.99756 D63 2.27174 0.00002 0.00000 0.00008 0.00008 2.27182 D64 -0.87364 0.00002 0.00000 0.00006 0.00006 -0.87358 D65 -1.86336 0.00003 0.00000 0.00009 0.00009 -1.86327 D66 1.27444 0.00002 0.00000 0.00007 0.00007 1.27451 D67 0.21731 0.00003 0.00000 0.00009 0.00009 0.21740 D68 -2.92807 0.00002 0.00000 0.00007 0.00007 -2.92801 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14114 D71 3.11550 0.00000 0.00000 0.00001 0.00001 3.11551 D72 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 D73 3.00831 0.00000 0.00000 0.00001 0.00001 3.00832 D74 -0.13404 0.00000 0.00000 0.00001 0.00001 -0.13402 D75 -0.14257 0.00000 0.00000 0.00001 0.00001 -0.14256 D76 2.99827 0.00000 0.00000 0.00002 0.00002 2.99828 D77 3.13660 0.00000 0.00000 0.00001 0.00001 3.13661 D78 -0.01585 0.00000 0.00000 0.00000 0.00000 -0.01585 D79 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D80 3.12648 0.00000 0.00000 0.00000 0.00000 3.12648 D81 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D82 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 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-0.00000 0.00000 -0.00001 -0.00001 -0.00550 D104 3.13355 -0.00000 0.00000 -0.00001 -0.00001 3.13354 D105 -0.00052 0.00001 0.00000 0.00004 0.00004 -0.00048 D106 3.11644 0.00000 0.00000 0.00001 0.00001 3.11645 D107 -3.11096 0.00001 0.00000 0.00003 0.00003 -3.11093 D108 0.00599 0.00000 0.00000 0.00001 0.00001 0.00600 D109 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D110 0.00127 0.00000 0.00000 0.00000 0.00000 0.00128 D111 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D112 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D113 -3.13768 0.00000 0.00000 0.00001 0.00001 -3.13767 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D117 -0.00242 -0.00000 0.00000 -0.00001 -0.00001 -0.00243 D118 3.13397 -0.00000 0.00000 -0.00001 -0.00001 3.13396 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D121 3.11525 -0.00001 0.00000 -0.00002 -0.00002 3.11523 D122 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D123 -0.02126 -0.00001 0.00000 -0.00002 -0.00002 -0.02127 D124 -3.13854 0.00000 0.00000 0.00001 0.00001 -3.13853 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031873 0.000006 NO RMS Displacement 0.003163 0.000004 NO Predicted change in Energy=-8.267064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898350 8.113890 6.742516 2 9 0 -1.879284 10.884910 2.942289 3 9 0 2.409629 9.403096 -0.036436 4 8 0 1.160694 8.356135 4.469990 5 7 0 1.095603 11.268288 4.971742 6 7 0 2.334984 11.023473 5.471969 7 7 0 2.347329 12.883471 4.159554 8 7 0 -0.469659 7.313088 6.522866 9 7 0 3.574955 3.999231 12.054847 10 6 0 3.037173 12.022809 4.954214 11 6 0 1.128386 12.368939 4.192373 12 6 0 -0.004085 10.354385 5.190765 13 6 0 0.021839 9.148521 4.216346 14 6 0 -1.281248 8.306227 4.406843 15 6 0 -1.282457 7.080660 3.493917 16 6 0 -1.426051 7.885287 5.839460 17 6 0 -2.153450 7.391298 8.104303 18 6 0 -0.858702 7.028582 7.814921 19 6 0 2.829058 4.509258 11.343675 20 6 0 0.084538 6.385034 8.730298 21 6 0 -0.217972 6.223851 10.092277 22 6 0 0.674938 5.609539 10.951836 23 6 0 1.905831 5.140268 10.463670 24 6 0 2.221266 5.298537 9.105210 25 6 0 1.318312 5.913708 8.254539 26 6 0 0.136383 9.638615 2.782374 27 6 0 1.233687 9.283793 1.995803 28 6 0 1.338554 9.763260 0.699060 29 6 0 0.386926 10.597595 0.132575 30 6 0 -0.708997 10.962889 0.907078 31 6 0 -0.811507 10.482896 2.202586 32 1 0 4.091052 12.135646 5.169300 33 1 0 0.248152 12.753742 3.694772 34 1 0 0.999221 7.909054 5.320685 35 1 0 -2.132152 8.944505 4.150408 36 1 0 -2.704728 7.261196 9.024393 37 1 0 -1.158845 6.591688 10.489110 38 1 0 0.431506 5.492451 12.002312 39 1 0 3.171096 4.936244 8.726570 40 1 0 1.560045 6.030450 7.203762 41 1 0 1.999912 8.636851 2.403552 42 1 0 0.504315 10.952381 -0.884678 43 1 0 -1.481343 11.618132 0.520996 44 1 0 -0.932744 10.918758 5.083588 45 1 0 0.062161 9.991177 6.218948 46 1 0 -0.410728 6.454436 3.698089 47 1 0 -2.182972 6.482938 3.651069 48 1 0 -1.251631 7.381827 2.443625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812356 0.000000 3 F 8.705796 5.428016 0.000000 4 O 4.658207 4.239109 4.792061 0.000000 5 N 5.388648 3.621548 5.503404 2.955779 0.000000 6 N 6.121091 4.917168 5.742275 3.081820 1.358759 7 N 7.545710 4.831174 5.451901 4.690549 2.198928 8 N 2.566724 5.250284 7.462097 2.821400 4.527652 9 N 9.330325 12.657014 13.295069 9.074212 10.447811 10 C 7.328581 5.432698 5.671269 4.147306 2.083099 11 C 6.389310 3.579264 5.321714 4.022526 1.349046 12 C 3.975490 2.975478 5.835632 2.422650 1.446549 13 C 3.997437 2.872722 4.883903 1.410391 2.493392 14 C 2.847347 3.025255 5.879492 2.443268 3.839575 15 C 3.772542 3.890091 5.611471 2.923789 5.037396 16 C 1.742249 4.194849 7.179300 2.964523 4.307710 17 C 1.712156 6.239141 9.546762 5.012254 5.949818 18 C 2.547178 6.297253 8.829729 4.126611 5.466085 19 C 8.183351 11.549922 12.394858 8.051673 9.449385 20 C 3.979679 7.589896 9.558785 4.815970 6.244610 21 C 4.688024 8.695272 10.936303 6.169073 7.306962 22 C 6.062882 9.925041 11.753398 7.056492 8.243781 23 C 6.765321 10.193094 11.343621 6.842603 8.268637 24 C 6.302301 9.273816 10.022603 5.653227 7.347829 25 C 4.990717 7.947167 9.061295 4.507006 6.284733 26 C 5.217003 2.375234 3.628885 2.354149 2.892969 27 C 6.401069 3.626293 2.350972 2.643385 3.579595 28 C 7.562746 4.079786 1.348286 4.028840 4.536512 29 C 7.788013 3.621154 2.355148 4.943282 4.936557 30 C 6.852912 2.348987 3.612341 4.794295 4.457729 31 C 5.529744 1.359751 4.068773 3.681550 3.452845 32 H 8.215916 6.493753 6.115040 4.833295 3.124748 33 H 6.381022 2.929974 5.460836 4.557702 2.134339 34 H 4.153868 4.774754 5.737609 0.974493 3.378683 35 H 2.827721 2.299709 6.194170 3.360230 4.061152 36 H 2.443673 7.127738 10.622759 6.073134 6.850057 37 H 4.402265 8.712364 11.464081 6.687551 7.575914 38 H 6.754653 10.793627 12.811619 8.091246 9.123060 39 H 7.132467 9.713438 9.865236 5.818577 7.648606 40 H 4.942748 7.318122 8.032248 3.611343 5.712492 41 H 6.564531 4.515769 2.590085 2.247945 3.786533 42 H 8.820955 4.509077 2.598081 5.986970 5.894665 43 H 7.279762 2.560983 4.511849 5.763293 5.154821 44 H 3.805645 2.341419 6.299471 3.365416 2.061279 45 H 3.544426 3.912091 6.707181 2.634196 2.062653 46 H 4.267387 4.728318 5.531337 2.584891 5.202346 47 H 3.567746 4.468999 6.573964 3.919132 5.949185 48 H 4.661337 3.593633 4.862207 3.297687 5.196678 6 7 8 9 10 6 N 0.000000 7 N 2.276439 0.000000 8 N 4.768372 6.674566 0.000000 9 N 9.706276 11.948742 7.612054 0.000000 10 C 1.326579 1.359450 6.077830 10.727815 0.000000 11 C 2.214390 1.323496 5.791941 11.741219 2.084148 12 C 2.449082 3.604001 3.352721 10.015644 3.476902 13 C 3.231513 4.400111 2.988382 10.029054 4.230629 14 C 4.647048 5.846271 2.474381 10.031196 5.723754 15 C 5.704766 6.876848 3.144710 10.314028 6.724322 16 C 4.912092 6.484005 1.307342 8.873699 6.150050 17 C 6.345701 8.122932 2.311322 7.741288 7.636526 18 C 5.625675 7.610524 1.379023 6.841875 6.950093 19 C 8.783851 11.044053 6.479444 1.149894 9.865190 20 C 6.098880 8.260847 2.457880 5.378447 7.400092 21 C 7.134508 9.280545 3.740384 4.815279 8.403784 22 C 7.880063 10.091684 4.881389 3.495686 9.092946 23 C 7.727442 9.994698 5.088618 2.572895 8.888387 24 C 6.781465 9.055750 4.238866 3.495859 7.944325 25 C 5.906439 8.148949 2.855485 4.816638 7.153163 26 C 3.739733 4.161009 4.445970 11.384428 4.337724 27 C 4.040182 4.345077 5.222966 11.601401 4.416669 28 C 5.036037 4.767427 6.571887 12.929788 5.108542 29 C 5.699599 5.028416 7.235852 13.994374 5.683594 30 C 5.487051 4.858844 6.701896 13.824527 5.615739 31 C 4.569628 4.423882 5.369298 12.583561 4.975452 32 H 2.100550 2.149278 6.774163 10.671381 1.081506 33 H 3.241470 2.153926 6.173661 12.553882 3.146282 34 H 3.392161 5.283033 1.989478 8.201833 4.605489 35 H 5.101366 5.965005 3.324750 10.931924 6.069924 36 H 7.223098 8.988877 3.354976 7.697954 8.497573 37 H 7.551110 9.588695 4.089802 5.619719 8.816956 38 H 8.767030 10.945611 5.843898 3.480479 9.955439 39 H 6.953120 9.202969 4.874505 3.481167 8.029198 40 H 5.341341 7.539955 2.495692 5.631939 6.568923 41 H 3.901720 4.608473 4.981955 10.822928 4.364229 42 H 6.615389 5.707021 8.310523 15.006880 6.453979 43 H 6.279340 5.431291 7.455156 14.718815 6.343041 44 H 3.292393 3.933550 3.909837 10.807297 4.122609 45 H 2.605636 4.222376 2.747246 9.071982 3.818085 46 H 5.617980 7.010872 2.952986 9.578576 6.668782 47 H 6.659134 7.858053 3.445549 10.485514 7.722582 48 H 5.941066 6.794484 4.154084 11.274461 6.799677 11 12 13 14 15 11 C 0.000000 12 C 2.517481 0.000000 13 C 3.405307 1.550571 0.000000 14 C 4.728421 2.537839 1.563261 0.000000 15 C 5.853709 3.902666 2.549342 1.528218 0.000000 16 C 5.416750 2.922197 2.515283 1.500184 2.483871 17 C 7.130958 4.678499 4.789147 3.907563 4.702211 18 C 6.752096 4.321751 4.268401 3.664140 4.342046 19 C 10.761413 8.947095 8.955561 8.912420 9.226883 20 C 7.582183 5.319012 5.293067 4.924289 5.456396 21 C 8.624596 6.413414 6.567935 6.147439 6.738368 22 C 9.570029 7.494303 7.636607 7.344095 7.849596 23 C 9.601421 7.657566 7.657975 7.540950 7.906184 24 C 8.678764 6.770277 6.600064 6.586992 6.851178 25 C 7.629369 5.554733 5.334029 5.223661 5.548811 26 C 3.229061 2.516427 1.519733 2.534529 3.010405 27 C 3.788685 3.589712 2.533315 3.618514 3.664577 28 C 4.363137 4.725200 3.805645 4.768014 4.677314 29 C 4.491034 5.079107 4.348596 5.128600 5.143373 30 C 4.018223 4.383738 3.844126 4.430991 4.700245 31 C 3.358511 3.098009 2.555435 3.133255 3.669406 32 H 3.128291 4.465814 5.137074 6.641340 7.565341 33 H 1.081893 2.838756 3.649777 4.756731 5.879368 34 H 4.602211 2.646345 1.926427 2.488653 3.037989 35 H 4.728596 2.756587 2.164635 1.094164 2.151019 36 H 8.008135 5.617650 5.840675 4.943699 5.713284 37 H 8.846296 6.600289 6.875971 6.320491 7.013351 38 H 10.429136 8.380054 8.611385 8.279011 8.823427 39 H 8.942962 7.206937 6.928436 7.059760 7.198147 40 H 7.030736 5.019469 4.584005 4.590737 4.790168 41 H 4.229411 3.838552 2.731447 3.858561 3.792700 42 H 5.307782 6.125935 5.432047 6.179851 6.111864 43 H 4.566553 5.058269 4.691923 5.109653 5.428302 44 H 2.673115 1.091976 2.190223 2.721168 4.168975 45 H 3.301151 1.092460 2.173041 2.815587 4.207719 46 H 6.131439 4.195598 2.777373 2.165472 1.092591 47 H 6.775184 4.701735 3.505148 2.169950 1.092197 48 H 5.796023 4.235475 2.808108 2.170165 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429537 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733040 6.604928 5.691982 0.000000 20 C 3.590207 2.532396 1.463478 4.228553 0.000000 21 C 4.722952 3.010157 2.498894 3.713518 1.404450 22 C 5.977422 4.391229 3.769081 2.450385 2.425943 23 C 6.326127 5.206871 4.268985 1.423001 2.805553 24 C 5.537086 4.951727 3.760864 2.450122 2.426240 25 C 4.153464 3.776106 2.485075 3.714511 1.403813 26 C 3.855015 6.214234 5.755780 10.337151 6.779844 27 C 4.878906 7.236574 6.582265 10.617161 7.421372 28 C 6.131357 8.523961 7.933592 11.963861 8.802598 29 C 6.573586 8.960039 8.562003 12.989250 9.579037 30 C 5.857832 8.163502 7.951069 12.770660 9.098859 31 C 4.511329 6.796253 6.590358 11.510759 7.759277 32 H 6.996649 8.373582 7.588246 9.893297 7.861449 33 H 5.577140 7.346255 7.139903 11.538558 8.120574 34 H 2.480250 4.237444 3.232387 7.154252 3.845093 35 H 2.115045 4.248081 4.326788 9.799393 5.695612 36 H 3.488309 1.080463 2.219177 6.601138 2.938394 37 H 4.833636 2.704795 2.726215 4.579320 2.163823 38 H 6.867090 5.047979 4.643121 2.673710 3.409277 39 H 6.177866 5.896210 4.631226 2.673676 3.409669 40 H 3.770744 4.056221 2.687028 4.589477 2.152478 41 H 4.909943 7.162428 6.327805 9.881817 6.983341 42 H 7.638548 10.027303 9.640387 14.016094 10.652917 43 H 6.497942 8.707721 8.640197 13.647198 9.860524 44 H 3.164908 4.801856 4.753855 9.717075 5.906607 45 H 2.606446 3.901649 3.488852 7.998124 4.394502 46 H 2.768337 4.830064 4.180746 8.528477 5.056999 47 H 2.707132 4.545028 4.403304 9.391061 5.563250 48 H 3.437381 5.732072 5.397222 10.203655 6.503937 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404856 0.000000 24 C 2.789335 2.428556 1.403553 0.000000 25 C 2.415293 2.789599 2.413223 1.384702 0.000000 26 C 8.075944 9.124890 9.075703 7.947406 6.724320 27 C 8.776301 9.696540 9.451209 8.209826 7.108897 28 C 10.157889 11.082112 10.818570 9.559094 8.479665 29 C 10.894549 11.917217 11.782233 10.580784 9.421920 30 C 10.347341 11.466072 11.492114 10.386563 9.142724 31 C 8.985486 10.124649 10.206522 9.149945 7.876531 32 H 8.817749 9.364701 9.041065 8.107622 7.477920 33 H 9.153405 10.192486 10.321379 9.420514 8.289920 34 H 5.204763 6.091206 5.910872 4.757186 3.562404 35 H 6.809688 8.078439 8.404451 7.536271 6.159166 36 H 2.898347 4.226719 5.275141 5.303205 4.311990 37 H 1.085368 2.131079 3.391093 3.874606 3.404302 38 H 2.145927 1.084651 2.159881 3.410871 3.874233 39 H 3.874128 3.411149 2.158712 1.084805 2.147337 40 H 3.397392 3.874099 3.396909 2.142058 1.084526 41 H 8.358114 9.164788 8.786378 7.490364 6.489540 42 H 11.973898 12.987616 12.826921 11.606538 10.467861 43 H 11.059104 12.229275 12.340682 11.284295 10.009306 44 H 6.902175 8.075196 8.390098 7.596585 6.338195 45 H 5.410536 6.478772 6.704334 5.917187 4.727293 46 H 6.401247 7.383047 7.270940 6.123761 4.903387 47 H 6.739251 7.888706 8.058076 7.109695 5.811622 48 H 7.804565 8.901816 8.905912 7.796013 6.521250 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386516 0.000000 29 C 2.829107 2.432015 1.386584 0.000000 30 C 2.446447 2.789034 2.382194 1.390807 0.000000 31 C 1.395514 2.379796 2.720520 2.394649 1.385368 32 H 5.250903 5.135045 5.760860 6.438537 6.525517 33 H 3.247918 3.987269 4.371069 4.166230 3.448844 34 H 3.190438 3.605513 4.991257 5.875342 5.632393 35 H 2.738532 4.010774 4.962656 5.022095 4.076572 36 H 7.258570 8.306810 9.587472 9.987708 9.142006 37 H 8.387799 9.225395 10.589662 11.211356 10.541589 38 H 10.113606 10.730703 12.117180 12.921112 12.422989 39 H 8.164267 8.243662 9.544591 10.661109 10.607546 40 H 5.881696 6.149275 7.502938 8.499218 8.314189 41 H 2.149367 1.082541 2.147437 3.406402 3.871444 42 H 3.912624 3.407835 2.148998 1.083724 2.163938 43 H 3.413115 3.872413 3.379952 2.163977 1.083937 44 H 2.842074 4.111076 5.071297 5.133927 4.182732 45 H 3.455409 4.439349 5.670122 6.125124 5.454803 46 H 3.358105 3.688786 4.796090 5.524030 5.310825 47 H 4.011526 4.717865 5.645884 5.992877 5.456377 48 H 2.671035 3.161459 3.927312 4.285671 3.934391 31 32 33 34 35 31 C 0.000000 32 H 5.963897 0.000000 33 H 2.916545 4.162230 0.000000 34 H 4.430117 5.238932 5.165142 0.000000 35 H 2.811540 7.067516 4.514835 3.499601 0.000000 36 H 7.778218 9.208943 8.203196 5.277917 5.188169 37 H 9.161256 9.305765 9.279740 5.753722 6.830974 38 H 11.067260 10.208544 11.035180 7.127861 8.952174 39 H 9.443985 8.082813 9.745556 5.015446 8.070431 40 H 7.103541 6.915088 7.696540 2.718392 5.607763 41 H 3.369325 4.925829 4.656683 3.168712 4.496678 42 H 3.388659 7.135507 4.927665 6.929164 6.027820 43 H 2.136630 7.275035 3.788616 6.553432 4.554609 44 H 2.916306 5.169786 2.586598 3.584274 2.491400 45 H 4.139595 4.683211 3.746708 2.453608 3.192082 46 H 4.315744 7.396394 6.333671 2.595514 3.060774 47 H 4.469752 8.580297 6.725716 3.866236 2.512217 48 H 3.141406 7.653258 5.715958 3.690770 2.475962 36 37 38 39 40 36 H 0.000000 37 H 2.232351 0.000000 38 H 4.672518 2.455060 0.000000 39 H 6.326090 4.959379 4.306414 0.000000 40 H 4.797679 4.301264 4.958742 2.472189 0.000000 41 H 8.237815 8.918334 10.221709 7.419348 5.479856 42 H 11.050452 12.294096 13.996094 11.648250 9.526953 43 H 9.632617 11.168368 13.153082 11.559596 9.226678 44 H 5.661063 6.927794 8.898019 8.118085 5.882575 45 H 4.793641 5.593001 7.336365 6.442515 4.347514 46 H 5.855153 6.833483 8.402077 6.357672 4.043941 47 H 5.454404 6.915162 8.806805 7.537839 5.180400 48 H 6.740367 8.084724 9.887931 8.063299 5.691278 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954916 2.522297 0.000000 44 H 4.581502 6.138931 4.648368 0.000000 45 H 4.488465 7.181986 6.123401 1.771803 0.000000 46 H 3.499993 6.486183 6.156614 4.703433 4.368855 47 H 4.867459 6.911616 6.054738 4.826145 4.893093 48 H 3.485573 5.187466 4.657848 4.425039 4.773659 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401473 0.0702882 0.0646860 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5095460621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000514 0.000203 -0.000281 Rot= 1.000000 0.000002 0.000017 0.000016 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1151. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903783 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009516 -0.000001160 -0.000064999 2 9 0.000005716 0.000013752 0.000006227 3 9 -0.000000959 -0.000001458 -0.000003005 4 8 -0.000051252 -0.000056148 0.000066257 5 7 -0.000121722 0.000175434 0.000109377 6 7 0.000031686 -0.000063607 -0.000115224 7 7 0.000006691 -0.000008642 -0.000012420 8 7 0.000000703 0.000031082 0.000027076 9 7 0.030577372 -0.020906353 0.029129982 10 6 0.000004444 -0.000010066 -0.000019700 11 6 -0.000007394 0.000008804 0.000006140 12 6 0.000012055 -0.000056043 -0.000066686 13 6 0.000020175 -0.000022060 0.000002237 14 6 -0.000036316 0.000015863 -0.000084526 15 6 -0.000017098 0.000005412 0.000000174 16 6 -0.000048719 0.000042341 -0.000011375 17 6 0.000051398 -0.000023743 0.000001016 18 6 -0.000076047 0.000024486 -0.000009689 19 6 -0.029741158 0.020340073 -0.028340917 20 6 0.000133490 -0.000082133 0.000115435 21 6 -0.000088866 0.000095818 -0.000228803 22 6 0.000598121 -0.000235353 -0.000198903 23 6 -0.001013046 0.000697297 -0.000984351 24 6 -0.000122402 -0.000091090 0.000661688 25 6 -0.000219114 0.000119055 -0.000070363 26 6 0.000112924 0.000009383 0.000015474 27 6 -0.000025142 -0.000036961 -0.000016545 28 6 -0.000005321 0.000000031 0.000000107 29 6 -0.000001411 -0.000001076 -0.000000974 30 6 -0.000005063 -0.000001432 0.000000210 31 6 0.000014575 0.000018731 0.000005525 32 1 -0.000000281 0.000001968 0.000000299 33 1 -0.000007438 0.000009607 0.000019713 34 1 -0.000005817 0.000003004 0.000015878 35 1 0.000009633 0.000017009 0.000002628 36 1 0.000007731 0.000000874 -0.000000445 37 1 -0.000019319 0.000014105 -0.000017705 38 1 0.000001516 -0.000004711 0.000023950 39 1 0.000023360 -0.000009190 -0.000005424 40 1 -0.000018165 0.000011064 -0.000014977 41 1 0.000001512 0.000004561 0.000002085 42 1 -0.000003414 -0.000000983 -0.000000671 43 1 -0.000001433 0.000001486 0.000001061 44 1 -0.000065341 -0.000101042 0.000041953 45 1 0.000101578 0.000054881 0.000012632 46 1 -0.000004196 -0.000004132 0.000005351 47 1 -0.000004885 0.000003800 -0.000001823 48 1 0.000006153 -0.000002538 -0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.030577372 RMS 0.005480910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122232 RMS 0.002924053 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 -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314934 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56956 0.00000 0.00000 0.00000 0.00000 2.56956 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66525 -0.00000 0.00000 -0.00000 -0.00000 2.66525 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73358 0.00000 0.00000 0.00000 0.00000 2.73358 R10 2.50687 0.00000 0.00000 0.00000 0.00000 2.50687 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50105 0.00000 0.00000 0.00000 0.00000 2.50105 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 -0.00000 0.00000 -0.00000 -0.00000 2.04448 R18 2.93016 0.00000 0.00000 0.00000 0.00000 2.93016 R19 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83494 0.00000 0.00000 0.00000 0.00000 2.83494 R25 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61797 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85558 -0.00001 0.00000 -0.00001 -0.00001 1.85556 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12216 0.00001 0.00000 0.00001 0.00001 2.12217 A5 2.24133 -0.00001 0.00000 -0.00001 -0.00001 2.24131 A6 1.77563 0.00000 0.00000 0.00000 0.00000 1.77563 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02246 0.00000 0.00000 0.00000 0.00000 2.02246 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13664 -0.00001 0.00000 -0.00001 -0.00001 2.13663 A14 2.21386 0.00000 0.00000 0.00000 0.00000 2.21387 A15 1.96435 0.00001 0.00000 0.00001 0.00001 1.96435 A16 1.88087 -0.00001 0.00000 -0.00001 -0.00001 1.88086 A17 1.88226 0.00001 0.00000 0.00001 0.00001 1.88227 A18 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A19 1.90909 -0.00001 0.00000 -0.00001 -0.00001 1.90908 A20 1.89207 -0.00000 0.00000 -0.00000 -0.00000 1.89207 A21 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A22 1.92672 -0.00001 0.00000 -0.00001 -0.00001 1.92672 A23 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A24 1.90552 -0.00001 0.00000 -0.00001 -0.00001 1.90551 A25 1.92136 0.00001 0.00000 0.00001 0.00001 1.92137 A26 1.93004 0.00001 0.00000 0.00001 0.00001 1.93005 A27 1.93903 0.00000 0.00000 0.00001 0.00001 1.93903 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88113 0.00000 0.00000 0.00000 0.00000 1.88113 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08855 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09173 0.00003 0.00000 0.00004 0.00004 2.09177 A66 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13917 0.00000 0.00000 0.00000 0.00000 2.13917 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08266 0.00000 0.00000 0.00000 0.00000 2.08266 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05373 A83 2.15061 0.00000 0.00000 0.00000 0.00000 2.15062 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.13802 -0.00001 0.00000 -0.00001 -0.00001 3.13801 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12089 -0.00000 0.00000 -0.00000 -0.00000 -3.12089 D5 1.24476 -0.00001 0.00000 -0.00001 -0.00001 1.24475 D6 -0.85606 0.00000 0.00000 0.00000 0.00000 -0.85606 D7 -2.95575 -0.00000 0.00000 -0.00000 -0.00000 -2.95575 D8 0.00831 0.00001 0.00000 0.00001 0.00001 0.00831 D9 3.05494 -0.00004 0.00000 -0.00005 -0.00005 3.05489 D10 -0.01024 -0.00001 0.00000 -0.00001 -0.00001 -0.01024 D11 -3.13404 -0.00001 0.00000 -0.00001 -0.00001 -3.13404 D12 -3.04856 0.00005 0.00000 0.00005 0.00005 -3.04852 D13 0.11082 0.00005 0.00000 0.00005 0.00005 0.11087 D14 -1.41136 0.00010 0.00000 0.00010 0.00010 -1.41126 D15 2.73525 0.00010 0.00000 0.00010 0.00010 2.73535 D16 0.69600 0.00010 0.00000 0.00010 0.00010 0.69611 D17 1.61607 0.00004 0.00000 0.00004 0.00004 1.61611 D18 -0.52051 0.00004 0.00000 0.00004 0.00004 -0.52047 D19 -2.55975 0.00004 0.00000 0.00004 0.00004 -2.55971 D20 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D21 3.12803 -0.00000 0.00000 -0.00001 -0.00001 3.12802 D22 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D23 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13363 D24 0.00706 0.00000 0.00000 0.00000 0.00000 0.00707 D25 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D26 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00458 D27 3.14052 0.00001 0.00000 0.00001 0.00001 3.14052 D28 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D29 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D30 1.14252 0.00012 0.00000 0.00012 0.00012 1.14264 D31 -3.02701 0.00011 0.00000 0.00011 0.00011 -3.02690 D32 -0.90525 0.00011 0.00000 0.00012 0.00012 -0.90513 D33 -3.03383 0.00011 0.00000 0.00011 0.00011 -3.03372 D34 -0.92018 0.00010 0.00000 0.00010 0.00010 -0.92008 D35 1.20158 0.00010 0.00000 0.00011 0.00011 1.20169 D36 -0.94937 0.00010 0.00000 0.00011 0.00011 -0.94927 D37 1.16428 0.00009 0.00000 0.00010 0.00010 1.16437 D38 -2.99714 0.00010 0.00000 0.00010 0.00010 -2.99704 D39 -1.00620 0.00000 0.00000 0.00000 0.00000 -1.00620 D40 1.13278 0.00001 0.00000 0.00001 0.00001 1.13278 D41 -3.09142 0.00000 0.00000 0.00000 0.00000 -3.09142 D42 -3.11267 0.00001 0.00000 0.00001 0.00001 -3.11267 D43 -0.97369 0.00001 0.00000 0.00001 0.00001 -0.97368 D44 1.08529 0.00001 0.00000 0.00001 0.00001 1.08530 D45 1.05401 0.00000 0.00000 0.00000 0.00000 1.05401 D46 -3.09019 0.00000 0.00000 0.00000 0.00000 -3.09019 D47 -1.03121 0.00000 0.00000 0.00000 0.00000 -1.03121 D48 -0.00415 0.00003 0.00000 0.00003 0.00003 -0.00412 D49 -3.11351 0.00003 0.00000 0.00003 0.00003 -3.11348 D50 2.07438 0.00004 0.00000 0.00004 0.00004 2.07442 D51 -1.03498 0.00004 0.00000 0.00004 0.00004 -1.03494 D52 -2.10171 0.00004 0.00000 0.00004 0.00004 -2.10167 D53 1.07212 0.00003 0.00000 0.00004 0.00004 1.07215 D54 1.01913 0.00000 0.00000 0.00000 0.00000 1.01913 D55 3.11554 -0.00000 0.00000 -0.00000 -0.00000 3.11554 D56 -1.07387 0.00000 0.00000 0.00000 0.00000 -1.07387 D57 -1.12147 0.00001 0.00000 0.00001 0.00001 -1.12146 D58 0.97493 0.00001 0.00000 0.00001 0.00001 0.97494 D59 3.06871 0.00001 0.00000 0.00001 0.00001 3.06872 D60 3.09056 0.00000 0.00000 0.00000 0.00000 3.09056 D61 -1.09622 0.00000 0.00000 0.00000 0.00000 -1.09622 D62 0.99756 0.00000 0.00000 0.00000 0.00000 0.99756 D63 2.27182 0.00002 0.00000 0.00003 0.00003 2.27185 D64 -0.87358 0.00002 0.00000 0.00002 0.00002 -0.87356 D65 -1.86327 0.00003 0.00000 0.00003 0.00003 -1.86324 D66 1.27451 0.00002 0.00000 0.00002 0.00002 1.27453 D67 0.21740 0.00003 0.00000 0.00003 0.00003 0.21743 D68 -2.92801 0.00002 0.00000 0.00003 0.00003 -2.92798 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D71 3.11551 0.00000 0.00000 0.00000 0.00000 3.11551 D72 -0.01725 0.00000 0.00000 0.00000 0.00000 -0.01725 D73 3.00832 -0.00000 0.00000 -0.00000 -0.00000 3.00832 D74 -0.13402 -0.00000 0.00000 -0.00000 -0.00000 -0.13403 D75 -0.14256 0.00000 0.00000 0.00000 0.00000 -0.14256 D76 2.99828 0.00000 0.00000 0.00000 0.00000 2.99828 D77 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D78 -0.01585 0.00000 0.00000 0.00000 0.00000 -0.01585 D79 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D80 3.12648 0.00000 0.00000 0.00000 0.00000 3.12649 D81 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D82 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D83 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11655 -0.00001 0.00000 -0.00001 -0.00001 -3.11656 D102 0.02248 -0.00001 0.00000 -0.00001 -0.00001 0.02248 D103 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D104 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13353 D105 -0.00048 0.00001 0.00000 0.00001 0.00001 -0.00046 D106 3.11645 0.00001 0.00000 0.00001 0.00001 3.11646 D107 -3.11093 0.00001 0.00000 0.00001 0.00001 -3.11092 D108 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D109 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D110 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D111 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D112 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D113 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D116 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D118 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D121 3.11523 -0.00001 0.00000 -0.00001 -0.00001 3.11522 D122 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D123 -0.02127 -0.00001 0.00000 -0.00001 -0.00001 -0.02128 D124 -3.13853 0.00000 0.00000 0.00000 0.00000 -3.13853 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031518 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.314701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898927 8.114386 6.741874 2 9 0 -1.879221 10.885427 2.941721 3 9 0 2.409791 9.403043 -0.036582 4 8 0 1.160310 8.356286 4.469731 5 7 0 1.095330 11.268536 4.971402 6 7 0 2.334731 11.023661 5.471549 7 7 0 2.347066 12.883711 4.159207 8 7 0 -0.470279 7.313439 6.522455 9 7 0 3.591633 3.987226 12.071484 10 6 0 3.036924 12.022997 4.953795 11 6 0 1.128108 12.369215 4.192070 12 6 0 -0.004370 10.354638 5.190393 13 6 0 0.021556 9.148780 4.215968 14 6 0 -1.281621 8.306605 4.406333 15 6 0 -1.282852 7.081033 3.493414 16 6 0 -1.426590 7.885698 5.838945 17 6 0 -2.154148 7.391739 8.103746 18 6 0 -0.859407 7.028945 7.814494 19 6 0 2.828603 4.509045 11.343957 20 6 0 0.083790 6.385320 8.729973 21 6 0 -0.218705 6.224118 10.091850 22 6 0 0.674293 5.609682 10.951450 23 6 0 1.904972 5.140427 10.463480 24 6 0 2.220383 5.298681 9.105293 25 6 0 1.317500 5.913940 8.254403 26 6 0 0.136298 9.638863 2.782007 27 6 0 1.233634 9.283901 1.995544 28 6 0 1.338689 9.763347 0.698809 29 6 0 0.387223 10.597799 0.132226 30 6 0 -0.708729 10.963239 0.906621 31 6 0 -0.811427 10.483263 2.202122 32 1 0 4.090818 12.135794 5.168831 33 1 0 0.247857 12.754058 3.694531 34 1 0 0.998693 7.909224 5.320417 35 1 0 -2.132443 8.944957 4.149809 36 1 0 -2.705505 7.261675 9.023790 37 1 0 -1.159578 6.591985 10.488681 38 1 0 0.430825 5.492583 12.001930 39 1 0 3.170236 4.936328 8.726730 40 1 0 1.559348 6.030649 7.203642 41 1 0 1.999738 8.636864 2.403372 42 1 0 0.504756 10.952566 -0.885018 43 1 0 -1.480952 11.618580 0.520462 44 1 0 -0.933016 10.919029 5.083196 45 1 0 0.061837 9.991414 6.218572 46 1 0 -0.411202 6.454728 3.697678 47 1 0 -2.183439 6.483397 3.650483 48 1 0 -1.251893 7.382186 2.443120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812446 0.000000 3 F 8.705780 5.428018 0.000000 4 O 4.658171 4.239117 4.792052 0.000000 5 N 5.388630 3.621371 5.503433 2.955858 0.000000 6 N 6.121176 4.916963 5.742085 3.081850 1.358758 7 N 7.545667 4.830829 5.451938 4.690671 2.198930 8 N 2.566709 5.250321 7.462052 2.821352 4.527658 9 N 9.357647 12.683375 13.316647 9.098718 10.471875 10 C 7.328629 5.432401 5.671095 4.147381 2.083100 11 C 6.389216 3.578969 5.321878 4.022652 1.349046 12 C 3.975461 2.975454 5.835665 2.422653 1.446550 13 C 3.997424 2.872734 4.883902 1.410391 2.493399 14 C 2.847346 3.025316 5.879473 2.443258 3.839561 15 C 3.772534 3.890172 5.611437 2.923783 5.037398 16 C 1.742227 4.194897 7.179275 2.964499 4.307703 17 C 1.712194 6.239226 9.546718 5.012189 5.949810 18 C 2.547222 6.297332 8.829689 4.126564 5.466105 19 C 8.184268 11.550732 12.395293 8.052295 9.450101 20 C 3.979800 7.590009 9.558736 4.815939 6.244667 21 C 4.688181 8.695370 10.936165 6.168959 7.306972 22 C 6.063165 9.925204 11.753229 7.056396 8.243838 23 C 6.765518 10.193233 11.343547 6.842609 8.268746 24 C 6.302482 9.274055 10.022752 5.653419 7.348059 25 C 4.990787 7.947282 9.061312 4.507050 6.284835 26 C 5.217008 2.375236 3.628888 2.354149 2.892926 27 C 6.401053 3.626293 2.350974 2.643378 3.579614 28 C 7.562745 4.079787 1.348288 4.028833 4.536504 29 C 7.788041 3.621154 2.355148 4.943278 4.936489 30 C 6.852964 2.348986 3.612342 4.794294 4.457609 31 C 5.529791 1.359752 4.068774 3.681553 3.452721 32 H 8.216004 6.493442 6.114745 4.833353 3.124749 33 H 6.380840 2.929670 5.461179 4.557840 2.134335 34 H 4.153802 4.774763 5.737607 0.974500 3.378775 35 H 2.827747 2.299787 6.194159 3.360224 4.061103 36 H 2.443699 7.127825 10.622714 6.073068 6.850046 37 H 4.402454 8.712527 11.464014 6.687481 7.575956 38 H 6.754945 10.793816 12.811470 8.091165 9.123131 39 H 7.132633 9.713657 9.865367 5.818759 7.648829 40 H 4.942813 7.318237 8.032256 3.611383 5.712588 41 H 6.564489 4.515769 2.590087 2.247933 3.786611 42 H 8.820987 4.509078 2.598081 5.986965 5.894596 43 H 7.279836 2.560982 4.511850 5.763294 5.154670 44 H 3.805529 2.341441 6.299580 3.365413 2.061271 45 H 3.544462 3.912125 6.707163 2.634148 2.062664 46 H 4.267361 4.728387 5.531298 2.584886 5.202379 47 H 3.567738 4.469090 6.573929 3.919124 5.949177 48 H 4.661344 3.593723 4.862172 3.297688 5.196670 6 7 8 9 10 6 N 0.000000 7 N 2.276440 0.000000 8 N 4.768462 6.674602 0.000000 9 N 9.728842 11.970820 7.639015 0.000000 10 C 1.326580 1.359450 6.077919 10.749084 0.000000 11 C 2.214389 1.323498 5.791925 11.764856 2.084147 12 C 2.449089 3.603999 3.352663 10.041145 3.476905 13 C 3.231477 4.400106 2.988354 10.054661 4.230598 14 C 4.647050 5.846224 2.474394 10.057842 5.723732 15 C 5.704756 6.876821 3.144738 10.339997 6.724298 16 C 4.912162 6.483991 1.307363 8.900853 6.150097 17 C 6.345814 8.122935 2.311282 7.768376 7.636620 18 C 5.625804 7.610577 1.379030 6.869190 6.950220 19 C 8.784607 11.044797 6.480288 1.176353 9.865954 20 C 6.099039 8.260957 2.457953 5.405693 7.400265 21 C 7.134623 9.280605 3.740387 4.841623 8.403912 22 C 7.880199 10.091790 4.881478 3.521039 9.093102 23 C 7.727646 9.994887 5.088760 2.600072 8.888628 24 C 6.781783 9.056076 4.239100 3.521155 7.944691 25 C 5.906631 8.149131 2.855590 4.842935 7.153391 26 C 3.739573 4.160914 4.445951 11.409414 4.337555 27 C 4.040024 4.345090 5.222927 11.624951 4.416532 28 C 5.035826 4.767374 6.571854 12.952879 5.108320 29 C 5.699343 5.028216 7.235839 14.018338 5.683277 30 C 5.486790 4.858540 6.701902 13.849622 5.615391 31 C 4.569408 4.423619 5.369306 12.609114 4.975167 32 H 2.100551 2.149277 6.774290 10.690881 1.081506 33 H 3.241467 2.153929 6.173590 12.578216 3.146282 34 H 3.392279 5.283184 1.989405 8.226926 4.605640 35 H 5.101338 5.964887 3.324769 10.958882 6.069850 36 H 7.223223 8.988879 3.354936 7.724274 8.497678 37 H 7.551263 9.588776 4.089814 5.644825 8.817113 38 H 8.767186 10.945732 5.843984 3.501663 9.955614 39 H 6.953409 9.203303 4.874714 3.502249 8.029551 40 H 5.341492 7.540129 2.495786 5.657000 6.569115 41 H 3.901632 4.608612 4.981896 10.845537 4.364208 42 H 6.615119 5.706805 8.310511 15.030492 6.453637 43 H 6.279062 5.430906 7.455174 14.744314 6.342649 44 H 3.292406 3.933531 3.909715 10.833213 4.122609 45 H 2.605691 4.222397 2.747188 9.097599 3.818132 46 H 5.617999 7.010911 2.953005 9.603744 6.668809 47 H 6.659140 7.858009 3.445593 10.511688 7.722563 48 H 5.941010 6.794427 4.154109 11.300039 6.799600 11 12 13 14 15 11 C 0.000000 12 C 2.517474 0.000000 13 C 3.405324 1.550571 0.000000 14 C 4.728371 2.537825 1.563255 0.000000 15 C 5.853692 3.902659 2.549341 1.528218 0.000000 16 C 5.416696 2.922156 2.515265 1.500185 2.483880 17 C 7.130895 4.678454 4.789122 3.907575 4.702217 18 C 6.752085 4.321716 4.268394 3.664184 4.342090 19 C 10.762130 8.947796 8.956276 8.913250 9.227687 20 C 7.582227 5.319012 5.293092 4.924383 5.456489 21 C 8.624588 6.413378 6.567904 6.147491 6.738403 22 C 9.570080 7.494329 7.636622 7.344218 7.849687 23 C 9.601535 7.657613 7.658039 7.541093 7.906326 24 C 8.679013 6.770427 6.600273 6.587250 6.851468 25 C 7.629481 5.554754 5.334099 5.223784 5.548959 26 C 3.229053 2.516435 1.519734 2.534530 3.010413 27 C 3.788803 3.589735 2.533313 3.618497 3.664553 28 C 4.363229 4.725226 3.805646 4.768003 4.677297 29 C 4.491009 5.079127 4.348600 5.128606 5.143383 30 C 4.018073 4.383745 3.844132 4.431014 4.700281 31 C 3.358348 3.098007 2.555442 3.133284 3.669448 32 H 3.128290 4.465820 5.137032 6.641324 7.565313 33 H 1.081893 2.838739 3.649814 4.756659 5.879348 34 H 4.602328 2.646335 1.926422 2.488632 3.037975 35 H 4.728479 2.756576 2.164632 1.094165 2.151016 36 H 8.008063 5.617605 5.840649 4.943707 5.713285 37 H 8.846310 6.600297 6.875988 6.320583 7.013424 38 H 10.429198 8.380096 8.611415 8.279147 8.823531 39 H 8.943223 7.207072 6.928630 7.060002 7.198427 40 H 7.030856 5.019488 4.584074 4.590862 4.790323 41 H 4.229612 3.838579 2.731440 3.858528 3.792651 42 H 5.307757 6.125957 5.432051 6.179858 6.111872 43 H 4.566328 5.058271 4.691930 5.109688 5.428354 44 H 2.673083 1.091976 2.190223 2.721108 4.168934 45 H 3.301148 1.092459 2.173035 2.815612 4.207731 46 H 6.131480 4.195594 2.777376 2.165472 1.092591 47 H 6.775139 4.701720 3.505145 2.169948 1.092198 48 H 5.796006 4.235480 2.808116 2.170171 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226773 1.375369 0.000000 19 C 7.733926 6.605808 5.692839 0.000000 20 C 3.590324 2.532470 1.463549 4.229340 0.000000 21 C 4.723033 3.010289 2.498919 3.714206 1.404350 22 C 5.977597 4.391495 3.769222 2.450819 2.425957 23 C 6.326306 5.207035 4.269124 1.423719 2.805621 24 C 5.537337 4.951819 3.760995 2.450525 2.426248 25 C 4.153588 3.776099 2.485091 3.715173 1.403711 26 C 3.855007 6.214226 5.755782 10.337820 6.779867 27 C 4.878883 7.236537 6.582236 10.617721 7.421351 28 C 6.131341 8.523938 7.933572 11.964394 8.802582 29 C 6.573588 8.960051 8.562012 12.989849 9.579056 30 C 5.857850 8.163543 7.951106 12.771347 9.098915 31 C 4.511347 6.796291 6.590397 11.511483 7.759342 32 H 6.996725 8.373731 7.588423 9.894072 7.861676 33 H 5.577026 7.346105 7.139822 11.539247 8.120556 34 H 2.480206 4.237347 3.232313 7.154916 3.845049 35 H 2.115051 4.248126 4.326851 9.800258 5.695730 36 H 3.488304 1.080460 2.219153 6.602007 2.938451 37 H 4.833739 2.704939 2.726227 4.579926 2.163730 38 H 6.867268 5.048239 4.643245 2.673875 3.409268 39 H 6.178098 5.896289 4.631333 2.673792 3.409654 40 H 3.770866 4.056205 2.687026 4.590043 2.152382 41 H 4.909902 7.162358 6.327745 9.882306 6.983280 42 H 7.638551 10.027319 9.640397 14.016671 10.652934 43 H 6.497971 8.707788 8.640254 13.647923 9.860604 44 H 3.164786 4.801735 4.753753 9.717757 5.906556 45 H 2.606449 3.901638 3.488823 7.998808 4.394489 46 H 2.768341 4.830040 4.180764 8.529221 5.057057 47 H 2.707146 4.545052 4.403371 9.391921 5.563377 48 H 3.437393 5.732088 5.397266 10.204425 6.504023 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789064 2.428047 1.403282 0.000000 25 C 2.415025 2.789328 2.413187 1.384831 0.000000 26 C 8.075910 9.124885 9.075746 7.947612 6.724389 27 C 8.776203 9.696442 9.451191 8.210005 7.108937 28 C 10.157798 11.082013 10.818543 9.559268 8.479704 29 C 10.894511 11.917186 11.782245 10.580977 9.421980 30 C 10.347358 11.466120 11.492177 10.386777 9.142807 31 C 8.985513 10.124717 10.206604 9.150166 7.876620 32 H 8.817937 9.364905 9.041370 8.108044 7.478202 33 H 9.153333 10.192489 10.321438 9.420714 8.289981 34 H 5.204634 6.091113 5.910895 4.757389 3.562453 35 H 6.809788 8.078623 8.404619 7.536528 6.159291 36 H 2.898526 4.227054 5.275311 5.303241 4.311950 37 H 1.085377 2.131234 3.391036 3.874343 3.404065 38 H 2.146028 1.084664 2.159618 3.410369 3.873976 39 H 3.873871 3.410647 2.158437 1.084818 2.147429 40 H 3.397153 3.873835 3.396837 2.142200 1.084532 41 H 8.357963 9.164621 8.786319 7.490521 6.489556 42 H 11.973857 12.987575 12.826924 11.606727 10.467918 43 H 11.059158 12.229368 12.340769 11.284518 10.009400 44 H 6.902105 8.075210 8.390106 7.596677 6.338161 45 H 5.410500 6.478797 6.704362 5.917282 4.727271 46 H 6.401225 7.383062 7.271048 6.124050 4.903530 47 H 6.739334 7.888861 8.058263 7.110004 5.811793 48 H 7.804593 8.901890 8.906035 7.796297 6.521390 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386516 0.000000 29 C 2.829110 2.432015 1.386583 0.000000 30 C 2.446449 2.789033 2.382193 1.390807 0.000000 31 C 1.395515 2.379794 2.720520 2.394651 1.385369 32 H 5.250696 5.134837 5.760540 6.438124 6.525103 33 H 3.248012 3.987519 4.371341 4.166401 3.448845 34 H 3.190439 3.605512 4.991256 5.875343 5.632396 35 H 2.738535 4.010762 4.962652 5.022109 4.076603 36 H 7.258562 8.306772 9.587449 9.987723 9.142052 37 H 8.387824 9.225359 10.589640 11.211392 10.541679 38 H 10.113622 10.730627 12.117103 12.921107 12.423064 39 H 8.164456 8.243827 9.544748 10.661282 10.607739 40 H 5.881763 6.149311 7.502971 8.499274 8.314270 41 H 2.149366 1.082541 2.147437 3.406402 3.871443 42 H 3.912627 3.407835 2.148997 1.083724 2.163939 43 H 3.413117 3.872412 3.379951 2.163977 1.083937 44 H 2.842134 4.111157 5.071399 5.134036 4.182826 45 H 3.455404 4.439330 5.670111 6.125128 5.454818 46 H 3.358113 3.688761 4.796070 5.524035 5.310855 47 H 4.011533 4.717842 5.645869 5.992891 5.456421 48 H 2.671051 3.161438 3.927297 4.285686 3.934437 31 32 33 34 35 31 C 0.000000 32 H 5.963575 0.000000 33 H 2.916484 4.162230 0.000000 34 H 4.430121 5.239094 5.165237 0.000000 35 H 2.811575 7.067448 4.514683 3.499583 0.000000 36 H 7.778259 9.209112 8.203025 5.277819 5.188211 37 H 9.161349 9.305980 9.279682 5.753625 6.831123 38 H 11.067353 10.208772 11.035188 7.127779 8.952376 39 H 9.444186 8.083218 9.745780 5.015644 8.070671 40 H 7.103629 6.915315 7.696629 2.718440 5.607888 41 H 3.369323 4.925737 4.656980 3.168707 4.496652 42 H 3.388660 7.135051 4.927843 6.929165 6.027835 43 H 2.136630 7.274577 3.788510 6.553437 4.554653 44 H 2.916378 5.169792 2.586539 3.584229 2.491345 45 H 4.139611 4.683268 3.746677 2.453548 3.192134 46 H 4.315780 7.396416 6.333713 2.595505 3.060773 47 H 4.469798 8.580284 6.725648 3.866216 2.512211 48 H 3.141460 7.653159 5.715968 3.690765 2.475966 36 37 38 39 40 36 H 0.000000 37 H 2.232550 0.000000 38 H 4.672854 2.455196 0.000000 39 H 6.326122 4.959129 4.305894 0.000000 40 H 4.797638 4.301062 4.958492 2.472306 0.000000 41 H 8.237742 8.918242 10.221561 7.419494 5.479863 42 H 11.050472 12.294133 13.996081 11.648416 9.527006 43 H 9.632692 11.168498 13.153206 11.559796 9.226770 44 H 5.660940 6.927764 8.898048 8.118173 5.882553 45 H 4.793632 5.593014 7.336406 6.442585 4.347477 46 H 5.855123 6.833493 8.402103 6.357956 4.044094 47 H 5.454420 6.915276 8.806972 7.538140 5.180576 48 H 6.740381 8.084800 9.888022 8.063573 5.691423 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954915 2.522298 0.000000 44 H 4.581569 6.139046 4.648457 0.000000 45 H 4.488432 7.181990 6.123425 1.771802 0.000000 46 H 3.499939 6.486187 6.156658 4.703396 4.368847 47 H 4.867410 6.911630 6.054802 4.826081 4.893111 48 H 3.485527 5.187478 4.657910 4.425036 4.773678 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399942 0.0702373 0.0646337 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6313561969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000524 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3493 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2779 2664. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978412 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008395 -0.000032948 0.000012623 2 9 0.000006449 0.000011581 0.000007710 3 9 -0.000003621 -0.000000741 -0.000000771 4 8 -0.000058837 -0.000062480 0.000077481 5 7 -0.000122396 0.000173067 0.000109083 6 7 0.000033863 -0.000064649 -0.000114304 7 7 0.000002533 -0.000010257 -0.000012330 8 7 0.000012376 0.000024167 0.000002827 9 7 -0.010060341 0.006882396 -0.009590232 10 6 0.000003655 -0.000012161 -0.000018168 11 6 -0.000007107 0.000012069 0.000004389 12 6 0.000014399 -0.000052061 -0.000066969 13 6 0.000029840 -0.000015022 0.000002576 14 6 -0.000038341 0.000021205 -0.000088773 15 6 -0.000019080 -0.000003810 0.000004344 16 6 0.000019450 0.000007546 0.000012467 17 6 -0.000016106 0.000005294 0.000000362 18 6 0.000025510 -0.000012005 0.000002455 19 6 0.009793196 -0.006694829 0.009327351 20 6 -0.000041790 0.000028249 -0.000037221 21 6 0.000031114 -0.000033263 0.000075173 22 6 -0.000193131 0.000078479 0.000065628 23 6 0.000336275 -0.000230086 0.000322969 24 6 0.000042713 0.000030281 -0.000218815 25 6 0.000074812 -0.000035571 0.000023590 26 6 0.000109495 0.000008372 0.000011739 27 6 -0.000024268 -0.000038557 -0.000014810 28 6 -0.000002399 -0.000000928 -0.000001022 29 6 -0.000002863 -0.000000610 -0.000000034 30 6 -0.000003881 -0.000001916 -0.000000093 31 6 0.000013944 0.000019546 0.000005791 32 1 -0.000000578 0.000001706 0.000000414 33 1 -0.000007575 0.000009687 0.000019538 34 1 0.000006408 0.000010953 0.000001382 35 1 0.000009469 0.000016594 0.000004767 36 1 0.000000803 0.000003737 0.000003430 37 1 0.000009093 -0.000005515 0.000006954 38 1 0.000003664 0.000002054 -0.000007717 39 1 -0.000006169 0.000002403 -0.000000166 40 1 0.000006914 -0.000004540 0.000004246 41 1 0.000001566 0.000004796 0.000000910 42 1 -0.000003517 -0.000001011 -0.000000442 43 1 -0.000001342 0.000001293 0.000001354 44 1 -0.000065398 -0.000100804 0.000042032 45 1 0.000103072 0.000057543 0.000013799 46 1 -0.000004820 -0.000003392 0.000005146 47 1 -0.000003952 0.000003345 -0.000003241 48 1 0.000005296 0.000000792 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.010060341 RMS 0.001804363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510723 RMS 0.000962742 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 Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316348 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56956 0.00000 0.00000 0.00000 0.00000 2.56956 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66525 0.00000 0.00000 0.00000 0.00000 2.66526 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73358 -0.00000 0.00000 -0.00001 -0.00001 2.73357 R10 2.50687 0.00000 0.00000 0.00000 0.00000 2.50687 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50105 -0.00000 0.00000 -0.00000 -0.00000 2.50104 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93016 0.00000 0.00000 0.00001 0.00001 2.93017 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83494 -0.00000 0.00000 -0.00000 -0.00000 2.83494 R25 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63714 -0.00000 0.00000 -0.00001 -0.00001 2.63714 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85556 0.00000 0.00000 0.00000 0.00000 1.85557 A3 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A4 2.12217 0.00001 0.00000 0.00002 0.00002 2.12219 A5 2.24131 -0.00001 0.00000 -0.00004 -0.00004 2.24127 A6 1.77563 -0.00000 0.00000 -0.00000 -0.00000 1.77562 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02246 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13663 -0.00000 0.00000 -0.00001 -0.00001 2.13662 A14 2.21387 0.00000 0.00000 0.00002 0.00002 2.21388 A15 1.96435 0.00000 0.00000 0.00001 0.00001 1.96436 A16 1.88086 -0.00001 0.00000 -0.00003 -0.00003 1.88083 A17 1.88227 0.00001 0.00000 0.00004 0.00004 1.88231 A18 1.93315 0.00000 0.00000 0.00001 0.00001 1.93316 A19 1.90908 -0.00001 0.00000 -0.00002 -0.00002 1.90907 A20 1.89207 -0.00000 0.00000 -0.00001 -0.00001 1.89207 A21 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A22 1.92672 0.00000 0.00000 0.00001 0.00001 1.92673 A23 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A24 1.90551 -0.00000 0.00000 -0.00001 -0.00001 1.90549 A25 1.92137 0.00001 0.00000 0.00003 0.00003 1.92140 A26 1.93005 -0.00001 0.00000 -0.00002 -0.00002 1.93003 A27 1.93903 0.00000 0.00000 0.00001 0.00001 1.93904 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88113 -0.00000 0.00000 -0.00001 -0.00001 1.88112 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88854 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98741 0.00000 0.00000 0.00001 0.00001 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031876 0.000006 NO RMS Displacement 0.003163 0.000004 NO Predicted change in Energy=-8.247385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898343 8.113820 6.742492 2 9 0 -1.878778 10.885349 2.942616 3 9 0 2.409601 9.402717 -0.036467 4 8 0 1.160812 8.355962 4.470042 5 7 0 1.095542 11.268433 4.971632 6 7 0 2.335286 11.023688 5.470990 7 7 0 2.346503 12.883958 4.158946 8 7 0 -0.469632 7.313057 6.522930 9 7 0 3.574765 3.999093 12.055010 10 6 0 3.036989 12.023236 4.952981 11 6 0 1.127659 12.369238 4.192449 12 6 0 -0.003841 10.354244 5.190967 13 6 0 0.022015 9.148452 4.216449 14 6 0 -1.281138 8.306250 4.406898 15 6 0 -1.282446 7.080714 3.493931 16 6 0 -1.425997 7.885273 5.839501 17 6 0 -2.153501 7.391184 8.104287 18 6 0 -0.858734 7.028496 7.814956 19 6 0 2.828894 4.509127 11.343815 20 6 0 0.084471 6.384932 8.730358 21 6 0 -0.218112 6.223687 10.092313 22 6 0 0.674767 5.609364 10.951899 23 6 0 1.905699 5.140144 10.463782 24 6 0 2.221205 5.298474 9.105346 25 6 0 1.318283 5.913655 8.254649 26 6 0 0.136586 9.638601 2.782499 27 6 0 1.233767 9.283583 1.995845 28 6 0 1.338649 9.763078 0.699113 29 6 0 0.387160 10.597633 0.132721 30 6 0 -0.708632 10.963135 0.907312 31 6 0 -0.811157 10.483108 2.202806 32 1 0 4.090989 12.136190 5.167411 33 1 0 0.247036 12.753989 3.695498 34 1 0 0.999309 7.908865 5.320722 35 1 0 -2.131984 8.944614 4.150477 36 1 0 -2.704821 7.261047 9.024347 37 1 0 -1.159016 6.591483 10.489109 38 1 0 0.431280 5.492229 12.002356 39 1 0 3.171065 4.936219 8.726744 40 1 0 1.560072 6.030442 7.203890 41 1 0 1.999886 8.636470 2.403521 42 1 0 0.504558 10.952435 -0.884526 43 1 0 -1.480858 11.618567 0.521312 44 1 0 -0.932650 10.918434 5.084141 45 1 0 0.062800 9.990950 6.219093 46 1 0 -0.410783 6.454397 3.698103 47 1 0 -2.183023 6.483075 3.651041 48 1 0 -1.251563 7.381915 2.443650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.705735 5.428013 0.000000 4 O 4.658262 4.239096 4.792056 0.000000 5 N 5.388752 3.620807 5.503518 2.956068 0.000000 6 N 6.121677 4.916315 5.741529 3.081890 1.358758 7 N 7.545684 4.829793 5.452019 4.690991 2.198928 8 N 2.566724 5.250297 7.462061 2.821409 4.527835 9 N 9.330325 12.656911 13.295134 9.074206 10.448162 10 C 7.328987 5.431493 5.670567 4.147549 2.083096 11 C 6.389053 3.578083 5.322345 4.023001 1.349048 12 C 3.975535 2.975323 5.835767 2.422660 1.446545 13 C 3.997480 2.872713 4.883904 1.410393 2.493408 14 C 2.847346 3.025401 5.879396 2.443273 3.839540 15 C 3.772477 3.890348 5.611294 2.923792 5.037402 16 C 1.742250 4.194927 7.179237 2.964548 4.307798 17 C 1.712156 6.239192 9.546730 5.012305 5.950031 18 C 2.547178 6.297262 8.829710 4.126642 5.466329 19 C 8.183352 11.549829 12.394913 8.051671 9.449733 20 C 3.979679 7.589865 9.558790 4.815990 6.244907 21 C 4.688022 8.695234 10.936329 6.169113 7.307292 22 C 6.062880 9.924980 11.753440 7.056522 8.244131 23 C 6.765321 10.193017 11.343662 6.842606 8.268977 24 C 6.302303 9.273741 10.022627 5.653203 7.348137 25 C 4.990720 7.947115 9.061299 4.506985 6.285018 26 C 5.217021 2.375229 3.628885 2.354146 2.892794 27 C 6.401043 3.626288 2.350972 2.643380 3.579671 28 C 7.562711 4.079784 1.348287 4.028835 4.536476 29 C 7.788000 3.621155 2.355148 4.943277 4.936278 30 C 6.852938 2.348990 3.612340 4.794290 4.457236 31 C 5.529794 1.359754 4.068768 3.681545 3.452338 32 H 8.216515 6.492491 6.113860 4.833465 3.124746 33 H 6.380341 2.928777 5.462168 4.558240 2.134329 34 H 4.153930 4.774750 5.737595 0.974492 3.379027 35 H 2.827732 2.299890 6.194058 3.360229 4.060955 36 H 2.443672 7.127789 10.622731 6.073191 6.850285 37 H 4.402262 8.712342 11.464110 6.687612 7.576242 38 H 6.754650 10.793563 12.811671 8.091287 9.123423 39 H 7.132470 9.713352 9.865257 5.818528 7.648895 40 H 4.942755 7.318078 8.032229 3.611284 5.712732 41 H 6.564487 4.515763 2.590085 2.247942 3.786854 42 H 8.820934 4.509080 2.598080 5.986965 5.894379 43 H 7.279808 2.560988 4.511849 5.763287 5.154200 44 H 3.805251 2.341449 6.299894 3.365407 2.061243 45 H 3.544846 3.912158 6.707125 2.634007 2.062687 46 H 4.267312 4.728542 5.531200 2.584909 5.202484 47 H 3.567644 4.469278 6.573752 3.919145 5.949168 48 H 4.661289 3.593942 4.861969 3.297664 5.196597 6 7 8 9 10 6 N 0.000000 7 N 2.276443 0.000000 8 N 4.768954 6.674877 0.000000 9 N 9.707242 11.949782 7.612057 0.000000 10 C 1.326581 1.359451 6.078397 10.729161 0.000000 11 C 2.214393 1.323495 5.792016 11.741700 2.084146 12 C 2.449099 3.603975 3.352597 10.015461 3.476898 13 C 3.231347 4.400064 2.988352 10.029006 4.230477 14 C 4.647073 5.846082 2.474382 10.031202 5.723672 15 C 5.704716 6.876711 3.144755 10.314115 6.724200 16 C 4.912504 6.484048 1.307341 8.873701 6.150357 17 C 6.346538 8.123197 2.311322 7.741287 7.637265 18 C 5.626499 7.610939 1.379023 6.841875 6.950898 19 C 8.784830 11.045038 6.479447 1.149894 9.866504 20 C 6.099811 8.261473 2.457881 5.378448 7.401108 21 C 7.135578 9.281235 3.740386 4.815279 8.404950 22 C 7.881153 10.092504 4.881391 3.495686 9.094221 23 C 7.728428 9.995595 5.088620 2.572895 8.889640 24 C 6.782303 9.056608 4.238870 3.495860 7.945443 25 C 5.907240 8.149672 2.855488 4.816638 7.154156 26 C 3.739082 4.160611 4.445952 11.384402 4.337028 27 C 4.039547 4.345099 5.222935 11.601419 4.416103 28 C 5.035199 4.767191 6.571859 12.929816 5.107648 29 C 5.698582 5.027603 7.235835 13.994376 5.682328 30 C 5.486006 4.857626 6.701892 13.824491 5.614350 31 C 4.568737 4.422825 5.369296 12.583509 4.974303 32 H 2.100551 2.149277 6.774903 10.673231 1.081506 33 H 3.241467 2.153935 6.173470 12.554021 3.146284 34 H 3.392571 5.283579 1.989492 8.201825 4.606020 35 H 5.101256 5.964508 3.324745 10.931918 6.069614 36 H 7.224022 8.989168 3.354976 7.697952 8.498403 37 H 7.552226 9.589311 4.089804 5.619717 8.818113 38 H 8.768182 10.946452 5.843899 3.480478 9.956779 39 H 6.953829 9.203871 4.874508 3.481169 8.030260 40 H 5.341947 7.540613 2.495697 5.631939 6.569737 41 H 3.901368 4.608994 4.981915 10.822974 4.364117 42 H 6.614320 5.706150 8.310507 15.006890 6.452620 43 H 6.278228 5.429759 7.455160 14.718760 6.341481 44 H 3.292437 3.933461 3.909379 10.806808 4.122599 45 H 2.605839 4.222440 2.747165 9.071614 3.818249 46 H 5.618046 7.011010 2.953034 9.578675 6.668870 47 H 6.659166 7.857854 3.445624 10.485656 7.722496 48 H 5.940773 6.794174 4.154116 11.274537 6.799285 11 12 13 14 15 11 C 0.000000 12 C 2.517445 0.000000 13 C 3.405362 1.550577 0.000000 14 C 4.728231 2.537821 1.563260 0.000000 15 C 5.853633 3.902661 2.549351 1.528217 0.000000 16 C 5.416630 2.922147 2.515284 1.500185 2.483872 17 C 7.130884 4.678483 4.789169 3.907563 4.702182 18 C 6.752173 4.321662 4.268393 3.664142 4.342063 19 C 10.761858 8.946918 8.955515 8.912426 9.226964 20 C 7.582399 5.318884 5.293043 4.924292 5.456440 21 C 8.624807 6.413316 6.567929 6.147442 6.738394 22 C 9.570327 7.494180 7.636590 7.344099 7.849639 23 C 9.601810 7.657399 7.657935 7.540955 7.906257 24 C 8.679176 6.770082 6.600006 6.586997 6.851272 25 C 7.629702 5.554547 5.333974 5.223666 5.548897 26 C 3.229019 2.516463 1.519733 2.534517 3.010411 27 C 3.789142 3.589818 2.533316 3.618440 3.664454 28 C 4.363483 4.725305 3.805647 4.767946 4.677202 29 C 4.490915 5.079171 4.348597 5.128572 5.143349 30 C 4.017614 4.383740 3.844127 4.431016 4.700324 31 C 3.357853 3.097978 2.555434 3.133307 3.669523 32 H 3.128288 4.465817 5.136873 6.641279 7.565195 33 H 1.081893 2.838687 3.649921 4.756448 5.879285 34 H 4.602652 2.646323 1.926421 2.488660 3.037994 35 H 4.728117 2.756569 2.164628 1.094166 2.151021 36 H 8.008043 5.617648 5.840703 4.943699 5.713245 37 H 8.846427 6.600236 6.875986 6.320493 7.013352 38 H 10.429421 8.379949 8.611376 8.279014 8.823459 39 H 8.943439 7.206716 6.928361 7.059766 7.198260 40 H 7.031080 5.019258 4.583929 4.590745 4.790279 41 H 4.230202 3.838689 2.731449 3.858457 3.792502 42 H 5.307661 6.126003 5.432049 6.179820 6.111832 43 H 4.565645 5.058237 4.691922 5.109708 5.428438 44 H 2.672980 1.091975 2.190230 2.720957 4.168839 45 H 3.301131 1.092460 2.173028 2.815748 4.207810 46 H 6.131601 4.195599 2.777396 2.165472 1.092591 47 H 6.775002 4.701718 3.505155 2.169949 1.092197 48 H 5.795894 4.235481 2.808108 2.170164 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429536 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733042 6.604927 5.691983 0.000000 20 C 3.590207 2.532395 1.463479 4.228554 0.000000 21 C 4.722952 3.010155 2.498894 3.713518 1.404450 22 C 5.977423 4.391227 3.769081 2.450385 2.425943 23 C 6.326129 5.206871 4.268986 1.423001 2.805553 24 C 5.537089 4.951728 3.760865 2.450123 2.426240 25 C 4.153467 3.776107 2.485076 3.714511 1.403813 26 C 3.855008 6.214243 5.755774 10.337126 6.779831 27 C 4.878863 7.236562 6.582251 10.617176 7.421370 28 C 6.131313 8.523943 7.933577 11.963884 8.802597 29 C 6.573566 8.960031 8.561993 12.989250 9.579031 30 C 5.857843 8.163512 7.951066 12.770627 9.098846 31 C 4.511355 6.796275 6.590359 11.510712 7.759260 32 H 6.997081 8.374604 7.589321 9.895098 7.862808 33 H 5.576754 7.345725 7.139603 11.538653 8.120414 34 H 2.480281 4.237504 3.232425 7.154247 3.845115 35 H 2.115047 4.248085 4.326787 9.799387 5.695608 36 H 3.488309 1.080463 2.219177 6.601137 2.938393 37 H 4.833636 2.704792 2.726215 4.579319 2.163823 38 H 6.867090 5.047976 4.643121 2.673709 3.409277 39 H 6.177869 5.896211 4.631226 2.673677 3.409669 40 H 3.770751 4.056225 2.687031 4.589476 2.152479 41 H 4.909881 7.162409 6.327789 9.881856 6.983345 42 H 7.638525 10.027290 9.640376 14.016101 10.652912 43 H 6.497971 8.707739 8.640198 13.647149 9.860508 44 H 3.164495 4.801381 4.753360 9.716582 5.906105 45 H 2.606623 3.901888 3.488859 7.997777 4.394347 46 H 2.768329 4.830020 4.180756 8.528570 5.057043 47 H 2.707139 4.544990 4.403340 9.391196 5.563327 48 H 3.437382 5.732049 5.397234 10.203724 6.503972 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404856 0.000000 24 C 2.789335 2.428555 1.403553 0.000000 25 C 2.415292 2.789598 2.413223 1.384702 0.000000 26 C 8.075942 9.124883 9.075681 7.947373 6.724289 27 C 8.776316 9.696560 9.451219 8.209820 7.108881 28 C 10.157904 11.082134 10.818587 9.559097 8.479658 29 C 10.894551 11.917221 11.782231 10.580776 9.421909 30 C 10.347329 11.466053 11.492087 10.386534 9.142702 31 C 8.985471 10.124622 10.206483 9.149902 7.876498 32 H 8.819338 9.366447 9.042771 8.109118 7.479231 33 H 9.153167 10.192348 10.321408 9.420643 8.289970 34 H 5.204807 6.091238 5.910873 4.757157 3.562378 35 H 6.809683 8.078433 8.404446 7.536267 6.159163 36 H 2.898343 4.226716 5.275140 5.303205 4.311991 37 H 1.085368 2.131078 3.391092 3.874606 3.404302 38 H 2.145927 1.084651 2.159881 3.410871 3.874233 39 H 3.874128 3.411149 2.158712 1.084805 2.147337 40 H 3.397392 3.874099 3.396908 2.142057 1.084526 41 H 8.358144 9.164828 8.786409 7.490371 6.489531 42 H 11.973901 12.987622 12.826926 11.606537 10.467855 43 H 11.059083 12.229242 12.340642 11.284258 10.009281 44 H 6.901667 8.074689 8.389601 7.596107 6.337715 45 H 5.410455 6.478599 6.704027 5.916798 4.726950 46 H 6.401271 7.383092 7.271022 6.123871 4.903487 47 H 6.739298 7.888780 8.058197 7.109848 5.811763 48 H 7.804586 8.901852 8.905973 7.796091 6.521319 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386516 0.000000 29 C 2.829108 2.432016 1.386584 0.000000 30 C 2.446448 2.789034 2.382193 1.390807 0.000000 31 C 1.395512 2.379792 2.720515 2.394647 1.385367 32 H 5.250053 5.134191 5.759577 6.436895 6.523869 33 H 3.248294 3.988255 4.372127 4.166880 3.448832 34 H 3.190432 3.605500 4.991245 5.875335 5.632390 35 H 2.738502 4.010689 4.962569 5.022044 4.076576 36 H 7.258583 8.306803 9.587457 9.987701 9.142017 37 H 8.387810 9.225419 10.589682 11.211364 10.541586 38 H 10.113605 10.730732 12.117209 12.921120 12.422971 39 H 8.164222 8.243647 9.544589 10.661097 10.607511 40 H 5.881651 6.149239 7.502914 8.499199 8.314167 41 H 2.149367 1.082541 2.147437 3.406403 3.871444 42 H 3.912625 3.407836 2.148998 1.083724 2.163938 43 H 3.413115 3.872413 3.379952 2.163978 1.083937 44 H 2.842322 4.111408 5.071698 5.134333 4.183070 45 H 3.455398 4.439297 5.670088 6.125129 5.454839 46 H 3.358139 3.688703 4.796022 5.524045 5.310927 47 H 4.011520 4.717730 5.645748 5.992830 5.456447 48 H 2.671031 3.161288 3.927155 4.285633 3.934494 31 32 33 34 35 31 C 0.000000 32 H 5.962600 0.000000 33 H 2.916300 4.162233 0.000000 34 H 4.430115 5.239491 5.165511 0.000000 35 H 2.811578 7.067228 4.514209 3.499607 0.000000 36 H 7.778243 9.210105 8.202591 5.277981 5.188174 37 H 9.161254 9.307353 9.279365 5.753789 6.830971 38 H 11.067235 10.210395 11.034989 7.127904 8.952167 39 H 9.443931 8.084226 9.745815 5.015390 8.070427 40 H 7.103506 6.916137 7.696685 2.718317 5.607764 41 H 3.369321 4.925429 4.657860 3.168695 4.496572 42 H 3.388657 7.133702 4.928340 6.929156 6.027765 43 H 2.136630 7.273214 3.788173 6.553431 4.554649 44 H 2.916566 5.169799 2.586358 3.584124 2.491204 45 H 4.139636 4.683417 3.746580 2.453405 3.192346 46 H 4.315869 7.396458 6.333845 2.595521 3.060777 47 H 4.469862 8.580228 6.725439 3.866257 2.512213 48 H 3.141554 7.652769 5.715952 3.690751 2.475969 36 37 38 39 40 36 H 0.000000 37 H 2.232343 0.000000 38 H 4.672513 2.455059 0.000000 39 H 6.326091 4.959378 4.306414 0.000000 40 H 4.797683 4.301264 4.958742 2.472187 0.000000 41 H 8.237803 8.918373 10.221762 7.419344 5.479814 42 H 11.050440 12.294103 13.996105 11.648246 9.526941 43 H 9.632636 11.168354 13.153047 11.559553 9.226659 44 H 5.660592 6.927296 8.897511 8.117631 5.882131 45 H 4.793908 5.593054 7.336238 6.442044 4.347099 46 H 5.855098 6.833477 8.402110 6.357809 4.044076 47 H 5.454349 6.915165 8.806861 7.538022 5.180576 48 H 6.740336 8.084724 9.887958 8.063395 5.691367 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954916 2.522298 0.000000 44 H 4.581796 6.139357 4.648669 0.000000 45 H 4.488375 7.181992 6.123457 1.771798 0.000000 46 H 3.499816 6.486192 6.156761 4.703304 4.368854 47 H 4.867252 6.911559 6.054875 4.825931 4.893240 48 H 3.485318 5.187421 4.658023 4.425027 4.773739 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401602 0.0702852 0.0646853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5188940177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000517 0.000204 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000016 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2410 570. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903846 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009390 -0.000000867 -0.000064894 2 9 0.000006031 0.000014231 0.000006455 3 9 -0.000000950 -0.000001426 -0.000002994 4 8 -0.000051467 -0.000056319 0.000066775 5 7 -0.000121492 0.000174389 0.000106695 6 7 0.000031621 -0.000063567 -0.000115312 7 7 0.000006687 -0.000008591 -0.000012239 8 7 0.000000648 0.000030839 0.000026975 9 7 0.030576300 -0.020906598 0.029130918 10 6 0.000004391 -0.000009943 -0.000019601 11 6 -0.000007862 0.000009952 0.000007459 12 6 0.000011695 -0.000055710 -0.000065370 13 6 0.000020083 -0.000021996 0.000002183 14 6 -0.000036617 0.000016124 -0.000084989 15 6 -0.000016739 0.000005264 0.000000385 16 6 -0.000048959 0.000042482 -0.000011339 17 6 0.000051413 -0.000023722 0.000001037 18 6 -0.000076056 0.000024478 -0.000009694 19 6 -0.029740107 0.020340279 -0.028341851 20 6 0.000133489 -0.000082144 0.000115439 21 6 -0.000088827 0.000095865 -0.000228793 22 6 0.000598147 -0.000235343 -0.000198886 23 6 -0.001012996 0.000697322 -0.000984380 24 6 -0.000122434 -0.000091132 0.000661670 25 6 -0.000219143 0.000118964 -0.000070397 26 6 0.000113624 0.000009624 0.000015624 27 6 -0.000025312 -0.000037212 -0.000016629 28 6 -0.000005358 -0.000000009 0.000000090 29 6 -0.000001442 -0.000001119 -0.000000992 30 6 -0.000005112 -0.000001466 0.000000199 31 6 0.000014650 0.000018769 0.000005487 32 1 -0.000000267 0.000001936 0.000000256 33 1 -0.000007422 0.000009171 0.000019309 34 1 -0.000005865 0.000002940 0.000015832 35 1 0.000009612 0.000016783 0.000002053 36 1 0.000007716 0.000000815 -0.000000460 37 1 -0.000019282 0.000014163 -0.000017694 38 1 0.000001525 -0.000004717 0.000023948 39 1 0.000023370 -0.000009185 -0.000005427 40 1 -0.000018158 0.000011085 -0.000014979 41 1 0.000001484 0.000004519 0.000002054 42 1 -0.000003438 -0.000000998 -0.000000678 43 1 -0.000001444 0.000001485 0.000001065 44 1 -0.000065757 -0.000101743 0.000042456 45 1 0.000102363 0.000055190 0.000012651 46 1 -0.000004156 -0.000004085 0.000005288 47 1 -0.000004846 0.000003755 -0.000001751 48 1 0.000006048 -0.000002532 -0.000002953 ------------------------------------------------------------------- Cartesian Forces: Max 0.030576300 RMS 0.005480909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122220 RMS 0.002924053 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 -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314938 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56956 0.00000 0.00000 0.00000 0.00000 2.56956 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66526 -0.00000 0.00000 -0.00000 -0.00000 2.66526 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73357 0.00000 0.00000 0.00000 0.00000 2.73358 R10 2.50687 0.00000 0.00000 0.00000 0.00000 2.50688 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50104 0.00000 0.00000 0.00000 0.00000 2.50105 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93017 0.00000 0.00000 0.00000 0.00000 2.93017 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83494 0.00000 0.00000 0.00000 0.00000 2.83494 R25 2.06767 0.00000 0.00000 0.00000 0.00000 2.06768 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62824 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61796 0.00000 0.00000 0.00000 0.00000 2.61797 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85557 -0.00001 0.00000 -0.00001 -0.00001 1.85555 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12219 0.00001 0.00000 0.00001 0.00001 2.12220 A5 2.24127 -0.00001 0.00000 -0.00001 -0.00001 2.24126 A6 1.77562 0.00000 0.00000 0.00000 0.00000 1.77562 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13662 -0.00001 0.00000 -0.00001 -0.00001 2.13662 A14 2.21388 0.00000 0.00000 0.00000 0.00000 2.21389 A15 1.96436 0.00001 0.00000 0.00001 0.00001 1.96437 A16 1.88083 -0.00001 0.00000 -0.00001 -0.00001 1.88081 A17 1.88231 0.00001 0.00000 0.00001 0.00001 1.88232 A18 1.93316 0.00000 0.00000 0.00000 0.00000 1.93316 A19 1.90907 -0.00001 0.00000 -0.00001 -0.00001 1.90906 A20 1.89207 -0.00000 0.00000 -0.00000 -0.00000 1.89206 A21 1.91496 0.00000 0.00000 0.00000 0.00000 1.91497 A22 1.92673 -0.00000 0.00000 -0.00001 -0.00001 1.92672 A23 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A24 1.90549 -0.00001 0.00000 -0.00001 -0.00001 1.90548 A25 1.92140 0.00001 0.00000 0.00001 0.00001 1.92140 A26 1.93003 0.00001 0.00000 0.00001 0.00001 1.93003 A27 1.93904 0.00000 0.00000 0.00001 0.00001 1.93904 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88112 0.00000 0.00000 0.00000 0.00000 1.88112 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10151 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08855 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11122 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10001 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09173 0.00003 0.00000 0.00004 0.00004 2.09177 A66 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08266 0.00000 0.00000 0.00000 0.00000 2.08266 A81 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A82 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 A83 2.15062 0.00000 0.00000 0.00000 0.00000 2.15062 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.13800 -0.00001 0.00000 -0.00001 -0.00001 3.13799 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12090 -0.00000 0.00000 -0.00000 -0.00000 -3.12090 D5 1.24471 -0.00001 0.00000 -0.00001 -0.00001 1.24470 D6 -0.85609 0.00000 0.00000 0.00000 0.00000 -0.85609 D7 -2.95576 -0.00000 0.00000 -0.00000 -0.00000 -2.95576 D8 0.00833 0.00001 0.00000 0.00001 0.00001 0.00834 D9 3.05475 -0.00004 0.00000 -0.00005 -0.00005 3.05471 D10 -0.01027 -0.00001 0.00000 -0.00001 -0.00001 -0.01027 D11 -3.13406 -0.00001 0.00000 -0.00001 -0.00001 -3.13407 D12 -3.04837 0.00005 0.00000 0.00005 0.00005 -3.04832 D13 0.11102 0.00005 0.00000 0.00005 0.00005 0.11107 D14 -1.41095 0.00010 0.00000 0.00010 0.00010 -1.41085 D15 2.73567 0.00010 0.00000 0.00010 0.00010 2.73577 D16 0.69643 0.00010 0.00000 0.00010 0.00010 0.69653 D17 1.61623 0.00004 0.00000 0.00004 0.00004 1.61627 D18 -0.52034 0.00004 0.00000 0.00004 0.00004 -0.52030 D19 -2.55958 0.00004 0.00000 0.00004 0.00004 -2.55954 D20 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D21 3.12801 -0.00000 0.00000 -0.00001 -0.00001 3.12800 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13363 D24 0.00708 0.00000 0.00000 0.00000 0.00000 0.00709 D25 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D26 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00458 D27 3.14054 0.00001 0.00000 0.00001 0.00001 3.14054 D28 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D29 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D30 1.14300 0.00012 0.00000 0.00012 0.00012 1.14313 D31 -3.02654 0.00011 0.00000 0.00011 0.00011 -3.02643 D32 -0.90478 0.00011 0.00000 0.00012 0.00012 -0.90467 D33 -3.03339 0.00011 0.00000 0.00011 0.00011 -3.03328 D34 -0.91975 0.00010 0.00000 0.00010 0.00010 -0.91965 D35 1.20201 0.00010 0.00000 0.00011 0.00011 1.20212 D36 -0.94895 0.00010 0.00000 0.00011 0.00011 -0.94885 D37 1.16469 0.00009 0.00000 0.00010 0.00010 1.16479 D38 -2.99674 0.00010 0.00000 0.00010 0.00010 -2.99664 D39 -1.00617 0.00000 0.00000 0.00000 0.00000 -1.00617 D40 1.13281 0.00001 0.00000 0.00001 0.00001 1.13282 D41 -3.09140 0.00000 0.00000 0.00000 0.00000 -3.09139 D42 -3.11264 0.00001 0.00000 0.00001 0.00001 -3.11263 D43 -0.97365 0.00001 0.00000 0.00001 0.00001 -0.97364 D44 1.08532 0.00001 0.00000 0.00001 0.00001 1.08533 D45 1.05403 0.00000 0.00000 0.00000 0.00000 1.05403 D46 -3.09017 0.00000 0.00000 0.00000 0.00000 -3.09017 D47 -1.03120 0.00000 0.00000 0.00000 0.00000 -1.03119 D48 -0.00401 0.00003 0.00000 0.00004 0.00004 -0.00397 D49 -3.11337 0.00003 0.00000 0.00003 0.00003 -3.11334 D50 2.07455 0.00004 0.00000 0.00004 0.00004 2.07459 D51 -1.03482 0.00004 0.00000 0.00004 0.00004 -1.03478 D52 -2.10156 0.00004 0.00000 0.00004 0.00004 -2.10152 D53 1.07226 0.00003 0.00000 0.00004 0.00004 1.07229 D54 1.01915 0.00000 0.00000 0.00000 0.00000 1.01916 D55 3.11556 -0.00000 0.00000 -0.00000 -0.00000 3.11556 D56 -1.07385 0.00000 0.00000 0.00000 0.00000 -1.07385 D57 -1.12146 0.00001 0.00000 0.00001 0.00001 -1.12145 D58 0.97495 0.00001 0.00000 0.00001 0.00001 0.97496 D59 3.06873 0.00001 0.00000 0.00001 0.00001 3.06874 D60 3.09058 0.00000 0.00000 0.00000 0.00000 3.09058 D61 -1.09620 0.00000 0.00000 0.00000 0.00000 -1.09620 D62 0.99758 0.00000 0.00000 0.00000 0.00000 0.99758 D63 2.27193 0.00002 0.00000 0.00003 0.00003 2.27195 D64 -0.87350 0.00002 0.00000 0.00002 0.00002 -0.87348 D65 -1.86315 0.00003 0.00000 0.00003 0.00003 -1.86313 D66 1.27460 0.00002 0.00000 0.00002 0.00002 1.27463 D67 0.21752 0.00003 0.00000 0.00003 0.00003 0.21755 D68 -2.92791 0.00002 0.00000 0.00003 0.00003 -2.92789 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D71 3.11552 0.00000 0.00000 0.00000 0.00000 3.11552 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01724 D73 3.00833 -0.00000 0.00000 -0.00000 -0.00000 3.00833 D74 -0.13402 -0.00000 0.00000 -0.00000 -0.00000 -0.13402 D75 -0.14254 0.00000 0.00000 0.00000 0.00000 -0.14254 D76 2.99830 0.00000 0.00000 0.00000 0.00000 2.99830 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D78 -0.01584 0.00000 0.00000 0.00000 0.00000 -0.01584 D79 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D80 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D81 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D82 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D83 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D95 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11658 -0.00001 0.00000 -0.00001 -0.00001 -3.11658 D102 0.02246 -0.00001 0.00000 -0.00001 -0.00001 0.02245 D103 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D104 3.13352 -0.00000 0.00000 -0.00000 -0.00000 3.13352 D105 -0.00042 0.00001 0.00000 0.00001 0.00001 -0.00041 D106 3.11647 0.00001 0.00000 0.00001 0.00001 3.11648 D107 -3.11089 0.00001 0.00000 0.00001 0.00001 -3.11088 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D109 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D110 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D111 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13773 D113 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D115 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D118 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D120 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D121 3.11520 -0.00001 0.00000 -0.00001 -0.00001 3.11519 D122 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D123 -0.02130 -0.00001 0.00000 -0.00001 -0.00001 -0.02130 D124 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13852 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031515 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.307052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898920 8.114317 6.741851 2 9 0 -1.878713 10.885868 2.942049 3 9 0 2.409763 9.402662 -0.036614 4 8 0 1.160428 8.356113 4.469783 5 7 0 1.095269 11.268681 4.971292 6 7 0 2.335034 11.023877 5.470568 7 7 0 2.346237 12.884201 4.158598 8 7 0 -0.470251 7.313408 6.522519 9 7 0 3.591442 3.987088 12.071648 10 6 0 3.036739 12.023426 4.952561 11 6 0 1.127379 12.369514 4.192147 12 6 0 -0.004126 10.354498 5.190595 13 6 0 0.021732 9.148710 4.216072 14 6 0 -1.281511 8.306628 4.406389 15 6 0 -1.282840 7.081087 3.493429 16 6 0 -1.426535 7.885684 5.838986 17 6 0 -2.154198 7.391626 8.103730 18 6 0 -0.859439 7.028859 7.814528 19 6 0 2.828438 4.508913 11.344098 20 6 0 0.083722 6.385217 8.730033 21 6 0 -0.218844 6.223953 10.091887 22 6 0 0.674122 5.609508 10.951512 23 6 0 1.904840 5.140303 10.463593 24 6 0 2.220321 5.298616 9.105429 25 6 0 1.317470 5.913886 8.254513 26 6 0 0.136502 9.638849 2.782132 27 6 0 1.233714 9.283690 1.995585 28 6 0 1.338784 9.763164 0.698861 29 6 0 0.387457 10.597838 0.132372 30 6 0 -0.708363 10.963485 0.906856 31 6 0 -0.811076 10.483476 2.202343 32 1 0 4.090754 12.136341 5.166939 33 1 0 0.246738 12.754306 3.695259 34 1 0 0.998781 7.909035 5.320454 35 1 0 -2.132275 8.945066 4.149877 36 1 0 -2.705598 7.261526 9.023744 37 1 0 -1.159749 6.591780 10.488681 38 1 0 0.430599 5.492362 12.001974 39 1 0 3.170204 4.936301 8.726904 40 1 0 1.559374 6.030641 7.203770 41 1 0 1.999712 8.636482 2.403340 42 1 0 0.505000 10.952619 -0.884866 43 1 0 -1.480465 11.619017 0.520779 44 1 0 -0.932922 10.918705 5.083750 45 1 0 0.062478 9.991187 6.218718 46 1 0 -0.411257 6.454690 3.697692 47 1 0 -2.183490 6.483534 3.650455 48 1 0 -1.251825 7.382273 2.443146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812569 0.000000 3 F 8.705719 5.428016 0.000000 4 O 4.658226 4.239105 4.792047 0.000000 5 N 5.388733 3.620627 5.503547 2.956148 0.000000 6 N 6.121762 4.916108 5.741339 3.081920 1.358757 7 N 7.545639 4.829444 5.452059 4.691115 2.198930 8 N 2.566709 5.250334 7.462016 2.821361 4.527841 9 N 9.357647 12.683271 13.316712 9.098713 10.472228 10 C 7.329034 5.431194 5.670394 4.147626 2.083098 11 C 6.388958 3.577784 5.322512 4.023128 1.349048 12 C 3.975505 2.975297 5.835800 2.422663 1.446546 13 C 3.997467 2.872724 4.883904 1.410393 2.493415 14 C 2.847346 3.025463 5.879376 2.443263 3.839526 15 C 3.772470 3.890430 5.611259 2.923785 5.037403 16 C 1.742227 4.194975 7.179211 2.964524 4.307791 17 C 1.712193 6.239277 9.546685 5.012241 5.950022 18 C 2.547222 6.297341 8.829669 4.126595 5.466349 19 C 8.184269 11.550639 12.395349 8.052293 9.450450 20 C 3.979800 7.589978 9.558741 4.815958 6.244965 21 C 4.688179 8.695332 10.936192 6.168999 7.307303 22 C 6.063163 9.925143 11.753271 7.056426 8.244189 23 C 6.765518 10.193156 11.343588 6.842613 8.269087 24 C 6.302484 9.273981 10.022776 5.653395 7.348368 25 C 4.990790 7.947230 9.061316 4.507030 6.285121 26 C 5.217026 2.375231 3.628888 2.354145 2.892751 27 C 6.401027 3.626289 2.350974 2.643374 3.579691 28 C 7.562708 4.079784 1.348288 4.028828 4.536468 29 C 7.788027 3.621156 2.355148 4.943273 4.936211 30 C 6.852990 2.348990 3.612342 4.794290 4.457115 31 C 5.529841 1.359755 4.068770 3.681547 3.452213 32 H 8.216604 6.492177 6.113567 4.833525 3.124747 33 H 6.380156 2.928468 5.462514 4.558379 2.134326 34 H 4.153864 4.774759 5.737592 0.974500 3.379120 35 H 2.827759 2.299969 6.194046 3.360223 4.060905 36 H 2.443699 7.127876 10.622686 6.073125 6.850274 37 H 4.402450 8.712506 11.464043 6.687542 7.576285 38 H 6.754942 10.793752 12.811523 8.091206 9.123494 39 H 7.132636 9.713571 9.865389 5.818711 7.649119 40 H 4.942820 7.318193 8.032238 3.611325 5.712829 41 H 6.564444 4.515764 2.590086 2.247930 3.786934 42 H 8.820966 4.509081 2.598080 5.986960 5.894310 43 H 7.279882 2.560987 4.511850 5.763288 5.154048 44 H 3.805133 2.341470 6.300004 3.365404 2.061235 45 H 3.544882 3.912191 6.707107 2.633958 2.062698 46 H 4.267287 4.728612 5.531160 2.584904 5.202518 47 H 3.567635 4.469371 6.573717 3.919137 5.949160 48 H 4.661296 3.594033 4.861934 3.297664 5.196589 6 7 8 9 10 6 N 0.000000 7 N 2.276444 0.000000 8 N 4.769046 6.674913 0.000000 9 N 9.729811 11.971864 7.639018 0.000000 10 C 1.326582 1.359450 6.078488 10.750434 0.000000 11 C 2.214391 1.323496 5.792000 11.765340 2.084145 12 C 2.449106 3.603973 3.352539 10.040962 3.476901 13 C 3.231312 4.400059 2.988324 10.054614 4.230446 14 C 4.647076 5.846035 2.474396 10.057848 5.723650 15 C 5.704707 6.876684 3.144783 10.340083 6.724177 16 C 4.912574 6.484033 1.307362 8.900856 6.150405 17 C 6.346652 8.123199 2.311282 7.768375 7.637360 18 C 5.626630 7.610993 1.379030 6.869191 6.951026 19 C 8.785588 11.045786 6.480291 1.176353 9.867272 20 C 6.099973 8.261585 2.457955 5.405693 7.401284 21 C 7.135695 9.281296 3.740388 4.841622 8.405080 22 C 7.881292 10.092612 4.881480 3.521038 9.094379 23 C 7.728636 9.995787 5.088763 2.600072 8.889885 24 C 6.782624 9.056936 4.239103 3.521155 7.945812 25 C 5.907435 8.149857 2.855593 4.842936 7.154387 26 C 3.738921 4.160516 4.445933 11.409388 4.336859 27 C 4.039389 4.345113 5.222896 11.624970 4.415967 28 C 5.034988 4.767139 6.571827 12.952908 5.107426 29 C 5.698325 5.027403 7.235822 14.018340 5.682009 30 C 5.485743 4.857320 6.701897 13.849586 5.614000 31 C 4.568516 4.422560 5.369303 12.609061 4.974015 32 H 2.100553 2.149276 6.775032 10.692738 1.081506 33 H 3.241464 2.153939 6.173398 12.578357 3.146283 34 H 3.392690 5.283732 1.989419 8.226918 4.606174 35 H 5.101228 5.964389 3.324765 10.958875 6.069540 36 H 7.224147 8.989169 3.354936 7.724272 8.498509 37 H 7.552379 9.589392 4.089816 5.644823 8.818271 38 H 8.768340 10.946575 5.843985 3.501662 9.956957 39 H 6.954122 9.204209 4.874717 3.502251 8.030618 40 H 5.342101 7.540790 2.495791 5.657000 6.569933 41 H 3.901280 4.609136 4.981855 10.845583 4.364098 42 H 6.614049 5.705934 8.310495 15.030503 6.452277 43 H 6.277949 5.429371 7.455178 14.744259 6.341087 44 H 3.292449 3.933442 3.909256 10.832724 4.122599 45 H 2.605894 4.222461 2.747107 9.097230 3.818295 46 H 5.618066 7.011050 2.953053 9.603843 6.668898 47 H 6.659172 7.857809 3.445668 10.511830 7.722478 48 H 5.940717 6.794118 4.154141 11.300114 6.799209 11 12 13 14 15 11 C 0.000000 12 C 2.517438 0.000000 13 C 3.405379 1.550577 0.000000 14 C 4.728181 2.537807 1.563255 0.000000 15 C 5.853616 3.902653 2.549350 1.528217 0.000000 16 C 5.416575 2.922105 2.515266 1.500187 2.483881 17 C 7.130820 4.678437 4.789144 3.907575 4.702189 18 C 6.752162 4.321627 4.268386 3.664185 4.342108 19 C 10.762577 8.947619 8.956231 8.913256 9.227768 20 C 7.582442 5.318883 5.293069 4.924386 5.456533 21 C 8.624799 6.413280 6.567898 6.147494 6.738429 22 C 9.570378 7.494205 7.636604 7.344222 7.849730 23 C 9.601925 7.657446 7.657999 7.541099 7.906399 24 C 8.679428 6.770231 6.600215 6.587256 6.851562 25 C 7.629815 5.554569 5.334044 5.223789 5.549045 26 C 3.229011 2.516470 1.519734 2.534518 3.010419 27 C 3.789261 3.589842 2.533314 3.618422 3.664429 28 C 4.363576 4.725331 3.805647 4.767935 4.677185 29 C 4.490891 5.079191 4.348601 5.128578 5.143358 30 C 4.017463 4.383747 3.844133 4.431040 4.700361 31 C 3.357688 3.097977 2.555441 3.133336 3.669566 32 H 3.128287 4.465822 5.136831 6.641263 7.565167 33 H 1.081893 2.838669 3.649958 4.756374 5.879265 34 H 4.602770 2.646313 1.926416 2.488639 3.037979 35 H 4.727999 2.756558 2.164625 1.094167 2.151018 36 H 8.007970 5.617602 5.840677 4.943706 5.713247 37 H 8.846440 6.600243 6.876002 6.320585 7.013425 38 H 10.429483 8.379989 8.611406 8.279150 8.823563 39 H 8.943702 7.206851 6.928555 7.060008 7.198540 40 H 7.031202 5.019277 4.583998 4.590870 4.790434 41 H 4.230405 3.838715 2.731443 3.858423 3.792452 42 H 5.307636 6.126025 5.432053 6.179827 6.111840 43 H 4.565418 5.058238 4.691930 5.109743 5.428490 44 H 2.672946 1.091974 2.190231 2.720896 4.168797 45 H 3.301128 1.092459 2.173021 2.815774 4.207822 46 H 6.131642 4.195595 2.777398 2.165472 1.092591 47 H 6.774957 4.701704 3.505152 2.169948 1.092198 48 H 5.795877 4.235487 2.808116 2.170170 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226772 1.375369 0.000000 19 C 7.733928 6.605808 5.692840 0.000000 20 C 3.590325 2.532470 1.463549 4.229341 0.000000 21 C 4.723032 3.010286 2.498919 3.714206 1.404350 22 C 5.977597 4.391493 3.769222 2.450819 2.425957 23 C 6.326308 5.207034 4.269125 1.423719 2.805622 24 C 5.537340 4.951820 3.760996 2.450526 2.426248 25 C 4.153591 3.776100 2.485092 3.715173 1.403711 26 C 3.855000 6.214235 5.755776 10.337796 6.779854 27 C 4.878840 7.236525 6.582222 10.617737 7.421348 28 C 6.131297 8.523919 7.933557 11.964418 8.802580 29 C 6.573567 8.960042 8.562003 12.989850 9.579050 30 C 5.857861 8.163554 7.951103 12.771315 9.098902 31 C 4.511373 6.796314 6.590398 11.511436 7.759325 32 H 6.997158 8.374753 7.589500 9.895878 7.863038 33 H 5.576638 7.345573 7.139520 11.539343 8.120395 34 H 2.480238 4.237407 3.232352 7.154912 3.845072 35 H 2.115053 4.248130 4.326850 9.800252 5.695726 36 H 3.488303 1.080460 2.219153 6.602005 2.938450 37 H 4.833738 2.704935 2.726227 4.579925 2.163731 38 H 6.867267 5.048236 4.643245 2.673875 3.409269 39 H 6.178102 5.896290 4.631334 2.673793 3.409654 40 H 3.770872 4.056209 2.687028 4.590043 2.152382 41 H 4.909840 7.162338 6.327729 9.882346 6.983284 42 H 7.638527 10.027305 9.640386 14.016678 10.652929 43 H 6.498000 8.707807 8.640255 13.647874 9.860588 44 H 3.164372 4.801258 4.753257 9.717264 5.906052 45 H 2.606626 3.901876 3.488829 7.998461 4.394334 46 H 2.768334 4.829996 4.180775 8.529314 5.057102 47 H 2.707152 4.545013 4.403407 9.392055 5.563454 48 H 3.437394 5.732066 5.397279 10.204494 6.504057 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412985 1.404594 0.000000 24 C 2.789064 2.428046 1.403282 0.000000 25 C 2.415025 2.789327 2.413187 1.384831 0.000000 26 C 8.075908 9.124878 9.075725 7.947579 6.724358 27 C 8.776219 9.696463 9.451202 8.209999 7.108922 28 C 10.157812 11.082035 10.818561 9.559272 8.479698 29 C 10.894513 11.917190 11.782244 10.580969 9.421969 30 C 10.347346 11.466100 11.492150 10.386748 9.142784 31 C 8.985498 10.124690 10.206565 9.150123 7.876587 32 H 8.819528 9.366655 9.043081 8.109545 7.479516 33 H 9.153094 10.192351 10.321468 9.420843 8.290031 34 H 5.204679 6.091145 5.910896 4.757361 3.562426 35 H 6.809784 8.078617 8.404614 7.536524 6.159288 36 H 2.898522 4.227051 5.275309 5.303241 4.311951 37 H 1.085377 2.131233 3.391036 3.874343 3.404065 38 H 2.146028 1.084664 2.159618 3.410369 3.873975 39 H 3.873871 3.410647 2.158437 1.084818 2.147429 40 H 3.397153 3.873834 3.396836 2.142199 1.084532 41 H 8.357993 9.164661 8.786350 7.490529 6.489546 42 H 11.973860 12.987582 12.826928 11.606725 10.467912 43 H 11.059137 12.229336 12.340729 11.284481 10.009376 44 H 6.901596 8.074701 8.389609 7.596199 6.337682 45 H 5.410418 6.478623 6.704054 5.916892 4.726928 46 H 6.401249 7.383108 7.271130 6.124159 4.903629 47 H 6.739381 7.888935 8.058384 7.110156 5.811933 48 H 7.804614 8.901925 8.906096 7.796374 6.521459 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386517 0.000000 29 C 2.829111 2.432016 1.386583 0.000000 30 C 2.446450 2.789033 2.382193 1.390807 0.000000 31 C 1.395513 2.379790 2.720515 2.394648 1.385368 32 H 5.249846 5.133983 5.759257 6.436480 6.523452 33 H 3.248388 3.988507 4.372401 4.167052 3.448833 34 H 3.190433 3.605499 4.991244 5.875336 5.632393 35 H 2.738505 4.010676 4.962564 5.022056 4.076607 36 H 7.258575 8.306765 9.587434 9.987716 9.142063 37 H 8.387835 9.225384 10.589660 11.211399 10.541675 38 H 10.113621 10.730656 12.117133 12.921114 12.423045 39 H 8.164412 8.243812 9.544746 10.661269 10.607704 40 H 5.881719 6.149274 7.502948 8.499256 8.314247 41 H 2.149366 1.082541 2.147437 3.406403 3.871444 42 H 3.912628 3.407836 2.148997 1.083724 2.163939 43 H 3.413117 3.872412 3.379951 2.163978 1.083937 44 H 2.842383 4.111489 5.071801 5.134443 4.183166 45 H 3.455394 4.439279 5.670077 6.125133 5.454855 46 H 3.358148 3.688677 4.796002 5.524050 5.310958 47 H 4.011528 4.717706 5.645732 5.992843 5.456491 48 H 2.671048 3.161266 3.927139 4.285647 3.934541 31 32 33 34 35 31 C 0.000000 32 H 5.962276 0.000000 33 H 2.916237 4.162233 0.000000 34 H 4.430119 5.239655 5.165606 0.000000 35 H 2.811612 7.067160 4.514055 3.499589 0.000000 36 H 7.778284 9.210275 8.202419 5.277883 5.188216 37 H 9.161346 9.307571 9.279305 5.753692 6.831119 38 H 11.067328 10.210627 11.034996 7.127822 8.952369 39 H 9.444133 8.084636 9.746041 5.015588 8.070666 40 H 7.103595 6.916368 7.696774 2.718365 5.607888 41 H 3.369320 4.925339 4.658159 3.168690 4.496546 42 H 3.388658 7.133244 4.928520 6.929157 6.027779 43 H 2.136631 7.272752 3.788065 6.553435 4.554692 44 H 2.916638 5.169805 2.586298 3.584078 2.491148 45 H 4.139652 4.683475 3.746548 2.453345 3.192400 46 H 4.315906 7.396483 6.333887 2.595512 3.060776 47 H 4.469909 8.580215 6.725369 3.866238 2.512207 48 H 3.141609 7.652671 5.715961 3.690746 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.232543 0.000000 38 H 4.672849 2.455195 0.000000 39 H 6.326123 4.959129 4.305894 0.000000 40 H 4.797642 4.301063 4.958491 2.472304 0.000000 41 H 8.237730 8.918281 10.221613 7.419492 5.479821 42 H 11.050459 12.294139 13.996091 11.648413 9.526994 43 H 9.632710 11.168484 13.153171 11.559754 9.226752 44 H 5.660467 6.927265 8.897539 8.117719 5.882108 45 H 4.793898 5.593066 7.336279 6.442114 4.347062 46 H 5.855067 6.833488 8.402136 6.358092 4.044229 47 H 5.454366 6.915279 8.807028 7.538322 5.180752 48 H 6.740350 8.084800 9.888049 8.063668 5.691511 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954915 2.522299 0.000000 44 H 4.581864 6.139474 4.648758 0.000000 45 H 4.488342 7.181997 6.123481 1.771796 0.000000 46 H 3.499762 6.486196 6.156806 4.703267 4.368845 47 H 4.867202 6.911572 6.054940 4.825867 4.893258 48 H 3.485271 5.187433 4.658086 4.425024 4.773759 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400071 0.0702343 0.0646330 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6407019514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000523 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2402 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2438 1400. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978476 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008271 -0.000032658 0.000012726 2 9 0.000006765 0.000012061 0.000007937 3 9 -0.000003611 -0.000000708 -0.000000761 4 8 -0.000059053 -0.000062650 0.000078014 5 7 -0.000122177 0.000172048 0.000106415 6 7 0.000033803 -0.000064612 -0.000114401 7 7 0.000002528 -0.000010206 -0.000012149 8 7 0.000012321 0.000023927 0.000002725 9 7 -0.010059978 0.006882473 -0.009590561 10 6 0.000003603 -0.000012042 -0.000018069 11 6 -0.000007574 0.000013213 0.000005704 12 6 0.000014031 -0.000051733 -0.000065664 13 6 0.000029746 -0.000014956 0.000002519 14 6 -0.000038640 0.000021461 -0.000089245 15 6 -0.000018723 -0.000003957 0.000004553 16 6 0.000019210 0.000007684 0.000012505 17 6 -0.000016093 0.000005313 0.000000380 18 6 0.000025501 -0.000012011 0.000002454 19 6 0.009792854 -0.006694938 0.009327650 20 6 -0.000041784 0.000028241 -0.000037223 21 6 0.000031138 -0.000033223 0.000075185 22 6 -0.000193129 0.000078458 0.000065617 23 6 0.000336279 -0.000230073 0.000322977 24 6 0.000042724 0.000030279 -0.000218821 25 6 0.000074781 -0.000035659 0.000023569 26 6 0.000110206 0.000008615 0.000011891 27 6 -0.000024446 -0.000038821 -0.000014900 28 6 -0.000002437 -0.000000969 -0.000001041 29 6 -0.000002894 -0.000000654 -0.000000052 30 6 -0.000003931 -0.000001951 -0.000000104 31 6 0.000014024 0.000019592 0.000005756 32 1 -0.000000565 0.000001675 0.000000371 33 1 -0.000007557 0.000009249 0.000019135 34 1 0.000006360 0.000010888 0.000001335 35 1 0.000009448 0.000016368 0.000004197 36 1 0.000000788 0.000003679 0.000003415 37 1 0.000009129 -0.000005458 0.000006966 38 1 0.000003675 0.000002049 -0.000007719 39 1 -0.000006160 0.000002408 -0.000000171 40 1 0.000006921 -0.000004520 0.000004244 41 1 0.000001538 0.000004755 0.000000877 42 1 -0.000003542 -0.000001026 -0.000000449 43 1 -0.000001353 0.000001292 0.000001358 44 1 -0.000065822 -0.000101508 0.000042541 45 1 0.000103869 0.000057852 0.000013817 46 1 -0.000004781 -0.000003345 0.000005083 47 1 -0.000003913 0.000003300 -0.000003170 48 1 0.000005192 0.000000798 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.010059978 RMS 0.001804363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510730 RMS 0.000962746 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 Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316375 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56956 0.00000 0.00000 0.00000 0.00000 2.56957 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66526 0.00000 0.00000 0.00000 0.00000 2.66526 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73358 -0.00000 0.00000 -0.00001 -0.00001 2.73357 R10 2.50688 0.00000 0.00000 0.00000 0.00000 2.50688 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50105 -0.00000 0.00000 -0.00000 -0.00000 2.50104 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93017 0.00000 0.00000 0.00001 0.00001 2.93018 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83494 -0.00000 0.00000 -0.00000 -0.00000 2.83494 R25 2.06768 0.00000 0.00000 0.00000 0.00000 2.06768 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63714 -0.00000 0.00000 -0.00001 -0.00001 2.63713 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62824 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61797 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85555 0.00000 0.00000 0.00000 0.00000 1.85556 A3 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A4 2.12220 0.00001 0.00000 0.00002 0.00002 2.12223 A5 2.24126 -0.00001 0.00000 -0.00004 -0.00004 2.24122 A6 1.77562 -0.00000 0.00000 -0.00000 -0.00000 1.77562 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13662 -0.00000 0.00000 -0.00001 -0.00001 2.13660 A14 2.21389 0.00000 0.00000 0.00002 0.00002 2.21390 A15 1.96437 0.00000 0.00000 0.00001 0.00001 1.96438 A16 1.88081 -0.00001 0.00000 -0.00003 -0.00003 1.88078 A17 1.88232 0.00001 0.00000 0.00004 0.00004 1.88236 A18 1.93316 0.00000 0.00000 0.00001 0.00001 1.93316 A19 1.90906 -0.00001 0.00000 -0.00002 -0.00002 1.90904 A20 1.89206 -0.00000 0.00000 -0.00001 -0.00001 1.89206 A21 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A22 1.92672 0.00000 0.00000 0.00001 0.00001 1.92673 A23 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90548 -0.00000 0.00000 -0.00002 -0.00002 1.90547 A25 1.92140 0.00001 0.00000 0.00003 0.00003 1.92143 A26 1.93003 -0.00001 0.00000 -0.00002 -0.00002 1.93001 A27 1.93904 0.00000 0.00000 0.00001 0.00001 1.93905 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88112 -0.00000 0.00000 -0.00001 -0.00001 1.88111 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88854 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98741 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00003 -0.00003 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99139 A46 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A47 2.20325 -0.00001 0.00000 -0.00004 -0.00004 2.20322 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11122 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09756 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10001 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11071 A64 2.08071 0.00001 0.00000 0.00002 0.00002 2.08072 A65 2.09177 -0.00001 0.00000 -0.00004 -0.00004 2.09173 A66 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13640 A68 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 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-0.00002 -0.01029 D11 -3.13407 -0.00001 0.00000 -0.00002 -0.00002 -3.13408 D12 -3.04832 0.00005 0.00000 0.00015 0.00015 -3.04817 D13 0.11107 0.00005 0.00000 0.00015 0.00015 0.11122 D14 -1.41085 0.00010 0.00000 0.00031 0.00031 -1.41054 D15 2.73577 0.00010 0.00000 0.00032 0.00032 2.73609 D16 0.69653 0.00010 0.00000 0.00032 0.00032 0.69685 D17 1.61627 0.00004 0.00000 0.00012 0.00012 1.61639 D18 -0.52030 0.00004 0.00000 0.00013 0.00013 -0.52017 D19 -2.55954 0.00004 0.00000 0.00013 0.00013 -2.55940 D20 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D21 3.12800 -0.00000 0.00000 -0.00002 -0.00002 3.12798 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13363 D24 0.00709 0.00000 0.00000 0.00001 0.00001 0.00710 D25 3.12990 0.00000 0.00000 0.00001 0.00001 3.12991 D26 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D27 3.14054 0.00000 0.00000 0.00001 0.00001 3.14056 D28 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D29 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D30 1.14313 0.00011 0.00000 0.00036 0.00036 1.14349 D31 -3.02643 0.00011 0.00000 0.00036 0.00036 -3.02606 D32 -0.90467 0.00011 0.00000 0.00035 0.00035 -0.90432 D33 -3.03328 0.00010 0.00000 0.00033 0.00033 -3.03295 D34 -0.91965 0.00010 0.00000 0.00033 0.00033 -0.91931 D35 1.20212 0.00010 0.00000 0.00032 0.00032 1.20243 D36 -0.94885 0.00010 0.00000 0.00032 0.00032 -0.94853 D37 1.16479 0.00010 0.00000 0.00032 0.00032 1.16511 D38 -2.99664 0.00009 0.00000 0.00030 0.00030 -2.99633 D39 -1.00617 0.00001 0.00000 0.00002 0.00002 -1.00615 D40 1.13282 0.00001 0.00000 0.00003 0.00003 1.13285 D41 -3.09139 0.00001 0.00000 0.00002 0.00002 -3.09137 D42 -3.11263 0.00001 0.00000 0.00003 0.00003 -3.11260 D43 -0.97364 0.00001 0.00000 0.00003 0.00003 -0.97361 D44 1.08533 0.00001 0.00000 0.00003 0.00003 1.08536 D45 1.05403 0.00000 0.00000 0.00001 0.00001 1.05404 D46 -3.09017 0.00001 0.00000 0.00002 0.00002 -3.09015 D47 -1.03119 0.00000 0.00000 0.00001 0.00001 -1.03118 D48 -0.00397 0.00004 0.00000 0.00011 0.00011 -0.00386 D49 -3.11334 0.00003 0.00000 0.00010 0.00010 -3.11324 D50 2.07459 0.00004 0.00000 0.00013 0.00013 2.07472 D51 -1.03478 0.00004 0.00000 0.00012 0.00012 -1.03466 D52 -2.10152 0.00004 0.00000 0.00012 0.00012 -2.10140 D53 1.07229 0.00003 0.00000 0.00011 0.00011 1.07240 D54 1.01916 0.00001 0.00000 0.00002 0.00002 1.01918 D55 3.11556 0.00001 0.00000 0.00002 0.00002 3.11558 D56 -1.07385 0.00001 0.00000 0.00002 0.00002 -1.07382 D57 -1.12145 0.00000 0.00000 0.00000 0.00000 -1.12144 D58 0.97496 0.00000 0.00000 0.00000 0.00000 0.97496 D59 3.06874 0.00000 0.00000 0.00000 0.00000 3.06874 D60 3.09058 0.00000 0.00000 0.00001 0.00001 3.09059 D61 -1.09620 0.00000 0.00000 0.00001 0.00001 -1.09619 D62 0.99758 0.00000 0.00000 0.00001 0.00001 0.99759 D63 2.27195 0.00002 0.00000 0.00008 0.00008 2.27203 D64 -0.87348 0.00002 0.00000 0.00006 0.00006 -0.87342 D65 -1.86313 0.00003 0.00000 0.00009 0.00009 -1.86304 D66 1.27463 0.00002 0.00000 0.00007 0.00007 1.27470 D67 0.21755 0.00003 0.00000 0.00009 0.00009 0.21763 D68 -2.92789 0.00002 0.00000 0.00007 0.00007 -2.92782 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D71 3.11552 0.00000 0.00000 0.00001 0.00001 3.11553 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01724 D73 3.00833 0.00000 0.00000 0.00001 0.00001 3.00833 D74 -0.13402 0.00000 0.00000 0.00001 0.00001 -0.13401 D75 -0.14254 0.00000 0.00000 0.00001 0.00001 -0.14253 D76 2.99830 0.00000 0.00000 0.00002 0.00002 2.99832 D77 3.13661 0.00000 0.00000 0.00001 0.00001 3.13662 D78 -0.01584 0.00000 0.00000 0.00000 0.00000 -0.01584 D79 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D80 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D81 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13803 D82 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D83 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00278 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-0.00000 0.00000 -0.00001 -0.00001 -0.00552 D104 3.13352 -0.00000 0.00000 -0.00001 -0.00001 3.13351 D105 -0.00041 0.00001 0.00000 0.00004 0.00004 -0.00037 D106 3.11648 0.00000 0.00000 0.00002 0.00002 3.11649 D107 -3.11088 0.00001 0.00000 0.00003 0.00003 -3.11085 D108 0.00601 0.00000 0.00000 0.00001 0.00001 0.00601 D109 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D110 0.00128 0.00000 0.00000 0.00000 0.00000 0.00129 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D113 -3.13766 0.00000 0.00000 0.00001 0.00001 -3.13766 D114 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00282 0.00000 0.00000 0.00000 0.00000 0.00283 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00244 -0.00000 0.00000 -0.00001 -0.00001 -0.00245 D118 3.13393 -0.00000 0.00000 -0.00001 -0.00001 3.13392 D119 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00423 -0.00000 0.00000 -0.00001 -0.00001 -0.00423 D121 3.11519 -0.00001 0.00000 -0.00002 -0.00002 3.11516 D122 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D123 -0.02130 -0.00001 0.00000 -0.00002 -0.00002 -0.02132 D124 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031879 0.000006 NO RMS Displacement 0.003164 0.000004 NO Predicted change in Energy=-8.233479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898335 8.113754 6.742470 2 9 0 -1.878265 10.885795 2.942946 3 9 0 2.409572 9.402331 -0.036500 4 8 0 1.160932 8.355789 4.470094 5 7 0 1.095481 11.268580 4.971521 6 7 0 2.335589 11.023908 5.470006 7 7 0 2.345666 12.884454 4.158336 8 7 0 -0.469604 7.313025 6.522994 9 7 0 3.574573 3.998951 12.055174 10 6 0 3.036800 12.023673 4.951743 11 6 0 1.126925 12.369539 4.192527 12 6 0 -0.003595 10.354103 5.191170 13 6 0 0.022193 9.148382 4.216554 14 6 0 -1.281027 8.306272 4.406954 15 6 0 -1.282433 7.080768 3.493946 16 6 0 -1.425941 7.885259 5.839541 17 6 0 -2.153551 7.391073 8.104272 18 6 0 -0.858765 7.028411 7.814990 19 6 0 2.828728 4.508991 11.343956 20 6 0 0.084403 6.384829 8.730418 21 6 0 -0.218251 6.223523 10.092350 22 6 0 0.674596 5.609189 10.951961 23 6 0 1.905566 5.140018 10.463895 24 6 0 2.221142 5.298405 9.105482 25 6 0 1.318252 5.913599 8.254759 26 6 0 0.136792 9.638586 2.782624 27 6 0 1.233848 9.283370 1.995885 28 6 0 1.338744 9.762891 0.699165 29 6 0 0.387395 10.597670 0.132867 30 6 0 -0.708263 10.963382 0.907548 31 6 0 -0.810803 10.483322 2.203028 32 1 0 4.090922 12.136749 5.165512 33 1 0 0.245908 12.754236 3.696229 34 1 0 0.999399 7.908674 5.320759 35 1 0 -2.131814 8.944723 4.150544 36 1 0 -2.704913 7.260901 9.024302 37 1 0 -1.159186 6.591281 10.489110 38 1 0 0.431053 5.492009 12.002401 39 1 0 3.171031 4.936187 8.726918 40 1 0 1.560098 6.030431 7.204018 41 1 0 1.999859 8.636082 2.403487 42 1 0 0.504802 10.952487 -0.884374 43 1 0 -1.480367 11.619006 0.521631 44 1 0 -0.932555 10.918107 5.084697 45 1 0 0.063445 9.990721 6.219240 46 1 0 -0.410837 6.454358 3.698119 47 1 0 -2.183073 6.483212 3.651015 48 1 0 -1.251494 7.382002 2.443677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812602 0.000000 3 F 8.705672 5.428011 0.000000 4 O 4.658317 4.239084 4.792050 0.000000 5 N 5.388853 3.620056 5.503635 2.956360 0.000000 6 N 6.122264 4.915452 5.740783 3.081964 1.358757 7 N 7.545652 4.828395 5.452148 4.691439 2.198928 8 N 2.566724 5.250310 7.462025 2.821418 4.528020 9 N 9.330325 12.656807 13.295199 9.074201 10.448518 10 C 7.329392 5.430275 5.669869 4.147799 2.083093 11 C 6.388789 3.576886 5.322986 4.023480 1.349049 12 C 3.975577 2.975163 5.835904 2.422670 1.446541 13 C 3.997523 2.872703 4.883906 1.410395 2.493424 14 C 2.847347 3.025550 5.879298 2.443277 3.839504 15 C 3.772414 3.890610 5.611114 2.923795 5.037407 16 C 1.742250 4.195006 7.179173 2.964573 4.307886 17 C 1.712156 6.239243 9.546697 5.012357 5.950243 18 C 2.547178 6.297270 8.829690 4.126674 5.466573 19 C 8.183352 11.549735 12.394969 8.051669 9.450085 20 C 3.979679 7.589834 9.558795 4.816010 6.245206 21 C 4.688020 8.695195 10.936356 6.169154 7.307624 22 C 6.062879 9.924918 11.753482 7.056552 8.244483 23 C 6.765322 10.192939 11.343704 6.842610 8.269321 24 C 6.302306 9.273667 10.022651 5.653181 7.348450 25 C 4.990722 7.947064 9.061303 4.506965 6.285308 26 C 5.217038 2.375223 3.628885 2.354143 2.892618 27 C 6.401015 3.626284 2.350972 2.643376 3.579750 28 C 7.562673 4.079781 1.348287 4.028829 4.536442 29 C 7.787985 3.621157 2.355147 4.943272 4.935999 30 C 6.852963 2.348993 3.612340 4.794285 4.456738 31 C 5.529844 1.359757 4.068764 3.681539 3.451826 32 H 8.217116 6.491215 6.112684 4.833643 3.124743 33 H 6.379648 2.927562 5.463513 4.558780 2.134319 34 H 4.153992 4.774745 5.737580 0.974492 3.379373 35 H 2.827745 2.300075 6.193943 3.360229 4.060757 36 H 2.443671 7.127840 10.622702 6.073248 6.850511 37 H 4.402258 8.712320 11.464139 6.687674 7.576571 38 H 6.754647 10.793498 12.811724 8.091329 9.123787 39 H 7.132473 9.713267 9.865280 5.818481 7.649190 40 H 4.942761 7.318035 8.032211 3.611227 5.712978 41 H 6.564442 4.515758 2.590085 2.247939 3.787181 42 H 8.820912 4.509083 2.598080 5.986959 5.894092 43 H 7.279853 2.560993 4.511850 5.763282 5.153573 44 H 3.804851 2.341476 6.300321 3.365397 2.061206 45 H 3.545267 3.912224 6.707070 2.633817 2.062721 46 H 4.267237 4.728770 5.531061 2.584927 5.202622 47 H 3.567543 4.469564 6.573538 3.919158 5.949150 48 H 4.661241 3.594257 4.861729 3.297640 5.196516 6 7 8 9 10 6 N 0.000000 7 N 2.276447 0.000000 8 N 4.769543 6.675191 0.000000 9 N 9.708221 11.950834 7.612060 0.000000 10 C 1.326583 1.359451 6.078972 10.730522 0.000000 11 C 2.214395 1.323494 5.792091 11.742187 2.084144 12 C 2.449116 3.603949 3.352473 10.015278 3.476893 13 C 3.231183 4.400017 2.988322 10.028959 4.230326 14 C 4.647100 5.845893 2.474384 10.031208 5.723591 15 C 5.704669 6.876575 3.144800 10.314200 6.724080 16 C 4.912920 6.484090 1.307341 8.873704 6.150667 17 C 6.347380 8.123460 2.311322 7.741287 7.638008 18 C 5.627331 7.611356 1.379023 6.841876 6.951709 19 C 8.785820 11.046034 6.479450 1.149894 9.867833 20 C 6.100752 8.262104 2.457883 5.378448 7.402134 21 C 7.136656 9.281929 3.740387 4.815279 8.406125 22 C 7.882253 10.093329 4.881393 3.495685 9.095506 23 C 7.729425 9.996502 5.088623 2.572895 8.890906 24 C 6.783153 9.057477 4.238873 3.495861 7.946576 25 C 5.908053 8.150405 2.855491 4.816639 7.155161 26 C 3.738429 4.160213 4.445933 11.384376 4.336331 27 C 4.038913 4.345128 5.222904 11.601438 4.415540 28 C 5.034361 4.766960 6.571831 12.929845 5.106755 29 C 5.697560 5.026789 7.235819 13.994378 5.681056 30 C 5.484954 4.856400 6.701888 13.824455 5.612952 31 C 4.567840 4.421760 5.369294 12.583457 4.973144 32 H 2.100553 2.149276 6.775652 10.675103 1.081506 33 H 3.241463 2.153945 6.173276 12.554162 3.146286 34 H 3.392987 5.284132 1.989506 8.201817 4.606560 35 H 5.101146 5.964006 3.324741 10.931911 6.069302 36 H 7.224950 8.989456 3.354976 7.697950 8.499235 37 H 7.553347 9.589928 4.089806 5.619716 8.819275 38 H 8.769342 10.947298 5.843901 3.480477 9.958129 39 H 6.954551 9.204788 4.874511 3.481170 8.031340 40 H 5.342565 7.541282 2.495702 5.631939 6.570566 41 H 3.901020 4.609527 4.981874 10.823020 4.364015 42 H 6.613246 5.705278 8.310491 15.006900 6.451257 43 H 6.277108 5.428214 7.455165 14.718705 6.339909 44 H 3.292480 3.933370 3.908918 10.806316 4.122588 45 H 2.606044 4.222505 2.747083 9.071244 3.818413 46 H 5.618116 7.011152 2.953081 9.578773 6.668962 47 H 6.659200 7.857655 3.445698 10.485796 7.722413 48 H 5.940481 6.793865 4.154148 11.274610 6.798895 11 12 13 14 15 11 C 0.000000 12 C 2.517409 0.000000 13 C 3.405417 1.550582 0.000000 14 C 4.728039 2.537802 1.563260 0.000000 15 C 5.853556 3.902655 2.549360 1.528216 0.000000 16 C 5.416507 2.922096 2.515285 1.500186 2.483872 17 C 7.130806 4.678464 4.789191 3.907563 4.702153 18 C 6.752249 4.321571 4.268385 3.664143 4.342080 19 C 10.762309 8.946740 8.955470 8.912431 9.227044 20 C 7.582615 5.318754 5.293020 4.924295 5.456483 21 C 8.625018 6.413216 6.567922 6.147444 6.738419 22 C 9.570626 7.494055 7.636572 7.344102 7.849681 23 C 9.602204 7.657232 7.657894 7.540960 7.906329 24 C 8.679595 6.769886 6.599948 6.587003 6.851364 25 C 7.630040 5.554362 5.333919 5.223671 5.548981 26 C 3.228978 2.516499 1.519733 2.534505 3.010417 27 C 3.789605 3.589927 2.533318 3.618365 3.664329 28 C 4.363836 4.725412 3.805648 4.767876 4.677088 29 C 4.490798 5.079235 4.348599 5.128544 5.143324 30 C 4.016999 4.383742 3.844127 4.431042 4.700406 31 C 3.357188 3.097947 2.555433 3.133361 3.669643 32 H 3.128285 4.465820 5.136674 6.641219 7.565052 33 H 1.081893 2.838616 3.650064 4.756158 5.879199 34 H 4.603096 2.646301 1.926415 2.488667 3.037998 35 H 4.727633 2.756551 2.164620 1.094169 2.151022 36 H 8.007947 5.617643 5.840730 4.943698 5.713207 37 H 8.846555 6.600181 6.876000 6.320495 7.013352 38 H 10.429707 8.379841 8.611367 8.279016 8.823491 39 H 8.943925 7.206495 6.928286 7.059772 7.198372 40 H 7.031430 5.019047 4.583854 4.590753 4.790389 41 H 4.231002 3.838827 2.731451 3.858350 3.792300 42 H 5.307541 6.126072 5.432050 6.179789 6.111800 43 H 4.564729 5.058205 4.691922 5.109763 5.428576 44 H 2.672842 1.091973 2.190238 2.720744 4.168701 45 H 3.301110 1.092459 2.173014 2.815911 4.207902 46 H 6.131764 4.195600 2.777419 2.165471 1.092591 47 H 6.774818 4.701701 3.505161 2.169949 1.092198 48 H 5.795764 4.235488 2.808108 2.170163 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429535 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733044 6.604927 5.691984 0.000000 20 C 3.590208 2.532395 1.463479 4.228554 0.000000 21 C 4.722951 3.010152 2.498894 3.713518 1.404450 22 C 5.977423 4.391225 3.769081 2.450385 2.425943 23 C 6.326131 5.206870 4.268987 1.423001 2.805554 24 C 5.537092 4.951728 3.760866 2.450123 2.426240 25 C 4.153471 3.776108 2.485077 3.714512 1.403813 26 C 3.855001 6.214252 5.755768 10.337102 6.779818 27 C 4.878820 7.236549 6.582238 10.617192 7.421367 28 C 6.131269 8.523923 7.933562 11.963908 8.802596 29 C 6.573545 8.960021 8.561983 12.989251 9.579025 30 C 5.857855 8.163522 7.951063 12.770595 9.098833 31 C 4.511381 6.796298 6.590360 11.510664 7.759243 32 H 6.997518 8.375631 7.590406 9.896919 7.864180 33 H 5.576361 7.345186 7.139298 11.538750 8.120251 34 H 2.480314 4.237564 3.232464 7.154243 3.845139 35 H 2.115049 4.248090 4.326785 9.799381 5.695605 36 H 3.488308 1.080463 2.219177 6.601135 2.938393 37 H 4.833635 2.704788 2.726215 4.579318 2.163824 38 H 6.867089 5.047973 4.643121 2.673709 3.409277 39 H 6.177873 5.896212 4.631227 2.673678 3.409669 40 H 3.770757 4.056229 2.687033 4.589476 2.152479 41 H 4.909818 7.162389 6.327772 9.881897 6.983349 42 H 7.638501 10.027276 9.640365 14.016110 10.652908 43 H 6.498000 8.707758 8.640200 13.647100 9.860492 44 H 3.164077 4.800899 4.752860 9.716087 5.905598 45 H 2.606801 3.902126 3.488865 7.997429 4.394191 46 H 2.768322 4.829977 4.180766 8.528661 5.057087 47 H 2.707145 4.544952 4.403376 9.391328 5.563403 48 H 3.437382 5.732027 5.397247 10.203792 6.504005 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789335 2.428555 1.403553 0.000000 25 C 2.415292 2.789598 2.413223 1.384702 0.000000 26 C 8.075940 9.124875 9.075660 7.947340 6.724258 27 C 8.776332 9.696580 9.451231 8.209814 7.108867 28 C 10.157918 11.082156 10.818604 9.559102 8.479651 29 C 10.894553 11.917224 11.782231 10.580768 9.421898 30 C 10.347317 11.466033 11.492060 10.386505 9.142680 31 C 8.985456 10.124595 10.206444 9.149859 7.876465 32 H 8.820938 9.368208 9.044495 8.110634 7.480558 33 H 9.152924 10.192208 10.321438 9.420773 8.290020 34 H 5.204852 6.091269 5.910875 4.757130 3.562352 35 H 6.809678 8.078428 8.404440 7.536263 6.159160 36 H 2.898339 4.226712 5.275138 5.303206 4.311992 37 H 1.085368 2.131077 3.391092 3.874606 3.404302 38 H 2.145926 1.084651 2.159881 3.410871 3.874232 39 H 3.874128 3.411149 2.158712 1.084805 2.147337 40 H 3.397392 3.874098 3.396907 2.142056 1.084526 41 H 8.358174 9.164868 8.786440 7.490379 6.489522 42 H 11.973904 12.987628 12.826930 11.606536 10.467849 43 H 11.059062 12.229209 12.340602 11.284222 10.009257 44 H 6.901155 8.074176 8.389101 7.595627 6.337234 45 H 5.410372 6.478424 6.703718 5.916407 4.726607 46 H 6.401295 7.383137 7.271103 6.123978 4.903585 47 H 6.739345 7.888853 8.058317 7.109999 5.811901 48 H 7.804606 8.901887 8.906033 7.796167 6.521387 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386517 0.000000 29 C 2.829109 2.432017 1.386584 0.000000 30 C 2.446449 2.789035 2.382193 1.390807 0.000000 31 C 1.395509 2.379788 2.720511 2.394644 1.385366 32 H 5.249202 5.133339 5.758293 6.435246 6.522210 33 H 3.248670 3.989248 4.373194 4.167535 3.448818 34 H 3.190426 3.605488 4.991234 5.875328 5.632387 35 H 2.738471 4.010601 4.962479 5.021990 4.076580 36 H 7.258596 8.306796 9.587441 9.987693 9.142028 37 H 8.387822 9.225444 10.589702 11.211371 10.541581 38 H 10.113604 10.730762 12.117239 12.921127 12.422952 39 H 8.164177 8.243632 9.544588 10.661085 10.607476 40 H 5.881608 6.149203 7.502891 8.499182 8.314145 41 H 2.149367 1.082541 2.147437 3.406404 3.871445 42 H 3.912626 3.407837 2.148998 1.083724 2.163939 43 H 3.413116 3.872414 3.379952 2.163978 1.083937 44 H 2.842572 4.111742 5.072102 5.134742 4.183412 45 H 3.455388 4.439246 5.670055 6.125134 5.454876 46 H 3.358175 3.688618 4.795952 5.524060 5.311031 47 H 4.011515 4.717593 5.645609 5.992782 5.456518 48 H 2.671028 3.161114 3.926995 4.285595 3.934600 31 32 33 34 35 31 C 0.000000 32 H 5.961295 0.000000 33 H 2.916048 4.162236 0.000000 34 H 4.430112 5.240060 5.165880 0.000000 35 H 2.811615 7.066940 4.513575 3.499614 0.000000 36 H 7.778267 9.211271 8.201977 5.278045 5.188180 37 H 9.161251 9.308950 9.278983 5.753856 6.830967 38 H 11.067210 10.212260 11.034795 7.127947 8.952160 39 H 9.443879 8.085660 9.746079 5.015334 8.070423 40 H 7.103472 6.917203 7.696832 2.718243 5.607764 41 H 3.369317 4.925037 4.659046 3.168678 4.496464 42 H 3.388655 7.131889 4.929021 6.929149 6.027708 43 H 2.136631 7.271379 3.787723 6.553430 4.554688 44 H 2.916827 5.169811 2.586115 3.583972 2.491005 45 H 4.139677 4.683625 3.746450 2.453202 3.192613 46 H 4.315996 7.396529 6.334018 2.595528 3.060779 47 H 4.469974 8.580162 6.725156 3.866279 2.512208 48 H 3.141705 7.652281 5.715943 3.690732 2.475976 36 37 38 39 40 36 H 0.000000 37 H 2.232336 0.000000 38 H 4.672508 2.455058 0.000000 39 H 6.326092 4.959378 4.306414 0.000000 40 H 4.797687 4.301265 4.958741 2.472185 0.000000 41 H 8.237790 8.918412 10.221814 7.419342 5.479773 42 H 11.050427 12.294109 13.996115 11.648243 9.526929 43 H 9.632653 11.168340 13.153011 11.559512 9.226641 44 H 5.660114 6.926793 8.896999 8.117176 5.881685 45 H 4.794174 5.593104 7.336109 6.441572 4.346684 46 H 5.855042 6.833471 8.402142 6.357943 4.044209 47 H 5.454295 6.915169 8.806917 7.538203 5.180750 48 H 6.740306 8.084723 9.887985 8.063489 5.691453 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954916 2.522300 0.000000 44 H 4.582093 6.139787 4.648971 0.000000 45 H 4.488286 7.181999 6.123513 1.771792 0.000000 46 H 3.499636 6.486201 6.156912 4.703174 4.368852 47 H 4.867041 6.911500 6.055016 4.825715 4.893387 48 H 3.485058 5.187375 4.658203 4.425014 4.773820 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401732 0.0702821 0.0646846 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5282408181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000520 0.000204 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000016 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2378 2208. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2315 856. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903910 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009264 -0.000000575 -0.000064789 2 9 0.000006348 0.000014713 0.000006686 3 9 -0.000000940 -0.000001393 -0.000002984 4 8 -0.000051682 -0.000056475 0.000067345 5 7 -0.000121316 0.000173423 0.000104075 6 7 0.000031560 -0.000063539 -0.000115425 7 7 0.000006685 -0.000008543 -0.000012062 8 7 0.000000592 0.000030594 0.000026873 9 7 0.030575200 -0.020906890 0.029131849 10 6 0.000004340 -0.000009825 -0.000019510 11 6 -0.000008321 0.000011091 0.000008758 12 6 0.000011310 -0.000055395 -0.000064101 13 6 0.000019987 -0.000021921 0.000002116 14 6 -0.000036914 0.000016362 -0.000085491 15 6 -0.000016384 0.000005122 0.000000589 16 6 -0.000049194 0.000042621 -0.000011303 17 6 0.000051427 -0.000023707 0.000001056 18 6 -0.000076064 0.000024475 -0.000009698 19 6 -0.029739028 0.020340532 -0.028342780 20 6 0.000133488 -0.000082157 0.000115443 21 6 -0.000088788 0.000095914 -0.000228782 22 6 0.000598172 -0.000235334 -0.000198868 23 6 -0.001012945 0.000697349 -0.000984408 24 6 -0.000122465 -0.000091172 0.000661652 25 6 -0.000219172 0.000118873 -0.000070430 26 6 0.000114371 0.000009870 0.000015780 27 6 -0.000025513 -0.000037514 -0.000016733 28 6 -0.000005396 -0.000000051 0.000000071 29 6 -0.000001473 -0.000001162 -0.000001010 30 6 -0.000005163 -0.000001502 0.000000188 31 6 0.000014749 0.000018841 0.000005461 32 1 -0.000000255 0.000001907 0.000000215 33 1 -0.000007408 0.000008730 0.000018904 34 1 -0.000005915 0.000002872 0.000015782 35 1 0.000009589 0.000016563 0.000001492 36 1 0.000007703 0.000000760 -0.000000474 37 1 -0.000019247 0.000014218 -0.000017682 38 1 0.000001535 -0.000004723 0.000023946 39 1 0.000023380 -0.000009179 -0.000005431 40 1 -0.000018151 0.000011104 -0.000014982 41 1 0.000001458 0.000004478 0.000002021 42 1 -0.000003463 -0.000001015 -0.000000686 43 1 -0.000001453 0.000001485 0.000001069 44 1 -0.000066191 -0.000102470 0.000042996 45 1 0.000103191 0.000055501 0.000012668 46 1 -0.000004117 -0.000004039 0.000005227 47 1 -0.000004807 0.000003711 -0.000001679 48 1 0.000005946 -0.000002527 -0.000002952 ------------------------------------------------------------------- Cartesian Forces: Max 0.030575200 RMS 0.005480907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122208 RMS 0.002924054 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 -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314942 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56957 0.00000 0.00000 0.00000 0.00000 2.56957 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66526 -0.00000 0.00000 -0.00000 -0.00000 2.66526 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R9 2.73357 0.00000 0.00000 0.00000 0.00000 2.73357 R10 2.50688 0.00000 0.00000 0.00000 0.00000 2.50688 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50104 0.00000 0.00000 0.00000 0.00000 2.50104 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93018 0.00000 0.00000 0.00000 0.00000 2.93018 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83494 0.00000 0.00000 0.00000 0.00000 2.83494 R25 2.06768 0.00000 0.00000 0.00000 0.00000 2.06768 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85556 -0.00001 0.00000 -0.00001 -0.00001 1.85554 A3 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A4 2.12223 0.00001 0.00000 0.00001 0.00001 2.12224 A5 2.24122 -0.00001 0.00000 -0.00001 -0.00001 2.24120 A6 1.77562 0.00000 0.00000 0.00000 0.00000 1.77562 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13660 -0.00001 0.00000 -0.00001 -0.00001 2.13660 A14 2.21390 0.00000 0.00000 0.00000 0.00000 2.21391 A15 1.96438 0.00001 0.00000 0.00001 0.00001 1.96439 A16 1.88078 -0.00001 0.00000 -0.00001 -0.00001 1.88077 A17 1.88236 0.00001 0.00000 0.00001 0.00001 1.88238 A18 1.93316 0.00000 0.00000 0.00000 0.00000 1.93316 A19 1.90904 -0.00001 0.00000 -0.00001 -0.00001 1.90903 A20 1.89206 -0.00000 0.00000 -0.00000 -0.00000 1.89206 A21 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A22 1.92673 -0.00000 0.00000 -0.00001 -0.00001 1.92673 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90547 -0.00001 0.00000 -0.00001 -0.00001 1.90546 A25 1.92143 0.00001 0.00000 0.00001 0.00001 1.92144 A26 1.93001 0.00001 0.00000 0.00001 0.00001 1.93002 A27 1.93905 0.00000 0.00000 0.00001 0.00001 1.93905 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88111 0.00000 0.00000 0.00000 0.00000 1.88111 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10150 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99139 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08855 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20322 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09756 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11071 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09173 0.00003 0.00000 0.00004 0.00004 2.09177 A66 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10476 A67 2.13640 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08266 0.00000 0.00000 0.00000 0.00000 2.08266 A81 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A82 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 A83 2.15063 0.00000 0.00000 0.00000 0.00000 2.15063 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.13798 -0.00001 0.00000 -0.00001 -0.00001 3.13797 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D4 -3.12091 -0.00000 0.00000 -0.00000 -0.00000 -3.12091 D5 1.24466 -0.00001 0.00000 -0.00001 -0.00001 1.24465 D6 -0.85611 0.00000 0.00000 0.00000 0.00000 -0.85611 D7 -2.95576 -0.00000 0.00000 -0.00000 -0.00000 -2.95577 D8 0.00835 0.00001 0.00000 0.00001 0.00001 0.00836 D9 3.05457 -0.00004 0.00000 -0.00005 -0.00005 3.05452 D10 -0.01029 -0.00001 0.00000 -0.00001 -0.00001 -0.01030 D11 -3.13408 -0.00001 0.00000 -0.00001 -0.00001 -3.13409 D12 -3.04817 0.00004 0.00000 0.00005 0.00005 -3.04813 D13 0.11122 0.00005 0.00000 0.00005 0.00005 0.11127 D14 -1.41054 0.00010 0.00000 0.00010 0.00010 -1.41044 D15 2.73609 0.00010 0.00000 0.00010 0.00010 2.73619 D16 0.69685 0.00010 0.00000 0.00010 0.00010 0.69695 D17 1.61639 0.00004 0.00000 0.00004 0.00004 1.61643 D18 -0.52017 0.00004 0.00000 0.00004 0.00004 -0.52012 D19 -2.55940 0.00004 0.00000 0.00004 0.00004 -2.55936 D20 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D21 3.12798 -0.00000 0.00000 -0.00001 -0.00001 3.12798 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13362 D24 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D25 3.12991 0.00000 0.00000 0.00000 0.00000 3.12991 D26 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D27 3.14056 0.00001 0.00000 0.00001 0.00001 3.14056 D28 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D29 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D30 1.14349 0.00012 0.00000 0.00012 0.00012 1.14361 D31 -3.02606 0.00011 0.00000 0.00011 0.00011 -3.02595 D32 -0.90432 0.00011 0.00000 0.00012 0.00012 -0.90420 D33 -3.03295 0.00011 0.00000 0.00011 0.00011 -3.03283 D34 -0.91931 0.00010 0.00000 0.00010 0.00010 -0.91921 D35 1.20243 0.00010 0.00000 0.00011 0.00011 1.20254 D36 -0.94853 0.00010 0.00000 0.00011 0.00011 -0.94842 D37 1.16511 0.00009 0.00000 0.00010 0.00010 1.16520 D38 -2.99633 0.00010 0.00000 0.00010 0.00010 -2.99623 D39 -1.00615 0.00000 0.00000 0.00000 0.00000 -1.00615 D40 1.13285 0.00001 0.00000 0.00001 0.00001 1.13285 D41 -3.09137 0.00000 0.00000 0.00000 0.00000 -3.09137 D42 -3.11260 0.00001 0.00000 0.00001 0.00001 -3.11260 D43 -0.97361 0.00001 0.00000 0.00001 0.00001 -0.97360 D44 1.08536 0.00001 0.00000 0.00001 0.00001 1.08537 D45 1.05404 0.00000 0.00000 0.00000 0.00000 1.05404 D46 -3.09015 0.00000 0.00000 0.00000 0.00000 -3.09015 D47 -1.03118 0.00000 0.00000 0.00000 0.00000 -1.03118 D48 -0.00386 0.00003 0.00000 0.00004 0.00004 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0.00003 0.21766 D68 -2.92782 0.00002 0.00000 0.00002 0.00002 -2.92779 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D70 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D71 3.11553 0.00000 0.00000 0.00000 0.00000 3.11553 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01724 D73 3.00833 -0.00000 0.00000 -0.00000 -0.00000 3.00833 D74 -0.13401 -0.00000 0.00000 -0.00000 -0.00000 -0.13401 D75 -0.14253 0.00000 0.00000 0.00000 0.00000 -0.14253 D76 2.99832 -0.00000 0.00000 -0.00000 -0.00000 2.99832 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.01584 0.00000 0.00000 0.00000 0.00000 -0.01584 D79 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D80 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D81 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13802 D82 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D83 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D94 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D95 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11660 -0.00001 0.00000 -0.00001 -0.00001 -3.11661 D102 0.02243 -0.00001 0.00000 -0.00001 -0.00001 0.02243 D103 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D104 3.13351 -0.00000 0.00000 -0.00000 -0.00000 3.13351 D105 -0.00037 0.00001 0.00000 0.00001 0.00001 -0.00035 D106 3.11649 0.00001 0.00000 0.00001 0.00001 3.11650 D107 -3.11085 0.00001 0.00000 0.00001 0.00001 -3.11084 D108 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D109 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D110 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13773 D113 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13765 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D118 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D121 3.11516 -0.00001 0.00000 -0.00001 -0.00001 3.11516 D122 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D123 -0.02132 -0.00001 0.00000 -0.00001 -0.00001 -0.02133 D124 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031512 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.300134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898911 8.114252 6.741828 2 9 0 -1.878197 10.886316 2.942380 3 9 0 2.409733 9.402275 -0.036647 4 8 0 1.160549 8.355939 4.469835 5 7 0 1.095207 11.268828 4.971180 6 7 0 2.335337 11.024099 5.469582 7 7 0 2.345397 12.884699 4.157987 8 7 0 -0.470223 7.313376 6.522583 9 7 0 3.591248 3.986943 12.071812 10 6 0 3.036549 12.023866 4.951322 11 6 0 1.126643 12.369816 4.192225 12 6 0 -0.003878 10.354355 5.190799 13 6 0 0.021911 9.148640 4.216176 14 6 0 -1.281398 8.306650 4.406445 15 6 0 -1.282827 7.081141 3.493444 16 6 0 -1.426479 7.885670 5.839027 17 6 0 -2.154248 7.391516 8.103715 18 6 0 -0.859470 7.028774 7.814563 19 6 0 2.828272 4.508775 11.344238 20 6 0 0.083654 6.385114 8.730093 21 6 0 -0.218983 6.223790 10.091924 22 6 0 0.673951 5.609333 10.951575 23 6 0 1.904706 5.140175 10.463706 24 6 0 2.220258 5.298546 9.105565 25 6 0 1.317439 5.913829 8.254623 26 6 0 0.136708 9.638834 2.782258 27 6 0 1.233795 9.283476 1.995626 28 6 0 1.338879 9.762977 0.698912 29 6 0 0.387692 10.597874 0.132518 30 6 0 -0.707993 10.963732 0.907092 31 6 0 -0.810721 10.483691 2.202565 32 1 0 4.090686 12.136904 5.165038 33 1 0 0.245608 12.754552 3.695991 34 1 0 0.998871 7.908843 5.320491 35 1 0 -2.132104 8.945175 4.149944 36 1 0 -2.705689 7.261381 9.023699 37 1 0 -1.159918 6.591579 10.488681 38 1 0 0.430372 5.492142 12.002019 39 1 0 3.170169 4.936268 8.727078 40 1 0 1.559399 6.030628 7.203898 41 1 0 1.999684 8.636093 2.403306 42 1 0 0.505244 10.952671 -0.884713 43 1 0 -1.479974 11.619457 0.521098 44 1 0 -0.932826 10.918376 5.084307 45 1 0 0.063124 9.990958 6.218865 46 1 0 -0.411310 6.454650 3.697708 47 1 0 -2.183539 6.483671 3.650429 48 1 0 -1.251755 7.382360 2.443172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812692 0.000000 3 F 8.705655 5.428013 0.000000 4 O 4.658281 4.239092 4.792041 0.000000 5 N 5.388834 3.619873 5.503665 2.956440 0.000000 6 N 6.122350 4.915243 5.740593 3.081996 1.358756 7 N 7.545606 4.828042 5.452190 4.691565 2.198930 8 N 2.566709 5.250347 7.461980 2.821370 4.528027 9 N 9.357648 12.683167 13.316778 9.098708 10.472586 10 C 7.329439 5.429972 5.669698 4.147878 2.083095 11 C 6.388692 3.576583 5.323155 4.023608 1.349049 12 C 3.975547 2.975137 5.835937 2.422673 1.446542 13 C 3.997509 2.872715 4.883905 1.410394 2.493431 14 C 2.847346 3.025612 5.879278 2.443267 3.839490 15 C 3.772406 3.890693 5.611079 2.923788 5.037408 16 C 1.742228 4.195055 7.179147 2.964549 4.307879 17 C 1.712193 6.239328 9.546652 5.012293 5.950234 18 C 2.547222 6.297349 8.829649 4.126627 5.466594 19 C 8.184269 11.550545 12.395405 8.052291 9.450804 20 C 3.979800 7.589947 9.558746 4.815979 6.245264 21 C 4.688177 8.695293 10.936218 6.169040 7.307635 22 C 6.063161 9.925080 11.753313 7.056457 8.244542 23 C 6.765519 10.193078 11.343631 6.842616 8.269433 24 C 6.302486 9.273907 10.022801 5.653373 7.348683 25 C 4.990793 7.947179 9.061320 4.507010 6.285412 26 C 5.217043 2.375225 3.628888 2.354142 2.892574 27 C 6.400999 3.626284 2.350974 2.643369 3.579770 28 C 7.562671 4.079781 1.348288 4.028823 4.536434 29 C 7.788012 3.621157 2.355148 4.943268 4.935931 30 C 6.853014 2.348993 3.612341 4.794285 4.456616 31 C 5.529891 1.359757 4.068765 3.681541 3.451700 32 H 8.217205 6.490897 6.112391 4.833705 3.124744 33 H 6.379460 2.927249 5.463862 4.558919 2.134316 34 H 4.153926 4.774755 5.737577 0.974500 3.379467 35 H 2.827771 2.300154 6.193930 3.360222 4.060706 36 H 2.443698 7.127927 10.622657 6.073182 6.850500 37 H 4.402446 8.712483 11.464072 6.687604 7.576613 38 H 6.754938 10.793686 12.811576 8.091248 9.123859 39 H 7.132639 9.713486 9.865412 5.818663 7.649416 40 H 4.942826 7.318150 8.032221 3.611268 5.713077 41 H 6.564399 4.515758 2.590086 2.247927 3.787262 42 H 8.820943 4.509084 2.598080 5.986955 5.894023 43 H 7.279927 2.560992 4.511850 5.763283 5.153419 44 H 3.804731 2.341497 6.300432 3.365395 2.061197 45 H 3.545303 3.912256 6.707052 2.633768 2.062733 46 H 4.267212 4.728841 5.531020 2.584922 5.202657 47 H 3.567534 4.469658 6.573501 3.919150 5.949142 48 H 4.661248 3.594349 4.861692 3.297640 5.196508 6 7 8 9 10 6 N 0.000000 7 N 2.276448 0.000000 8 N 4.769637 6.675228 0.000000 9 N 9.730792 11.972921 7.639021 0.000000 10 C 1.326585 1.359450 6.079065 10.751800 0.000000 11 C 2.214394 1.323495 5.792075 11.765829 2.084143 12 C 2.449123 3.603947 3.352414 10.040778 3.476897 13 C 3.231147 4.400013 2.988294 10.054566 4.230296 14 C 4.647103 5.845845 2.474397 10.057853 5.723570 15 C 5.704661 6.876548 3.144828 10.340168 6.724057 16 C 4.912991 6.484075 1.307362 8.900858 6.150715 17 C 6.347494 8.123462 2.311282 7.768374 7.638103 18 C 5.627464 7.611411 1.379030 6.869192 6.951838 19 C 8.786581 11.046785 6.480294 1.176353 9.868604 20 C 6.100916 8.262217 2.457956 5.405694 7.402312 21 C 7.136775 9.281991 3.740390 4.841622 8.406257 22 C 7.882394 10.093440 4.881482 3.521037 9.095666 23 C 7.729636 9.996697 5.088766 2.600072 8.891155 24 C 6.783477 9.057809 4.239106 3.521156 7.946949 25 C 5.908251 8.150592 2.855596 4.842936 7.155396 26 C 3.738268 4.160118 4.445914 11.409362 4.336161 27 C 4.038754 4.345144 5.222865 11.624989 4.415404 28 C 5.034148 4.766910 6.571798 12.952937 5.106534 29 C 5.697302 5.026588 7.235806 14.018343 5.680736 30 C 5.484690 4.856092 6.701893 13.849550 5.612599 31 C 4.567617 4.421493 5.369301 12.609009 4.972855 32 H 2.100555 2.149275 6.775783 10.694617 1.081507 33 H 3.241460 2.153949 6.173203 12.578500 3.146285 34 H 3.393109 5.284287 1.989434 8.226911 4.606715 35 H 5.101118 5.963886 3.324760 10.958869 6.069227 36 H 7.225077 8.989456 3.354936 7.724270 8.499342 37 H 7.553502 9.590009 4.089817 5.644822 8.819435 38 H 8.769502 10.947422 5.843987 3.501661 9.958308 39 H 6.954848 9.205129 4.874720 3.502253 8.031702 40 H 5.342722 7.541462 2.495796 5.656999 6.570766 41 H 3.900934 4.609672 4.981814 10.845630 4.363998 42 H 6.612973 5.705061 8.310478 15.030514 6.450912 43 H 6.276826 5.427823 7.455183 14.744204 6.339511 44 H 3.292492 3.933350 3.908793 10.832232 4.122588 45 H 2.606099 4.222526 2.747025 9.096859 3.818460 46 H 5.618138 7.011192 2.953100 9.603940 6.668991 47 H 6.659207 7.857610 3.445741 10.511970 7.722396 48 H 5.940425 6.793808 4.154172 11.300188 6.798819 11 12 13 14 15 11 C 0.000000 12 C 2.517401 0.000000 13 C 3.405434 1.550582 0.000000 14 C 4.727988 2.537787 1.563254 0.000000 15 C 5.853539 3.902647 2.549360 1.528217 0.000000 16 C 5.416452 2.922054 2.515267 1.500188 2.483881 17 C 7.130741 4.678417 4.789166 3.907575 4.702160 18 C 6.752237 4.321536 4.268378 3.664186 4.342125 19 C 10.763029 8.947441 8.956186 8.913261 9.227848 20 C 7.582660 5.318754 5.293045 4.924389 5.456576 21 C 8.625010 6.413180 6.567891 6.147496 6.738454 22 C 9.570678 7.494080 7.636586 7.344225 7.849772 23 C 9.602321 7.657279 7.657959 7.541103 7.906470 24 C 8.679848 6.770036 6.600157 6.587262 6.851653 25 C 7.630154 5.554383 5.333990 5.223794 5.549129 26 C 3.228969 2.516507 1.519734 2.534506 3.010425 27 C 3.789726 3.589951 2.533316 3.618347 3.664304 28 C 4.363930 4.725438 3.805648 4.767865 4.677071 29 C 4.490774 5.079255 4.348603 5.128550 5.143333 30 C 4.016847 4.383749 3.844133 4.431066 4.700443 31 C 3.357021 3.097945 2.555439 3.133390 3.669687 32 H 3.128285 4.465825 5.136632 6.641204 7.565025 33 H 1.081893 2.838598 3.650101 4.756083 5.879178 34 H 4.603215 2.646291 1.926410 2.488646 3.037983 35 H 4.727514 2.756540 2.164617 1.094169 2.151020 36 H 8.007872 5.617597 5.840704 4.943706 5.713209 37 H 8.846567 6.600188 6.876016 6.320588 7.013425 38 H 10.429769 8.379882 8.611397 8.279152 8.823595 39 H 8.944190 7.206630 6.928480 7.060014 7.198651 40 H 7.031554 5.019066 4.583923 4.590877 4.790543 41 H 4.231208 3.838855 2.731445 3.858316 3.792250 42 H 5.307517 6.126094 5.432055 6.179796 6.111809 43 H 4.564500 5.058205 4.691929 5.109798 5.428629 44 H 2.672808 1.091973 2.190238 2.720683 4.168660 45 H 3.301107 1.092459 2.173007 2.815937 4.207914 46 H 6.131805 4.195595 2.777421 2.165471 1.092592 47 H 6.774773 4.701686 3.505158 2.169947 1.092198 48 H 5.795747 4.235493 2.808116 2.170168 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429537 0.000000 18 C 2.226772 1.375369 0.000000 19 C 7.733930 6.605807 5.692841 0.000000 20 C 3.590325 2.532469 1.463549 4.229341 0.000000 21 C 4.723032 3.010284 2.498919 3.714206 1.404350 22 C 5.977597 4.391491 3.769222 2.450818 2.425957 23 C 6.326310 5.207034 4.269125 1.423719 2.805622 24 C 5.537343 4.951820 3.760997 2.450526 2.426249 25 C 4.153595 3.776101 2.485093 3.715173 1.403711 26 C 3.854993 6.214244 5.755769 10.337772 6.779841 27 C 4.878796 7.236512 6.582209 10.617753 7.421346 28 C 6.131253 8.523900 7.933542 11.964443 8.802579 29 C 6.573547 8.960033 8.561992 12.989851 9.579044 30 C 5.857872 8.163563 7.951100 12.771283 9.098889 31 C 4.511400 6.796336 6.590399 11.511389 7.759308 32 H 6.997596 8.375782 7.590587 9.897704 7.864413 33 H 5.576243 7.345032 7.139214 11.539440 8.120231 34 H 2.480270 4.237467 3.232391 7.154907 3.845095 35 H 2.115054 4.248135 4.326849 9.800247 5.695723 36 H 3.488303 1.080460 2.219153 6.602004 2.938449 37 H 4.833737 2.704931 2.726227 4.579924 2.163731 38 H 6.867267 5.048233 4.643244 2.673875 3.409269 39 H 6.178106 5.896291 4.631334 2.673794 3.409654 40 H 3.770879 4.056213 2.687031 4.590042 2.152383 41 H 4.909777 7.162318 6.327712 9.882387 6.983288 42 H 7.638503 10.027291 9.640375 14.016687 10.652925 43 H 6.498030 8.707825 8.640256 13.647825 9.860572 44 H 3.163953 4.800775 4.752755 9.716768 5.905544 45 H 2.606805 3.902115 3.488835 7.998113 4.394178 46 H 2.768326 4.829953 4.180784 8.529404 5.057145 47 H 2.707158 4.544975 4.403443 9.392186 5.563530 48 H 3.437394 5.732044 5.397291 10.204562 6.504090 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789064 2.428046 1.403282 0.000000 25 C 2.415024 2.789327 2.413187 1.384831 0.000000 26 C 8.075906 9.124870 9.075703 7.947546 6.724327 27 C 8.776234 9.696483 9.451214 8.209994 7.108908 28 C 10.157827 11.082057 10.818579 9.559277 8.479691 29 C 10.894515 11.917193 11.782243 10.580962 9.421959 30 C 10.347334 11.466080 11.492122 10.386719 9.142763 31 C 8.985483 10.124663 10.206525 9.150080 7.876555 32 H 8.821132 9.368419 9.044810 8.111066 7.480848 33 H 9.152850 10.192210 10.321498 9.420974 8.290081 34 H 5.204724 6.091177 5.910898 4.757333 3.562401 35 H 6.809779 8.078612 8.404609 7.536520 6.159285 36 H 2.898518 4.227047 5.275308 5.303242 4.311952 37 H 1.085377 2.131233 3.391035 3.874343 3.404065 38 H 2.146027 1.084664 2.159618 3.410369 3.873975 39 H 3.873871 3.410647 2.158437 1.084818 2.147428 40 H 3.397153 3.873834 3.396835 2.142198 1.084532 41 H 8.358023 9.164702 8.786382 7.490537 6.489537 42 H 11.973863 12.987588 12.826933 11.606725 10.467906 43 H 11.059115 12.229302 12.340689 11.284445 10.009352 44 H 6.901082 8.074188 8.389108 7.595719 6.337199 45 H 5.410335 6.478448 6.703745 5.916501 4.726584 46 H 6.401272 7.383152 7.271210 6.124266 4.903726 47 H 6.739427 7.889008 8.058503 7.110306 5.812071 48 H 7.804634 8.901960 8.906155 7.796450 6.521526 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386517 0.000000 29 C 2.829112 2.432016 1.386583 0.000000 30 C 2.446451 2.789033 2.382192 1.390807 0.000000 31 C 1.395510 2.379786 2.720510 2.394645 1.385367 32 H 5.248994 5.133132 5.757973 6.434830 6.521791 33 H 3.248764 3.989502 4.373470 4.167708 3.448818 34 H 3.190426 3.605486 4.991233 5.875329 5.632390 35 H 2.738474 4.010588 4.962474 5.022003 4.076611 36 H 7.258588 8.306757 9.587418 9.987708 9.142073 37 H 8.387846 9.225409 10.589680 11.211406 10.541670 38 H 10.113619 10.730685 12.117163 12.921122 12.423026 39 H 8.164368 8.243798 9.544746 10.661258 10.607669 40 H 5.881675 6.149239 7.502926 8.499239 8.314226 41 H 2.149366 1.082541 2.147437 3.406403 3.871444 42 H 3.912629 3.407837 2.148998 1.083724 2.163940 43 H 3.413117 3.872413 3.379951 2.163979 1.083937 44 H 2.842634 4.111824 5.072207 5.134853 4.183507 45 H 3.455383 4.439228 5.670044 6.125138 5.454891 46 H 3.358184 3.688592 4.795932 5.524065 5.311062 47 H 4.011523 4.717568 5.645593 5.992795 5.456563 48 H 2.671045 3.161091 3.926979 4.285609 3.934647 31 32 33 34 35 31 C 0.000000 32 H 5.960969 0.000000 33 H 2.915984 4.162237 0.000000 34 H 4.430116 5.240227 5.165975 0.000000 35 H 2.811650 7.066871 4.513418 3.499596 0.000000 36 H 7.778307 9.211443 8.201802 5.277947 5.188222 37 H 9.161343 9.309170 9.278922 5.753760 6.831116 38 H 11.067302 10.212495 11.034802 7.127865 8.952363 39 H 9.444081 8.086077 9.746305 5.015533 8.070662 40 H 7.103561 6.917439 7.696923 2.718291 5.607889 41 H 3.369316 4.924949 4.659348 3.168673 4.496438 42 H 3.388656 7.131430 4.929202 6.929150 6.027722 43 H 2.136631 7.270913 3.787613 6.553434 4.554732 44 H 2.916899 5.169816 2.586053 3.583926 2.490949 45 H 4.139693 4.683683 3.746418 2.453141 3.192667 46 H 4.316034 7.396555 6.334059 2.595518 3.060778 47 H 4.470022 8.580150 6.725086 3.866259 2.512202 48 H 3.141760 7.652183 5.715951 3.690727 2.475980 36 37 38 39 40 36 H 0.000000 37 H 2.232535 0.000000 38 H 4.672844 2.455194 0.000000 39 H 6.326124 4.959129 4.305894 0.000000 40 H 4.797646 4.301064 4.958491 2.472302 0.000000 41 H 8.237717 8.918319 10.221666 7.419490 5.479780 42 H 11.050446 12.294145 13.996101 11.648410 9.526982 43 H 9.632727 11.168469 13.153135 11.559712 9.226734 44 H 5.659988 6.926760 8.897026 8.117264 5.881661 45 H 4.794164 5.593116 7.336149 6.441642 4.346647 46 H 5.855012 6.833482 8.402168 6.358226 4.044361 47 H 5.454311 6.915283 8.807084 7.538502 5.180925 48 H 6.740319 8.084800 9.888075 8.063761 5.691597 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954916 2.522301 0.000000 44 H 4.582162 6.139905 4.649060 0.000000 45 H 4.488253 7.182004 6.123537 1.771791 0.000000 46 H 3.499581 6.486205 6.156957 4.703136 4.368843 47 H 4.866990 6.911514 6.055081 4.825650 4.893406 48 H 3.485010 5.187388 4.658266 4.425011 4.773840 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400201 0.0702312 0.0646324 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6500475407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000522 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2411 570. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978540 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008148 -0.000032368 0.000012830 2 9 0.000007083 0.000012544 0.000008168 3 9 -0.000003601 -0.000000674 -0.000000750 4 8 -0.000059270 -0.000062804 0.000078598 5 7 -0.000122014 0.000171106 0.000103810 6 7 0.000033747 -0.000064587 -0.000114521 7 7 0.000002523 -0.000010158 -0.000011971 8 7 0.000012267 0.000023685 0.000002623 9 7 -0.010059607 0.006882567 -0.009590887 10 6 0.000003554 -0.000011928 -0.000017980 11 6 -0.000008033 0.000014348 0.000007000 12 6 0.000013640 -0.000051421 -0.000064406 13 6 0.000029648 -0.000014881 0.000002448 14 6 -0.000038935 0.000021695 -0.000089755 15 6 -0.000018371 -0.000004097 0.000004754 16 6 0.000018976 0.000007820 0.000012544 17 6 -0.000016081 0.000005326 0.000000395 18 6 0.000025494 -0.000012013 0.000002453 19 6 0.009792504 -0.006695061 0.009327947 20 6 -0.000041777 0.000028232 -0.000037226 21 6 0.000031162 -0.000033183 0.000075198 22 6 -0.000193128 0.000078437 0.000065605 23 6 0.000336282 -0.000230060 0.000322986 24 6 0.000042736 0.000030277 -0.000218826 25 6 0.000074751 -0.000035747 0.000023549 26 6 0.000110965 0.000008866 0.000012049 27 6 -0.000024655 -0.000039137 -0.000015009 28 6 -0.000002476 -0.000001012 -0.000001060 29 6 -0.000002923 -0.000000697 -0.000000070 30 6 -0.000003983 -0.000001988 -0.000000115 31 6 0.000014129 0.000019672 0.000005732 32 1 -0.000000553 0.000001646 0.000000330 33 1 -0.000007541 0.000008807 0.000018733 34 1 0.000006309 0.000010817 0.000001284 35 1 0.000009426 0.000016148 0.000003640 36 1 0.000000774 0.000003623 0.000003402 37 1 0.000009163 -0.000005404 0.000006978 38 1 0.000003685 0.000002045 -0.000007721 39 1 -0.000006151 0.000002413 -0.000000175 40 1 0.000006927 -0.000004501 0.000004243 41 1 0.000001511 0.000004715 0.000000844 42 1 -0.000003566 -0.000001043 -0.000000456 43 1 -0.000001362 0.000001293 0.000001362 44 1 -0.000066264 -0.000102239 0.000043087 45 1 0.000104708 0.000058162 0.000013831 46 1 -0.000004741 -0.000003299 0.000005022 47 1 -0.000003873 0.000003255 -0.000003099 48 1 0.000005092 0.000000803 0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.010059607 RMS 0.001804364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510736 RMS 0.000962750 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 Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316403 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23551 R3 2.56957 0.00000 0.00000 0.00000 0.00000 2.56957 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66526 0.00000 0.00000 0.00000 0.00000 2.66526 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56768 R8 2.54933 0.00000 0.00000 0.00000 0.00000 2.54934 R9 2.73357 -0.00000 0.00000 -0.00001 -0.00001 2.73356 R10 2.50688 0.00000 0.00000 0.00000 0.00000 2.50688 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50104 -0.00000 0.00000 -0.00000 -0.00000 2.50104 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93018 0.00000 0.00000 0.00001 0.00001 2.93019 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83494 -0.00000 0.00000 -0.00000 -0.00000 2.83494 R25 2.06768 0.00000 0.00000 0.00000 0.00000 2.06768 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63713 -0.00000 0.00000 -0.00001 -0.00001 2.63713 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85555 A3 1.91508 0.00000 0.00000 0.00000 0.00000 1.91509 A4 2.12224 0.00001 0.00000 0.00002 0.00002 2.12226 A5 2.24120 -0.00001 0.00000 -0.00004 -0.00004 2.24116 A6 1.77562 -0.00000 0.00000 -0.00001 -0.00001 1.77561 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13660 -0.00000 0.00000 -0.00001 -0.00001 2.13658 A14 2.21391 0.00001 0.00000 0.00002 0.00002 2.21392 A15 1.96439 0.00000 0.00000 0.00001 0.00001 1.96440 A16 1.88077 -0.00001 0.00000 -0.00003 -0.00003 1.88074 A17 1.88238 0.00001 0.00000 0.00004 0.00004 1.88242 A18 1.93316 0.00000 0.00000 0.00000 0.00000 1.93317 A19 1.90903 -0.00001 0.00000 -0.00002 -0.00002 1.90902 A20 1.89206 -0.00000 0.00000 -0.00001 -0.00001 1.89205 A21 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A22 1.92673 0.00000 0.00000 0.00001 0.00001 1.92673 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90546 -0.00000 0.00000 -0.00002 -0.00002 1.90544 A25 1.92144 0.00001 0.00000 0.00003 0.00003 1.92147 A26 1.93002 -0.00001 0.00000 -0.00002 -0.00002 1.93000 A27 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88111 -0.00000 0.00000 -0.00001 -0.00001 1.88109 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88854 A33 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98741 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A47 2.20325 -0.00001 0.00000 -0.00004 -0.00004 2.20321 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031882 0.000006 NO RMS Displacement 0.003164 0.000004 NO Predicted change in Energy=-8.226040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898325 8.113692 6.742448 2 9 0 -1.877744 10.886248 2.943280 3 9 0 2.409540 9.401938 -0.036535 4 8 0 1.161054 8.355614 4.470146 5 7 0 1.095418 11.268728 4.971409 6 7 0 2.335893 11.024135 5.469016 7 7 0 2.344817 12.884958 4.157724 8 7 0 -0.469575 7.312993 6.523059 9 7 0 3.574377 3.998802 12.055337 10 6 0 3.036606 12.024120 4.950499 11 6 0 1.126182 12.369844 4.192605 12 6 0 -0.003345 10.353959 5.191374 13 6 0 0.022373 9.148311 4.216659 14 6 0 -1.280913 8.306294 4.407010 15 6 0 -1.282418 7.080821 3.493962 16 6 0 -1.425884 7.885246 5.839582 17 6 0 -2.153600 7.390965 8.104258 18 6 0 -0.858796 7.028326 7.815025 19 6 0 2.828559 4.508850 11.344096 20 6 0 0.084335 6.384726 8.730478 21 6 0 -0.218389 6.223360 10.092388 22 6 0 0.674424 5.609014 10.952024 23 6 0 1.905431 5.139888 10.464008 24 6 0 2.221076 5.298332 9.105617 25 6 0 1.318219 5.913539 8.254869 26 6 0 0.136999 9.638570 2.782750 27 6 0 1.233929 9.283154 1.995926 28 6 0 1.338839 9.762701 0.699215 29 6 0 0.387632 10.597706 0.133013 30 6 0 -0.707891 10.963631 0.907785 31 6 0 -0.810444 10.483539 2.203251 32 1 0 4.090849 12.137322 5.163604 33 1 0 0.244770 12.754481 3.696965 34 1 0 0.999490 7.908481 5.320796 35 1 0 -2.131642 8.944832 4.150611 36 1 0 -2.705003 7.260759 9.024258 37 1 0 -1.159354 6.591081 10.489111 38 1 0 0.430827 5.491789 12.002446 39 1 0 3.170993 4.936148 8.727091 40 1 0 1.560121 6.030415 7.204146 41 1 0 1.999831 8.635689 2.403452 42 1 0 0.505047 10.952537 -0.884222 43 1 0 -1.479872 11.619450 0.521952 44 1 0 -0.932459 10.917776 5.085258 45 1 0 0.064096 9.990491 6.219387 46 1 0 -0.410890 6.454318 3.698136 47 1 0 -2.183121 6.483350 3.650989 48 1 0 -1.251422 7.382087 2.443703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812726 0.000000 3 F 8.705608 5.428008 0.000000 4 O 4.658373 4.239071 4.792045 0.000000 5 N 5.388952 3.619294 5.503756 2.956654 0.000000 6 N 6.122854 4.914579 5.740038 3.082043 1.358756 7 N 7.545616 4.826980 5.452287 4.691894 2.198928 8 N 2.566725 5.250325 7.461988 2.821429 4.528207 9 N 9.330326 12.656702 13.295266 9.074197 10.448880 10 C 7.329797 5.429043 5.669177 4.148056 2.083090 11 C 6.388519 3.575673 5.323636 4.023964 1.349050 12 C 3.975617 2.975001 5.836043 2.422681 1.446536 13 C 3.997564 2.872693 4.883907 1.410397 2.493440 14 C 2.847347 3.025702 5.879199 2.443282 3.839467 15 C 3.772351 3.890878 5.610931 2.923797 5.037412 16 C 1.742250 4.195087 7.179108 2.964600 4.307974 17 C 1.712156 6.239294 9.546663 5.012409 5.950454 18 C 2.547179 6.297279 8.829669 4.126706 5.466819 19 C 8.183352 11.549641 12.395026 8.051668 9.450443 20 C 3.979679 7.589803 9.558801 4.816030 6.245507 21 C 4.688017 8.695155 10.936382 6.169195 7.307958 22 C 6.062877 9.924855 11.753525 7.056583 8.244838 23 C 6.765322 10.192861 11.343747 6.842614 8.269670 24 C 6.302308 9.273593 10.022677 5.653159 7.348769 25 C 4.990725 7.947012 9.061308 4.506946 6.285603 26 C 5.217054 2.375218 3.628885 2.354140 2.892440 27 C 6.400987 3.626279 2.350972 2.643371 3.579831 28 C 7.562635 4.079778 1.348287 4.028824 4.536409 29 C 7.787969 3.621158 2.355147 4.943267 4.935718 30 C 6.852988 2.348996 3.612340 4.794280 4.456236 31 C 5.529894 1.359759 4.068759 3.681533 3.451309 32 H 8.217718 6.489924 6.111511 4.833828 3.124740 33 H 6.378945 2.926328 5.464869 4.559322 2.134309 34 H 4.154054 4.774741 5.737565 0.974492 3.379724 35 H 2.827758 2.300263 6.193826 3.360228 4.060556 36 H 2.443671 7.127890 10.622672 6.073305 6.850737 37 H 4.402255 8.712296 11.464168 6.687735 7.576900 38 H 6.754643 10.793432 12.811778 8.091370 9.124154 39 H 7.132476 9.713182 9.865304 5.818434 7.649492 40 H 4.942767 7.317992 8.032195 3.611172 5.713229 41 H 6.564396 4.515752 2.590084 2.247936 3.787513 42 H 8.820888 4.509086 2.598080 5.986954 5.893804 43 H 7.279898 2.560999 4.511850 5.763276 5.152939 44 H 3.804444 2.341501 6.300753 3.365388 2.061168 45 H 3.545688 3.912288 6.707016 2.633626 2.062756 46 H 4.267164 4.729004 5.530918 2.584944 5.202762 47 H 3.567443 4.469857 6.573319 3.919171 5.949132 48 H 4.661195 3.594579 4.861484 3.297615 5.196434 6 7 8 9 10 6 N 0.000000 7 N 2.276451 0.000000 8 N 4.770140 6.675509 0.000000 9 N 9.709211 11.951899 7.612063 0.000000 10 C 1.326585 1.359451 6.079553 10.731899 0.000000 11 C 2.214397 1.323493 5.792166 11.742681 2.084142 12 C 2.449134 3.603923 3.352347 10.015094 3.476889 13 C 3.231020 4.399972 2.988292 10.028911 4.230177 14 C 4.647128 5.845702 2.474385 10.031213 5.723511 15 C 5.704624 6.876440 3.144845 10.314284 6.723962 16 C 4.913340 6.484131 1.307341 8.873706 6.150981 17 C 6.348226 8.123721 2.311322 7.741286 7.638753 18 C 5.628169 7.611776 1.379024 6.841877 6.952527 19 C 8.786821 11.047043 6.479453 1.149894 9.869177 20 C 6.101702 8.262741 2.457884 5.378449 7.403169 21 C 7.137743 9.282627 3.740388 4.815278 8.407308 22 C 7.883362 10.094162 4.881395 3.495685 9.096801 23 C 7.730434 9.997420 5.088626 2.572895 8.892187 24 C 6.784016 9.058358 4.238876 3.495862 7.947724 25 C 5.908878 8.151147 2.855494 4.816640 7.156181 26 C 3.737773 4.159814 4.445914 11.384350 4.335632 27 C 4.038279 4.345163 5.222872 11.601458 4.414980 28 C 5.033520 4.766735 6.571802 12.929875 5.105863 29 C 5.696533 5.025973 7.235802 13.994381 5.679780 30 C 5.483895 4.855165 6.701884 13.824419 5.611544 31 C 4.566936 4.420685 5.369292 12.583404 4.971977 32 H 2.100555 2.149274 6.776410 10.676996 1.081507 33 H 3.241460 2.153955 6.173078 12.554306 3.146287 34 H 3.393411 5.284692 1.989522 8.201810 4.607108 35 H 5.101035 5.963500 3.324737 10.931906 6.068989 36 H 7.225882 8.989742 3.354976 7.697949 8.500070 37 H 7.554474 9.590546 4.089807 5.619714 8.820443 38 H 8.770510 10.948150 5.843902 3.480477 9.959488 39 H 6.955288 9.205719 4.874514 3.481172 8.032437 40 H 5.343196 7.541963 2.495707 5.631938 6.571411 41 H 3.900678 4.610073 4.981832 10.823068 4.363922 42 H 6.612167 5.704404 8.310474 15.006912 6.449887 43 H 6.275978 5.426656 7.455169 14.718650 6.338324 44 H 3.292523 3.933277 3.908452 10.805822 4.122576 45 H 2.606250 4.222569 2.747002 9.070873 3.818578 46 H 5.618190 7.011297 2.953127 9.578868 6.669058 47 H 6.659237 7.857455 3.445770 10.485935 7.722332 48 H 5.940190 6.793555 4.154178 11.274682 6.798505 11 12 13 14 15 11 C 0.000000 12 C 2.517372 0.000000 13 C 3.405473 1.550587 0.000000 14 C 4.727844 2.537782 1.563260 0.000000 15 C 5.853479 3.902649 2.549369 1.528216 0.000000 16 C 5.416381 2.922043 2.515286 1.500187 2.483872 17 C 7.130724 4.678442 4.789212 3.907563 4.702125 18 C 6.752324 4.321479 4.268377 3.664145 4.342097 19 C 10.762766 8.946562 8.955425 8.912436 9.227122 20 C 7.582834 5.318624 5.292996 4.924297 5.456525 21 C 8.625228 6.413114 6.567914 6.147446 6.738444 22 C 9.570927 7.493929 7.636553 7.344105 7.849723 23 C 9.602603 7.657064 7.657854 7.540964 7.906399 24 C 8.680020 6.769691 6.599890 6.587008 6.851454 25 C 7.630383 5.554176 5.333865 5.223676 5.549064 26 C 3.228936 2.516535 1.519733 2.534493 3.010423 27 C 3.790075 3.590037 2.533319 3.618289 3.664203 28 C 4.364194 4.725520 3.805649 4.767805 4.676973 29 C 4.490682 5.079301 4.348600 5.128515 5.143299 30 C 4.016379 4.383745 3.844127 4.431068 4.700489 31 C 3.356516 3.097915 2.555431 3.133415 3.669765 32 H 3.128283 4.465823 5.136476 6.641162 7.564912 33 H 1.081893 2.838543 3.650206 4.755864 5.879109 34 H 4.603544 2.646279 1.926410 2.488675 3.038001 35 H 4.727143 2.756533 2.164613 1.094171 2.151024 36 H 8.007845 5.617636 5.840757 4.943698 5.713169 37 H 8.846680 6.600123 6.876013 6.320497 7.013352 38 H 10.429994 8.379732 8.611357 8.279018 8.823522 39 H 8.944419 7.206275 6.928212 7.059777 7.198481 40 H 7.031788 5.018836 4.583779 4.590760 4.790496 41 H 4.231813 3.838968 2.731454 3.858242 3.792095 42 H 5.307423 6.126143 5.432052 6.179757 6.111768 43 H 4.563803 5.058171 4.691921 5.109820 5.428718 44 H 2.672701 1.091972 2.190246 2.720529 4.168563 45 H 3.301089 1.092459 2.173000 2.816075 4.207995 46 H 6.131928 4.195600 2.777442 2.165470 1.092591 47 H 6.774632 4.701684 3.505168 2.169948 1.092198 48 H 5.795634 4.235494 2.808108 2.170161 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429535 0.000000 18 C 2.226719 1.375383 0.000000 19 C 7.733047 6.604926 5.691985 0.000000 20 C 3.590209 2.532394 1.463479 4.228555 0.000000 21 C 4.722951 3.010150 2.498894 3.713518 1.404450 22 C 5.977423 4.391223 3.769081 2.450384 2.425944 23 C 6.326133 5.206870 4.268988 1.423001 2.805555 24 C 5.537095 4.951729 3.760867 2.450124 2.426241 25 C 4.153474 3.776109 2.485077 3.714512 1.403813 26 C 3.854994 6.214260 5.755761 10.337078 6.779804 27 C 4.878775 7.236536 6.582224 10.617208 7.421364 28 C 6.131224 8.523903 7.933547 11.963933 8.802595 29 C 6.573524 8.960011 8.561973 12.989253 9.579019 30 C 5.857866 8.163531 7.951061 12.770562 9.098819 31 C 4.511407 6.796320 6.590360 11.510617 7.759226 32 H 6.997959 8.376663 7.591499 9.898760 7.865565 33 H 5.575961 7.344638 7.138987 11.538848 8.120085 34 H 2.480347 4.237625 3.232504 7.154239 3.845162 35 H 2.115051 4.248095 4.326785 9.799376 5.695602 36 H 3.488307 1.080463 2.219178 6.601134 2.938392 37 H 4.833634 2.704785 2.726216 4.579317 2.163824 38 H 6.867088 5.047970 4.643120 2.673709 3.409277 39 H 6.177877 5.896213 4.631228 2.673679 3.409669 40 H 3.770764 4.056232 2.687036 4.589475 2.152480 41 H 4.909754 7.162368 6.327756 9.881939 6.983353 42 H 7.638476 10.027261 9.640353 14.016118 10.652903 43 H 6.498029 8.707775 8.640201 13.647051 9.860475 44 H 3.163655 4.800411 4.752355 9.715588 5.905086 45 H 2.606980 3.902364 3.488870 7.997080 4.394034 46 H 2.768314 4.829934 4.180776 8.528750 5.057129 47 H 2.707150 4.544914 4.403412 9.391458 5.563478 48 H 3.437383 5.732005 5.397259 10.203859 6.504038 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789334 2.428555 1.403553 0.000000 25 C 2.415291 2.789597 2.413223 1.384702 0.000000 26 C 8.075938 9.124867 9.075639 7.947308 6.724228 27 C 8.776347 9.696600 9.451242 8.209810 7.108853 28 C 10.157932 11.082178 10.818623 9.559107 8.479645 29 C 10.894555 11.917228 11.782230 10.580761 9.421888 30 C 10.347304 11.466013 11.492033 10.386477 9.142658 31 C 8.985440 10.124567 10.206404 9.149817 7.876433 32 H 8.822550 9.369983 9.046238 8.112170 7.481903 33 H 9.152677 10.192065 10.321468 9.420906 8.290071 34 H 5.204898 6.091302 5.910877 4.757102 3.562327 35 H 6.809674 8.078422 8.404435 7.536259 6.159158 36 H 2.898335 4.226709 5.275137 5.303206 4.311993 37 H 1.085368 2.131076 3.391091 3.874605 3.404302 38 H 2.145926 1.084651 2.159881 3.410871 3.874232 39 H 3.874128 3.411149 2.158712 1.084805 2.147337 40 H 3.397392 3.874097 3.396907 2.142055 1.084526 41 H 8.358204 9.164909 8.786472 7.490389 6.489513 42 H 11.973907 12.987635 12.826936 11.606536 10.467843 43 H 11.059040 12.229175 12.340562 11.284186 10.009233 44 H 6.900637 8.073660 8.388597 7.595145 6.336749 45 H 5.410288 6.478248 6.703408 5.916016 4.726263 46 H 6.401317 7.383180 7.271182 6.124084 4.903680 47 H 6.739391 7.888925 8.058435 7.110147 5.812038 48 H 7.804626 8.901921 8.906091 7.796241 6.521452 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386517 0.000000 29 C 2.829110 2.432018 1.386584 0.000000 30 C 2.446450 2.789035 2.382192 1.390807 0.000000 31 C 1.395507 2.379784 2.720506 2.394642 1.385365 32 H 5.248347 5.132490 5.757008 6.433590 6.520540 33 H 3.249046 3.990249 4.374270 4.168194 3.448801 34 H 3.190419 3.605474 4.991222 5.875321 5.632384 35 H 2.738440 4.010511 4.962387 5.021935 4.076584 36 H 7.258608 8.306788 9.587425 9.987685 9.142037 37 H 8.387832 9.225468 10.589721 11.211377 10.541575 38 H 10.113602 10.730791 12.117269 12.921134 12.422932 39 H 8.164134 8.243619 9.544589 10.661075 10.607442 40 H 5.881565 6.149169 7.502870 8.499165 8.314124 41 H 2.149367 1.082540 2.147437 3.406404 3.871445 42 H 3.912627 3.407838 2.148998 1.083724 2.163939 43 H 3.413116 3.872414 3.379951 2.163979 1.083937 44 H 2.842825 4.112080 5.072510 5.135155 4.183755 45 H 3.455378 4.439196 5.670022 6.125140 5.454913 46 H 3.358211 3.688531 4.795881 5.524075 5.311137 47 H 4.011510 4.717453 5.645469 5.992733 5.456592 48 H 2.671026 3.160938 3.926833 4.285556 3.934708 31 32 33 34 35 31 C 0.000000 32 H 5.959980 0.000000 33 H 2.915791 4.162240 0.000000 34 H 4.430109 5.240639 5.166251 0.000000 35 H 2.811653 7.066650 4.512932 3.499621 0.000000 36 H 7.778290 9.212443 8.201353 5.278110 5.188186 37 H 9.161247 9.310556 9.278594 5.753924 6.830964 38 H 11.067183 10.214139 11.034597 7.127990 8.952154 39 H 9.443827 8.087118 9.746347 5.015280 8.070418 40 H 7.103439 6.918288 7.696983 2.718170 5.607764 41 H 3.369314 4.924655 4.660242 3.168660 4.496355 42 H 3.388653 7.130069 4.929707 6.929141 6.027649 43 H 2.136631 7.269528 3.787266 6.553428 4.554728 44 H 2.917090 5.169821 2.585867 3.583820 2.490805 45 H 4.139718 4.683834 3.746318 2.452997 3.192883 46 H 4.316126 7.396606 6.334189 2.595532 3.060782 47 H 4.470089 8.580099 6.724868 3.866299 2.512204 48 H 3.141859 7.651795 5.715931 3.690712 2.475983 36 37 38 39 40 36 H 0.000000 37 H 2.232329 0.000000 38 H 4.672503 2.455057 0.000000 39 H 6.326093 4.959378 4.306414 0.000000 40 H 4.797691 4.301266 4.958741 2.472183 0.000000 41 H 8.237777 8.918450 10.221868 7.419342 5.479732 42 H 11.050413 12.294114 13.996124 11.648242 9.526918 43 H 9.632670 11.168324 13.152974 11.559471 9.226624 44 H 5.659630 6.926283 8.896482 8.116720 5.881237 45 H 4.794439 5.593153 7.335979 6.441100 4.346268 46 H 5.854988 6.833465 8.402174 6.358075 4.044340 47 H 5.454241 6.915173 8.806972 7.538380 5.180920 48 H 6.740276 8.084723 9.888011 8.063580 5.691538 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954917 2.522301 0.000000 44 H 4.582393 6.140221 4.649275 0.000000 45 H 4.488198 7.182007 6.123569 1.771787 0.000000 46 H 3.499452 6.486210 6.157066 4.703042 4.368849 47 H 4.866827 6.911442 6.055159 4.825497 4.893536 48 H 3.484793 5.187329 4.658386 4.425002 4.773902 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401863 0.0702790 0.0646840 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5375879143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000523 0.000205 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2431 2171. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 72. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28903975 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009138 -0.000000284 -0.000064685 2 9 0.000006668 0.000015197 0.000006919 3 9 -0.000000929 -0.000001359 -0.000002973 4 8 -0.000051898 -0.000056615 0.000067966 5 7 -0.000121194 0.000172534 0.000101516 6 7 0.000031505 -0.000063523 -0.000115559 7 7 0.000006684 -0.000008498 -0.000011888 8 7 0.000000537 0.000030349 0.000026770 9 7 0.030574072 -0.020907231 0.029132773 10 6 0.000004290 -0.000009713 -0.000019427 11 6 -0.000008772 0.000012221 0.000010038 12 6 0.000010901 -0.000055096 -0.000062879 13 6 0.000019887 -0.000021839 0.000002034 14 6 -0.000037208 0.000016579 -0.000086031 15 6 -0.000016036 0.000004987 0.000000783 16 6 -0.000049424 0.000042759 -0.000011267 17 6 0.000051439 -0.000023698 0.000001072 18 6 -0.000076070 0.000024476 -0.000009701 19 6 -0.029737922 0.020340833 -0.028343701 20 6 0.000133488 -0.000082169 0.000115447 21 6 -0.000088749 0.000095963 -0.000228771 22 6 0.000598196 -0.000235327 -0.000198851 23 6 -0.001012893 0.000697378 -0.000984436 24 6 -0.000122495 -0.000091211 0.000661635 25 6 -0.000219201 0.000118783 -0.000070463 26 6 0.000115168 0.000010125 0.000015945 27 6 -0.000025745 -0.000037867 -0.000016856 28 6 -0.000005436 -0.000000096 0.000000052 29 6 -0.000001503 -0.000001205 -0.000001028 30 6 -0.000005216 -0.000001540 0.000000176 31 6 0.000014872 0.000018947 0.000005446 32 1 -0.000000244 0.000001880 0.000000176 33 1 -0.000007397 0.000008286 0.000018500 34 1 -0.000005968 0.000002798 0.000015729 35 1 0.000009565 0.000016349 0.000000944 36 1 0.000007690 0.000000706 -0.000000487 37 1 -0.000019213 0.000014271 -0.000017672 38 1 0.000001544 -0.000004728 0.000023944 39 1 0.000023390 -0.000009174 -0.000005434 40 1 -0.000018144 0.000011124 -0.000014985 41 1 0.000001432 0.000004438 0.000001989 42 1 -0.000003488 -0.000001033 -0.000000694 43 1 -0.000001462 0.000001487 0.000001073 44 1 -0.000066645 -0.000103226 0.000043573 45 1 0.000104062 0.000055812 0.000012681 46 1 -0.000004078 -0.000003994 0.000005167 47 1 -0.000004767 0.000003666 -0.000001609 48 1 0.000005848 -0.000002522 -0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.030574072 RMS 0.005480906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122195 RMS 0.002924054 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 -- RFO/linear search Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314947 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23551 0.00007 0.00000 0.00007 0.00007 3.23558 R3 2.56957 0.00000 0.00000 0.00000 0.00000 2.56957 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66526 -0.00000 0.00000 -0.00000 -0.00000 2.66526 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56768 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R9 2.73356 0.00000 0.00000 0.00000 0.00000 2.73356 R10 2.50688 0.00000 0.00000 0.00000 0.00000 2.50689 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50104 0.00000 0.00000 0.00000 0.00000 2.50104 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93019 -0.00000 0.00000 -0.00000 -0.00000 2.93019 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83494 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06768 0.00000 0.00000 0.00000 0.00000 2.06769 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63713 0.00000 0.00000 0.00000 0.00000 2.63713 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85555 -0.00001 0.00000 -0.00001 -0.00001 1.85553 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12226 0.00001 0.00000 0.00001 0.00001 2.12227 A5 2.24116 -0.00001 0.00000 -0.00001 -0.00001 2.24114 A6 1.77561 0.00000 0.00000 0.00000 0.00000 1.77562 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95383 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14680 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13658 -0.00001 0.00000 -0.00001 -0.00001 2.13657 A14 2.21392 0.00000 0.00000 0.00000 0.00000 2.21393 A15 1.96440 0.00001 0.00000 0.00001 0.00001 1.96441 A16 1.88074 -0.00001 0.00000 -0.00001 -0.00001 1.88072 A17 1.88242 0.00001 0.00000 0.00001 0.00001 1.88243 A18 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A19 1.90902 -0.00001 0.00000 -0.00001 -0.00001 1.90901 A20 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A21 1.91497 0.00000 0.00000 0.00000 0.00000 1.91498 A22 1.92673 -0.00000 0.00000 -0.00001 -0.00001 1.92673 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90544 -0.00001 0.00000 -0.00001 -0.00001 1.90543 A25 1.92147 0.00001 0.00000 0.00001 0.00001 1.92148 A26 1.93000 0.00001 0.00000 0.00001 0.00001 1.93001 A27 1.93906 0.00000 0.00000 0.00001 0.00001 1.93907 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88109 0.00000 0.00000 0.00000 0.00000 1.88109 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90413 A32 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08855 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11069 A64 2.08072 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09173 0.00003 0.00000 0.00004 0.00004 2.09176 A66 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10476 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08983 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 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-0.00001 -0.00001 -3.13411 D12 -3.04798 0.00004 0.00000 0.00005 0.00005 -3.04793 D13 0.11142 0.00005 0.00000 0.00005 0.00005 0.11147 D14 -1.41013 0.00010 0.00000 0.00010 0.00010 -1.41003 D15 2.73651 0.00010 0.00000 0.00010 0.00010 2.73661 D16 0.69727 0.00010 0.00000 0.00010 0.00010 0.69738 D17 1.61655 0.00004 0.00000 0.00004 0.00004 1.61659 D18 -0.51999 0.00004 0.00000 0.00004 0.00004 -0.51995 D19 -2.55923 0.00004 0.00000 0.00004 0.00004 -2.55918 D20 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D21 3.12796 -0.00000 0.00000 -0.00001 -0.00001 3.12796 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D24 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D25 3.12992 0.00000 0.00000 0.00000 0.00000 3.12993 D26 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D27 3.14058 0.00001 0.00000 0.00001 0.00001 3.14058 D28 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D29 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D30 1.14398 0.00012 0.00000 0.00013 0.00013 1.14410 D31 -3.02558 0.00011 0.00000 0.00012 0.00012 -3.02547 D32 -0.90385 0.00011 0.00000 0.00012 0.00012 -0.90373 D33 -3.03250 0.00011 0.00000 0.00012 0.00012 -3.03238 D34 -0.91887 0.00010 0.00000 0.00011 0.00011 -0.91877 D35 1.20286 0.00010 0.00000 0.00011 0.00011 1.20297 D36 -0.94810 0.00010 0.00000 0.00011 0.00011 -0.94799 D37 1.16552 0.00009 0.00000 0.00010 0.00010 1.16562 D38 -2.99592 0.00010 0.00000 0.00010 0.00010 -2.99582 D39 -1.00612 0.00000 0.00000 0.00000 0.00000 -1.00612 D40 1.13288 0.00001 0.00000 0.00001 0.00001 1.13289 D41 -3.09134 0.00000 0.00000 0.00000 0.00000 -3.09134 D42 -3.11257 0.00001 0.00000 0.00001 0.00001 -3.11256 D43 -0.97357 0.00001 0.00000 0.00001 0.00001 -0.97356 D44 1.08539 0.00001 0.00000 0.00001 0.00001 1.08540 D45 1.05406 0.00000 0.00000 0.00000 0.00000 1.05406 D46 -3.09013 0.00000 0.00000 0.00000 0.00000 -3.09012 D47 -1.03117 0.00000 0.00000 0.00000 0.00000 -1.03116 D48 -0.00371 0.00003 0.00000 0.00004 0.00004 -0.00367 D49 -3.11310 0.00003 0.00000 0.00003 0.00003 -3.11307 D50 2.07490 0.00004 0.00000 0.00005 0.00005 2.07494 D51 -1.03450 0.00004 0.00000 0.00004 0.00004 -1.03446 D52 -2.10125 0.00004 0.00000 0.00004 0.00004 -2.10120 D53 1.07255 0.00004 0.00000 0.00004 0.00004 1.07258 D54 1.01920 0.00000 0.00000 0.00000 0.00000 1.01920 D55 3.11561 -0.00000 0.00000 -0.00000 -0.00000 3.11560 D56 -1.07380 0.00000 0.00000 0.00000 0.00000 -1.07380 D57 -1.12143 0.00001 0.00000 0.00001 0.00001 -1.12142 D58 0.97498 0.00001 0.00000 0.00001 0.00001 0.97499 D59 3.06876 0.00001 0.00000 0.00001 0.00001 3.06877 D60 3.09061 0.00000 0.00000 0.00000 0.00000 3.09061 D61 -1.09617 0.00000 0.00000 0.00000 0.00000 -1.09617 D62 0.99761 0.00000 0.00000 0.00000 0.00000 0.99761 D63 2.27213 0.00002 0.00000 0.00002 0.00002 2.27216 D64 -0.87335 0.00002 0.00000 0.00002 0.00002 -0.87333 D65 -1.86292 0.00002 0.00000 0.00003 0.00003 -1.86289 D66 1.27479 0.00002 0.00000 0.00002 0.00002 1.27481 D67 0.21775 0.00003 0.00000 0.00003 0.00003 0.21778 D68 -2.92773 0.00002 0.00000 0.00002 0.00002 -2.92770 D69 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D71 3.11553 0.00000 0.00000 0.00000 0.00000 3.11554 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01724 D73 3.00834 -0.00000 0.00000 -0.00000 -0.00000 3.00834 D74 -0.13400 -0.00000 0.00000 -0.00000 -0.00000 -0.13400 D75 -0.14252 0.00000 0.00000 0.00000 0.00000 -0.14252 D76 2.99833 -0.00000 0.00000 -0.00000 -0.00000 2.99833 D77 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D78 -0.01584 0.00000 0.00000 0.00000 0.00000 -0.01584 D79 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D80 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D81 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13803 D82 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D83 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D94 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D95 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11663 -0.00001 0.00000 -0.00001 -0.00001 -3.11663 D102 0.02241 -0.00001 0.00000 -0.00001 -0.00001 0.02240 D103 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D104 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D105 -0.00031 0.00001 0.00000 0.00002 0.00002 -0.00029 D106 3.11652 0.00001 0.00000 0.00001 0.00001 3.11652 D107 -3.11080 0.00001 0.00000 0.00001 0.00001 -3.11079 D108 0.00602 0.00000 0.00000 0.00000 0.00000 0.00603 D109 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D110 0.00129 0.00000 0.00000 0.00000 0.00000 0.00130 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13772 D113 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D118 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D121 3.11513 -0.00001 0.00000 -0.00001 -0.00001 3.11512 D122 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D123 -0.02135 -0.00001 0.00000 -0.00001 -0.00001 -0.02135 D124 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031509 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.294035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898900 8.114190 6.741806 2 9 0 -1.877675 10.886770 2.942715 3 9 0 2.409700 9.401880 -0.036683 4 8 0 1.160672 8.355764 4.469887 5 7 0 1.095144 11.268977 4.971067 6 7 0 2.335641 11.024327 5.468591 7 7 0 2.344546 12.885205 4.157375 8 7 0 -0.470194 7.313344 6.522648 9 7 0 3.591050 3.986792 12.071976 10 6 0 3.036354 12.024316 4.950076 11 6 0 1.125898 12.370121 4.192303 12 6 0 -0.003629 10.354212 5.191003 13 6 0 0.022092 9.148568 4.216281 14 6 0 -1.281284 8.306672 4.406501 15 6 0 -1.282812 7.081194 3.493460 16 6 0 -1.426422 7.885657 5.839068 17 6 0 -2.154296 7.391409 8.103701 18 6 0 -0.859501 7.028689 7.814598 19 6 0 2.828102 4.508633 11.344379 20 6 0 0.083586 6.385010 8.730153 21 6 0 -0.219122 6.223627 10.091962 22 6 0 0.673778 5.609157 10.951638 23 6 0 1.904571 5.140044 10.463819 24 6 0 2.220192 5.298472 9.105701 25 6 0 1.317406 5.913768 8.254733 26 6 0 0.136916 9.638818 2.782384 27 6 0 1.233876 9.283258 1.995666 28 6 0 1.338974 9.762785 0.698963 29 6 0 0.387930 10.597909 0.132663 30 6 0 -0.707620 10.963982 0.907330 31 6 0 -0.810361 10.483908 2.202788 32 1 0 4.090611 12.137481 5.163128 33 1 0 0.244466 12.754797 3.696727 34 1 0 0.998964 7.908650 5.320527 35 1 0 -2.131931 8.945284 4.150011 36 1 0 -2.705779 7.261241 9.023656 37 1 0 -1.160086 6.591380 10.488683 38 1 0 0.430145 5.491922 12.002065 39 1 0 3.170131 4.936227 8.727251 40 1 0 1.559422 6.030611 7.204026 41 1 0 1.999656 8.635698 2.403270 42 1 0 0.505490 10.952720 -0.884562 43 1 0 -1.479477 11.619902 0.521420 44 1 0 -0.932730 10.918045 5.084869 45 1 0 0.063776 9.990727 6.219012 46 1 0 -0.411362 6.454610 3.697726 47 1 0 -2.183587 6.483808 3.650403 48 1 0 -1.251682 7.382445 2.443199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812816 0.000000 3 F 8.705591 5.428010 0.000000 4 O 4.658337 4.239079 4.792036 0.000000 5 N 5.388932 3.619109 5.503787 2.956736 0.000000 6 N 6.122941 4.914367 5.739849 3.082076 1.358755 7 N 7.545569 4.826623 5.452332 4.692021 2.198930 8 N 2.566710 5.250362 7.461943 2.821381 4.528214 9 N 9.357648 12.683062 13.316846 9.098704 10.472949 10 C 7.329844 5.428737 5.669006 4.148136 2.083091 11 C 6.388420 3.575367 5.323808 4.024093 1.349050 12 C 3.975586 2.974973 5.836077 2.422684 1.446537 13 C 3.997551 2.872704 4.883907 1.410396 2.493447 14 C 2.847347 3.025765 5.879178 2.443272 3.839453 15 C 3.772344 3.890963 5.610895 2.923791 5.037413 16 C 1.742228 4.195136 7.179082 2.964576 4.307966 17 C 1.712193 6.239379 9.546618 5.012345 5.950445 18 C 2.547223 6.297358 8.829628 4.126660 5.466841 19 C 8.184269 11.550451 12.395463 8.052290 9.451163 20 C 3.979800 7.589916 9.558752 4.816000 6.245567 21 C 4.688174 8.695254 10.936245 6.169082 7.307969 22 C 6.063160 9.925017 11.753356 7.056488 8.244898 23 C 6.765519 10.193000 11.343674 6.842621 8.269783 24 C 6.302489 9.273833 10.022827 5.653352 7.349004 25 C 4.990796 7.947127 9.061326 4.506992 6.285708 26 C 5.217059 2.375219 3.628888 2.354139 2.892397 27 C 6.400970 3.626279 2.350973 2.643364 3.579852 28 C 7.562632 4.079779 1.348289 4.028817 4.536402 29 C 7.787996 3.621159 2.355148 4.943263 4.935650 30 C 6.853039 2.348996 3.612341 4.794280 4.456113 31 C 5.529941 1.359760 4.068761 3.681535 3.451181 32 H 8.217808 6.489603 6.111220 4.833892 3.124741 33 H 6.378754 2.926011 5.465221 4.559463 2.134305 34 H 4.153989 4.774750 5.737562 0.974500 3.379818 35 H 2.827784 2.300344 6.193812 3.360222 4.060505 36 H 2.443697 7.127978 10.622627 6.073239 6.850726 37 H 4.402443 8.712459 11.464101 6.687666 7.576942 38 H 6.754935 10.793620 12.811630 8.091289 9.124227 39 H 7.132641 9.713401 9.865437 5.818617 7.649719 40 H 4.942832 7.318107 8.032204 3.611213 5.713330 41 H 6.564353 4.515752 2.590085 2.247924 3.787596 42 H 8.820919 4.509087 2.598080 5.986949 5.893734 43 H 7.279971 2.560998 4.511851 5.763277 5.152784 44 H 3.804323 2.341521 6.300864 3.365385 2.061159 45 H 3.545724 3.912320 6.706998 2.633576 2.062768 46 H 4.267139 4.729076 5.530877 2.584939 5.202797 47 H 3.567435 4.469953 6.573282 3.919163 5.949124 48 H 4.661202 3.594673 4.861446 3.297615 5.196426 6 7 8 9 10 6 N 0.000000 7 N 2.276452 0.000000 8 N 4.770236 6.675547 0.000000 9 N 9.731785 11.973990 7.639025 0.000000 10 C 1.326587 1.359450 6.079648 10.753182 0.000000 11 C 2.214396 1.323494 5.792151 11.766326 2.084141 12 C 2.449141 3.603920 3.352289 10.040594 3.476893 13 C 3.230984 4.399968 2.988264 10.054518 4.230148 14 C 4.647132 5.845654 2.474398 10.057859 5.723491 15 C 5.704616 6.876413 3.144872 10.340251 6.723940 16 C 4.913412 6.484117 1.307362 8.900861 6.151029 17 C 6.348342 8.123723 2.311282 7.768373 7.638850 18 C 5.628304 7.611832 1.379030 6.869193 6.952658 19 C 8.787586 11.047797 6.480297 1.176353 9.869952 20 C 6.101869 8.262855 2.457958 5.405694 7.403349 21 C 7.137863 9.282691 3.740391 4.841622 8.407443 22 C 7.883506 10.094274 4.881484 3.521037 9.096965 23 C 7.730648 9.997617 5.088769 2.600072 8.892440 24 C 6.784344 9.058693 4.239109 3.521157 7.948101 25 C 5.909079 8.151338 2.855599 4.842937 7.156419 26 C 3.737611 4.159719 4.445896 11.409337 4.335462 27 C 4.038121 4.345181 5.222833 11.625010 4.414845 28 C 5.033308 4.766686 6.571770 12.952968 5.105642 29 C 5.696274 5.025771 7.235789 14.018346 5.679458 30 C 5.483628 4.854854 6.701889 13.849515 5.611189 31 C 4.566711 4.420416 5.369299 12.608957 4.971686 32 H 2.100557 2.149273 6.776543 10.696516 1.081507 33 H 3.241456 2.153959 6.173004 12.578646 3.146287 34 H 3.393534 5.284848 1.989449 8.226904 4.607266 35 H 5.101008 5.963379 3.324756 10.958863 6.068913 36 H 7.226010 8.989742 3.354936 7.724269 8.500178 37 H 7.554631 9.590628 4.089819 5.644820 8.820604 38 H 8.770673 10.948275 5.843988 3.501660 9.959670 39 H 6.955588 9.206064 4.874723 3.502255 8.032804 40 H 5.343356 7.542146 2.495801 5.656999 6.571614 41 H 3.900593 4.610221 4.981772 10.845678 4.363907 42 H 6.611893 5.704187 8.310461 15.030526 6.449541 43 H 6.275693 5.426261 7.455187 14.744149 6.337923 44 H 3.292535 3.933256 3.908327 10.831737 4.122575 45 H 2.606306 4.222590 2.746944 9.096487 3.818625 46 H 5.618212 7.011338 2.953145 9.604035 6.669089 47 H 6.659245 7.857410 3.445814 10.512108 7.722315 48 H 5.940134 6.793499 4.154202 11.300259 6.798430 11 12 13 14 15 11 C 0.000000 12 C 2.517364 0.000000 13 C 3.405490 1.550587 0.000000 14 C 4.727792 2.537768 1.563254 0.000000 15 C 5.853462 3.902641 2.549369 1.528216 0.000000 16 C 5.416325 2.922001 2.515268 1.500189 2.483881 17 C 7.130658 4.678395 4.789187 3.907576 4.702132 18 C 6.752312 4.321443 4.268370 3.664188 4.342141 19 C 10.763488 8.947263 8.956141 8.913266 9.227926 20 C 7.582878 5.318623 5.293021 4.924391 5.456618 21 C 8.625221 6.413077 6.567883 6.147498 6.738478 22 C 9.570980 7.493954 7.636567 7.344228 7.849813 23 C 9.602721 7.657111 7.657918 7.541108 7.906540 24 C 8.680275 6.769840 6.600099 6.587267 6.851743 25 C 7.630499 5.554198 5.333935 5.223799 5.549211 26 C 3.228928 2.516543 1.519734 2.534494 3.010431 27 C 3.790197 3.590061 2.533317 3.618270 3.664177 28 C 4.364290 4.725547 3.805650 4.767794 4.676955 29 C 4.490658 5.079322 4.348604 5.128521 5.143308 30 C 4.016225 4.383752 3.844134 4.431092 4.700527 31 C 3.356347 3.097913 2.555438 3.133444 3.669810 32 H 3.128282 4.465829 5.136435 6.641148 7.564886 33 H 1.081893 2.838525 3.650243 4.755787 5.879087 34 H 4.603664 2.646269 1.926405 2.488654 3.037986 35 H 4.727023 2.756522 2.164609 1.094172 2.151022 36 H 8.007769 5.617589 5.840731 4.943706 5.713171 37 H 8.846692 6.600129 6.876029 6.320589 7.013425 38 H 10.430056 8.379772 8.611387 8.279155 8.823626 39 H 8.944687 7.206411 6.928406 7.060020 7.198760 40 H 7.031914 5.018856 4.583848 4.590884 4.790650 41 H 4.232021 3.838997 2.731447 3.858207 3.792044 42 H 5.307399 6.126165 5.432056 6.179763 6.111776 43 H 4.563572 5.058172 4.691929 5.109855 5.428772 44 H 2.672666 1.091971 2.190246 2.720467 4.168521 45 H 3.301086 1.092459 2.172993 2.816101 4.208006 46 H 6.131969 4.195595 2.777444 2.165470 1.092592 47 H 6.774586 4.701669 3.505165 2.169946 1.092198 48 H 5.795616 4.235500 2.808116 2.170167 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.429536 0.000000 18 C 2.226772 1.375369 0.000000 19 C 7.733933 6.605806 5.692842 0.000000 20 C 3.590326 2.532469 1.463549 4.229342 0.000000 21 C 4.723031 3.010281 2.498919 3.714206 1.404350 22 C 5.977597 4.391489 3.769222 2.450818 2.425958 23 C 6.326312 5.207033 4.269126 1.423719 2.805623 24 C 5.537347 4.951821 3.760997 2.450526 2.426249 25 C 4.153598 3.776102 2.485094 3.715174 1.403711 26 C 3.854986 6.214251 5.755763 10.337748 6.779828 27 C 4.878751 7.236498 6.582195 10.617770 7.421343 28 C 6.131207 8.523879 7.933526 11.964468 8.802578 29 C 6.573525 8.960022 8.561982 12.989853 9.579038 30 C 5.857883 8.163572 7.951097 12.771250 9.098876 31 C 4.511426 6.796358 6.590399 11.511342 7.759291 32 H 6.998039 8.376816 7.591683 9.899551 7.865801 33 H 5.575842 7.344482 7.138902 11.539539 8.120064 34 H 2.480304 4.237528 3.232431 7.154904 3.845119 35 H 2.115057 4.248140 4.326848 9.800241 5.695720 36 H 3.488302 1.080460 2.219153 6.602003 2.938449 37 H 4.833736 2.704928 2.726228 4.579923 2.163732 38 H 6.867266 5.048230 4.643244 2.673874 3.409269 39 H 6.178109 5.896292 4.631335 2.673795 3.409654 40 H 3.770885 4.056216 2.687033 4.590042 2.152383 41 H 4.909713 7.162296 6.327696 9.882430 6.983292 42 H 7.638478 10.027276 9.640363 14.016696 10.652921 43 H 6.498059 8.707842 8.640257 13.647776 9.860555 44 H 3.163530 4.800285 4.752249 9.716269 5.905032 45 H 2.606984 3.902352 3.488840 7.997764 4.394020 46 H 2.768319 4.829910 4.180794 8.529493 5.057187 47 H 2.707163 4.544938 4.403478 9.392316 5.563605 48 H 3.437394 5.732022 5.397303 10.204628 6.504123 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789063 2.428046 1.403282 0.000000 25 C 2.415024 2.789326 2.413187 1.384831 0.000000 26 C 8.075904 9.124862 9.075682 7.947514 6.724297 27 C 8.776250 9.696503 9.451226 8.209990 7.108894 28 C 10.157841 11.082079 10.818597 9.559282 8.479686 29 C 10.894516 11.917197 11.782243 10.580955 9.421949 30 C 10.347321 11.466060 11.492096 10.386692 9.142741 31 C 8.985467 10.124635 10.206486 9.150038 7.876523 32 H 8.822747 9.370198 9.046558 8.112607 7.482198 33 H 9.152602 10.192067 10.321528 9.421108 8.290133 34 H 5.204769 6.091209 5.910901 4.757307 3.562376 35 H 6.809775 8.078606 8.404604 7.536516 6.159283 36 H 2.898514 4.227044 5.275307 5.303242 4.311953 37 H 1.085377 2.131232 3.391035 3.874342 3.404065 38 H 2.146027 1.084664 2.159618 3.410368 3.873975 39 H 3.873870 3.410647 2.158438 1.084818 2.147428 40 H 3.397153 3.873833 3.396834 2.142197 1.084532 41 H 8.358053 9.164743 8.786415 7.490547 6.489529 42 H 11.973865 12.987595 12.826939 11.606725 10.467901 43 H 11.059093 12.229268 12.340649 11.284409 10.009328 44 H 6.900563 8.073670 8.388603 7.595236 6.336714 45 H 5.410251 6.478272 6.703434 5.916110 4.726240 46 H 6.401294 7.383195 7.271289 6.124371 4.903822 47 H 6.739473 7.889080 8.058621 7.110454 5.812207 48 H 7.804653 8.901993 8.906213 7.796524 6.521592 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386517 0.000000 29 C 2.829113 2.432017 1.386583 0.000000 30 C 2.446452 2.789034 2.382191 1.390808 0.000000 31 C 1.395508 2.379782 2.720506 2.394643 1.385366 32 H 5.248139 5.132284 5.756688 6.433172 6.520118 33 H 3.249141 3.990504 4.374548 4.168368 3.448800 34 H 3.190420 3.605473 4.991221 5.875322 5.632387 35 H 2.738442 4.010498 4.962381 5.021947 4.076614 36 H 7.258599 8.306749 9.587401 9.987699 9.142083 37 H 8.387856 9.225432 10.589699 11.211412 10.541664 38 H 10.113617 10.730715 12.117193 12.921129 12.423006 39 H 8.164325 8.243786 9.544748 10.661248 10.607636 40 H 5.881633 6.149205 7.502904 8.499222 8.314205 41 H 2.149366 1.082541 2.147438 3.406404 3.871444 42 H 3.912630 3.407838 2.148998 1.083724 2.163940 43 H 3.413118 3.872413 3.379951 2.163979 1.083937 44 H 2.842886 4.112163 5.072616 5.135267 4.183852 45 H 3.455373 4.439178 5.670012 6.125144 5.454928 46 H 3.358220 3.688505 4.795861 5.524080 5.311168 47 H 4.011518 4.717428 5.645452 5.992747 5.456636 48 H 2.671043 3.160914 3.926816 4.285570 3.934756 31 32 33 34 35 31 C 0.000000 32 H 5.959651 0.000000 33 H 2.915724 4.162240 0.000000 34 H 4.430113 5.240808 5.166346 0.000000 35 H 2.811688 7.066581 4.512773 3.499603 0.000000 36 H 7.778330 9.212617 8.201175 5.278012 5.188228 37 H 9.161339 9.310778 9.278531 5.753827 6.831113 38 H 11.067276 10.214378 11.034603 7.127908 8.952357 39 H 9.444029 8.087540 9.746575 5.015479 8.070658 40 H 7.103528 6.918529 7.697073 2.718219 5.607889 41 H 3.369313 4.924570 4.660547 3.168655 4.496328 42 H 3.388654 7.129607 4.929890 6.929142 6.027662 43 H 2.136632 7.269059 3.787154 6.553433 4.554772 44 H 2.917162 5.169826 2.585805 3.583773 2.490749 45 H 4.139734 4.683892 3.746285 2.452936 3.192937 46 H 4.316165 7.396634 6.334230 2.595522 3.060780 47 H 4.470138 8.580088 6.724796 3.866279 2.512198 48 H 3.141916 7.651698 5.715939 3.690707 2.475987 36 37 38 39 40 36 H 0.000000 37 H 2.232528 0.000000 38 H 4.672839 2.455193 0.000000 39 H 6.326125 4.959128 4.305894 0.000000 40 H 4.797650 4.301065 4.958490 2.472301 0.000000 41 H 8.237703 8.918358 10.221720 7.419490 5.479740 42 H 11.050431 12.294150 13.996111 11.648409 9.526972 43 H 9.632744 11.168454 13.153098 11.559672 9.226717 44 H 5.659502 6.926249 8.896507 8.116807 5.881213 45 H 4.794430 5.593164 7.336019 6.441170 4.346232 46 H 5.854958 6.833476 8.402199 6.358357 4.044491 47 H 5.454258 6.915287 8.807138 7.538679 5.181095 48 H 6.740289 8.084799 9.888101 8.063853 5.691682 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954916 2.522302 0.000000 44 H 4.582463 6.140340 4.649365 0.000000 45 H 4.488165 7.182012 6.123593 1.771785 0.000000 46 H 3.499396 6.486214 6.157111 4.703003 4.368840 47 H 4.866775 6.911455 6.055226 4.825431 4.893554 48 H 3.484744 5.187341 4.658451 4.424999 4.773922 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400331 0.0702281 0.0646317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6593928565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000521 -0.000263 0.000359 Rot= 1.000000 0.000001 -0.000014 -0.000015 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2316 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2316 856. Error on total polarization charges = 0.01029 SCF Done: E(RM06L) = -1795.28978605 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008025 -0.000032079 0.000012933 2 9 0.000007403 0.000013030 0.000008401 3 9 -0.000003590 -0.000000639 -0.000000739 4 8 -0.000059488 -0.000062942 0.000079234 5 7 -0.000121904 0.000170243 0.000101265 6 7 0.000033698 -0.000064574 -0.000114663 7 7 0.000002520 -0.000010114 -0.000011797 8 7 0.000012212 0.000023442 0.000002520 9 7 -0.010059226 0.006882678 -0.009591212 10 6 0.000003505 -0.000011820 -0.000017897 11 6 -0.000008484 0.000015474 0.000008276 12 6 0.000013223 -0.000051125 -0.000063194 13 6 0.000029546 -0.000014797 0.000002364 14 6 -0.000039226 0.000021908 -0.000090303 15 6 -0.000018024 -0.000004232 0.000004947 16 6 0.000018747 0.000007955 0.000012582 17 6 -0.000016071 0.000005334 0.000000409 18 6 0.000025488 -0.000012011 0.000002454 19 6 0.009792145 -0.006695201 0.009328242 20 6 -0.000041770 0.000028223 -0.000037229 21 6 0.000031186 -0.000033141 0.000075211 22 6 -0.000193126 0.000078417 0.000065593 23 6 0.000336285 -0.000230048 0.000322995 24 6 0.000042747 0.000030276 -0.000218831 25 6 0.000074721 -0.000035836 0.000023527 26 6 0.000111773 0.000009124 0.000012216 27 6 -0.000024895 -0.000039503 -0.000015137 28 6 -0.000002517 -0.000001058 -0.000001081 29 6 -0.000002953 -0.000000741 -0.000000088 30 6 -0.000004037 -0.000002026 -0.000000127 31 6 0.000014258 0.000019786 0.000005719 32 1 -0.000000542 0.000001620 0.000000292 33 1 -0.000007528 0.000008362 0.000018331 34 1 0.000006255 0.000010740 0.000001229 35 1 0.000009403 0.000015934 0.000003097 36 1 0.000000762 0.000003569 0.000003388 37 1 0.000009197 -0.000005352 0.000006989 38 1 0.000003696 0.000002041 -0.000007723 39 1 -0.000006142 0.000002418 -0.000000179 40 1 0.000006933 -0.000004482 0.000004242 41 1 0.000001485 0.000004675 0.000000811 42 1 -0.000003592 -0.000001061 -0.000000464 43 1 -0.000001370 0.000001295 0.000001367 44 1 -0.000066726 -0.000102998 0.000043669 45 1 0.000105591 0.000058473 0.000013843 46 1 -0.000004702 -0.000003254 0.000004963 47 1 -0.000003834 0.000003210 -0.000003028 48 1 0.000004994 0.000000808 0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.010059226 RMS 0.001804364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510743 RMS 0.000962755 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 Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316433 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23558 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56957 0.00000 0.00000 0.00000 0.00000 2.56958 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66526 0.00000 0.00000 0.00000 0.00000 2.66527 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R9 2.73356 -0.00000 0.00000 -0.00001 -0.00001 2.73355 R10 2.50689 0.00000 0.00000 0.00000 0.00000 2.50689 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50104 -0.00000 0.00000 -0.00000 -0.00000 2.50104 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93019 0.00000 0.00000 0.00001 0.00001 2.93019 R19 2.06353 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63713 -0.00000 0.00000 -0.00001 -0.00001 2.63712 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85553 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A4 2.12227 0.00001 0.00000 0.00002 0.00002 2.12229 A5 2.24114 -0.00001 0.00000 -0.00004 -0.00004 2.24110 A6 1.77562 -0.00000 0.00000 -0.00001 -0.00001 1.77561 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77903 A8 1.95383 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02247 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14680 -0.00000 0.00000 -0.00000 -0.00000 2.14679 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13657 -0.00000 0.00000 -0.00002 -0.00002 2.13656 A14 2.21393 0.00001 0.00000 0.00002 0.00002 2.21395 A15 1.96441 0.00000 0.00000 0.00001 0.00001 1.96442 A16 1.88072 -0.00001 0.00000 -0.00003 -0.00003 1.88069 A17 1.88243 0.00001 0.00000 0.00004 0.00004 1.88247 A18 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A19 1.90901 -0.00001 0.00000 -0.00002 -0.00002 1.90899 A20 1.89205 -0.00000 0.00000 -0.00001 -0.00001 1.89205 A21 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A22 1.92673 0.00000 0.00000 0.00001 0.00001 1.92674 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.90543 -0.00000 0.00000 -0.00002 -0.00002 1.90542 A25 1.92148 0.00001 0.00000 0.00003 0.00003 1.92151 A26 1.93001 -0.00001 0.00000 -0.00002 -0.00002 1.92999 A27 1.93907 0.00000 0.00000 0.00001 0.00001 1.93907 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88109 -0.00000 0.00000 -0.00001 -0.00001 1.88108 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90413 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98741 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08856 A47 2.20325 -0.00001 0.00000 -0.00004 -0.00004 2.20321 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11069 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08071 0.00001 0.00000 0.00002 0.00002 2.08073 A65 2.09176 -0.00001 0.00000 -0.00004 -0.00004 2.09173 A66 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A67 2.13641 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08984 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 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-0.00002 -0.01035 D11 -3.13411 -0.00001 0.00000 -0.00002 -0.00002 -3.13413 D12 -3.04793 0.00004 0.00000 0.00014 0.00014 -3.04779 D13 0.11147 0.00005 0.00000 0.00015 0.00015 0.11161 D14 -1.41003 0.00010 0.00000 0.00031 0.00031 -1.40973 D15 2.73661 0.00010 0.00000 0.00032 0.00032 2.73693 D16 0.69738 0.00010 0.00000 0.00032 0.00032 0.69770 D17 1.61659 0.00004 0.00000 0.00012 0.00012 1.61671 D18 -0.51995 0.00004 0.00000 0.00013 0.00013 -0.51981 D19 -2.55918 0.00004 0.00000 0.00014 0.00014 -2.55904 D20 -0.00414 -0.00000 0.00000 -0.00001 -0.00001 -0.00415 D21 3.12796 -0.00000 0.00000 -0.00002 -0.00002 3.12794 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D24 0.00712 0.00000 0.00000 0.00001 0.00001 0.00713 D25 3.12993 0.00000 0.00000 0.00001 0.00001 3.12994 D26 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D27 3.14058 0.00000 0.00000 0.00001 0.00001 3.14060 D28 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D29 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D30 1.14410 0.00011 0.00000 0.00037 0.00037 1.14447 D31 -3.02547 0.00011 0.00000 0.00037 0.00037 -3.02510 D32 -0.90373 0.00011 0.00000 0.00036 0.00036 -0.90337 D33 -3.03238 0.00010 0.00000 0.00034 0.00034 -3.03205 D34 -0.91877 0.00011 0.00000 0.00034 0.00034 -0.91843 D35 1.20297 0.00010 0.00000 0.00032 0.00032 1.20330 D36 -0.94799 0.00010 0.00000 0.00032 0.00032 -0.94767 D37 1.16562 0.00010 0.00000 0.00032 0.00032 1.16595 D38 -2.99582 0.00010 0.00000 0.00031 0.00031 -2.99551 D39 -1.00612 0.00001 0.00000 0.00003 0.00003 -1.00609 D40 1.13289 0.00001 0.00000 0.00003 0.00003 1.13292 D41 -3.09134 0.00001 0.00000 0.00002 0.00002 -3.09131 D42 -3.11256 0.00001 0.00000 0.00003 0.00003 -3.11253 D43 -0.97356 0.00001 0.00000 0.00003 0.00003 -0.97352 D44 1.08540 0.00001 0.00000 0.00003 0.00003 1.08543 D45 1.05406 0.00000 0.00000 0.00002 0.00002 1.05407 D46 -3.09012 0.00001 0.00000 0.00002 0.00002 -3.09010 D47 -1.03116 0.00000 0.00000 0.00001 0.00001 -1.03115 D48 -0.00367 0.00004 0.00000 0.00012 0.00012 -0.00355 D49 -3.11307 0.00003 0.00000 0.00011 0.00011 -3.11296 D50 2.07494 0.00004 0.00000 0.00013 0.00013 2.07507 D51 -1.03446 0.00004 0.00000 0.00012 0.00012 -1.03433 D52 -2.10120 0.00004 0.00000 0.00012 0.00012 -2.10108 D53 1.07258 0.00003 0.00000 0.00011 0.00011 1.07269 D54 1.01920 0.00001 0.00000 0.00002 0.00002 1.01922 D55 3.11560 0.00001 0.00000 0.00002 0.00002 3.11563 D56 -1.07380 0.00001 0.00000 0.00002 0.00002 -1.07377 D57 -1.12142 0.00000 0.00000 0.00000 0.00000 -1.12141 D58 0.97499 0.00000 0.00000 0.00000 0.00000 0.97499 D59 3.06877 0.00000 0.00000 0.00000 0.00000 3.06878 D60 3.09061 0.00000 0.00000 0.00001 0.00001 3.09062 D61 -1.09617 0.00000 0.00000 0.00001 0.00001 -1.09616 D62 0.99761 0.00000 0.00000 0.00001 0.00001 0.99763 D63 2.27216 0.00002 0.00000 0.00007 0.00007 2.27223 D64 -0.87333 0.00002 0.00000 0.00006 0.00006 -0.87327 D65 -1.86289 0.00003 0.00000 0.00009 0.00009 -1.86281 D66 1.27481 0.00002 0.00000 0.00007 0.00007 1.27488 D67 0.21778 0.00003 0.00000 0.00009 0.00009 0.21787 D68 -2.92770 0.00002 0.00000 0.00007 0.00007 -2.92763 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D71 3.11554 0.00000 0.00000 0.00001 0.00001 3.11554 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01724 D73 3.00834 0.00000 0.00000 0.00001 0.00001 3.00835 D74 -0.13400 0.00000 0.00000 0.00001 0.00001 -0.13399 D75 -0.14252 0.00000 0.00000 0.00001 0.00001 -0.14251 D76 2.99833 0.00000 0.00000 0.00001 0.00001 2.99834 D77 3.13662 0.00000 0.00000 0.00001 0.00001 3.13663 D78 -0.01584 0.00000 0.00000 0.00000 0.00000 -0.01583 D79 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00423 D80 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D81 -3.13803 -0.00000 0.00000 -0.00000 -0.00000 -3.13803 D82 -0.00276 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D83 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00284 D84 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D85 0.00277 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-0.00000 0.00000 -0.00001 -0.00001 -0.00555 D104 3.13350 -0.00000 0.00000 -0.00001 -0.00001 3.13349 D105 -0.00029 0.00001 0.00000 0.00004 0.00004 -0.00025 D106 3.11652 0.00001 0.00000 0.00002 0.00002 3.11654 D107 -3.11079 0.00001 0.00000 0.00003 0.00003 -3.11076 D108 0.00603 0.00000 0.00000 0.00001 0.00001 0.00603 D109 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D110 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D112 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D113 -3.13765 0.00000 0.00000 0.00001 0.00001 -3.13764 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00284 0.00000 0.00000 0.00001 0.00001 0.00284 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00247 -0.00000 0.00000 -0.00001 -0.00001 -0.00248 D118 3.13390 -0.00000 0.00000 -0.00001 -0.00001 3.13388 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00424 -0.00000 0.00000 -0.00001 -0.00001 -0.00425 D121 3.11512 -0.00001 0.00000 -0.00002 -0.00002 3.11510 D122 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D123 -0.02135 -0.00001 0.00000 -0.00002 -0.00002 -0.02137 D124 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031886 0.000006 NO RMS Displacement 0.003164 0.000004 NO Predicted change in Energy=-8.225330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898312 8.113632 6.742426 2 9 0 -1.877215 10.886708 2.943618 3 9 0 2.409506 9.401537 -0.036573 4 8 0 1.161179 8.355438 4.470199 5 7 0 1.095354 11.268878 4.971295 6 7 0 2.336198 11.024368 5.468020 7 7 0 2.343958 12.885471 4.157109 8 7 0 -0.469546 7.312960 6.523124 9 7 0 3.574177 3.998646 12.055500 10 6 0 3.036406 12.024578 4.949249 11 6 0 1.125430 12.370151 4.192685 12 6 0 -0.003094 10.353815 5.191580 13 6 0 0.022556 9.148239 4.216764 14 6 0 -1.280798 8.306317 4.407066 15 6 0 -1.282402 7.080874 3.493978 16 6 0 -1.425826 7.885234 5.839624 17 6 0 -2.153647 7.390860 8.104245 18 6 0 -0.858826 7.028242 7.815061 19 6 0 2.828388 4.508704 11.344236 20 6 0 0.084267 6.384622 8.730539 21 6 0 -0.218528 6.223199 10.092427 22 6 0 0.674251 5.608838 10.952088 23 6 0 1.905294 5.139754 10.464120 24 6 0 2.221009 5.298254 9.105753 25 6 0 1.318186 5.913475 8.254979 26 6 0 0.137209 9.638554 2.782876 27 6 0 1.234010 9.282933 1.995965 28 6 0 1.338935 9.762506 0.699265 29 6 0 0.387870 10.597739 0.133158 30 6 0 -0.707514 10.963882 0.908024 31 6 0 -0.810081 10.483757 2.203476 32 1 0 4.090770 12.137910 5.161686 33 1 0 0.243619 12.754725 3.697704 34 1 0 0.999584 7.908287 5.320832 35 1 0 -2.131467 8.944942 4.150678 36 1 0 -2.705092 7.260622 9.024215 37 1 0 -1.159522 6.590885 10.489113 38 1 0 0.430600 5.491570 12.002493 39 1 0 3.170952 4.936103 8.727263 40 1 0 1.560143 6.030394 7.204274 41 1 0 1.999802 8.635290 2.403415 42 1 0 0.505294 10.952584 -0.884070 43 1 0 -1.479370 11.619898 0.522277 44 1 0 -0.932362 10.917442 5.085822 45 1 0 0.064752 9.990259 6.219535 46 1 0 -0.410941 6.454277 3.698154 47 1 0 -2.183168 6.483487 3.650964 48 1 0 -1.251348 7.382172 2.443731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812851 0.000000 3 F 8.705542 5.428006 0.000000 4 O 4.658428 4.239058 4.792039 0.000000 5 N 5.389049 3.618521 5.503881 2.956952 0.000000 6 N 6.123446 4.913695 5.739294 3.082127 1.358754 7 N 7.545575 4.825548 5.452437 4.692355 2.198928 8 N 2.566725 5.250340 7.461951 2.821440 4.528396 9 N 9.330326 12.656597 13.295334 9.074193 10.449248 10 C 7.330202 5.427796 5.668489 4.148320 2.083087 11 C 6.388242 3.574444 5.324297 4.024452 1.349052 12 C 3.975655 2.974834 5.836185 2.422691 1.446532 13 C 3.997606 2.872682 4.883909 1.410399 2.493456 14 C 2.847347 3.025857 5.879097 2.443287 3.839430 15 C 3.772290 3.891153 5.610744 2.923800 5.037416 16 C 1.742250 4.195170 7.179042 2.964626 4.308061 17 C 1.712155 6.239346 9.546628 5.012461 5.950664 18 C 2.547179 6.297288 8.829648 4.126739 5.467067 19 C 8.183353 11.549546 12.395084 8.051667 9.450806 20 C 3.979679 7.589772 9.558806 4.816052 6.245812 21 C 4.688015 8.695115 10.936409 6.169237 7.308294 22 C 6.062875 9.924791 11.753568 7.056614 8.245196 23 C 6.765323 10.192782 11.343791 6.842618 8.270024 24 C 6.302310 9.273519 10.022704 5.653138 7.349094 25 C 4.990728 7.946961 9.061314 4.506928 6.285903 26 C 5.217070 2.375212 3.628884 2.354136 2.892262 27 C 6.400957 3.626274 2.350972 2.643366 3.579916 28 C 7.562595 4.079775 1.348287 4.028819 4.536379 29 C 7.787952 3.621160 2.355147 4.943262 4.935436 30 C 6.853011 2.348999 3.612340 4.794276 4.455730 31 C 5.529943 1.359762 4.068754 3.681527 3.450786 32 H 8.218322 6.488619 6.110343 4.834021 3.124737 33 H 6.378229 2.925076 5.466238 4.559867 2.134298 34 H 4.154117 4.774737 5.737549 0.974492 3.380077 35 H 2.827771 2.300455 6.193705 3.360227 4.060353 36 H 2.443670 7.127941 10.622641 6.073363 6.850961 37 H 4.402251 8.712272 11.464196 6.687797 7.577229 38 H 6.754640 10.793365 12.811831 8.091411 9.124523 39 H 7.132478 9.713097 9.865330 5.818388 7.649801 40 H 4.942773 7.317950 8.032178 3.611117 5.713487 41 H 6.564348 4.515746 2.590084 2.247933 3.787852 42 H 8.820864 4.509089 2.598080 5.986948 5.893515 43 H 7.279942 2.561004 4.511850 5.763270 5.152299 44 H 3.804030 2.341523 6.301189 3.365378 2.061129 45 H 3.546109 3.912350 6.706963 2.633433 2.062792 46 H 4.267091 4.729242 5.530773 2.584962 5.202903 47 H 3.567344 4.470157 6.573097 3.919184 5.949113 48 H 4.661148 3.594909 4.861234 3.297591 5.196352 6 7 8 9 10 6 N 0.000000 7 N 2.276455 0.000000 8 N 4.770743 6.675830 0.000000 9 N 9.710214 11.952977 7.612066 0.000000 10 C 1.326587 1.359451 6.080142 10.733293 0.000000 11 C 2.214400 1.323491 5.792242 11.743181 2.084140 12 C 2.449152 3.603896 3.352221 10.014910 3.476886 13 C 3.230857 4.399928 2.988262 10.028863 4.230030 14 C 4.647159 5.845510 2.474386 10.031218 5.723433 15 C 5.704581 6.876305 3.144888 10.314365 6.723847 16 C 4.913764 6.484173 1.307341 8.873708 6.151297 17 C 6.349076 8.123982 2.311322 7.741285 7.639502 18 C 5.629015 7.612199 1.379024 6.841878 6.953351 19 C 8.787836 11.048063 6.479456 1.149894 9.870537 20 C 6.102661 8.263383 2.457886 5.378449 7.404214 21 C 7.138837 9.283329 3.740390 4.815278 8.408500 22 C 7.884481 10.095001 4.881396 3.495684 9.098108 23 C 7.731455 9.998347 5.088629 2.572895 8.893482 24 C 6.784892 9.059252 4.238879 3.495862 7.948888 25 C 5.909714 8.151900 2.855498 4.816640 7.157214 26 C 3.737115 4.159414 4.445896 11.384325 4.334931 27 C 4.037645 4.345206 5.222840 11.601479 4.414423 28 C 5.032679 4.766516 6.571773 12.929905 5.104972 29 C 5.695501 5.025154 7.235785 13.994384 5.678498 30 C 5.482827 4.853920 6.701880 13.824384 5.610125 31 C 4.566024 4.419601 5.369290 12.583352 4.970801 32 H 2.100557 2.149273 6.777177 10.678912 1.081507 33 H 3.241456 2.153966 6.172876 12.554452 3.146289 34 H 3.393842 5.285259 1.989538 8.201803 4.607665 35 H 5.100925 5.962990 3.324733 10.931900 6.068673 36 H 7.226819 8.990025 3.354976 7.697947 8.500908 37 H 7.555608 9.591166 4.089808 5.619713 8.821617 38 H 8.771688 10.949007 5.843904 3.480476 9.960857 39 H 6.956038 9.206666 4.874516 3.481174 8.033553 40 H 5.343840 7.542656 2.495712 5.631938 6.572270 41 H 3.900341 4.610632 4.981790 10.823117 4.363839 42 H 6.611082 5.703528 8.310457 15.006924 6.448512 43 H 6.274838 5.425082 7.455174 14.718595 6.336725 44 H 3.292566 3.933181 3.907982 10.805324 4.122562 45 H 2.606458 4.222633 2.746920 9.070500 3.818745 46 H 5.618268 7.011446 2.953172 9.578962 6.669160 47 H 6.659277 7.857255 3.445842 10.486070 7.722253 48 H 5.939899 6.793246 4.154208 11.274752 6.798117 11 12 13 14 15 11 C 0.000000 12 C 2.517334 0.000000 13 C 3.405529 1.550592 0.000000 14 C 4.727647 2.537763 1.563260 0.000000 15 C 5.853400 3.902643 2.549379 1.528215 0.000000 16 C 5.416253 2.921989 2.515287 1.500188 2.483872 17 C 7.130637 4.678418 4.789232 3.907564 4.702097 18 C 6.752398 4.321385 4.268368 3.664146 4.342113 19 C 10.763229 8.946384 8.955380 8.912441 9.227199 20 C 7.583053 5.318492 5.292972 4.924300 5.456566 21 C 8.625439 6.413011 6.567907 6.147448 6.738468 22 C 9.571230 7.493801 7.636534 7.344108 7.849763 23 C 9.603006 7.656896 7.657814 7.540968 7.906468 24 C 8.680452 6.769496 6.599832 6.587013 6.851542 25 C 7.630731 5.553991 5.333811 5.223681 5.549145 26 C 3.228895 2.516573 1.519733 2.534481 3.010430 27 C 3.790552 3.590149 2.533320 3.618211 3.664074 28 C 4.364560 4.725630 3.805651 4.767733 4.676855 29 C 4.490567 5.079368 4.348602 5.128485 5.143273 30 C 4.015753 4.383747 3.844128 4.431095 4.700575 31 C 3.355836 3.097883 2.555430 3.133470 3.669891 32 H 3.128280 4.465827 5.136280 6.641107 7.564776 33 H 1.081894 2.838468 3.650347 4.755563 5.879016 34 H 4.603997 2.646257 1.926404 2.488682 3.038003 35 H 4.726648 2.756515 2.164605 1.094174 2.151026 36 H 8.007738 5.617627 5.840783 4.943698 5.713132 37 H 8.846803 6.600063 6.876026 6.320499 7.013352 38 H 10.430281 8.379621 8.611347 8.279021 8.823552 39 H 8.944922 7.206055 6.928138 7.059782 7.198589 40 H 7.032152 5.018627 4.583704 4.590767 4.790601 41 H 4.232635 3.839112 2.731456 3.858131 3.791886 42 H 5.307307 6.126215 5.432054 6.179724 6.111735 43 H 4.562868 5.058137 4.691920 5.109877 5.428862 44 H 2.672558 1.091970 2.190253 2.720311 4.168422 45 H 3.301067 1.092459 2.172986 2.816240 4.208087 46 H 6.132093 4.195600 2.777465 2.165470 1.092591 47 H 6.774444 4.701666 3.505175 2.169947 1.092198 48 H 5.795502 4.235502 2.808108 2.170160 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429534 0.000000 18 C 2.226718 1.375383 0.000000 19 C 7.733049 6.604925 5.691985 0.000000 20 C 3.590209 2.532394 1.463479 4.228556 0.000000 21 C 4.722950 3.010147 2.498894 3.713518 1.404450 22 C 5.977423 4.391221 3.769081 2.450384 2.425944 23 C 6.326135 5.206870 4.268988 1.423001 2.805555 24 C 5.537098 4.951730 3.760868 2.450124 2.426241 25 C 4.153477 3.776110 2.485078 3.714512 1.403813 26 C 3.854986 6.214267 5.755754 10.337054 6.779791 27 C 4.878730 7.236521 6.582209 10.617226 7.421361 28 C 6.131178 8.523882 7.933531 11.963959 8.802594 29 C 6.573502 8.960000 8.561962 12.989255 9.579013 30 C 5.857877 8.163539 7.951057 12.770530 9.098806 31 C 4.511434 6.796341 6.590360 11.510570 7.759209 32 H 6.998406 8.377701 7.592603 9.900622 7.866963 33 H 5.575555 7.344081 7.138671 11.538949 8.119916 34 H 2.480381 4.237686 3.232545 7.154235 3.845187 35 H 2.115053 4.248100 4.326784 9.799370 5.695599 36 H 3.488306 1.080462 2.219178 6.601132 2.938391 37 H 4.833633 2.704782 2.726216 4.579316 2.163825 38 H 6.867088 5.047967 4.643120 2.673708 3.409277 39 H 6.177880 5.896214 4.631228 2.673680 3.409669 40 H 3.770770 4.056236 2.687038 4.589474 2.152480 41 H 4.909689 7.162346 6.327738 9.881981 6.983357 42 H 7.638451 10.027246 9.640341 14.016128 10.652899 43 H 6.498059 8.707792 8.640202 13.647002 9.860459 44 H 3.163228 4.799916 4.751845 9.715087 5.904571 45 H 2.607160 3.902602 3.488875 7.996730 4.393876 46 H 2.768307 4.829891 4.180784 8.528838 5.057171 47 H 2.707156 4.544877 4.403447 9.391586 5.563552 48 H 3.437383 5.731983 5.397270 10.203923 6.504070 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789334 2.428554 1.403553 0.000000 25 C 2.415291 2.789597 2.413223 1.384702 0.000000 26 C 8.075935 9.124859 9.075618 7.947276 6.724198 27 C 8.776362 9.696621 9.451255 8.209806 7.108839 28 C 10.157947 11.082200 10.818641 9.559113 8.479640 29 C 10.894556 11.917231 11.782230 10.580755 9.421878 30 C 10.347291 11.465993 11.492006 10.386449 9.142637 31 C 8.985424 10.124539 10.206365 9.149774 7.876401 32 H 8.824175 9.371774 9.048000 8.113727 7.483267 33 H 9.152426 10.191920 10.321499 9.421041 8.290124 34 H 5.204943 6.091334 5.910880 4.757076 3.562303 35 H 6.809670 8.078417 8.404431 7.536255 6.159155 36 H 2.898331 4.226706 5.275136 5.303206 4.311994 37 H 1.085367 2.131076 3.391091 3.874605 3.404302 38 H 2.145926 1.084651 2.159881 3.410870 3.874231 39 H 3.874127 3.411149 2.158712 1.084805 2.147336 40 H 3.397392 3.874097 3.396906 2.142054 1.084526 41 H 8.358234 9.164950 8.786505 7.490399 6.489506 42 H 11.973909 12.987641 12.826942 11.606536 10.467839 43 H 11.059017 12.229141 12.340522 11.284150 10.009209 44 H 6.900114 8.073138 8.388090 7.594660 6.336261 45 H 5.410202 6.478071 6.703096 5.915624 4.725918 46 H 6.401339 7.383222 7.271259 6.124187 4.903774 47 H 6.739436 7.888997 8.058550 7.110293 5.812172 48 H 7.804645 8.901954 8.906148 7.796314 6.521517 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386517 0.000000 29 C 2.829111 2.432019 1.386584 0.000000 30 C 2.446451 2.789035 2.382191 1.390807 0.000000 31 C 1.395505 2.379779 2.720501 2.394639 1.385364 32 H 5.247491 5.131643 5.755723 6.431927 6.518858 33 H 3.249424 3.991257 4.375355 4.168858 3.448780 34 H 3.190413 3.605461 4.991209 5.875313 5.632381 35 H 2.738407 4.010419 4.962293 5.021878 4.076587 36 H 7.258619 8.306779 9.587407 9.987675 9.142046 37 H 8.387842 9.225491 10.589740 11.211383 10.541569 38 H 10.113599 10.730820 12.117299 12.921141 12.422911 39 H 8.164091 8.243607 9.544591 10.661065 10.607409 40 H 5.881523 6.149134 7.502848 8.499149 8.314104 41 H 2.149367 1.082540 2.147438 3.406405 3.871446 42 H 3.912628 3.407839 2.148998 1.083724 2.163940 43 H 3.413116 3.872414 3.379951 2.163980 1.083937 44 H 2.843079 4.112421 5.072923 5.135572 4.184101 45 H 3.455368 4.439146 5.669991 6.125146 5.454950 46 H 3.358247 3.688443 4.795809 5.524090 5.311245 47 H 4.011506 4.717311 5.645326 5.992684 5.456667 48 H 2.671024 3.160758 3.926667 4.285517 3.934819 31 32 33 34 35 31 C 0.000000 32 H 5.958655 0.000000 33 H 2.915526 4.162244 0.000000 34 H 4.430107 5.241228 5.166623 0.000000 35 H 2.811692 7.066358 4.512280 3.499628 0.000000 36 H 7.778313 9.213621 8.200719 5.278176 5.188193 37 H 9.161242 9.312171 9.278198 5.753991 6.830961 38 H 11.067157 10.216033 11.034396 7.128033 8.952149 39 H 9.443776 8.088599 9.746620 5.015226 8.070414 40 H 7.103407 6.919393 7.697135 2.718099 5.607765 41 H 3.369310 4.924282 4.661449 3.168642 4.496242 42 H 3.388651 7.128240 4.930400 6.929133 6.027589 43 H 2.136631 7.267662 3.786801 6.553427 4.554768 44 H 2.917354 5.169831 2.585616 3.583666 2.490604 45 H 4.139758 4.684044 3.746184 2.452792 3.193155 46 H 4.316259 7.396689 6.334358 2.595536 3.060784 47 H 4.470208 8.580040 6.724575 3.866319 2.512200 48 H 3.142017 7.651310 5.715916 3.690691 2.475990 36 37 38 39 40 36 H 0.000000 37 H 2.232322 0.000000 38 H 4.672499 2.455055 0.000000 39 H 6.326094 4.959377 4.306414 0.000000 40 H 4.797694 4.301267 4.958740 2.472181 0.000000 41 H 8.237763 8.918488 10.221921 7.419342 5.479693 42 H 11.050398 12.294118 13.996134 11.648241 9.526908 43 H 9.632686 11.168308 13.152937 11.559430 9.226607 44 H 5.659139 6.925767 8.895959 8.116262 5.880787 45 H 4.794704 5.593200 7.335847 6.440628 4.345853 46 H 5.854933 6.833459 8.402204 6.358203 4.044468 47 H 5.454188 6.915177 8.807026 7.538555 5.181088 48 H 6.740246 8.084723 9.888035 8.063670 5.691621 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954917 2.522303 0.000000 44 H 4.582696 6.140660 4.649581 0.000000 45 H 4.488110 7.182016 6.123625 1.771781 0.000000 46 H 3.499264 6.486219 6.157222 4.702908 4.368846 47 H 4.866608 6.911382 6.055306 4.825276 4.893685 48 H 3.484524 5.187283 4.658573 4.424989 4.773985 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401994 0.0702758 0.0646833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5469369312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000526 0.000205 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2077 339. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904041 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009013 0.000000008 -0.000064580 2 9 0.000006990 0.000015686 0.000007154 3 9 -0.000000918 -0.000001324 -0.000002961 4 8 -0.000052116 -0.000056741 0.000068638 5 7 -0.000121127 0.000171721 0.000099014 6 7 0.000031456 -0.000063519 -0.000115715 7 7 0.000006683 -0.000008457 -0.000011717 8 7 0.000000482 0.000030102 0.000026667 9 7 0.030572915 -0.020907622 0.029133691 10 6 0.000004243 -0.000009605 -0.000019352 11 6 -0.000009215 0.000013341 0.000011300 12 6 0.000010467 -0.000054811 -0.000061702 13 6 0.000019782 -0.000021748 0.000001940 14 6 -0.000037499 0.000016775 -0.000086610 15 6 -0.000015691 0.000004857 0.000000970 16 6 -0.000049649 0.000042897 -0.000011231 17 6 0.000051449 -0.000023695 0.000001086 18 6 -0.000076076 0.000024480 -0.000009701 19 6 -0.029736787 0.020341184 -0.028344616 20 6 0.000133487 -0.000082183 0.000115450 21 6 -0.000088709 0.000096012 -0.000228761 22 6 0.000598220 -0.000235322 -0.000198834 23 6 -0.001012841 0.000697408 -0.000984464 24 6 -0.000122524 -0.000091248 0.000661618 25 6 -0.000219228 0.000118693 -0.000070496 26 6 0.000116016 0.000010389 0.000016118 27 6 -0.000026009 -0.000038270 -0.000016998 28 6 -0.000005478 -0.000000143 0.000000031 29 6 -0.000001533 -0.000001249 -0.000001045 30 6 -0.000005271 -0.000001579 0.000000163 31 6 0.000015019 0.000019085 0.000005440 32 1 -0.000000235 0.000001855 0.000000140 33 1 -0.000007389 0.000007841 0.000018096 34 1 -0.000006024 0.000002717 0.000015673 35 1 0.000009540 0.000016142 0.000000409 36 1 0.000007678 0.000000655 -0.000000500 37 1 -0.000019180 0.000014321 -0.000017662 38 1 0.000001554 -0.000004733 0.000023942 39 1 0.000023400 -0.000009169 -0.000005437 40 1 -0.000018137 0.000011142 -0.000014987 41 1 0.000001407 0.000004398 0.000001956 42 1 -0.000003514 -0.000001052 -0.000000702 43 1 -0.000001470 0.000001490 0.000001078 44 1 -0.000067118 -0.000104009 0.000044186 45 1 0.000104978 0.000056126 0.000012691 46 1 -0.000004039 -0.000003950 0.000005109 47 1 -0.000004727 0.000003621 -0.000001539 48 1 0.000005752 -0.000002518 -0.000002949 ------------------------------------------------------------------- Cartesian Forces: Max 0.030572915 RMS 0.005480905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122181 RMS 0.002924055 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 -- RFO/linear search Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314952 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56958 0.00000 0.00000 0.00000 0.00000 2.56958 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66527 -0.00000 0.00000 -0.00000 -0.00000 2.66527 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R9 2.73355 0.00000 0.00000 0.00000 0.00000 2.73355 R10 2.50689 0.00000 0.00000 0.00000 0.00000 2.50689 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50104 0.00000 0.00000 0.00000 0.00000 2.50104 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93019 -0.00000 0.00000 -0.00000 -0.00000 2.93019 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63712 0.00000 0.00000 0.00000 0.00000 2.63712 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85554 -0.00001 0.00000 -0.00001 -0.00001 1.85552 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12229 0.00001 0.00000 0.00001 0.00001 2.12230 A5 2.24110 -0.00001 0.00000 -0.00001 -0.00001 2.24109 A6 1.77561 0.00000 0.00000 0.00000 0.00000 1.77561 A7 1.77903 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02247 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13656 -0.00001 0.00000 -0.00001 -0.00001 2.13655 A14 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A15 1.96442 0.00001 0.00000 0.00001 0.00001 1.96443 A16 1.88069 -0.00001 0.00000 -0.00001 -0.00001 1.88068 A17 1.88247 0.00001 0.00000 0.00001 0.00001 1.88248 A18 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A19 1.90899 -0.00001 0.00000 -0.00001 -0.00001 1.90898 A20 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A21 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A22 1.92674 -0.00000 0.00000 -0.00001 -0.00001 1.92673 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.90542 -0.00001 0.00000 -0.00001 -0.00001 1.90541 A25 1.92151 0.00001 0.00000 0.00001 0.00001 1.92151 A26 1.92999 0.00001 0.00000 0.00001 0.00001 1.92999 A27 1.93907 0.00001 0.00000 0.00001 0.00001 1.93908 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88108 0.00000 0.00000 0.00000 0.00000 1.88108 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08856 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09173 0.00003 0.00000 0.00004 0.00004 2.09176 A66 2.10477 -0.00000 0.00000 -0.00000 -0.00000 2.10476 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13641 A68 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A81 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A82 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 A83 2.15064 0.00000 0.00000 0.00000 0.00000 2.15064 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.13794 -0.00001 0.00000 -0.00001 -0.00001 3.13793 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12093 -0.00000 0.00000 -0.00000 -0.00000 -3.12093 D5 1.24456 -0.00001 0.00000 -0.00001 -0.00001 1.24454 D6 -0.85616 0.00000 0.00000 0.00000 0.00000 -0.85616 D7 -2.95578 -0.00000 0.00000 -0.00000 -0.00000 -2.95578 D8 0.00840 0.00001 0.00000 0.00001 0.00001 0.00841 D9 3.05420 -0.00004 0.00000 -0.00004 -0.00004 3.05415 D10 -0.01035 -0.00001 0.00000 -0.00001 -0.00001 -0.01036 D11 -3.13413 -0.00001 0.00000 -0.00001 -0.00001 -3.13414 D12 -3.04779 0.00004 0.00000 0.00005 0.00005 -3.04774 D13 0.11161 0.00004 0.00000 0.00005 0.00005 0.11166 D14 -1.40973 0.00010 0.00000 0.00010 0.00010 -1.40963 D15 2.73693 0.00010 0.00000 0.00010 0.00010 2.73703 D16 0.69770 0.00010 0.00000 0.00010 0.00010 0.69780 D17 1.61671 0.00004 0.00000 0.00004 0.00004 1.61676 D18 -0.51981 0.00004 0.00000 0.00004 0.00004 -0.51977 D19 -2.55904 0.00004 0.00000 0.00004 0.00004 -2.55900 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12794 -0.00000 0.00000 -0.00000 -0.00000 3.12794 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D24 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D25 3.12994 0.00000 0.00000 0.00000 0.00000 3.12994 D26 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00459 D27 3.14060 0.00001 0.00000 0.00001 0.00001 3.14060 D28 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D29 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D30 1.14447 0.00012 0.00000 0.00013 0.00013 1.14460 D31 -3.02510 0.00011 0.00000 0.00012 0.00012 -3.02498 D32 -0.90337 0.00011 0.00000 0.00012 0.00012 -0.90325 D33 -3.03205 0.00011 0.00000 0.00012 0.00012 -3.03193 D34 -0.91843 0.00010 0.00000 0.00011 0.00011 -0.91832 D35 1.20330 0.00010 0.00000 0.00011 0.00011 1.20341 D36 -0.94767 0.00010 0.00000 0.00011 0.00011 -0.94756 D37 1.16595 0.00009 0.00000 0.00010 0.00010 1.16605 D38 -2.99551 0.00010 0.00000 0.00010 0.00010 -2.99541 D39 -1.00609 0.00000 0.00000 0.00000 0.00000 -1.00609 D40 1.13292 0.00001 0.00000 0.00001 0.00001 1.13292 D41 -3.09131 0.00000 0.00000 0.00000 0.00000 -3.09131 D42 -3.11253 0.00001 0.00000 0.00001 0.00001 -3.11252 D43 -0.97352 0.00001 0.00000 0.00001 0.00001 -0.97351 D44 1.08543 0.00001 0.00000 0.00001 0.00001 1.08544 D45 1.05407 0.00000 0.00000 0.00000 0.00000 1.05407 D46 -3.09010 0.00000 0.00000 0.00000 0.00000 -3.09010 D47 -1.03115 0.00000 0.00000 0.00000 0.00000 -1.03115 D48 -0.00355 0.00004 0.00000 0.00004 0.00004 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3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D94 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D95 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11665 -0.00001 0.00000 -0.00001 -0.00001 -3.11666 D102 0.02238 -0.00001 0.00000 -0.00001 -0.00001 0.02238 D103 -0.00555 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D104 3.13349 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D105 -0.00025 0.00001 0.00000 0.00002 0.00002 -0.00023 D106 3.11654 0.00001 0.00000 0.00001 0.00001 3.11655 D107 -3.11076 0.00001 0.00000 0.00001 0.00001 -3.11074 D108 0.00603 0.00000 0.00000 0.00000 0.00000 0.00604 D109 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D110 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D111 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D112 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D113 -3.13764 0.00000 0.00000 0.00000 0.00000 -3.13764 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D118 3.13388 -0.00000 0.00000 -0.00001 -0.00001 3.13388 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D121 3.11510 -0.00001 0.00000 -0.00001 -0.00001 3.11509 D122 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D123 -0.02137 -0.00001 0.00000 -0.00001 -0.00001 -0.02138 D124 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031505 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.288737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898887 8.114131 6.741785 2 9 0 -1.877144 10.887232 2.943054 3 9 0 2.409666 9.401477 -0.036722 4 8 0 1.160797 8.355588 4.469939 5 7 0 1.095080 11.269128 4.970953 6 7 0 2.335946 11.024563 5.467593 7 7 0 2.343684 12.885720 4.156759 8 7 0 -0.470165 7.313311 6.522712 9 7 0 3.590849 3.986635 12.072139 10 6 0 3.036153 12.024776 4.948824 11 6 0 1.125144 12.370429 4.192383 12 6 0 -0.003376 10.354067 5.191209 13 6 0 0.022276 9.148497 4.216387 14 6 0 -1.281168 8.306695 4.406557 15 6 0 -1.282795 7.081247 3.493476 16 6 0 -1.426363 7.885645 5.839109 17 6 0 -2.154343 7.391304 8.103688 18 6 0 -0.859531 7.028605 7.814634 19 6 0 2.827930 4.508486 11.344519 20 6 0 0.083518 6.384906 8.730214 21 6 0 -0.219260 6.223466 10.092001 22 6 0 0.673605 5.608981 10.951702 23 6 0 1.904433 5.139910 10.463932 24 6 0 2.220123 5.298393 9.105836 25 6 0 1.317372 5.913703 8.254843 26 6 0 0.137127 9.638801 2.782510 27 6 0 1.233957 9.283037 1.995705 28 6 0 1.339069 9.762589 0.699012 29 6 0 0.388169 10.597942 0.132809 30 6 0 -0.707242 10.964233 0.907569 31 6 0 -0.809997 10.484127 2.203014 32 1 0 4.090531 12.138073 5.161207 33 1 0 0.243313 12.755041 3.697467 34 1 0 0.999058 7.908455 5.320563 35 1 0 -2.131756 8.945394 4.150077 36 1 0 -2.705867 7.261104 9.023613 37 1 0 -1.160253 6.591185 10.488685 38 1 0 0.429918 5.491703 12.002111 39 1 0 3.170089 4.936179 8.727423 40 1 0 1.559444 6.030589 7.204154 41 1 0 1.999627 8.635298 2.403232 42 1 0 0.505737 10.952767 -0.884410 43 1 0 -1.478973 11.620351 0.521745 44 1 0 -0.932632 10.917710 5.085434 45 1 0 0.064434 9.990495 6.219160 46 1 0 -0.411413 6.454569 3.697745 47 1 0 -2.183633 6.483946 3.650378 48 1 0 -1.251608 7.382529 2.443227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812942 0.000000 3 F 8.705524 5.428008 0.000000 4 O 4.658393 4.239066 4.792030 0.000000 5 N 5.389028 3.618333 5.503914 2.957034 0.000000 6 N 6.123533 4.913480 5.739105 3.082161 1.358754 7 N 7.545527 4.825186 5.452485 4.692484 2.198930 8 N 2.566710 5.250377 7.461906 2.821392 4.528403 9 N 9.357648 12.682956 13.316915 9.098700 10.473319 10 C 7.330249 5.427486 5.668320 4.148401 2.083088 11 C 6.388142 3.574133 5.324472 4.024582 1.349052 12 C 3.975623 2.974806 5.836220 2.422694 1.446533 13 C 3.997592 2.872694 4.883909 1.410398 2.493463 14 C 2.847347 3.025922 5.879076 2.443277 3.839416 15 C 3.772282 3.891239 5.610707 2.923793 5.037418 16 C 1.742228 4.195219 7.179015 2.964603 4.308054 17 C 1.712193 6.239430 9.546583 5.012397 5.950655 18 C 2.547223 6.297367 8.829607 4.126692 5.467088 19 C 8.184270 11.550356 12.395521 8.052290 9.451528 20 C 3.979800 7.589885 9.558757 4.816021 6.245873 21 C 4.688172 8.695213 10.936271 6.169123 7.308305 22 C 6.063158 9.924953 11.753399 7.056519 8.245257 23 C 6.765519 10.192921 11.343718 6.842626 8.270138 24 C 6.302491 9.273759 10.022854 5.653331 7.349330 25 C 4.990798 7.947076 9.061331 4.506974 6.286010 26 C 5.217074 2.375213 3.628888 2.354135 2.892218 27 C 6.400940 3.626274 2.350973 2.643360 3.579937 28 C 7.562592 4.079776 1.348289 4.028812 4.536372 29 C 7.787979 3.621160 2.355148 4.943258 4.935367 30 C 6.853062 2.348999 3.612341 4.794275 4.455605 31 C 5.529990 1.359763 4.068756 3.681529 3.450657 32 H 8.218412 6.488293 6.110052 4.834086 3.124738 33 H 6.378035 2.924754 5.466593 4.560008 2.134294 34 H 4.154052 4.774746 5.737546 0.974499 3.380173 35 H 2.827797 2.300537 6.193691 3.360221 4.060302 36 H 2.443696 7.128028 10.622596 6.073297 6.850950 37 H 4.402439 8.712434 11.464129 6.687727 7.577272 38 H 6.754932 10.793553 12.811684 8.091331 9.124597 39 H 7.132644 9.713316 9.865463 5.818572 7.650030 40 H 4.942838 7.318066 8.032188 3.611159 5.713590 41 H 6.564305 4.515746 2.590085 2.247921 3.787936 42 H 8.820894 4.509090 2.598080 5.986944 5.893445 43 H 7.280016 2.561003 4.511851 5.763271 5.152142 44 H 3.803907 2.341543 6.301301 3.365375 2.061121 45 H 3.546145 3.912382 6.706946 2.633383 2.062803 46 H 4.267067 4.729315 5.530732 2.584957 5.202938 47 H 3.567337 4.470254 6.573058 3.919176 5.949105 48 H 4.661156 3.595005 4.861195 3.297590 5.196344 6 7 8 9 10 6 N 0.000000 7 N 2.276456 0.000000 8 N 4.770841 6.675869 0.000000 9 N 9.732792 11.975073 7.639028 0.000000 10 C 1.326589 1.359450 6.080238 10.754582 0.000000 11 C 2.214398 1.323493 5.792227 11.766829 2.084138 12 C 2.449160 3.603893 3.352162 10.040411 3.476889 13 C 3.230822 4.399924 2.988234 10.054471 4.230000 14 C 4.647163 5.845462 2.474399 10.057863 5.723412 15 C 5.704574 6.876279 3.144915 10.340333 6.723826 16 C 4.913837 6.484158 1.307362 8.900863 6.151346 17 C 6.349194 8.123983 2.311282 7.768373 7.639599 18 C 5.629152 7.612255 1.379030 6.869193 6.953484 19 C 8.788604 11.048821 6.480300 1.176353 9.871317 20 C 6.102831 8.263500 2.457959 5.405695 7.404397 21 C 7.138961 9.283394 3.740392 4.841621 8.408638 22 C 7.884628 10.095115 4.881486 3.521036 9.098275 23 C 7.731671 9.998547 5.088772 2.600072 8.893739 24 C 6.785223 9.059590 4.239112 3.521158 7.949270 25 C 5.909919 8.152093 2.855602 4.842937 7.157456 26 C 3.736952 4.159319 4.445877 11.409312 4.334760 27 C 4.037487 4.345225 5.222801 11.625031 4.414290 28 C 5.032466 4.766468 6.571741 12.952999 5.104751 29 C 5.695240 5.024952 7.235772 14.018350 5.678175 30 C 5.482559 4.853607 6.701885 13.849479 5.609768 31 C 4.565797 4.419329 5.369298 12.608905 4.970507 32 H 2.100559 2.149272 6.777313 10.698439 1.081507 33 H 3.241453 2.153970 6.172802 12.578794 3.146289 34 H 3.393967 5.285417 1.989466 8.226897 4.607824 35 H 5.100897 5.962867 3.324752 10.958858 6.068597 36 H 7.226948 8.990025 3.354936 7.724267 8.501016 37 H 7.555767 9.591248 4.089820 5.644819 8.821780 38 H 8.771853 10.949134 5.843990 3.501659 9.961043 39 H 6.956342 9.207015 4.874726 3.502256 8.033926 40 H 5.344004 7.542843 2.495806 5.656999 6.572478 41 H 3.900257 4.610784 4.981730 10.845728 4.363827 42 H 6.610807 5.703310 8.310444 15.030538 6.448165 43 H 6.274551 5.424684 7.455192 14.744094 6.336320 44 H 3.292578 3.933160 3.907856 10.831239 4.122561 45 H 2.606515 4.222655 2.746862 9.096114 3.818792 46 H 5.618291 7.011488 2.953190 9.604129 6.669192 47 H 6.659285 7.857210 3.445885 10.512244 7.722236 48 H 5.939844 6.793190 4.154232 11.300329 6.798041 11 12 13 14 15 11 C 0.000000 12 C 2.517326 0.000000 13 C 3.405546 1.550592 0.000000 14 C 4.727595 2.537748 1.563254 0.000000 15 C 5.853383 3.902635 2.549379 1.528215 0.000000 16 C 5.416196 2.921946 2.515269 1.500190 2.483881 17 C 7.130570 4.678371 4.789207 3.907576 4.702104 18 C 6.752386 4.321349 4.268361 3.664189 4.342157 19 C 10.763953 8.947085 8.956096 8.913270 9.228002 20 C 7.583099 5.318491 5.292997 4.924393 5.456659 21 C 8.625432 6.412974 6.567875 6.147500 6.738503 22 C 9.571284 7.493826 7.636549 7.344231 7.849854 23 C 9.603126 7.656943 7.657878 7.541112 7.906608 24 C 8.680709 6.769645 6.600042 6.587272 6.851831 25 C 7.630848 5.554013 5.333881 5.223804 5.549292 26 C 3.228887 2.516580 1.519734 2.534482 3.010438 27 C 3.790676 3.590174 2.533319 3.618192 3.664047 28 C 4.364657 4.725658 3.805651 4.767721 4.676837 29 C 4.490543 5.079389 4.348606 5.128491 5.143282 30 C 4.015598 4.383754 3.844134 4.431119 4.700612 31 C 3.355666 3.097880 2.555437 3.133500 3.669936 32 H 3.128279 4.465832 5.136239 6.641093 7.564751 33 H 1.081894 2.838449 3.650383 4.755485 5.878992 34 H 4.604118 2.646247 1.926399 2.488661 3.037988 35 H 4.726527 2.756504 2.164602 1.094174 2.151024 36 H 8.007661 5.617579 5.840757 4.943706 5.713133 37 H 8.846815 6.600068 6.876041 6.320591 7.013424 38 H 10.430344 8.379661 8.611377 8.279157 8.823656 39 H 8.945192 7.206192 6.928333 7.060025 7.198867 40 H 7.032280 5.018647 4.583774 4.590891 4.790755 41 H 4.232846 3.839141 2.731450 3.858096 3.791833 42 H 5.307283 6.126237 5.432058 6.179730 6.111743 43 H 4.562634 5.058137 4.691928 5.109913 5.428917 44 H 2.672523 1.091970 2.190253 2.720249 4.168380 45 H 3.301064 1.092459 2.172979 2.816267 4.208099 46 H 6.132135 4.195595 2.777467 2.165470 1.092592 47 H 6.774398 4.701651 3.505172 2.169945 1.092198 48 H 5.795485 4.235508 2.808116 2.170166 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429536 0.000000 18 C 2.226772 1.375370 0.000000 19 C 7.733935 6.605806 5.692842 0.000000 20 C 3.590327 2.532468 1.463549 4.229342 0.000000 21 C 4.723031 3.010279 2.498919 3.714206 1.404351 22 C 5.977598 4.391487 3.769222 2.450818 2.425958 23 C 6.326314 5.207033 4.269127 1.423719 2.805624 24 C 5.537350 4.951822 3.760998 2.450527 2.426249 25 C 4.153602 3.776103 2.485095 3.715174 1.403711 26 C 3.854978 6.214259 5.755755 10.337725 6.779815 27 C 4.878706 7.236483 6.582180 10.617787 7.421340 28 C 6.131161 8.523858 7.933510 11.964494 8.802577 29 C 6.573503 8.960011 8.561971 12.989855 9.579032 30 C 5.857894 8.163580 7.951094 12.771218 9.098863 31 C 4.511453 6.796380 6.590400 11.511295 7.759274 32 H 6.998487 8.377855 7.592789 9.901419 7.867204 33 H 5.575433 7.343923 7.138584 11.539641 8.119895 34 H 2.480338 4.237589 3.232472 7.154901 3.845144 35 H 2.115059 4.248145 4.326847 9.800236 5.695717 36 H 3.488301 1.080460 2.219154 6.602001 2.938448 37 H 4.833735 2.704925 2.726228 4.579922 2.163732 38 H 6.867265 5.048227 4.643244 2.673874 3.409269 39 H 6.178113 5.896292 4.631336 2.673796 3.409654 40 H 3.770891 4.056220 2.687036 4.590041 2.152384 41 H 4.909647 7.162275 6.327678 9.882473 6.983297 42 H 7.638453 10.027260 9.640351 14.016706 10.652916 43 H 6.498088 8.707859 8.640258 13.647727 9.860539 44 H 3.163102 4.799789 4.751738 9.715766 5.904515 45 H 2.607164 3.902589 3.488844 7.997414 4.393862 46 H 2.768311 4.829867 4.180802 8.529580 5.057228 47 H 2.707169 4.544901 4.403513 9.392444 5.563678 48 H 3.437395 5.732000 5.397314 10.204693 6.504154 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789063 2.428045 1.403282 0.000000 25 C 2.415024 2.789326 2.413186 1.384831 0.000000 26 C 8.075901 9.124854 9.075662 7.947482 6.724267 27 C 8.776265 9.696524 9.451238 8.209987 7.108880 28 C 10.157855 11.082101 10.818616 9.559289 8.479680 29 C 10.894517 11.917200 11.782243 10.580950 9.421939 30 C 10.347308 11.466040 11.492069 10.386664 9.142721 31 C 8.985450 10.124607 10.206447 9.149996 7.876491 32 H 8.824376 9.371993 9.048326 8.114170 7.483567 33 H 9.152350 10.191921 10.321559 9.421244 8.290185 34 H 5.204815 6.091242 5.910904 4.757280 3.562353 35 H 6.809771 8.078601 8.404599 7.536512 6.159280 36 H 2.898510 4.227041 5.275306 5.303242 4.311954 37 H 1.085377 2.131231 3.391034 3.874342 3.404065 38 H 2.146027 1.084664 2.159618 3.410368 3.873974 39 H 3.873870 3.410647 2.158438 1.084818 2.147428 40 H 3.397153 3.873833 3.396833 2.142196 1.084532 41 H 8.358083 9.164784 8.786448 7.490558 6.489522 42 H 11.973867 12.987601 12.826945 11.606726 10.467897 43 H 11.059070 12.229234 12.340609 11.284374 10.009304 44 H 6.900039 8.073147 8.388096 7.594750 6.336225 45 H 5.410165 6.478094 6.703123 5.915718 4.725895 46 H 6.401316 7.383237 7.271366 6.124474 4.903915 47 H 6.739518 7.889151 8.058736 7.110600 5.812341 48 H 7.804672 8.902026 8.906270 7.796596 6.521656 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386518 0.000000 29 C 2.829114 2.432018 1.386583 0.000000 30 C 2.446453 2.789034 2.382191 1.390808 0.000000 31 C 1.395505 2.379778 2.720501 2.394640 1.385365 32 H 5.247282 5.131438 5.755402 6.431507 6.518433 33 H 3.249518 3.991514 4.375635 4.169034 3.448779 34 H 3.190413 3.605460 4.991208 5.875314 5.632384 35 H 2.738409 4.010405 4.962287 5.021890 4.076617 36 H 7.258610 8.306740 9.587383 9.987689 9.142091 37 H 8.387866 9.225456 10.589718 11.211417 10.541658 38 H 10.113614 10.730744 12.117222 12.921136 12.422986 39 H 8.164282 8.243774 9.544750 10.661239 10.607603 40 H 5.881591 6.149171 7.502884 8.499207 8.314186 41 H 2.149367 1.082541 2.147438 3.406404 3.871445 42 H 3.912631 3.407839 2.148998 1.083724 2.163941 43 H 3.413118 3.872413 3.379951 2.163980 1.083937 44 H 2.843141 4.112504 5.073030 5.135685 4.184199 45 H 3.455364 4.439128 5.669980 6.125150 5.454965 46 H 3.358256 3.688416 4.795788 5.524096 5.311277 47 H 4.011513 4.717286 5.645308 5.992698 5.456712 48 H 2.671041 3.160734 3.926650 4.285531 3.934867 31 32 33 34 35 31 C 0.000000 32 H 5.958323 0.000000 33 H 2.915458 4.162244 0.000000 34 H 4.430111 5.241399 5.166719 0.000000 35 H 2.811726 7.066289 4.512119 3.499610 0.000000 36 H 7.778353 9.213796 8.200538 5.278078 5.188235 37 H 9.161333 9.312396 9.278133 5.753895 6.831110 38 H 11.067249 10.216276 11.034401 7.127951 8.952351 39 H 9.443978 8.089028 9.746849 5.015426 8.070654 40 H 7.103496 6.919638 7.697227 2.718148 5.607889 41 H 3.369309 4.924200 4.661756 3.168637 4.496215 42 H 3.388652 7.127776 4.930584 6.929134 6.027601 43 H 2.136632 7.267188 3.786687 6.553431 4.554812 44 H 2.917427 5.169835 2.585553 3.583619 2.490546 45 H 4.139775 4.684103 3.746151 2.452730 3.193210 46 H 4.316298 7.396718 6.334399 2.595526 3.060783 47 H 4.470257 8.580029 6.724501 3.866299 2.512194 48 H 3.142075 7.651213 5.715924 3.690686 2.475993 36 37 38 39 40 36 H 0.000000 37 H 2.232521 0.000000 38 H 4.672835 2.455191 0.000000 39 H 6.326126 4.959128 4.305894 0.000000 40 H 4.797653 4.301065 4.958490 2.472299 0.000000 41 H 8.237689 8.918396 10.221773 7.419491 5.479700 42 H 11.050416 12.294154 13.996121 11.648409 9.526962 43 H 9.632759 11.168437 13.153060 11.559631 9.226700 44 H 5.659009 6.925731 8.895983 8.116349 5.880762 45 H 4.794694 5.593211 7.335886 6.440697 4.345816 46 H 5.854903 6.833469 8.402229 6.358485 4.044619 47 H 5.454205 6.915291 8.807192 7.538853 5.181262 48 H 6.740259 8.084799 9.888125 8.063942 5.691764 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954916 2.522304 0.000000 44 H 4.582767 6.140779 4.649672 0.000000 45 H 4.488077 7.182021 6.123649 1.771780 0.000000 46 H 3.499207 6.486223 6.157269 4.702869 4.368837 47 H 4.866555 6.911395 6.055374 4.825210 4.893703 48 H 3.484473 5.187294 4.658639 4.424986 4.774005 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772245 1.770124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400462 0.0702249 0.0646310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6687382280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000519 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3494 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2564 2491. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28978671 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007902 -0.000031789 0.000013037 2 9 0.000007725 0.000013520 0.000008636 3 9 -0.000003577 -0.000000603 -0.000000727 4 8 -0.000059708 -0.000063067 0.000079920 5 7 -0.000121848 0.000169453 0.000098776 6 7 0.000033654 -0.000064573 -0.000114827 7 7 0.000002517 -0.000010073 -0.000011625 8 7 0.000012157 0.000023198 0.000002416 9 7 -0.010058836 0.006882807 -0.009591534 10 6 0.000003459 -0.000011717 -0.000017823 11 6 -0.000008927 0.000016590 0.000009534 12 6 0.000012782 -0.000050844 -0.000062028 13 6 0.000029440 -0.000014705 0.000002266 14 6 -0.000039515 0.000022099 -0.000090890 15 6 -0.000017682 -0.000004360 0.000005132 16 6 0.000018523 0.000008089 0.000012621 17 6 -0.000016063 0.000005336 0.000000421 18 6 0.000025484 -0.000012005 0.000002457 19 6 0.009791777 -0.006695357 0.009328536 20 6 -0.000041762 0.000028214 -0.000037233 21 6 0.000031211 -0.000033099 0.000075224 22 6 -0.000193124 0.000078397 0.000065582 23 6 0.000336287 -0.000230036 0.000323004 24 6 0.000042760 0.000030276 -0.000218835 25 6 0.000074692 -0.000035924 0.000023507 26 6 0.000112633 0.000009393 0.000012391 27 6 -0.000025167 -0.000039919 -0.000015284 28 6 -0.000002560 -0.000001106 -0.000001102 29 6 -0.000002982 -0.000000785 -0.000000106 30 6 -0.000004093 -0.000002066 -0.000000139 31 6 0.000014410 0.000019931 0.000005717 32 1 -0.000000532 0.000001595 0.000000257 33 1 -0.000007518 0.000007915 0.000017930 34 1 0.000006198 0.000010658 0.000001171 35 1 0.000009380 0.000015726 0.000002565 36 1 0.000000750 0.000003517 0.000003376 37 1 0.000009229 -0.000005302 0.000007000 38 1 0.000003707 0.000002038 -0.000007725 39 1 -0.000006133 0.000002422 -0.000000183 40 1 0.000006938 -0.000004463 0.000004240 41 1 0.000001459 0.000004636 0.000000777 42 1 -0.000003618 -0.000001081 -0.000000473 43 1 -0.000001378 0.000001298 0.000001372 44 1 -0.000067208 -0.000103786 0.000044289 45 1 0.000106518 0.000058787 0.000013851 46 1 -0.000004663 -0.000003211 0.000004906 47 1 -0.000003794 0.000003164 -0.000002959 48 1 0.000004899 0.000000812 0.000002585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058836 RMS 0.001804365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510750 RMS 0.000962759 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 Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316465 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56958 0.00000 0.00000 0.00000 0.00000 2.56958 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66527 0.00000 0.00000 0.00000 0.00000 2.66527 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R9 2.73355 -0.00000 0.00000 -0.00001 -0.00001 2.73354 R10 2.50689 0.00000 0.00000 0.00000 0.00000 2.50689 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50104 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93019 0.00000 0.00000 0.00001 0.00001 2.93020 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88791 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76557 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63712 -0.00000 0.00000 -0.00001 -0.00001 2.63712 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62824 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R51 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85552 0.00000 0.00000 0.00000 0.00000 1.85553 A3 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A4 2.12230 0.00001 0.00000 0.00002 0.00002 2.12233 A5 2.24109 -0.00001 0.00000 -0.00004 -0.00004 2.24104 A6 1.77561 -0.00000 0.00000 -0.00001 -0.00001 1.77561 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13655 -0.00000 0.00000 -0.00002 -0.00002 2.13654 A14 2.21395 0.00001 0.00000 0.00002 0.00002 2.21397 A15 1.96443 0.00000 0.00000 0.00001 0.00001 1.96444 A16 1.88068 -0.00001 0.00000 -0.00003 -0.00003 1.88064 A17 1.88248 0.00001 0.00000 0.00004 0.00004 1.88252 A18 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A19 1.90898 -0.00001 0.00000 -0.00002 -0.00002 1.90897 A20 1.89204 -0.00000 0.00000 -0.00001 -0.00001 1.89204 A21 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A22 1.92673 0.00000 0.00000 0.00001 0.00001 1.92674 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.90541 -0.00000 0.00000 -0.00002 -0.00002 1.90539 A25 1.92151 0.00001 0.00000 0.00003 0.00003 1.92154 A26 1.92999 -0.00001 0.00000 -0.00002 -0.00002 1.92997 A27 1.93908 0.00000 0.00000 0.00001 0.00001 1.93908 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88108 -0.00000 0.00000 -0.00001 -0.00001 1.88107 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98741 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08856 A47 2.20325 -0.00001 0.00000 -0.00004 -0.00004 2.20321 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07080 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031889 0.000006 NO RMS Displacement 0.003165 0.000004 NO Predicted change in Energy=-8.230973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898298 8.113577 6.742406 2 9 0 -1.876678 10.887175 2.943960 3 9 0 2.409469 9.401127 -0.036614 4 8 0 1.161306 8.355261 4.470251 5 7 0 1.095289 11.269030 4.971180 6 7 0 2.336503 11.024609 5.467017 7 7 0 2.343086 12.885993 4.156492 8 7 0 -0.469516 7.312927 6.523189 9 7 0 3.573974 3.998485 12.055662 10 6 0 3.036201 12.025047 4.947992 11 6 0 1.124670 12.370461 4.192765 12 6 0 -0.002840 10.353669 5.191787 13 6 0 0.022742 9.148167 4.216870 14 6 0 -1.280680 8.306339 4.407123 15 6 0 -1.282383 7.080927 3.493996 16 6 0 -1.425766 7.885222 5.839666 17 6 0 -2.153693 7.390758 8.104232 18 6 0 -0.858856 7.028158 7.815097 19 6 0 2.828214 4.508553 11.344376 20 6 0 0.084198 6.384517 8.730600 21 6 0 -0.218666 6.223037 10.092466 22 6 0 0.674078 5.608661 10.952153 23 6 0 1.905155 5.139617 10.464233 24 6 0 2.220939 5.298172 9.105888 25 6 0 1.318150 5.913408 8.255090 26 6 0 0.137422 9.638537 2.783003 27 6 0 1.234092 9.282708 1.996003 28 6 0 1.339030 9.762306 0.699313 29 6 0 0.388111 10.597770 0.133304 30 6 0 -0.707133 10.964134 0.908265 31 6 0 -0.809713 10.483979 2.203703 32 1 0 4.090685 12.138514 5.159758 33 1 0 0.242456 12.754967 3.698448 34 1 0 0.999680 7.908091 5.320868 35 1 0 -2.131290 8.945052 4.150743 36 1 0 -2.705180 7.260488 9.024173 37 1 0 -1.159688 6.590692 10.489116 38 1 0 0.430372 5.491351 12.002540 39 1 0 3.170908 4.936050 8.727436 40 1 0 1.560163 6.030369 7.204401 41 1 0 1.999771 8.634884 2.403376 42 1 0 0.505542 10.952629 -0.883919 43 1 0 -1.478862 11.620350 0.522604 44 1 0 -0.932263 10.917104 5.086390 45 1 0 0.065414 9.990025 6.219683 46 1 0 -0.410990 6.454235 3.698174 47 1 0 -2.183213 6.483624 3.650940 48 1 0 -1.251272 7.382255 2.443760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812977 0.000000 3 F 8.705474 5.428003 0.000000 4 O 4.658484 4.239044 4.792033 0.000000 5 N 5.389143 3.617737 5.504011 2.957252 0.000000 6 N 6.124040 4.912800 5.738552 3.082216 1.358753 7 N 7.545529 4.824097 5.452599 4.692823 2.198928 8 N 2.566725 5.250355 7.461913 2.821452 4.528587 9 N 9.330326 12.656492 13.295404 9.074190 10.449622 10 C 7.330607 5.426534 5.667807 4.148590 2.083084 11 C 6.387958 3.573198 5.324969 4.024944 1.349053 12 C 3.975690 2.974664 5.836330 2.422702 1.446527 13 C 3.997647 2.872672 4.883911 1.410401 2.493472 14 C 2.847348 3.026016 5.878993 2.443292 3.839392 15 C 3.772229 3.891433 5.610554 2.923802 5.037421 16 C 1.742250 4.195254 7.178974 2.964654 4.308148 17 C 1.712155 6.239397 9.546591 5.012514 5.950874 18 C 2.547179 6.297297 8.829626 4.126772 5.467316 19 C 8.183353 11.549451 12.395143 8.051667 9.451175 20 C 3.979679 7.589741 9.558811 4.816073 6.246120 21 C 4.688013 8.695074 10.936435 6.169278 7.308631 22 C 6.062874 9.924727 11.753611 7.056645 8.245558 23 C 6.765323 10.192703 11.343835 6.842624 8.270383 24 C 6.302312 9.273445 10.022731 5.653118 7.349425 25 C 4.990730 7.946910 9.061319 4.506911 6.286208 26 C 5.217084 2.375206 3.628884 2.354133 2.892082 27 C 6.400926 3.626268 2.350972 2.643362 3.580003 28 C 7.562554 4.079773 1.348288 4.028813 4.536351 29 C 7.787934 3.621161 2.355147 4.943257 4.935153 30 C 6.853034 2.349002 3.612339 4.794271 4.455218 31 C 5.529992 1.359765 4.068749 3.681521 3.450256 32 H 8.218928 6.487298 6.109178 4.834221 3.124734 33 H 6.377501 2.923804 5.467620 4.560415 2.134287 34 H 4.154181 4.774732 5.737533 0.974491 3.380435 35 H 2.827784 2.300651 6.193582 3.360227 4.060148 36 H 2.443669 7.127992 10.622609 6.073421 6.851184 37 H 4.402248 8.712246 11.464224 6.687859 7.577559 38 H 6.754637 10.793297 12.811885 8.091453 9.124895 39 H 7.132481 9.713012 9.865357 5.818344 7.650117 40 H 4.942779 7.317909 8.032163 3.611064 5.713752 41 H 6.564299 4.515739 2.590083 2.247930 3.788197 42 H 8.820837 4.509092 2.598080 5.986943 5.893225 43 H 7.279986 2.561010 4.511851 5.763265 5.151652 44 H 3.803610 2.341543 6.301629 3.365367 2.061090 45 H 3.546531 3.912411 6.706911 2.633239 2.062828 46 H 4.267020 4.729485 5.530625 2.584979 5.203045 47 H 3.567247 4.470464 6.572870 3.919197 5.949094 48 H 4.661103 3.595246 4.860980 3.297566 5.196270 6 7 8 9 10 6 N 0.000000 7 N 2.276460 0.000000 8 N 4.771355 6.676155 0.000000 9 N 9.711230 11.954069 7.612070 0.000000 10 C 1.326590 1.359451 6.080738 10.734704 0.000000 11 C 2.214402 1.323490 5.792319 11.743689 2.084137 12 C 2.449171 3.603868 3.352093 10.014727 3.476882 13 C 3.230696 4.399885 2.988232 10.028816 4.229883 14 C 4.647192 5.845317 2.474387 10.031223 5.723355 15 C 5.704541 6.876171 3.144930 10.314446 6.723734 16 C 4.914193 6.484214 1.307341 8.873711 6.151616 17 C 6.349932 8.124241 2.311322 7.741285 7.640255 18 C 5.629868 7.612624 1.379024 6.841878 6.954183 19 C 8.788863 11.049096 6.479459 1.149894 9.871913 20 C 6.103631 8.264032 2.457887 5.378450 7.405270 21 C 7.139941 9.284037 3.740391 4.815278 8.409702 22 C 7.885611 10.095848 4.881398 3.495684 9.099427 23 C 7.732488 9.999286 5.088632 2.572895 8.894793 24 C 6.785781 9.060159 4.238882 3.495863 7.950070 25 C 5.910564 8.152664 2.855501 4.816641 7.158263 26 C 3.736454 4.159014 4.445877 11.384300 4.334227 27 C 4.037013 4.345255 5.222808 11.601500 4.413871 28 C 5.031836 4.766302 6.571744 12.929937 5.104082 29 C 5.694464 5.024334 7.235768 13.994389 5.677210 30 C 5.481752 4.852665 6.701876 13.824349 5.608696 31 C 4.565105 4.418507 5.369289 12.583300 4.969614 32 H 2.100559 2.149272 6.777955 10.680850 1.081507 33 H 3.241452 2.153977 6.172671 12.554602 3.146292 34 H 3.394281 5.285832 1.989555 8.201796 4.608230 35 H 5.100815 5.962474 3.324729 10.931894 6.068355 36 H 7.227761 8.990307 3.354976 7.697946 8.501749 37 H 7.556749 9.591787 4.089810 5.619712 8.822798 38 H 8.772875 10.949871 5.843905 3.480475 9.962238 39 H 6.956803 9.207628 4.874519 3.481175 8.034689 40 H 5.344497 7.543361 2.495716 5.631938 6.573145 41 H 3.900010 4.611205 4.981747 10.823167 4.363767 42 H 6.609992 5.702649 8.310440 15.006937 6.447131 43 H 6.273687 5.423494 7.455179 14.718540 6.335111 44 H 3.292608 3.933083 3.907508 10.804824 4.122547 45 H 2.606668 4.222698 2.746838 9.070127 3.818912 46 H 5.618349 7.011598 2.953216 9.579053 6.669266 47 H 6.659318 7.857054 3.445913 10.486204 7.722176 48 H 5.939610 6.792937 4.154238 11.274821 6.797729 11 12 13 14 15 11 C 0.000000 12 C 2.517295 0.000000 13 C 3.405585 1.550598 0.000000 14 C 4.727447 2.537742 1.563259 0.000000 15 C 5.853321 3.902636 2.549388 1.528214 0.000000 16 C 5.416122 2.921934 2.515287 1.500190 2.483872 17 C 7.130546 4.678392 4.789252 3.907564 4.702069 18 C 6.752471 4.321289 4.268359 3.664146 4.342128 19 C 10.763699 8.946206 8.955336 8.912445 9.227274 20 C 7.583275 5.318359 5.292948 4.924302 5.456606 21 C 8.625651 6.412905 6.567898 6.147450 6.738492 22 C 9.571536 7.493672 7.636515 7.344110 7.849803 23 C 9.603415 7.656728 7.657774 7.540972 7.906535 24 C 8.680891 6.769301 6.599775 6.587018 6.851629 25 C 7.631085 5.553805 5.333757 5.223685 5.549224 26 C 3.228854 2.516610 1.519733 2.534469 3.010437 27 C 3.791036 3.590263 2.533322 3.618131 3.663942 28 C 4.364932 4.725743 3.805652 4.767659 4.676735 29 C 4.490453 5.079436 4.348604 5.128455 5.143247 30 C 4.015121 4.383749 3.844128 4.431122 4.700662 31 C 3.355149 3.097849 2.555429 3.133526 3.670019 32 H 3.128278 4.465831 5.136086 6.641054 7.564643 33 H 1.081894 2.838391 3.650486 4.755256 5.878918 34 H 4.604453 2.646235 1.926398 2.488689 3.038005 35 H 4.726148 2.756497 2.164597 1.094176 2.151028 36 H 8.007627 5.617615 5.840809 4.943698 5.713094 37 H 8.846924 6.600000 6.876038 6.320501 7.013351 38 H 10.430570 8.379509 8.611337 8.279023 8.823582 39 H 8.945435 7.205837 6.928065 7.059787 7.198694 40 H 7.032523 5.018418 4.583631 4.590773 4.790704 41 H 4.233468 3.839259 2.731459 3.858019 3.791672 42 H 5.307192 6.126288 5.432056 6.179690 6.111701 43 H 4.561922 5.058102 4.691920 5.109935 5.429009 44 H 2.672412 1.091969 2.190260 2.720091 4.168281 45 H 3.301045 1.092459 2.172972 2.816406 4.208181 46 H 6.132259 4.195599 2.777488 2.165469 1.092592 47 H 6.774254 4.701647 3.505182 2.169946 1.092198 48 H 5.795370 4.235509 2.808109 2.170159 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429533 0.000000 18 C 2.226718 1.375383 0.000000 19 C 7.733051 6.604925 5.691986 0.000000 20 C 3.590210 2.532393 1.463479 4.228556 0.000000 21 C 4.722950 3.010145 2.498894 3.713518 1.404451 22 C 5.977423 4.391219 3.769081 2.450384 2.425944 23 C 6.326137 5.206869 4.268989 1.423001 2.805556 24 C 5.537102 4.951730 3.760868 2.450124 2.426241 25 C 4.153480 3.776111 2.485079 3.714512 1.403813 26 C 3.854978 6.214274 5.755747 10.337031 6.779778 27 C 4.878684 7.236506 6.582194 10.617244 7.421359 28 C 6.131131 8.523859 7.933514 11.963986 8.802592 29 C 6.573479 8.959988 8.561951 12.989257 9.579006 30 C 5.857888 8.163547 7.951054 12.770498 9.098793 31 C 4.511461 6.796362 6.590361 11.510523 7.759191 32 H 6.998857 8.378746 7.593716 9.902507 7.868376 33 H 5.575141 7.343515 7.138349 11.539052 8.119744 34 H 2.480416 4.237748 3.232586 7.154232 3.845212 35 H 2.115056 4.248106 4.326784 9.799365 5.695596 36 H 3.488306 1.080462 2.219178 6.601131 2.938391 37 H 4.833632 2.704778 2.726216 4.579315 2.163825 38 H 6.867087 5.047964 4.643120 2.673708 3.409277 39 H 6.177884 5.896215 4.631229 2.673681 3.409669 40 H 3.770776 4.056239 2.687040 4.589474 2.152481 41 H 4.909622 7.162324 6.327721 9.882025 6.983362 42 H 7.638425 10.027229 9.640328 14.016138 10.652894 43 H 6.498088 8.707809 8.640202 13.646953 9.860442 44 H 3.162796 4.799415 4.751329 9.714582 5.904050 45 H 2.607341 3.902839 3.488879 7.996379 4.393717 46 H 2.768299 4.829848 4.180793 8.528923 5.057211 47 H 2.707162 4.544840 4.403481 9.391712 5.563625 48 H 3.437383 5.731962 5.397281 10.203987 6.504101 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789334 2.428554 1.403553 0.000000 25 C 2.415290 2.789597 2.413223 1.384703 0.000000 26 C 8.075932 9.124851 9.075597 7.947244 6.724168 27 C 8.776377 9.696641 9.451267 8.209803 7.108826 28 C 10.157960 11.082222 10.818661 9.559119 8.479635 29 C 10.894557 11.917234 11.782231 10.580750 9.421869 30 C 10.347277 11.465972 11.491979 10.386422 9.142617 31 C 8.985407 10.124511 10.206325 9.149733 7.876370 32 H 8.825814 9.373581 9.049783 8.115306 7.484649 33 H 9.152170 10.191772 10.321530 9.421179 8.290177 34 H 5.204990 6.091367 5.910883 4.757050 3.562280 35 H 6.809666 8.078413 8.404426 7.536252 6.159152 36 H 2.898327 4.226703 5.275135 5.303207 4.311995 37 H 1.085367 2.131075 3.391091 3.874605 3.404302 38 H 2.145926 1.084651 2.159881 3.410870 3.874231 39 H 3.874127 3.411149 2.158712 1.084805 2.147336 40 H 3.397392 3.874096 3.396905 2.142053 1.084525 41 H 8.358264 9.164992 8.786539 7.490410 6.489499 42 H 11.973911 12.987647 12.826948 11.606538 10.467834 43 H 11.058994 12.229106 12.340481 11.284115 10.009186 44 H 6.899585 8.072612 8.387580 7.594172 6.335771 45 H 5.410115 6.477892 6.702784 5.915231 4.725572 46 H 6.401360 7.383263 7.271335 6.124288 4.903866 47 H 6.739481 7.889067 8.058664 7.110436 5.812304 48 H 7.804663 8.901986 8.906203 7.796384 6.521579 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386518 0.000000 29 C 2.829112 2.432020 1.386583 0.000000 30 C 2.446451 2.789036 2.382191 1.390807 0.000000 31 C 1.395502 2.379775 2.720496 2.394636 1.385363 32 H 5.246631 5.130799 5.754437 6.430255 6.517163 33 H 3.249802 3.992273 4.376449 4.169528 3.448757 34 H 3.190406 3.605447 4.991197 5.875305 5.632378 35 H 2.738374 4.010326 4.962196 5.021820 4.076590 36 H 7.258630 8.306769 9.587388 9.987665 9.142054 37 H 8.387851 9.225514 10.589758 11.211387 10.541562 38 H 10.113596 10.730849 12.117328 12.921148 12.422891 39 H 8.164049 8.243596 9.544594 10.661057 10.607377 40 H 5.881482 6.149101 7.502828 8.499134 8.314085 41 H 2.149367 1.082540 2.147438 3.406405 3.871446 42 H 3.912629 3.407840 2.148998 1.083724 2.163940 43 H 3.413117 3.872415 3.379951 2.163981 1.083937 44 H 2.843335 4.112765 5.073340 5.135993 4.184451 45 H 3.455358 4.439097 5.669960 6.125153 5.454987 46 H 3.358284 3.688352 4.795735 5.524106 5.311354 47 H 4.011501 4.717167 5.645180 5.992635 5.456744 48 H 2.671023 3.160576 3.926499 4.285477 3.934932 31 32 33 34 35 31 C 0.000000 32 H 5.957319 0.000000 33 H 2.915255 4.162248 0.000000 34 H 4.430104 5.241827 5.166996 0.000000 35 H 2.811730 7.066066 4.511618 3.499636 0.000000 36 H 7.778335 9.214805 8.200074 5.278242 5.188200 37 H 9.161236 9.313797 9.277795 5.754059 6.830959 38 H 11.067129 10.217942 11.034192 7.128077 8.952143 39 H 9.443726 8.090106 9.746898 5.015173 8.070410 40 H 7.103375 6.920517 7.697291 2.718028 5.607765 41 H 3.369306 4.923920 4.662666 3.168623 4.496128 42 H 3.388649 7.126402 4.931098 6.929125 6.027526 43 H 2.136632 7.265780 3.786328 6.553426 4.554809 44 H 2.917619 5.169839 2.585361 3.583510 2.490400 45 H 4.139799 4.684256 3.746048 2.452585 3.193429 46 H 4.316394 7.396779 6.334526 2.595539 3.060787 47 H 4.470329 8.579983 6.724275 3.866338 2.512196 48 H 3.142179 7.650827 5.715899 3.690669 2.475996 36 37 38 39 40 36 H 0.000000 37 H 2.232315 0.000000 38 H 4.672494 2.455054 0.000000 39 H 6.326095 4.959377 4.306414 0.000000 40 H 4.797698 4.301267 4.958740 2.472179 0.000000 41 H 8.237748 8.918526 10.221975 7.419344 5.479654 42 H 11.050381 12.294121 13.996143 11.648242 9.526898 43 H 9.632701 11.168291 13.152899 11.559391 9.226591 44 H 5.658640 6.925245 8.895432 8.115802 5.880335 45 H 4.794969 5.593246 7.335714 6.440154 4.345437 46 H 5.854879 6.833452 8.402233 6.358330 4.044593 47 H 5.454136 6.915181 8.807079 7.538727 5.181253 48 H 6.740216 8.084722 9.888060 8.063758 5.691702 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954917 2.522304 0.000000 44 H 4.583003 6.141102 4.649890 0.000000 45 H 4.488023 7.182025 6.123681 1.771775 0.000000 46 H 3.499072 6.486228 6.157381 4.702772 4.368842 47 H 4.866384 6.911321 6.055457 4.825054 4.893834 48 H 3.484249 5.187235 4.658764 4.424977 4.774068 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402126 0.0702726 0.0646827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5562810336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000530 0.000206 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2586 2471. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904107 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008887 0.000000300 -0.000064475 2 9 0.000007314 0.000016177 0.000007392 3 9 -0.000000906 -0.000001288 -0.000002949 4 8 -0.000052335 -0.000056852 0.000069361 5 7 -0.000121111 0.000170981 0.000096567 6 7 0.000031413 -0.000063527 -0.000115893 7 7 0.000006681 -0.000008418 -0.000011548 8 7 0.000000427 0.000029854 0.000026563 9 7 0.030571728 -0.020908066 0.029134601 10 6 0.000004197 -0.000009502 -0.000019286 11 6 -0.000009651 0.000014452 0.000012544 12 6 0.000010008 -0.000054541 -0.000060571 13 6 0.000019674 -0.000021649 0.000001831 14 6 -0.000037789 0.000016951 -0.000087225 15 6 -0.000015351 0.000004733 0.000001149 16 6 -0.000049868 0.000043034 -0.000011194 17 6 0.000051457 -0.000023697 0.000001098 18 6 -0.000076079 0.000024489 -0.000009701 19 6 -0.029735623 0.020341587 -0.028345522 20 6 0.000133487 -0.000082197 0.000115453 21 6 -0.000088669 0.000096062 -0.000228749 22 6 0.000598242 -0.000235318 -0.000198817 23 6 -0.001012788 0.000697440 -0.000984491 24 6 -0.000122552 -0.000091284 0.000661602 25 6 -0.000219255 0.000118604 -0.000070529 26 6 0.000116916 0.000010665 0.000016300 27 6 -0.000026304 -0.000038723 -0.000017158 28 6 -0.000005522 -0.000000194 0.000000009 29 6 -0.000001563 -0.000001293 -0.000001064 30 6 -0.000005327 -0.000001620 0.000000150 31 6 0.000015189 0.000019254 0.000005445 32 1 -0.000000226 0.000001832 0.000000106 33 1 -0.000007384 0.000007393 0.000017694 34 1 -0.000006084 0.000002630 0.000015612 35 1 0.000009515 0.000015939 -0.000000115 36 1 0.000007667 0.000000606 -0.000000512 37 1 -0.000019148 0.000014369 -0.000017652 38 1 0.000001563 -0.000004738 0.000023940 39 1 0.000023410 -0.000009164 -0.000005440 40 1 -0.000018130 0.000011161 -0.000014990 41 1 0.000001383 0.000004359 0.000001923 42 1 -0.000003541 -0.000001071 -0.000000711 43 1 -0.000001477 0.000001494 0.000001083 44 1 -0.000067611 -0.000104822 0.000044836 45 1 0.000105938 0.000056442 0.000012699 46 1 -0.000004000 -0.000003907 0.000005053 47 1 -0.000004687 0.000003575 -0.000001469 48 1 0.000005659 -0.000002515 -0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.030571728 RMS 0.005480903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122167 RMS 0.002924055 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 -- RFO/linear search Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314957 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56958 0.00000 0.00000 0.00000 0.00000 2.56959 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66527 -0.00000 0.00000 -0.00000 -0.00000 2.66527 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R9 2.73354 0.00000 0.00000 0.00000 0.00000 2.73354 R10 2.50689 0.00000 0.00000 0.00000 0.00000 2.50689 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50103 0.00000 0.00000 0.00000 0.00000 2.50104 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93020 -0.00000 0.00000 -0.00000 -0.00000 2.93020 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88791 0.00000 0.00000 0.00000 0.00000 2.88791 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76557 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05107 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63712 0.00000 0.00000 0.00000 0.00000 2.63712 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62824 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56002 A2 1.85553 -0.00001 0.00000 -0.00001 -0.00001 1.85551 A3 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A4 2.12233 0.00001 0.00000 0.00001 0.00001 2.12234 A5 2.24104 -0.00001 0.00000 -0.00001 -0.00001 2.24103 A6 1.77561 0.00000 0.00000 0.00000 0.00000 1.77561 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13654 -0.00001 0.00000 -0.00001 -0.00001 2.13653 A14 2.21397 0.00000 0.00000 0.00000 0.00000 2.21397 A15 1.96444 0.00001 0.00000 0.00001 0.00001 1.96445 A16 1.88064 -0.00001 0.00000 -0.00001 -0.00001 1.88063 A17 1.88252 0.00001 0.00000 0.00001 0.00001 1.88254 A18 1.93318 0.00000 0.00000 0.00000 0.00000 1.93318 A19 1.90897 -0.00001 0.00000 -0.00001 -0.00001 1.90896 A20 1.89204 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A21 1.91498 0.00000 0.00000 0.00000 0.00000 1.91499 A22 1.92674 -0.00000 0.00000 -0.00001 -0.00001 1.92674 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86500 A24 1.90539 -0.00001 0.00000 -0.00001 -0.00001 1.90538 A25 1.92154 0.00001 0.00000 0.00001 0.00001 1.92155 A26 1.92997 0.00001 0.00000 0.00001 0.00001 1.92998 A27 1.93908 0.00001 0.00000 0.00001 0.00001 1.93909 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93160 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08857 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07080 -0.00012 0.00000 -0.00013 -0.00013 2.07067 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07473 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09758 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09176 A66 2.10477 -0.00000 0.00000 -0.00000 -0.00000 2.10476 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 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-0.00001 -0.00001 -3.13416 D12 -3.04760 0.00004 0.00000 0.00005 0.00005 -3.04755 D13 0.11181 0.00004 0.00000 0.00005 0.00005 0.11185 D14 -1.40932 0.00009 0.00000 0.00010 0.00010 -1.40922 D15 2.73735 0.00010 0.00000 0.00010 0.00010 2.73746 D16 0.69812 0.00010 0.00000 0.00010 0.00010 0.69823 D17 1.61688 0.00004 0.00000 0.00004 0.00004 1.61692 D18 -0.51963 0.00004 0.00000 0.00004 0.00004 -0.51959 D19 -2.55886 0.00004 0.00000 0.00005 0.00005 -2.55882 D20 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D21 3.12792 -0.00000 0.00000 -0.00000 -0.00000 3.12792 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D24 0.00715 0.00000 0.00000 0.00000 0.00000 0.00716 D25 3.12995 0.00000 0.00000 0.00000 0.00000 3.12995 D26 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D27 3.14061 0.00001 0.00000 0.00001 0.00001 3.14062 D28 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D29 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D30 1.14497 0.00012 0.00000 0.00013 0.00013 1.14510 D31 -3.02461 0.00011 0.00000 0.00012 0.00012 -3.02449 D32 -0.90289 0.00012 0.00000 0.00012 0.00012 -0.90277 D33 -3.03159 0.00011 0.00000 0.00012 0.00012 -3.03147 D34 -0.91798 0.00010 0.00000 0.00011 0.00011 -0.91787 D35 1.20373 0.00011 0.00000 0.00011 0.00011 1.20385 D36 -0.94724 0.00010 0.00000 0.00011 0.00011 -0.94712 D37 1.16637 0.00009 0.00000 0.00010 0.00010 1.16647 D38 -2.99510 0.00010 0.00000 0.00011 0.00011 -2.99499 D39 -1.00606 0.00000 0.00000 0.00000 0.00000 -1.00606 D40 1.13296 0.00001 0.00000 0.00001 0.00001 1.13296 D41 -3.09129 0.00000 0.00000 0.00000 0.00000 -3.09128 D42 -3.11249 0.00001 0.00000 0.00001 0.00001 -3.11249 D43 -0.97348 0.00001 0.00000 0.00001 0.00001 -0.97347 D44 1.08547 0.00001 0.00000 0.00001 0.00001 1.08548 D45 1.05409 0.00000 0.00000 0.00000 0.00000 1.05409 D46 -3.09008 0.00000 0.00000 0.00000 0.00000 -3.09007 D47 -1.03113 0.00000 0.00000 0.00000 0.00000 -1.03113 D48 -0.00339 0.00004 0.00000 0.00004 0.00004 -0.00335 D49 -3.11281 0.00003 0.00000 0.00003 0.00003 -3.11278 D50 2.07526 0.00004 0.00000 0.00005 0.00005 2.07530 D51 -1.03416 0.00004 0.00000 0.00004 0.00004 -1.03412 D52 -2.10092 0.00004 0.00000 0.00004 0.00004 -2.10088 D53 1.07284 0.00004 0.00000 0.00004 0.00004 1.07288 D54 1.01925 0.00000 0.00000 0.00000 0.00000 1.01925 D55 3.11565 -0.00000 0.00000 -0.00000 -0.00000 3.11565 D56 -1.07375 0.00000 0.00000 0.00000 0.00000 -1.07375 D57 -1.12140 0.00001 0.00000 0.00001 0.00001 -1.12138 D58 0.97501 0.00001 0.00000 0.00001 0.00001 0.97502 D59 3.06879 0.00001 0.00000 0.00001 0.00001 3.06880 D60 3.09064 0.00000 0.00000 0.00000 0.00000 3.09064 D61 -1.09614 0.00000 0.00000 0.00000 0.00000 -1.09614 D62 0.99764 0.00000 0.00000 0.00000 0.00000 0.99764 D63 2.27233 0.00002 0.00000 0.00002 0.00002 2.27235 D64 -0.87320 0.00002 0.00000 0.00002 0.00002 -0.87318 D65 -1.86269 0.00002 0.00000 0.00003 0.00003 -1.86267 D66 1.27497 0.00002 0.00000 0.00002 0.00002 1.27499 D67 0.21798 0.00003 0.00000 0.00003 0.00003 0.21801 D68 -2.92754 0.00002 0.00000 0.00002 0.00002 -2.92752 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D71 3.11555 0.00000 0.00000 0.00000 0.00000 3.11555 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01724 D73 3.00835 -0.00000 0.00000 -0.00000 -0.00000 3.00835 D74 -0.13398 -0.00000 0.00000 -0.00000 -0.00000 -0.13398 D75 -0.14249 0.00000 0.00000 0.00000 0.00000 -0.14249 D76 2.99836 -0.00000 0.00000 -0.00000 -0.00000 2.99836 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.01583 0.00000 0.00000 0.00000 0.00000 -0.01583 D79 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D80 3.12649 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13803 D82 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D83 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D94 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D95 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11668 -0.00001 0.00000 -0.00001 -0.00001 -3.11669 D102 0.02236 -0.00001 0.00000 -0.00001 -0.00001 0.02235 D103 -0.00557 -0.00000 0.00000 -0.00000 -0.00000 -0.00557 D104 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D105 -0.00019 0.00002 0.00000 0.00002 0.00002 -0.00017 D106 3.11656 0.00001 0.00000 0.00001 0.00001 3.11657 D107 -3.11071 0.00001 0.00000 0.00001 0.00001 -3.11069 D108 0.00604 0.00000 0.00000 0.00000 0.00000 0.00605 D109 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D110 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D111 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D112 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D113 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D118 3.13386 -0.00000 0.00000 -0.00001 -0.00001 3.13386 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D121 3.11506 -0.00001 0.00000 -0.00001 -0.00001 3.11505 D122 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D123 -0.02140 -0.00001 0.00000 -0.00001 -0.00001 -0.02141 D124 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031502 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.284132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898872 8.114077 6.741765 2 9 0 -1.876605 10.887701 2.943397 3 9 0 2.409628 9.401065 -0.036763 4 8 0 1.160924 8.355411 4.469992 5 7 0 1.095015 11.269281 4.970838 6 7 0 2.336252 11.024805 5.466590 7 7 0 2.342809 12.886244 4.156141 8 7 0 -0.470134 7.313277 6.522777 9 7 0 3.590645 3.986471 12.072302 10 6 0 3.035946 12.025248 4.947565 11 6 0 1.124382 12.370741 4.192463 12 6 0 -0.003122 10.353921 5.191417 13 6 0 0.022462 9.148424 4.216493 14 6 0 -1.281050 8.306717 4.406614 15 6 0 -1.282776 7.081299 3.493494 16 6 0 -1.426303 7.885634 5.839151 17 6 0 -2.154389 7.391203 8.103675 18 6 0 -0.859560 7.028522 7.814670 19 6 0 2.827755 4.508334 11.344659 20 6 0 0.083450 6.384801 8.730275 21 6 0 -0.219399 6.223305 10.092040 22 6 0 0.673432 5.608804 10.951767 23 6 0 1.904294 5.139771 10.464045 24 6 0 2.220053 5.298308 9.105972 25 6 0 1.317336 5.913636 8.254953 26 6 0 0.137340 9.638784 2.782637 27 6 0 1.234039 9.282811 1.995743 28 6 0 1.339164 9.762388 0.699060 29 6 0 0.388409 10.597973 0.132955 30 6 0 -0.706860 10.964486 0.907810 31 6 0 -0.809627 10.484349 2.203241 32 1 0 4.090446 12.138681 5.159276 33 1 0 0.242147 12.755283 3.698212 34 1 0 0.999154 7.908259 5.320600 35 1 0 -2.131578 8.945504 4.150143 36 1 0 -2.705955 7.260971 9.023571 37 1 0 -1.160419 6.590992 10.488688 38 1 0 0.429691 5.491484 12.002158 39 1 0 3.170044 4.936124 8.727595 40 1 0 1.559463 6.030562 7.204281 41 1 0 1.999596 8.634890 2.403193 42 1 0 0.505985 10.952811 -0.884259 43 1 0 -1.478464 11.620804 0.522073 44 1 0 -0.932533 10.917371 5.086003 45 1 0 0.065097 9.990260 6.219309 46 1 0 -0.411462 6.454527 3.697765 47 1 0 -2.183678 6.484083 3.650355 48 1 0 -1.251531 7.382613 2.443256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813068 0.000000 3 F 8.705456 5.428005 0.000000 4 O 4.658449 4.239053 4.792024 0.000000 5 N 5.389122 3.617546 5.504045 2.957335 0.000000 6 N 6.124128 4.912582 5.738363 3.082251 1.358752 7 N 7.545479 4.823731 5.452650 4.692953 2.198930 8 N 2.566710 5.250393 7.461868 2.821405 4.528595 9 N 9.357648 12.682850 13.316985 9.098698 10.473694 10 C 7.330654 5.426220 5.667640 4.148673 2.083085 11 C 6.387856 3.572883 5.325146 4.025075 1.349053 12 C 3.975658 2.974635 5.836365 2.422705 1.446528 13 C 3.997633 2.872683 4.883910 1.410400 2.493479 14 C 2.847348 3.026081 5.878972 2.443282 3.839378 15 C 3.772222 3.891521 5.610516 2.923796 5.037423 16 C 1.742228 4.195303 7.178947 2.964630 4.308141 17 C 1.712192 6.239482 9.546546 5.012450 5.950864 18 C 2.547223 6.297376 8.829585 4.126726 5.467338 19 C 8.184270 11.550261 12.395581 8.052290 9.451899 20 C 3.979800 7.589854 9.558762 4.816043 6.246181 21 C 4.688170 8.695172 10.936298 6.169165 7.308644 22 C 6.063156 9.924889 11.753443 7.056550 8.245619 23 C 6.765520 10.192842 11.343763 6.842631 8.270498 24 C 6.302493 9.273685 10.022882 5.653312 7.349663 25 C 4.990801 7.947025 9.061337 4.506957 6.286317 26 C 5.217088 2.375207 3.628887 2.354132 2.892037 27 C 6.400908 3.626269 2.350973 2.643355 3.580025 28 C 7.562550 4.079773 1.348289 4.028807 4.536345 29 C 7.787960 3.621162 2.355147 4.943253 4.935084 30 C 6.853085 2.349002 3.612340 4.794270 4.455092 31 C 5.530039 1.359766 4.068751 3.681523 3.450126 32 H 8.219019 6.486968 6.108888 4.834288 3.124735 33 H 6.377304 2.923476 5.467979 4.560556 2.134283 34 H 4.154116 4.774741 5.737530 0.974499 3.380531 35 H 2.827811 2.300734 6.193567 3.360221 4.060096 36 H 2.443695 7.128079 10.622563 6.073355 6.851173 37 H 4.402436 8.712408 11.464157 6.687789 7.577602 38 H 6.754929 10.793485 12.811738 8.091373 9.124969 39 H 7.132647 9.713232 9.865491 5.818528 7.650349 40 H 4.942844 7.318025 8.032173 3.611107 5.713856 41 H 6.564255 4.515740 2.590084 2.247918 3.788282 42 H 8.820867 4.509093 2.598080 5.986938 5.893154 43 H 7.280059 2.561009 4.511851 5.763266 5.151492 44 H 3.803485 2.341562 6.301743 3.365364 2.061081 45 H 3.546567 3.912442 6.706894 2.633189 2.062839 46 H 4.266995 4.729560 5.530582 2.584974 5.203080 47 H 3.567240 4.470563 6.572830 3.919189 5.949086 48 H 4.661111 3.595344 4.860940 3.297565 5.196262 6 7 8 9 10 6 N 0.000000 7 N 2.276461 0.000000 8 N 4.771455 6.676195 0.000000 9 N 9.733811 11.976170 7.639031 0.000000 10 C 1.326591 1.359450 6.080836 10.755999 0.000000 11 C 2.214401 1.323491 5.792304 11.767340 2.084136 12 C 2.449179 3.603866 3.352035 10.040227 3.476885 13 C 3.230661 4.399881 2.988204 10.054423 4.229855 14 C 4.647196 5.845269 2.474400 10.057868 5.723335 15 C 5.704535 6.876144 3.144957 10.340413 6.723713 16 C 4.914267 6.484199 1.307362 8.900865 6.151667 17 C 6.350051 8.124242 2.311282 7.768372 7.640353 18 C 5.630007 7.612681 1.379031 6.869194 6.954318 19 C 8.789635 11.049857 6.480303 1.176353 9.872698 20 C 6.103802 8.264150 2.457961 5.405696 7.405456 21 C 7.140067 9.284103 3.740394 4.841621 8.409842 22 C 7.885760 10.095964 4.881487 3.521036 9.099597 23 C 7.732708 9.999489 5.088774 2.600072 8.895053 24 C 6.786116 9.060500 4.239115 3.521158 7.950456 25 C 5.910771 8.152860 2.855605 4.842938 7.158509 26 C 3.736291 4.158919 4.445858 11.409287 4.334056 27 C 4.036855 4.345276 5.222769 11.625053 4.413738 28 C 5.031622 4.766256 6.571711 12.953031 5.103862 29 C 5.694202 5.024131 7.235755 14.018355 5.676886 30 C 5.481481 4.852349 6.701882 13.849444 5.608336 31 C 4.564876 4.418232 5.369296 12.608853 4.969318 32 H 2.100560 2.149270 6.778093 10.700385 1.081507 33 H 3.241449 2.153981 6.172596 12.578946 3.146292 34 H 3.394408 5.285992 1.989483 8.226890 4.608392 35 H 5.100787 5.962349 3.324748 10.958852 6.068279 36 H 7.227891 8.990305 3.354936 7.724265 8.501858 37 H 7.556910 9.591870 4.089821 5.644818 8.822963 38 H 8.773043 10.950000 5.843991 3.501658 9.962426 39 H 6.957112 9.207981 4.874729 3.502258 8.035066 40 H 5.344664 7.543551 2.495811 5.656999 6.573357 41 H 3.899927 4.611360 4.981687 10.845779 4.363758 42 H 6.609715 5.702432 8.310427 15.030552 6.446782 43 H 6.273398 5.423092 7.455198 14.744039 6.334703 44 H 3.292620 3.933061 3.907381 10.830738 4.122546 45 H 2.606725 4.222719 2.746781 9.095740 3.818960 46 H 5.618373 7.011641 2.953234 9.604220 6.669299 47 H 6.659328 7.857009 3.445955 10.512377 7.722160 48 H 5.939554 6.792880 4.154261 11.300398 6.797654 11 12 13 14 15 11 C 0.000000 12 C 2.517287 0.000000 13 C 3.405602 1.550597 0.000000 14 C 4.727394 2.537728 1.563253 0.000000 15 C 5.853303 3.902629 2.549388 1.528214 0.000000 16 C 5.416065 2.921891 2.515269 1.500191 2.483881 17 C 7.130478 4.678344 4.789227 3.907576 4.702076 18 C 6.752460 4.321253 4.268352 3.664189 4.342172 19 C 10.764424 8.946907 8.956052 8.913275 9.228077 20 C 7.583321 5.318358 5.292973 4.924395 5.456699 21 C 8.625644 6.412868 6.567867 6.147502 6.738526 22 C 9.571590 7.493697 7.636530 7.344233 7.849893 23 C 9.603537 7.656774 7.657838 7.541116 7.906675 24 C 8.681150 6.769451 6.599985 6.587276 6.851917 25 C 7.631203 5.553828 5.333828 5.223808 5.549371 26 C 3.228845 2.516618 1.519734 2.534470 3.010445 27 C 3.791162 3.590289 2.533320 3.618112 3.663915 28 C 4.365032 4.725771 3.805653 4.767647 4.676716 29 C 4.490430 5.079458 4.348608 5.128461 5.143256 30 C 4.014964 4.383756 3.844135 4.431146 4.700700 31 C 3.354976 3.097847 2.555436 3.133556 3.670064 32 H 3.128277 4.465836 5.136046 6.641040 7.564618 33 H 1.081894 2.838372 3.650521 4.755177 5.878894 34 H 4.604576 2.646225 1.926393 2.488668 3.037990 35 H 4.726025 2.756486 2.164594 1.094177 2.151026 36 H 8.007548 5.617567 5.840782 4.943706 5.713096 37 H 8.846935 6.600005 6.876053 6.320593 7.013424 38 H 10.430634 8.379548 8.611367 8.279159 8.823685 39 H 8.945707 7.205974 6.928260 7.060029 7.198972 40 H 7.032653 5.018438 4.583701 4.590897 4.790857 41 H 4.233682 3.839289 2.731453 3.857983 3.791618 42 H 5.307169 6.126311 5.432060 6.179696 6.111709 43 H 4.561685 5.058102 4.691927 5.109971 5.429065 44 H 2.672376 1.091968 2.190260 2.720028 4.168238 45 H 3.301042 1.092459 2.172966 2.816433 4.208193 46 H 6.132301 4.195594 2.777490 2.165469 1.092592 47 H 6.774207 4.701632 3.505179 2.169945 1.092198 48 H 5.795352 4.235515 2.808117 2.170165 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429535 0.000000 18 C 2.226772 1.375370 0.000000 19 C 7.733937 6.605805 5.692843 0.000000 20 C 3.590327 2.532468 1.463550 4.229343 0.000000 21 C 4.723031 3.010277 2.498919 3.714206 1.404351 22 C 5.977598 4.391485 3.769222 2.450818 2.425958 23 C 6.326316 5.207033 4.269128 1.423719 2.805624 24 C 5.537353 4.951822 3.760999 2.450527 2.426249 25 C 4.153605 3.776104 2.485096 3.715174 1.403711 26 C 3.854970 6.214265 5.755748 10.337701 6.779802 27 C 4.878659 7.236468 6.582165 10.617806 7.421337 28 C 6.131114 8.523835 7.933494 11.964521 8.802576 29 C 6.573480 8.959999 8.561960 12.989858 9.579026 30 C 5.857905 8.163588 7.951091 12.771187 9.098850 31 C 4.511480 6.796401 6.590400 11.511248 7.759256 32 H 6.998939 8.378902 7.593905 9.903310 7.868620 33 H 5.575018 7.343354 7.138262 11.539744 8.119722 34 H 2.480373 4.237651 3.232514 7.154898 3.845169 35 H 2.115062 4.248151 4.326847 9.800230 5.695714 36 H 3.488300 1.080460 2.219154 6.602000 2.938447 37 H 4.833734 2.704922 2.726228 4.579922 2.163733 38 H 6.867265 5.048224 4.643244 2.673874 3.409269 39 H 6.178116 5.896293 4.631336 2.673797 3.409654 40 H 3.770898 4.056223 2.687038 4.590040 2.152384 41 H 4.909581 7.162252 6.327660 9.882517 6.983301 42 H 7.638426 10.027243 9.640338 14.016716 10.652911 43 H 6.498118 8.707876 8.640259 13.647678 9.860522 44 H 3.162669 4.799286 4.751221 9.715261 5.903993 45 H 2.607345 3.902827 3.488848 7.997062 4.393703 46 H 2.768304 4.829824 4.180810 8.529665 5.057268 47 H 2.707175 4.544864 4.403547 9.392570 5.563751 48 H 3.437395 5.731978 5.397325 10.204756 6.504185 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789063 2.428045 1.403282 0.000000 25 C 2.415023 2.789326 2.413186 1.384831 0.000000 26 C 8.075898 9.124846 9.075641 7.947451 6.724237 27 C 8.776280 9.696544 9.451251 8.209984 7.108868 28 C 10.157869 11.082123 10.818636 9.559296 8.479676 29 C 10.894518 11.917203 11.782244 10.580944 9.421931 30 C 10.347294 11.466019 11.492042 10.386637 9.142700 31 C 8.985434 10.124579 10.206407 9.149954 7.876460 32 H 8.826018 9.373805 9.050114 8.115754 7.484954 33 H 9.152093 10.191772 10.321591 9.421382 8.290239 34 H 5.204862 6.091275 5.910907 4.757255 3.562330 35 H 6.809768 8.078597 8.404594 7.536508 6.159277 36 H 2.898506 4.227038 5.275305 5.303243 4.311955 37 H 1.085377 2.131231 3.391034 3.874342 3.404065 38 H 2.146027 1.084664 2.159618 3.410368 3.873974 39 H 3.873870 3.410647 2.158438 1.084818 2.147428 40 H 3.397153 3.873832 3.396833 2.142195 1.084532 41 H 8.358113 9.164825 8.786482 7.490569 6.489515 42 H 11.973869 12.987607 12.826951 11.606728 10.467892 43 H 11.059047 12.229199 12.340569 11.284339 10.009281 44 H 6.899509 8.072620 8.387584 7.594262 6.335734 45 H 5.410077 6.477915 6.702810 5.915325 4.725550 46 H 6.401336 7.383277 7.271441 6.124575 4.904006 47 H 6.739563 7.889221 8.058850 7.110743 5.812473 48 H 7.804691 8.902058 8.906325 7.796666 6.521718 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386518 0.000000 29 C 2.829115 2.432019 1.386583 0.000000 30 C 2.446453 2.789035 2.382190 1.390808 0.000000 31 C 1.395503 2.379774 2.720495 2.394637 1.385364 32 H 5.246421 5.130594 5.754116 6.429834 6.516735 33 H 3.249896 3.992532 4.376732 4.169705 3.448755 34 H 3.190407 3.605446 4.991196 5.875307 5.632381 35 H 2.738375 4.010311 4.962190 5.021831 4.076620 36 H 7.258621 8.306730 9.587365 9.987678 9.142099 37 H 8.387875 9.225478 10.589735 11.211422 10.541650 38 H 10.113612 10.730773 12.117252 12.921142 12.422965 39 H 8.164241 8.243764 9.544754 10.661232 10.607571 40 H 5.881550 6.149138 7.502863 8.499192 8.314167 41 H 2.149367 1.082541 2.147438 3.406405 3.871445 42 H 3.912632 3.407839 2.148998 1.083724 2.163941 43 H 3.413119 3.872414 3.379951 2.163981 1.083938 44 H 2.843397 4.112850 5.073448 5.136107 4.184548 45 H 3.455354 4.439079 5.669950 6.125157 5.455003 46 H 3.358293 3.688325 4.795713 5.524111 5.311387 47 H 4.011509 4.717140 5.645161 5.992648 5.456790 48 H 2.671040 3.160551 3.926481 4.285491 3.934981 31 32 33 34 35 31 C 0.000000 32 H 5.956985 0.000000 33 H 2.915185 4.162248 0.000000 34 H 4.430108 5.242001 5.167093 0.000000 35 H 2.811765 7.065996 4.511455 3.499618 0.000000 36 H 7.778375 9.214981 8.199891 5.278144 5.188242 37 H 9.161327 9.314025 9.277728 5.753963 6.831108 38 H 11.067221 10.218189 11.034196 7.127995 8.952346 39 H 9.443928 8.090541 9.747129 5.015373 8.070650 40 H 7.103465 6.920768 7.697383 2.718078 5.607890 41 H 3.369305 4.923840 4.662976 3.168618 4.496100 42 H 3.388650 7.125936 4.931283 6.929126 6.027539 43 H 2.136633 7.265302 3.786212 6.553430 4.554853 44 H 2.917693 5.169843 2.585296 3.583463 2.490342 45 H 4.139815 4.684315 3.746015 2.452524 3.193485 46 H 4.316434 7.396809 6.334566 2.595528 3.060786 47 H 4.470379 8.579974 6.724200 3.866318 2.512190 48 H 3.142237 7.650730 5.715905 3.690664 2.476000 36 37 38 39 40 36 H 0.000000 37 H 2.232515 0.000000 38 H 4.672830 2.455190 0.000000 39 H 6.326127 4.959128 4.305894 0.000000 40 H 4.797657 4.301066 4.958489 2.472297 0.000000 41 H 8.237674 8.918434 10.221827 7.419494 5.479662 42 H 11.050399 12.294157 13.996130 11.648410 9.526953 43 H 9.632775 11.168419 13.153022 11.559592 9.226685 44 H 5.658509 6.925207 8.895454 8.115889 5.880310 45 H 4.794959 5.593256 7.335752 6.440224 4.345401 46 H 5.854849 6.833462 8.402258 6.358611 4.044744 47 H 5.454153 6.915294 8.807246 7.539025 5.181427 48 H 6.740230 8.084798 9.888149 8.064029 5.691845 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954916 2.522305 0.000000 44 H 4.583075 6.141223 4.649981 0.000000 45 H 4.487991 7.182031 6.123705 1.771774 0.000000 46 H 3.499014 6.486232 6.157429 4.702733 4.368833 47 H 4.866330 6.911334 6.055525 4.824987 4.893853 48 H 3.484198 5.187247 4.658831 4.424974 4.774088 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400594 0.0702217 0.0646304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6780788592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000518 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2639 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2752 399. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28978738 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007779 -0.000031500 0.000013140 2 9 0.000008050 0.000014012 0.000008874 3 9 -0.000003564 -0.000000567 -0.000000715 4 8 -0.000059929 -0.000063177 0.000080659 5 7 -0.000121844 0.000168737 0.000096341 6 7 0.000033616 -0.000064583 -0.000115012 7 7 0.000002514 -0.000010036 -0.000011455 8 7 0.000012103 0.000022953 0.000002312 9 7 -0.010058435 0.006882953 -0.009591853 10 6 0.000003415 -0.000011618 -0.000017758 11 6 -0.000009362 0.000017698 0.000010775 12 6 0.000012316 -0.000050577 -0.000060907 13 6 0.000029330 -0.000014605 0.000002154 14 6 -0.000039802 0.000022271 -0.000091514 15 6 -0.000017344 -0.000004482 0.000005309 16 6 0.000018304 0.000008222 0.000012661 17 6 -0.000016057 0.000005333 0.000000430 18 6 0.000025481 -0.000011995 0.000002460 19 6 0.009791400 -0.006695530 0.009328827 20 6 -0.000041755 0.000028204 -0.000037238 21 6 0.000031236 -0.000033057 0.000075237 22 6 -0.000193122 0.000078377 0.000065570 23 6 0.000336289 -0.000230024 0.000323013 24 6 0.000042773 0.000030276 -0.000218840 25 6 0.000074663 -0.000036012 0.000023486 26 6 0.000113546 0.000009675 0.000012576 27 6 -0.000025470 -0.000040386 -0.000015450 28 6 -0.000002604 -0.000001157 -0.000001125 29 6 -0.000003011 -0.000000830 -0.000000124 30 6 -0.000004150 -0.000002107 -0.000000151 31 6 0.000014585 0.000020107 0.000005724 32 1 -0.000000524 0.000001573 0.000000224 33 1 -0.000007511 0.000007467 0.000017531 34 1 0.000006137 0.000010568 0.000001108 35 1 0.000009355 0.000015523 0.000002045 36 1 0.000000738 0.000003468 0.000003364 37 1 0.000009260 -0.000005254 0.000007010 38 1 0.000003717 0.000002035 -0.000007727 39 1 -0.000006123 0.000002427 -0.000000187 40 1 0.000006944 -0.000004445 0.000004239 41 1 0.000001435 0.000004598 0.000000743 42 1 -0.000003644 -0.000001101 -0.000000482 43 1 -0.000001384 0.000001302 0.000001378 44 1 -0.000067709 -0.000104603 0.000044945 45 1 0.000107491 0.000059104 0.000013857 46 1 -0.000004624 -0.000003169 0.000004850 47 1 -0.000003753 0.000003118 -0.000002890 48 1 0.000004807 0.000000815 0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058435 RMS 0.001804367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510757 RMS 0.000962764 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 Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316498 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56959 0.00000 0.00000 0.00000 0.00000 2.56959 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66527 0.00000 0.00000 0.00000 0.00000 2.66527 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R9 2.73354 -0.00000 0.00000 -0.00001 -0.00001 2.73353 R10 2.50689 0.00000 0.00000 0.00000 0.00000 2.50690 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50104 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R18 2.93020 0.00000 0.00000 0.00001 0.00001 2.93021 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88791 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06769 0.00000 0.00000 0.00000 0.00000 2.06770 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05107 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63712 -0.00000 0.00000 -0.00001 -0.00001 2.63711 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04834 A1 1.56002 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85551 0.00000 0.00000 0.00000 0.00000 1.85552 A3 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A4 2.12234 0.00001 0.00000 0.00003 0.00003 2.12237 A5 2.24103 -0.00001 0.00000 -0.00004 -0.00004 2.24098 A6 1.77561 -0.00000 0.00000 -0.00001 -0.00001 1.77560 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A11 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13653 -0.00000 0.00000 -0.00002 -0.00002 2.13651 A14 2.21397 0.00001 0.00000 0.00002 0.00002 2.21399 A15 1.96445 0.00000 0.00000 0.00001 0.00001 1.96446 A16 1.88063 -0.00001 0.00000 -0.00003 -0.00003 1.88060 A17 1.88254 0.00001 0.00000 0.00004 0.00004 1.88258 A18 1.93318 0.00000 0.00000 0.00000 0.00000 1.93318 A19 1.90896 -0.00000 0.00000 -0.00002 -0.00002 1.90894 A20 1.89204 -0.00000 0.00000 -0.00001 -0.00001 1.89203 A21 1.91499 0.00000 0.00000 0.00000 0.00000 1.91499 A22 1.92674 0.00000 0.00000 0.00001 0.00001 1.92675 A23 1.86500 -0.00000 0.00000 -0.00000 -0.00000 1.86500 A24 1.90538 -0.00001 0.00000 -0.00002 -0.00002 1.90536 A25 1.92155 0.00001 0.00000 0.00003 0.00003 1.92158 A26 1.92998 -0.00001 0.00000 -0.00002 -0.00002 1.92996 A27 1.93909 0.00000 0.00000 0.00001 0.00001 1.93910 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88107 -0.00000 0.00000 -0.00001 -0.00001 1.88106 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00001 -0.00001 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88842 A39 1.98741 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93212 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08857 -0.00000 0.00000 -0.00001 -0.00001 2.08856 A47 2.20325 -0.00001 0.00000 -0.00004 -0.00004 2.20321 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 A50 2.07067 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09758 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08071 0.00001 0.00000 0.00002 0.00002 2.08073 A65 2.09176 -0.00001 0.00000 -0.00004 -0.00004 2.09172 A66 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08983 0.00000 0.00000 0.00000 0.00000 2.08984 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 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0.00000 0.00000 0.00001 0.00001 -3.14133 D30 1.14510 0.00012 0.00000 0.00038 0.00038 1.14547 D31 -3.02449 0.00012 0.00000 0.00038 0.00038 -3.02411 D32 -0.90277 0.00011 0.00000 0.00036 0.00036 -0.90241 D33 -3.03147 0.00011 0.00000 0.00034 0.00034 -3.03113 D34 -0.91787 0.00011 0.00000 0.00034 0.00034 -0.91753 D35 1.20385 0.00010 0.00000 0.00033 0.00033 1.20418 D36 -0.94712 0.00010 0.00000 0.00033 0.00033 -0.94680 D37 1.16647 0.00010 0.00000 0.00033 0.00033 1.16680 D38 -2.99499 0.00010 0.00000 0.00031 0.00031 -2.99468 D39 -1.00606 0.00001 0.00000 0.00003 0.00003 -1.00603 D40 1.13296 0.00001 0.00000 0.00003 0.00003 1.13299 D41 -3.09128 0.00001 0.00000 0.00003 0.00003 -3.09125 D42 -3.11249 0.00001 0.00000 0.00003 0.00003 -3.11246 D43 -0.97347 0.00001 0.00000 0.00003 0.00003 -0.97343 D44 1.08548 0.00001 0.00000 0.00003 0.00003 1.08550 D45 1.05409 0.00001 0.00000 0.00002 0.00002 1.05411 D46 -3.09007 0.00001 0.00000 0.00002 0.00002 -3.09005 D47 -1.03113 0.00000 0.00000 0.00001 0.00001 -1.03112 D48 -0.00335 0.00004 0.00000 0.00012 0.00012 -0.00323 D49 -3.11278 0.00004 0.00000 0.00011 0.00011 -3.11267 D50 2.07530 0.00004 0.00000 0.00014 0.00014 2.07544 D51 -1.03412 0.00004 0.00000 0.00013 0.00013 -1.03399 D52 -2.10088 0.00004 0.00000 0.00013 0.00013 -2.10075 D53 1.07288 0.00004 0.00000 0.00011 0.00011 1.07300 D54 1.01925 0.00001 0.00000 0.00002 0.00002 1.01927 D55 3.11565 0.00001 0.00000 0.00002 0.00002 3.11567 D56 -1.07375 0.00001 0.00000 0.00002 0.00002 -1.07373 D57 -1.12138 0.00000 0.00000 0.00000 0.00000 -1.12138 D58 0.97502 0.00000 0.00000 0.00000 0.00000 0.97502 D59 3.06880 0.00000 0.00000 0.00000 0.00000 3.06881 D60 3.09064 0.00000 0.00000 0.00001 0.00001 3.09065 D61 -1.09614 0.00000 0.00000 0.00001 0.00001 -1.09613 D62 0.99764 0.00000 0.00000 0.00001 0.00001 0.99766 D63 2.27235 0.00002 0.00000 0.00007 0.00007 2.27243 D64 -0.87318 0.00002 0.00000 0.00005 0.00005 -0.87312 D65 -1.86267 0.00003 0.00000 0.00009 0.00009 -1.86258 D66 1.27499 0.00002 0.00000 0.00007 0.00007 1.27506 D67 0.21801 0.00003 0.00000 0.00008 0.00008 0.21809 D68 -2.92752 0.00002 0.00000 0.00006 0.00006 -2.92746 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.11555 0.00000 0.00000 0.00001 0.00001 3.11556 D72 -0.01724 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00835 0.00000 0.00000 0.00001 0.00001 3.00836 D74 -0.13398 0.00000 0.00000 0.00001 0.00001 -0.13397 D75 -0.14249 0.00000 0.00000 0.00001 0.00001 -0.14248 D76 2.99836 0.00000 0.00000 0.00001 0.00001 2.99837 D77 3.13663 0.00000 0.00000 0.00001 0.00001 3.13664 D78 -0.01583 0.00000 0.00000 0.00000 0.00000 -0.01582 D79 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00423 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13803 -0.00000 0.00000 -0.00000 -0.00000 -3.13804 D82 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D83 0.00284 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D89 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D90 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00231 D95 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D98 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11669 -0.00001 0.00000 -0.00002 -0.00002 -3.11671 D102 0.02235 -0.00001 0.00000 -0.00002 -0.00002 0.02233 D103 -0.00557 -0.00000 0.00000 -0.00001 -0.00001 -0.00558 D104 3.13347 -0.00000 0.00000 -0.00001 -0.00001 3.13346 D105 -0.00017 0.00001 0.00000 0.00005 0.00005 -0.00012 D106 3.11657 0.00001 0.00000 0.00002 0.00002 3.11659 D107 -3.11069 0.00001 0.00000 0.00004 0.00004 -3.11066 D108 0.00605 0.00000 0.00000 0.00001 0.00001 0.00605 D109 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D110 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D111 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D112 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13771 D113 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13762 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00285 0.00000 0.00000 0.00001 0.00001 0.00286 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00249 -0.00000 0.00000 -0.00001 -0.00001 -0.00250 D118 3.13386 -0.00000 0.00000 -0.00002 -0.00002 3.13384 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00426 -0.00000 0.00000 -0.00001 -0.00001 -0.00427 D121 3.11505 -0.00001 0.00000 -0.00003 -0.00003 3.11503 D122 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D123 -0.02141 -0.00001 0.00000 -0.00002 -0.00002 -0.02143 D124 -3.13848 0.00000 0.00000 0.00001 0.00001 -3.13847 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031893 0.000006 NO RMS Displacement 0.003165 0.000004 NO Predicted change in Energy=-8.241858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898281 8.113525 6.742386 2 9 0 -1.876132 10.887650 2.944306 3 9 0 2.409430 9.400709 -0.036657 4 8 0 1.161435 8.355083 4.470304 5 7 0 1.095223 11.269185 4.971064 6 7 0 2.336810 11.024857 5.466009 7 7 0 2.342203 12.886524 4.155872 8 7 0 -0.469485 7.312893 6.523254 9 7 0 3.573768 3.998316 12.055824 10 6 0 3.035990 12.025527 4.946728 11 6 0 1.123901 12.370775 4.192846 12 6 0 -0.002583 10.353522 5.191995 13 6 0 0.022930 9.148094 4.216977 14 6 0 -1.280561 8.306361 4.407180 15 6 0 -1.282363 7.080979 3.494015 16 6 0 -1.425705 7.885212 5.839708 17 6 0 -2.153738 7.390658 8.104220 18 6 0 -0.858885 7.028076 7.815134 19 6 0 2.828037 4.508397 11.344516 20 6 0 0.084130 6.384411 8.730662 21 6 0 -0.218805 6.222877 10.092506 22 6 0 0.673904 5.608484 10.952217 23 6 0 1.905014 5.139476 10.464347 24 6 0 2.220866 5.298084 9.106024 25 6 0 1.318114 5.913337 8.255200 26 6 0 0.137638 9.638519 2.783131 27 6 0 1.234174 9.282479 1.996041 28 6 0 1.339125 9.762101 0.699360 29 6 0 0.388353 10.597799 0.133450 30 6 0 -0.706747 10.964389 0.908507 31 6 0 -0.809340 10.484202 2.203932 32 1 0 4.090595 12.139134 5.157819 33 1 0 0.241281 12.755209 3.699196 34 1 0 0.999778 7.907893 5.320905 35 1 0 -2.131110 8.945162 4.150809 36 1 0 -2.705266 7.260358 9.024132 37 1 0 -1.159852 6.590501 10.489121 38 1 0 0.430144 5.491132 12.002587 39 1 0 3.170861 4.935989 8.727607 40 1 0 1.560181 6.030339 7.204529 41 1 0 1.999740 8.634471 2.403335 42 1 0 0.505792 10.952670 -0.883768 43 1 0 -1.478348 11.620807 0.522933 44 1 0 -0.932163 10.916763 5.086963 45 1 0 0.066082 9.989790 6.219833 46 1 0 -0.411038 6.454193 3.698196 47 1 0 -2.183257 6.483761 3.650917 48 1 0 -1.251194 7.382338 2.443789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813104 0.000000 3 F 8.705405 5.428000 0.000000 4 O 4.658541 4.239031 4.792028 0.000000 5 N 5.389234 3.616941 5.504145 2.957556 0.000000 6 N 6.124637 4.911893 5.737810 3.082309 1.358751 7 N 7.545478 4.822628 5.452773 4.693297 2.198927 8 N 2.566726 5.250372 7.461874 2.821464 4.528780 9 N 9.330326 12.656385 13.295474 9.074187 10.450002 10 C 7.331011 5.425256 5.667131 4.148867 2.083080 11 C 6.387667 3.571933 5.325652 4.025441 1.349054 12 C 3.975722 2.974489 5.836477 2.422712 1.446522 13 C 3.997687 2.872661 4.883913 1.410403 2.493489 14 C 2.847348 3.026179 5.878888 2.443297 3.839354 15 C 3.772169 3.891720 5.610359 2.923804 5.037426 16 C 1.742250 4.195340 7.178904 2.964682 4.308236 17 C 1.712155 6.239449 9.546554 5.012567 5.951083 18 C 2.547180 6.297306 8.829604 4.126806 5.467566 19 C 8.183353 11.549355 12.395203 8.051667 9.451550 20 C 3.979679 7.589710 9.558816 4.816096 6.246431 21 C 4.688011 8.695033 10.936461 6.169320 7.308971 22 C 6.062872 9.924662 11.753654 7.056677 8.245923 23 C 6.765323 10.192624 11.343881 6.842630 8.270747 24 C 6.302314 9.273371 10.022759 5.653099 7.349763 25 C 4.990733 7.946860 9.061326 4.506895 6.286520 26 C 5.217098 2.375200 3.628884 2.354129 2.891901 27 C 6.400893 3.626263 2.350972 2.643357 3.580093 28 C 7.562511 4.079770 1.348288 4.028808 4.536325 29 C 7.787915 3.621163 2.355147 4.943252 4.934869 30 C 6.853057 2.349006 3.612339 4.794266 4.454701 31 C 5.530041 1.359768 4.068744 3.681515 3.449721 32 H 8.219536 6.485960 6.108017 4.834429 3.124731 33 H 6.376761 2.922512 5.469016 4.560965 2.134275 34 H 4.154245 4.774728 5.737516 0.974491 3.380796 35 H 2.827799 2.300852 6.193456 3.360226 4.059941 36 H 2.443668 7.128042 10.622576 6.073479 6.851406 37 H 4.402245 8.712219 11.464251 6.687920 7.577889 38 H 6.754634 10.793228 12.811939 8.091495 9.125270 39 H 7.132484 9.712928 9.865386 5.818301 7.650442 40 H 4.942785 7.317869 8.032148 3.611013 5.714023 41 H 6.564249 4.515733 2.590083 2.247927 3.788548 42 H 8.820810 4.509095 2.598080 5.986937 5.892933 43 H 7.280030 2.561015 4.511851 5.763259 5.150997 44 H 3.803182 2.341560 6.302075 3.365357 2.061050 45 H 3.546954 3.912470 6.706860 2.633044 2.062864 46 H 4.266949 4.729734 5.530473 2.584996 5.203188 47 H 3.567151 4.470778 6.572638 3.919209 5.949075 48 H 4.661059 3.595591 4.860720 3.297540 5.196187 6 7 8 9 10 6 N 0.000000 7 N 2.276464 0.000000 8 N 4.771974 6.676484 0.000000 9 N 9.712261 11.955176 7.612073 0.000000 10 C 1.326592 1.359451 6.081341 10.736134 0.000000 11 C 2.214405 1.323489 5.792396 11.744205 2.084135 12 C 2.449190 3.603841 3.351965 10.014543 3.476878 13 C 3.230536 4.399843 2.988202 10.028768 4.229739 14 C 4.647226 5.845123 2.474387 10.031227 5.723279 15 C 5.704503 6.876037 3.144972 10.314524 6.723623 16 C 4.914626 6.484254 1.307341 8.873713 6.151939 17 C 6.350794 8.124498 2.311322 7.741284 7.641011 18 C 5.630730 7.613053 1.379024 6.841879 6.955022 19 C 8.789904 11.050142 6.479461 1.149894 9.873307 20 C 6.104610 8.264687 2.457889 5.378451 7.406337 21 C 7.141054 9.284749 3.740392 4.815277 8.410914 22 C 7.886751 10.096702 4.881400 3.495683 9.100759 23 C 7.733533 10.000237 5.088634 2.572895 8.896119 24 C 6.786684 9.061078 4.238885 3.495864 7.951268 25 C 5.911426 8.153439 2.855503 4.816641 7.159326 26 C 3.735790 4.158613 4.445858 11.384276 4.333521 27 C 4.036381 4.345312 5.222775 11.601522 4.413322 28 C 5.030991 4.766095 6.571714 12.929970 5.103193 29 C 5.693422 5.023512 7.235751 13.994394 5.675917 30 C 5.480668 4.851400 6.701873 13.824314 5.607256 31 C 4.564178 4.417402 5.369288 12.583249 4.968418 32 H 2.100561 2.149270 6.778742 10.682813 1.081507 33 H 3.241448 2.153989 6.172462 12.554755 3.146294 34 H 3.394728 5.286413 1.989573 8.201790 4.608805 35 H 5.100705 5.961952 3.324725 10.931888 6.068035 36 H 7.228708 8.990586 3.354976 7.697944 8.502593 37 H 7.557897 9.592410 4.089811 5.619710 8.823986 38 H 8.774073 10.950741 5.843906 3.480474 9.963630 39 H 6.957584 9.208606 4.874522 3.481177 8.035844 40 H 5.345168 7.544080 2.495721 5.631937 6.574037 41 H 3.899684 4.611791 4.981704 10.823218 4.363705 42 H 6.608896 5.701769 8.310422 15.006951 6.445743 43 H 6.272526 5.421890 7.455185 14.718486 6.333483 44 H 3.292650 3.932983 3.907030 10.804321 4.122531 45 H 2.606880 4.222763 2.746757 9.069753 3.819081 46 H 5.618435 7.011753 2.953258 9.579142 6.669378 47 H 6.659363 7.856853 3.445982 10.486336 7.722100 48 H 5.939321 6.792627 4.154266 11.274887 6.797341 11 12 13 14 15 11 C 0.000000 12 C 2.517256 0.000000 13 C 3.405641 1.550603 0.000000 14 C 4.727244 2.537722 1.563259 0.000000 15 C 5.853240 3.902630 2.549398 1.528213 0.000000 16 C 5.415988 2.921877 2.515288 1.500191 2.483871 17 C 7.130451 4.678363 4.789272 3.907564 4.702041 18 C 6.752544 4.321192 4.268350 3.664147 4.342143 19 C 10.764175 8.946028 8.955291 8.912449 9.227348 20 C 7.583499 5.318225 5.292924 4.924304 5.456646 21 C 8.625863 6.412799 6.567890 6.147452 6.738515 22 C 9.571844 7.493542 7.636496 7.344112 7.849841 23 C 9.603830 7.656559 7.657734 7.540976 7.906601 24 C 8.681337 6.769106 6.599718 6.587022 6.851713 25 C 7.631444 5.553620 5.333704 5.223689 5.549302 26 C 3.228813 2.516648 1.519733 2.534456 3.010444 27 C 3.791528 3.590380 2.533324 3.618050 3.663808 28 C 4.365311 4.725857 3.805654 4.767584 4.676613 29 C 4.490341 5.079506 4.348606 5.128424 5.143220 30 C 4.014483 4.383752 3.844129 4.431149 4.700751 31 C 3.354453 3.097815 2.555427 3.133583 3.670149 32 H 3.128275 4.465835 5.135894 6.641003 7.564513 33 H 1.081895 2.838313 3.650623 4.754944 5.878816 34 H 4.604915 2.646213 1.926392 2.488697 3.038006 35 H 4.725641 2.756478 2.164589 1.094179 2.151030 36 H 8.007510 5.617600 5.840834 4.943698 5.713058 37 H 8.847043 6.599935 6.876049 6.320502 7.013351 38 H 10.430861 8.379395 8.611326 8.279024 8.823611 39 H 8.945957 7.205620 6.927993 7.059791 7.198797 40 H 7.032902 5.018210 4.583558 4.590779 4.790805 41 H 4.234313 3.839409 2.731462 3.857904 3.791454 42 H 5.307079 6.126363 5.432058 6.179655 6.111667 43 H 4.560966 5.058066 4.691919 5.109995 5.429160 44 H 2.672264 1.091967 2.190267 2.719869 4.168137 45 H 3.301023 1.092459 2.172958 2.816574 4.208275 46 H 6.132427 4.195598 2.777511 2.165468 1.092592 47 H 6.774062 4.701628 3.505189 2.169946 1.092198 48 H 5.795237 4.235517 2.808110 2.170158 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429533 0.000000 18 C 2.226718 1.375384 0.000000 19 C 7.733053 6.604924 5.691987 0.000000 20 C 3.590211 2.532393 1.463479 4.228557 0.000000 21 C 4.722949 3.010143 2.498894 3.713518 1.404451 22 C 5.977424 4.391217 3.769081 2.450384 2.425944 23 C 6.326139 5.206869 4.268990 1.423001 2.805556 24 C 5.537105 4.951731 3.760869 2.450125 2.426241 25 C 4.153483 3.776112 2.485080 3.714513 1.403813 26 C 3.854970 6.214280 5.755739 10.337008 6.779765 27 C 4.878636 7.236490 6.582179 10.617262 7.421356 28 C 6.131083 8.523836 7.933497 11.964013 8.802591 29 C 6.573456 8.959975 8.561939 12.989260 9.579000 30 C 5.857899 8.163554 7.951050 12.770467 9.098779 31 C 4.511489 6.796383 6.590361 11.510476 7.759174 32 H 6.999314 8.379797 7.594840 9.904415 7.869803 33 H 5.574720 7.342939 7.138022 11.539157 8.119569 34 H 2.480451 4.237810 3.232628 7.154230 3.845237 35 H 2.115059 4.248112 4.326784 9.799360 5.695593 36 H 3.488305 1.080462 2.219178 6.601130 2.938390 37 H 4.833631 2.704775 2.726217 4.579315 2.163826 38 H 6.867086 5.047962 4.643120 2.673708 3.409277 39 H 6.177887 5.896216 4.631230 2.673682 3.409670 40 H 3.770782 4.056243 2.687043 4.589473 2.152481 41 H 4.909555 7.162300 6.327702 9.882069 6.983366 42 H 7.638398 10.027211 9.640315 14.016149 10.652889 43 H 6.498119 8.707826 8.640203 13.646904 9.860425 44 H 3.162359 4.798907 4.750808 9.714074 5.903525 45 H 2.607522 3.903076 3.488882 7.996027 4.393557 46 H 2.768292 4.829805 4.180800 8.529006 5.057250 47 H 2.707167 4.544804 4.403514 9.391836 5.563696 48 H 3.437383 5.731940 5.397292 10.204049 6.504131 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789334 2.428554 1.403553 0.000000 25 C 2.415290 2.789596 2.413223 1.384703 0.000000 26 C 8.075929 9.124842 9.075576 7.947213 6.724139 27 C 8.776392 9.696661 9.451281 8.209801 7.108814 28 C 10.157974 11.082244 10.818681 9.559127 8.479630 29 C 10.894557 11.917237 11.782231 10.580745 9.421860 30 C 10.347263 11.465951 11.491953 10.386395 9.142597 31 C 8.985390 10.124482 10.206286 9.149691 7.876339 32 H 8.827466 9.375405 9.051586 8.116907 7.486051 33 H 9.151910 10.191622 10.321563 9.421319 8.290232 34 H 5.205036 6.091400 5.910887 4.757025 3.562257 35 H 6.809663 8.078408 8.404422 7.536248 6.159150 36 H 2.898324 4.226700 5.275134 5.303207 4.311995 37 H 1.085367 2.131074 3.391090 3.874604 3.404302 38 H 2.145926 1.084651 2.159881 3.410870 3.874231 39 H 3.874127 3.411149 2.158712 1.084805 2.147336 40 H 3.397392 3.874096 3.396904 2.142052 1.084525 41 H 8.358294 9.165033 8.786574 7.490422 6.489492 42 H 11.973912 12.987653 12.826954 11.606540 10.467830 43 H 11.058970 12.229071 12.340441 11.284080 10.009163 44 H 6.899052 8.072081 8.387066 7.593682 6.335277 45 H 5.410027 6.477712 6.702471 5.914837 4.725227 46 H 6.401380 7.383302 7.271408 6.124387 4.903955 47 H 6.739525 7.889135 8.058776 7.110578 5.812434 48 H 7.804681 8.902017 8.906257 7.796453 6.521641 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386518 0.000000 29 C 2.829114 2.432021 1.386583 0.000000 30 C 2.446452 2.789036 2.382190 1.390807 0.000000 31 C 1.395499 2.379771 2.720490 2.394633 1.385363 32 H 5.245769 5.129957 5.753150 6.428576 6.515456 33 H 3.250180 3.993298 4.377553 4.170203 3.448730 34 H 3.190400 3.605433 4.991184 5.875298 5.632375 35 H 2.738339 4.010230 4.962098 5.021760 4.076592 36 H 7.258640 8.306758 9.587369 9.987653 9.142061 37 H 8.387859 9.225536 10.589775 11.211391 10.541554 38 H 10.113593 10.730879 12.117358 12.921154 12.422869 39 H 8.164008 8.243587 9.544599 10.661050 10.607345 40 H 5.881442 6.149069 7.502808 8.499119 8.314066 41 H 2.149368 1.082540 2.147438 3.406406 3.871446 42 H 3.912630 3.407841 2.148998 1.083724 2.163940 43 H 3.413117 3.872415 3.379951 2.163981 1.083937 44 H 2.843593 4.113113 5.073761 5.136418 4.184803 45 H 3.455349 4.439048 5.669930 6.125161 5.455024 46 H 3.358322 3.688259 4.795658 5.524121 5.311466 47 H 4.011497 4.717019 5.645031 5.992584 5.456823 48 H 2.671022 3.160390 3.926328 4.285437 3.935047 31 32 33 34 35 31 C 0.000000 32 H 5.955973 0.000000 33 H 2.914977 4.162252 0.000000 34 H 4.430101 5.242437 5.167371 0.000000 35 H 2.811770 7.065772 4.510947 3.499644 0.000000 36 H 7.778357 9.215994 8.199419 5.278309 5.188208 37 H 9.161229 9.315434 9.277385 5.754127 6.830957 38 H 11.067101 10.219867 11.033984 7.128121 8.952138 39 H 9.443676 8.091637 9.747182 5.015121 8.070406 40 H 7.103344 6.921662 7.697450 2.717959 5.607765 41 H 3.369302 4.923568 4.663894 3.168605 4.496011 42 H 3.388646 7.124555 4.931802 6.929116 6.027462 43 H 2.136632 7.263880 3.785847 6.553424 4.554850 44 H 2.917886 5.169846 2.585101 3.583353 2.490194 45 H 4.139839 4.684470 3.745911 2.452377 3.193706 46 H 4.316532 7.396875 6.334692 2.595540 3.060789 47 H 4.470453 8.579931 6.723970 3.866357 2.512192 48 H 3.142344 7.650344 5.715878 3.690647 2.476003 36 37 38 39 40 36 H 0.000000 37 H 2.232309 0.000000 38 H 4.672490 2.455053 0.000000 39 H 6.326096 4.959377 4.306414 0.000000 40 H 4.797701 4.301268 4.958739 2.472177 0.000000 41 H 8.237732 8.918563 10.222029 7.419348 5.479615 42 H 11.050364 12.294124 13.996152 11.648244 9.526890 43 H 9.632716 11.168273 13.152860 11.559352 9.226576 44 H 5.658135 6.924716 8.894899 8.115341 5.879881 45 H 4.795233 5.593290 7.335579 6.439681 4.345021 46 H 5.854825 6.833445 8.402261 6.358453 4.044716 47 H 5.454084 6.915184 8.807132 7.538896 5.181416 48 H 6.740187 8.084721 9.888083 8.063843 5.691781 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954917 2.522306 0.000000 44 H 4.583314 6.141549 4.650200 0.000000 45 H 4.487937 7.182035 6.123737 1.771769 0.000000 46 H 3.498876 6.486237 6.157544 4.702635 4.368838 47 H 4.866156 6.911259 6.055611 4.824828 4.893985 48 H 3.483969 5.187186 4.658960 4.424964 4.774152 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772245 1.770125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402259 0.0702693 0.0646820 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5656207852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000534 0.000206 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2031 60. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904175 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008761 0.000000592 -0.000064370 2 9 0.000007640 0.000016670 0.000007632 3 9 -0.000000892 -0.000001251 -0.000002936 4 8 -0.000052556 -0.000056950 0.000070136 5 7 -0.000121147 0.000170312 0.000094171 6 7 0.000031375 -0.000063545 -0.000116091 7 7 0.000006680 -0.000008383 -0.000011380 8 7 0.000000372 0.000029605 0.000026458 9 7 0.030570511 -0.020908564 0.029135503 10 6 0.000004153 -0.000009404 -0.000019227 11 6 -0.000010080 0.000015554 0.000013770 12 6 0.000009524 -0.000054284 -0.000059483 13 6 0.000019561 -0.000021544 0.000001709 14 6 -0.000038077 0.000017107 -0.000087879 15 6 -0.000015015 0.000004615 0.000001320 16 6 -0.000050084 0.000043170 -0.000011157 17 6 0.000051464 -0.000023705 0.000001109 18 6 -0.000076082 0.000024502 -0.000009699 19 6 -0.029734428 0.020342044 -0.028346421 20 6 0.000133487 -0.000082212 0.000115455 21 6 -0.000088628 0.000096113 -0.000228739 22 6 0.000598264 -0.000235315 -0.000198801 23 6 -0.001012733 0.000697474 -0.000984518 24 6 -0.000122581 -0.000091319 0.000661586 25 6 -0.000219281 0.000118516 -0.000070562 26 6 0.000117870 0.000010956 0.000016493 27 6 -0.000026630 -0.000039227 -0.000017338 28 6 -0.000005567 -0.000000246 -0.000000014 29 6 -0.000001593 -0.000001338 -0.000001082 30 6 -0.000005386 -0.000001662 0.000000137 31 6 0.000015380 0.000019453 0.000005459 32 1 -0.000000219 0.000001812 0.000000075 33 1 -0.000007382 0.000006946 0.000017294 34 1 -0.000006147 0.000002536 0.000015546 35 1 0.000009489 0.000015742 -0.000000628 36 1 0.000007656 0.000000559 -0.000000524 37 1 -0.000019117 0.000014415 -0.000017644 38 1 0.000001573 -0.000004742 0.000023938 39 1 0.000023420 -0.000009159 -0.000005443 40 1 -0.000018124 0.000011179 -0.000014993 41 1 0.000001359 0.000004322 0.000001889 42 1 -0.000003567 -0.000001092 -0.000000720 43 1 -0.000001483 0.000001499 0.000001089 44 1 -0.000068125 -0.000105665 0.000045524 45 1 0.000106944 0.000056762 0.000012703 46 1 -0.000003962 -0.000003866 0.000004998 47 1 -0.000004646 0.000003529 -0.000001400 48 1 0.000005568 -0.000002512 -0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.030570511 RMS 0.005480902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122152 RMS 0.002924056 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 -- RFO/linear search Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314963 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56959 0.00000 0.00000 0.00000 0.00000 2.56959 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66527 -0.00000 0.00000 -0.00000 -0.00000 2.66527 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R9 2.73353 0.00000 0.00000 0.00000 0.00000 2.73353 R10 2.50690 0.00000 0.00000 0.00000 0.00000 2.50690 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04448 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93021 -0.00000 0.00000 -0.00000 -0.00000 2.93021 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R51 2.04834 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85552 -0.00001 0.00000 -0.00001 -0.00001 1.85550 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12237 0.00001 0.00000 0.00001 0.00001 2.12238 A5 2.24098 -0.00001 0.00000 -0.00001 -0.00001 2.24097 A6 1.77560 0.00000 0.00000 0.00000 0.00000 1.77560 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A11 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13651 -0.00001 0.00000 -0.00001 -0.00001 2.13651 A14 2.21399 0.00000 0.00000 0.00001 0.00001 2.21400 A15 1.96446 0.00001 0.00000 0.00001 0.00001 1.96447 A16 1.88060 -0.00001 0.00000 -0.00001 -0.00001 1.88058 A17 1.88258 0.00001 0.00000 0.00002 0.00002 1.88260 A18 1.93318 0.00000 0.00000 0.00000 0.00000 1.93318 A19 1.90894 -0.00001 0.00000 -0.00001 -0.00001 1.90893 A20 1.89203 -0.00000 0.00000 -0.00000 -0.00000 1.89203 A21 1.91499 0.00000 0.00000 0.00000 0.00000 1.91499 A22 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A23 1.86500 -0.00000 0.00000 -0.00000 -0.00000 1.86500 A24 1.90536 -0.00001 0.00000 -0.00001 -0.00001 1.90535 A25 1.92158 0.00001 0.00000 0.00001 0.00001 1.92159 A26 1.92996 0.00000 0.00000 0.00001 0.00001 1.92996 A27 1.93910 0.00001 0.00000 0.00001 0.00001 1.93910 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A33 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88842 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98741 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08857 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09684 0.00006 0.00000 0.00006 0.00006 2.09690 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09176 A66 2.10477 -0.00000 0.00000 -0.00000 -0.00000 2.10477 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08983 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.15065 0.00000 0.00000 0.00000 0.00000 2.15065 A84 3.14149 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.13790 -0.00001 0.00000 -0.00001 -0.00001 3.13789 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D5 1.24446 -0.00001 0.00000 -0.00001 -0.00001 1.24444 D6 -0.85621 0.00000 0.00000 0.00000 0.00000 -0.85621 D7 -2.95579 -0.00000 0.00000 -0.00000 -0.00000 -2.95579 D8 0.00845 0.00001 0.00000 0.00001 0.00001 0.00846 D9 3.05384 -0.00004 0.00000 -0.00004 -0.00004 3.05379 D10 -0.01040 -0.00001 0.00000 -0.00001 -0.00001 -0.01041 D11 -3.13418 -0.00001 0.00000 -0.00001 -0.00001 -3.13419 D12 -3.04741 0.00004 0.00000 0.00005 0.00005 -3.04737 D13 0.11199 0.00004 0.00000 0.00005 0.00005 0.11204 D14 -1.40891 0.00009 0.00000 0.00010 0.00010 -1.40881 D15 2.73777 0.00010 0.00000 0.00010 0.00010 2.73788 D16 0.69855 0.00010 0.00000 0.00010 0.00010 0.69865 D17 1.61705 0.00004 0.00000 0.00004 0.00004 1.61709 D18 -0.51945 0.00004 0.00000 0.00005 0.00005 -0.51941 D19 -2.55868 0.00004 0.00000 0.00005 0.00005 -2.55863 D20 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D21 3.12790 -0.00000 0.00000 -0.00000 -0.00000 3.12790 D22 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D23 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D24 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D25 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D26 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D27 3.14063 0.00001 0.00000 0.00001 0.00001 3.14064 D28 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D29 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D30 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0.00003 0.21812 D68 -2.92746 0.00002 0.00000 0.00002 0.00002 -2.92743 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.11556 0.00000 0.00000 0.00000 0.00000 3.11556 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00836 -0.00000 0.00000 -0.00000 -0.00000 3.00836 D74 -0.13397 -0.00000 0.00000 -0.00000 -0.00000 -0.13398 D75 -0.14248 0.00000 0.00000 0.00000 0.00000 -0.14248 D76 2.99837 -0.00000 0.00000 -0.00000 -0.00000 2.99837 D77 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.01582 0.00000 0.00000 0.00000 0.00000 -0.01582 D79 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D82 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D94 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11671 -0.00001 0.00000 -0.00001 -0.00001 -3.11672 D102 0.02233 -0.00001 0.00000 -0.00001 -0.00001 0.02232 D103 -0.00558 -0.00000 0.00000 -0.00000 -0.00000 -0.00558 D104 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D105 -0.00012 0.00002 0.00000 0.00002 0.00002 -0.00011 D106 3.11659 0.00001 0.00000 0.00001 0.00001 3.11659 D107 -3.11066 0.00001 0.00000 0.00001 0.00001 -3.11064 D108 0.00605 0.00000 0.00000 0.00000 0.00000 0.00606 D109 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D110 0.00131 0.00000 0.00000 0.00000 0.00000 0.00132 D111 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D112 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D113 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D114 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D115 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D118 3.13384 -0.00000 0.00000 -0.00001 -0.00001 3.13384 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D121 3.11503 -0.00001 0.00000 -0.00001 -0.00001 3.11502 D122 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D123 -0.02143 -0.00001 0.00000 -0.00001 -0.00001 -0.02143 D124 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031499 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.280027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898855 8.114025 6.741745 2 9 0 -1.876057 10.888178 2.943745 3 9 0 2.409589 9.400645 -0.036807 4 8 0 1.161054 8.355232 4.470045 5 7 0 1.094949 11.269436 4.970721 6 7 0 2.336559 11.025055 5.465580 7 7 0 2.341923 12.886778 4.155521 8 7 0 -0.470104 7.313243 6.522843 9 7 0 3.590436 3.986301 12.072465 10 6 0 3.035734 12.025731 4.946299 11 6 0 1.123610 12.371055 4.192544 12 6 0 -0.002864 10.353773 5.191625 13 6 0 0.022651 9.148351 4.216600 14 6 0 -1.280930 8.306739 4.406671 15 6 0 -1.282756 7.081351 3.493513 16 6 0 -1.426241 7.885623 5.839194 17 6 0 -2.154433 7.391104 8.103664 18 6 0 -0.859589 7.028440 7.814707 19 6 0 2.827577 4.508176 11.344799 20 6 0 0.083381 6.384695 8.730337 21 6 0 -0.219537 6.223144 10.092080 22 6 0 0.673258 5.608626 10.951832 23 6 0 1.904152 5.139629 10.464158 24 6 0 2.219980 5.298219 9.106107 25 6 0 1.317299 5.913564 8.255064 26 6 0 0.137556 9.638767 2.782765 27 6 0 1.234121 9.282581 1.995780 28 6 0 1.339259 9.762181 0.699107 29 6 0 0.388652 10.598001 0.133101 30 6 0 -0.706473 10.964741 0.908053 31 6 0 -0.809253 10.484574 2.203471 32 1 0 4.090354 12.139305 5.157335 33 1 0 0.240968 12.755524 3.698961 34 1 0 0.999253 7.908061 5.320636 35 1 0 -2.131397 8.945615 4.150209 36 1 0 -2.706041 7.260842 9.023530 37 1 0 -1.160584 6.590802 10.488693 38 1 0 0.429463 5.491265 12.002206 39 1 0 3.169996 4.936062 8.727767 40 1 0 1.559481 6.030531 7.204409 41 1 0 1.999564 8.634476 2.403151 42 1 0 0.506235 10.952851 -0.884108 43 1 0 -1.477949 11.621262 0.522403 44 1 0 -0.932433 10.917029 5.086577 45 1 0 0.065767 9.990025 6.219459 46 1 0 -0.411510 6.454485 3.697787 47 1 0 -2.183721 6.484220 3.650332 48 1 0 -1.251452 7.382695 2.443285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813195 0.000000 3 F 8.705386 5.428002 0.000000 4 O 4.658505 4.239039 4.792019 0.000000 5 N 5.389212 3.616748 5.504180 2.957639 0.000000 6 N 6.124725 4.911672 5.737622 3.082346 1.358751 7 N 7.545427 4.822256 5.452827 4.693429 2.198929 8 N 2.566711 5.250410 7.461829 2.821418 4.528789 9 N 9.357649 12.682744 13.317057 9.098695 10.474077 10 C 7.331059 5.424937 5.666965 4.148953 2.083081 11 C 6.387563 3.571614 5.325833 4.025574 1.349054 12 C 3.975690 2.974459 5.836514 2.422716 1.446523 13 C 3.997673 2.872673 4.883912 1.410402 2.493496 14 C 2.847348 3.026244 5.878865 2.443288 3.839339 15 C 3.772162 3.891809 5.610320 2.923798 5.037427 16 C 1.742228 4.195390 7.178877 2.964659 4.308228 17 C 1.712192 6.239534 9.546508 5.012503 5.951073 18 C 2.547224 6.297385 8.829562 4.126760 5.467589 19 C 8.184270 11.550165 12.395642 8.052291 9.452275 20 C 3.979801 7.589823 9.558767 4.816066 6.246493 21 C 4.688168 8.695131 10.936324 6.169207 7.308984 22 C 6.063154 9.924824 11.753486 7.056582 8.245985 23 C 6.765520 10.192762 11.343808 6.842637 8.270864 24 C 6.302495 9.273611 10.022910 5.653293 7.350003 25 C 4.990803 7.946975 9.061344 4.506942 6.286629 26 C 5.217102 2.375201 3.628887 2.354128 2.891856 27 C 6.400875 3.626263 2.350973 2.643350 3.580116 28 C 7.562507 4.079770 1.348289 4.028801 4.536319 29 C 7.787940 3.621163 2.355147 4.943248 4.934800 30 C 6.853107 2.349006 3.612340 4.794265 4.454574 31 C 5.530088 1.359769 4.068746 3.681517 3.449589 32 H 8.219627 6.485627 6.107728 4.834498 3.124732 33 H 6.376561 2.922179 5.469379 4.561107 2.134271 34 H 4.154180 4.774737 5.737513 0.974499 3.380893 35 H 2.827825 2.300936 6.193440 3.360220 4.059888 36 H 2.443694 7.128129 10.622530 6.073413 6.851394 37 H 4.402433 8.712381 11.464184 6.687850 7.577932 38 H 6.754926 10.793416 12.811792 8.091415 9.125345 39 H 7.132649 9.713148 9.865520 5.818485 7.650676 40 H 4.942850 7.317985 8.032158 3.611056 5.714129 41 H 6.564204 4.515734 2.590084 2.247916 3.788635 42 H 8.820839 4.509096 2.598080 5.986933 5.892863 43 H 7.280103 2.561015 4.511852 5.763260 5.150836 44 H 3.803055 2.341578 6.302190 3.365354 2.061041 45 H 3.546990 3.912501 6.706843 2.632993 2.062876 46 H 4.266924 4.729811 5.530429 2.584991 5.203223 47 H 3.567144 4.470880 6.572597 3.919202 5.949067 48 H 4.661066 3.595691 4.860679 3.297540 5.196179 6 7 8 9 10 6 N 0.000000 7 N 2.276465 0.000000 8 N 4.772076 6.676525 0.000000 9 N 9.734845 11.977282 7.639034 0.000000 10 C 1.326594 1.359450 6.081442 10.757434 0.000000 11 C 2.214404 1.323490 5.792381 11.767859 2.084134 12 C 2.449198 3.603838 3.351906 10.040043 3.476882 13 C 3.230502 4.399839 2.988174 10.054376 4.229710 14 C 4.647231 5.845074 2.474400 10.057872 5.723259 15 C 5.704497 6.876011 3.144999 10.340491 6.723603 16 C 4.914701 6.484239 1.307362 8.900867 6.151990 17 C 6.350914 8.124499 2.311282 7.768371 7.641110 18 C 5.630871 7.613111 1.379031 6.869195 6.955159 19 C 8.790679 11.050907 6.480306 1.176353 9.874096 20 C 6.104785 8.264807 2.457962 5.405696 7.406526 21 C 7.141182 9.284817 3.740395 4.841621 8.411057 22 C 7.886903 10.096820 4.881489 3.521035 9.100932 23 C 7.733757 10.000442 5.088777 2.600072 8.896384 24 C 6.787023 9.061424 4.239118 3.521159 7.951659 25 C 5.911637 8.153638 2.855608 4.842938 7.159576 26 C 3.735626 4.158517 4.445840 11.409263 4.333349 27 C 4.036223 4.345335 5.222736 11.625076 4.413190 28 C 5.030778 4.766051 6.571681 12.953065 5.102973 29 C 5.693158 5.023309 7.235737 14.018360 5.675591 30 C 5.480395 4.851082 6.701878 13.849410 5.606893 31 C 4.563947 4.417125 5.369296 12.608801 4.968119 32 H 2.100562 2.149269 6.778883 10.702356 1.081507 33 H 3.241445 2.153993 6.172386 12.579101 3.146294 34 H 3.394857 5.286575 1.989502 8.226885 4.608969 35 H 5.100677 5.961827 3.324744 10.958847 6.067958 36 H 7.228840 8.990584 3.354936 7.724263 8.502703 37 H 7.558060 9.592493 4.089823 5.644816 8.824153 38 H 8.774243 10.950871 5.843993 3.501658 9.963821 39 H 6.957896 9.208964 4.874732 3.502260 8.036227 40 H 5.345339 7.544273 2.495816 5.656998 6.574253 41 H 3.899604 4.611950 4.981644 10.845831 4.363699 42 H 6.608618 5.701551 8.310409 15.030566 6.445393 43 H 6.272234 5.421484 7.455203 14.743985 6.333070 44 H 3.292662 3.932961 3.906902 10.830234 4.122529 45 H 2.606937 4.222784 2.746699 9.095365 3.819129 46 H 5.618459 7.011797 2.953276 9.604309 6.669412 47 H 6.659373 7.856807 3.446024 10.512508 7.722085 48 H 5.939266 6.792571 4.154290 11.300464 6.797266 11 12 13 14 15 11 C 0.000000 12 C 2.517247 0.000000 13 C 3.405659 1.550603 0.000000 14 C 4.727190 2.537707 1.563253 0.000000 15 C 5.853222 3.902622 2.549398 1.528213 0.000000 16 C 5.415930 2.921834 2.515270 1.500192 2.483880 17 C 7.130382 4.678315 4.789246 3.907576 4.702048 18 C 6.752532 4.321155 4.268343 3.664190 4.342187 19 C 10.764903 8.946729 8.956007 8.913278 9.228150 20 C 7.583545 5.318224 5.292949 4.924397 5.456738 21 C 8.625856 6.412761 6.567858 6.147504 6.738549 22 C 9.571899 7.493567 7.636510 7.344235 7.849931 23 C 9.603953 7.656605 7.657798 7.541119 7.906741 24 C 8.681598 6.769256 6.599928 6.587280 6.852002 25 C 7.631565 5.553642 5.333775 5.223812 5.549448 26 C 3.228804 2.516657 1.519734 2.534457 3.010452 27 C 3.791656 3.590406 2.533322 3.618031 3.663780 28 C 4.365413 4.725886 3.805654 4.767571 4.676593 29 C 4.490318 5.079528 4.348610 5.128429 5.143228 30 C 4.014325 4.383759 3.844135 4.431174 4.700789 31 C 3.354278 3.097812 2.555434 3.133614 3.670196 32 H 3.128274 4.465840 5.135854 6.640990 7.564490 33 H 1.081895 2.838293 3.650659 4.754862 5.878791 34 H 4.605038 2.646203 1.926387 2.488676 3.037991 35 H 4.725516 2.756467 2.164586 1.094180 2.151028 36 H 8.007430 5.617551 5.840807 4.943706 5.713059 37 H 8.847054 6.599939 6.876064 6.320595 7.013423 38 H 10.430925 8.379434 8.611356 8.279160 8.823714 39 H 8.946232 7.205757 6.928188 7.060034 7.199075 40 H 7.033034 5.018231 4.583628 4.590903 4.790958 41 H 4.234531 3.839439 2.731456 3.857868 3.791399 42 H 5.307056 6.126386 5.432062 6.179661 6.111674 43 H 4.560726 5.058066 4.691927 5.110031 5.429216 44 H 2.672227 1.091967 2.190267 2.719805 4.168094 45 H 3.301019 1.092459 2.172952 2.816602 4.208287 46 H 6.132469 4.195592 2.777513 2.165468 1.092592 47 H 6.774014 4.701613 3.505187 2.169944 1.092198 48 H 5.795219 4.235523 2.808118 2.170163 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429534 0.000000 18 C 2.226772 1.375370 0.000000 19 C 7.733939 6.605805 5.692844 0.000000 20 C 3.590328 2.532467 1.463550 4.229343 0.000000 21 C 4.723030 3.010275 2.498919 3.714206 1.404351 22 C 5.977598 4.391483 3.769223 2.450817 2.425958 23 C 6.326318 5.207032 4.269128 1.423719 2.805625 24 C 5.537356 4.951823 3.761000 2.450527 2.426250 25 C 4.153608 3.776105 2.485096 3.715174 1.403711 26 C 3.854962 6.214271 5.755741 10.337678 6.779788 27 C 4.878612 7.236452 6.582150 10.617825 7.421335 28 C 6.131065 8.523811 7.933477 11.964549 8.802574 29 C 6.573456 8.959986 8.561948 12.989862 9.579019 30 C 5.857916 8.163595 7.951087 12.771155 9.098836 31 C 4.511508 6.796421 6.590400 11.511201 7.759239 32 H 6.999397 8.379954 7.595032 9.905223 7.870052 33 H 5.574596 7.342776 7.137933 11.539850 8.119547 34 H 2.480409 4.237714 3.232556 7.154895 3.845195 35 H 2.115064 4.248158 4.326847 9.800225 5.695711 36 H 3.488300 1.080460 2.219154 6.601998 2.938447 37 H 4.833733 2.704919 2.726229 4.579921 2.163733 38 H 6.867264 5.048222 4.643243 2.673873 3.409269 39 H 6.178120 5.896294 4.631337 2.673798 3.409654 40 H 3.770904 4.056227 2.687040 4.590040 2.152385 41 H 4.909513 7.162228 6.327642 9.882562 6.983306 42 H 7.638399 10.027225 9.640325 14.016727 10.652906 43 H 6.498149 8.707892 8.640260 13.647630 9.860505 44 H 3.162230 4.798776 4.750698 9.714753 5.903467 45 H 2.607527 3.903063 3.488852 7.996710 4.393543 46 H 2.768296 4.829782 4.180817 8.529748 5.057307 47 H 2.707180 4.544828 4.403581 9.392693 5.563822 48 H 3.437395 5.731957 5.397336 10.204817 6.504215 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789063 2.428045 1.403282 0.000000 25 C 2.415023 2.789325 2.413186 1.384831 0.000000 26 C 8.075895 9.124837 9.075621 7.947420 6.724208 27 C 8.776295 9.696565 9.451265 8.209982 7.108855 28 C 10.157883 11.082146 10.818656 9.559304 8.479671 29 C 10.894519 11.917206 11.782245 10.580940 9.421922 30 C 10.347280 11.465998 11.492016 10.386611 9.142680 31 C 8.985416 10.124550 10.206368 9.149913 7.876429 32 H 8.827674 9.375634 9.051923 8.117361 7.486361 33 H 9.151832 10.191622 10.321624 9.421524 8.290294 34 H 5.204908 6.091308 5.910911 4.757230 3.562308 35 H 6.809764 8.078592 8.404590 7.536505 6.159275 36 H 2.898502 4.227035 5.275304 5.303243 4.311956 37 H 1.085377 2.131230 3.391034 3.874342 3.404064 38 H 2.146027 1.084664 2.159618 3.410368 3.873973 39 H 3.873870 3.410646 2.158438 1.084818 2.147428 40 H 3.397153 3.873832 3.396832 2.142194 1.084531 41 H 8.358143 9.164867 8.786517 7.490581 6.489509 42 H 11.973871 12.987613 12.826958 11.606730 10.467889 43 H 11.059023 12.229164 12.340529 11.284304 10.009259 44 H 6.898974 8.072088 8.387070 7.593771 6.335240 45 H 5.409989 6.477735 6.702497 5.914931 4.725204 46 H 6.401356 7.383317 7.271514 6.124673 4.904095 47 H 6.739607 7.889290 8.058961 7.110883 5.812602 48 H 7.804708 8.902089 8.906379 7.796735 6.521779 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386518 0.000000 29 C 2.829117 2.432020 1.386583 0.000000 30 C 2.446454 2.789035 2.382190 1.390808 0.000000 31 C 1.395500 2.379769 2.720490 2.394634 1.385363 32 H 5.245558 5.129753 5.752829 6.428152 6.515025 33 H 3.250275 3.993559 4.377839 4.170381 3.448727 34 H 3.190400 3.605432 4.991183 5.875299 5.632378 35 H 2.738341 4.010214 4.962090 5.021770 4.076622 36 H 7.258631 8.306719 9.587345 9.987667 9.142106 37 H 8.387883 9.225500 10.589753 11.211425 10.541642 38 H 10.113608 10.730802 12.117282 12.921149 12.422944 39 H 8.164200 8.243754 9.544758 10.661225 10.607540 40 H 5.881510 6.149106 7.502844 8.499177 8.314149 41 H 2.149367 1.082541 2.147438 3.406405 3.871445 42 H 3.912633 3.407840 2.148998 1.083724 2.163941 43 H 3.413119 3.872414 3.379950 2.163982 1.083938 44 H 2.843656 4.113199 5.073870 5.136533 4.184901 45 H 3.455344 4.439031 5.669920 6.125165 5.455040 46 H 3.358331 3.688232 4.795636 5.524126 5.311499 47 H 4.011504 4.716992 5.645011 5.992597 5.456869 48 H 2.671039 3.160364 3.926308 4.285450 3.935097 31 32 33 34 35 31 C 0.000000 32 H 5.955636 0.000000 33 H 2.914905 4.162253 0.000000 34 H 4.430105 5.242614 5.167468 0.000000 35 H 2.811805 7.065702 4.510781 3.499626 0.000000 36 H 7.778397 9.216173 8.199233 5.278211 5.188250 37 H 9.161321 9.315664 9.277316 5.754031 6.831106 38 H 11.067193 10.220119 11.033987 7.128039 8.952341 39 H 9.443879 8.092080 9.747414 5.015321 8.070646 40 H 7.103434 6.921918 7.697543 2.718009 5.607890 41 H 3.369301 4.923491 4.664207 3.168599 4.495982 42 H 3.388648 7.124087 4.931990 6.929117 6.027474 43 H 2.136633 7.263398 3.785729 6.553429 4.554894 44 H 2.917960 5.169850 2.585036 3.583306 2.490136 45 H 4.139855 4.684529 3.745877 2.452316 3.193762 46 H 4.316572 7.396907 6.334731 2.595530 3.060788 47 H 4.470503 8.579922 6.723893 3.866337 2.512186 48 H 3.142404 7.650248 5.715884 3.690641 2.476006 36 37 38 39 40 36 H 0.000000 37 H 2.232508 0.000000 38 H 4.672825 2.455189 0.000000 39 H 6.326127 4.959128 4.305894 0.000000 40 H 4.797660 4.301067 4.958489 2.472295 0.000000 41 H 8.237658 8.918471 10.221881 7.419497 5.479624 42 H 11.050382 12.294159 13.996139 11.648413 9.526944 43 H 9.632789 11.168401 13.152983 11.559554 9.226670 44 H 5.658002 6.924677 8.894920 8.115427 5.879856 45 H 4.795223 5.593300 7.335617 6.439751 4.344985 46 H 5.854795 6.833455 8.402286 6.358734 4.044866 47 H 5.454101 6.915298 8.807298 7.539193 5.181588 48 H 6.740200 8.084797 9.888173 8.064114 5.691923 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954917 2.522307 0.000000 44 H 4.583387 6.141671 4.650292 0.000000 45 H 4.487905 7.182041 6.123760 1.771768 0.000000 46 H 3.498816 6.486240 6.157592 4.702595 4.368829 47 H 4.866101 6.911272 6.055680 4.824761 4.894004 48 H 3.483916 5.187198 4.659028 4.424961 4.774173 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400727 0.0702184 0.0646297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6874138725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000517 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2762 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3099 1574. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28978806 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007656 -0.000031210 0.000013244 2 9 0.000008376 0.000014507 0.000009115 3 9 -0.000003550 -0.000000529 -0.000000702 4 8 -0.000060153 -0.000063274 0.000081448 5 7 -0.000121891 0.000168091 0.000093957 6 7 0.000033583 -0.000064605 -0.000115218 7 7 0.000002512 -0.000010000 -0.000011286 8 7 0.000012048 0.000022707 0.000002207 9 7 -0.010058025 0.006883119 -0.009592171 10 6 0.000003372 -0.000011524 -0.000017699 11 6 -0.000009791 0.000018796 0.000011998 12 6 0.000011825 -0.000050323 -0.000059829 13 6 0.000029216 -0.000014499 0.000002028 14 6 -0.000040088 0.000022423 -0.000092175 15 6 -0.000017009 -0.000004600 0.000005479 16 6 0.000018089 0.000008355 0.000012701 17 6 -0.000016052 0.000005324 0.000000438 18 6 0.000025479 -0.000011982 0.000002465 19 6 0.009791012 -0.006695720 0.009329117 20 6 -0.000041747 0.000028193 -0.000037243 21 6 0.000031261 -0.000033014 0.000075250 22 6 -0.000193120 0.000078358 0.000065559 23 6 0.000336291 -0.000230013 0.000323021 24 6 0.000042786 0.000030277 -0.000218843 25 6 0.000074634 -0.000036100 0.000023466 26 6 0.000114513 0.000009972 0.000012772 27 6 -0.000025804 -0.000040903 -0.000015635 28 6 -0.000002650 -0.000001211 -0.000001149 29 6 -0.000003040 -0.000000876 -0.000000142 30 6 -0.000004210 -0.000002150 -0.000000165 31 6 0.000014782 0.000020314 0.000005740 32 1 -0.000000517 0.000001552 0.000000193 33 1 -0.000007506 0.000007018 0.000017134 34 1 0.000006073 0.000010472 0.000001040 35 1 0.000009330 0.000015325 0.000001536 36 1 0.000000728 0.000003421 0.000003352 37 1 0.000009290 -0.000005209 0.000007020 38 1 0.000003728 0.000002032 -0.000007729 39 1 -0.000006114 0.000002431 -0.000000191 40 1 0.000006950 -0.000004427 0.000004237 41 1 0.000001411 0.000004561 0.000000708 42 1 -0.000003671 -0.000001122 -0.000000491 43 1 -0.000001390 0.000001307 0.000001383 44 1 -0.000068231 -0.000105451 0.000045640 45 1 0.000108509 0.000059423 0.000013859 46 1 -0.000004586 -0.000003127 0.000004796 47 1 -0.000003712 0.000003072 -0.000002821 48 1 0.000004718 0.000000818 0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058025 RMS 0.001804369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510764 RMS 0.000962769 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 Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316532 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56959 0.00000 0.00000 0.00000 0.00000 2.56959 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54789 R5 2.66527 0.00000 0.00000 0.00000 0.00000 2.66528 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56767 R8 2.54934 0.00000 0.00000 0.00000 0.00000 2.54935 R9 2.73353 -0.00000 0.00000 -0.00001 -0.00001 2.73352 R10 2.50690 0.00000 0.00000 0.00000 0.00000 2.50690 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93021 0.00000 0.00000 0.00001 0.00001 2.93022 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06352 R20 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63711 -0.00000 0.00000 -0.00001 -0.00001 2.63711 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85550 0.00000 0.00000 0.00000 0.00000 1.85550 A3 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A4 2.12238 0.00001 0.00000 0.00003 0.00003 2.12240 A5 2.24097 -0.00001 0.00000 -0.00005 -0.00005 2.24092 A6 1.77560 -0.00000 0.00000 -0.00001 -0.00001 1.77560 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13651 -0.00001 0.00000 -0.00002 -0.00002 2.13649 A14 2.21400 0.00001 0.00000 0.00002 0.00002 2.21401 A15 1.96447 0.00000 0.00000 0.00001 0.00001 1.96448 A16 1.88058 -0.00001 0.00000 -0.00004 -0.00004 1.88055 A17 1.88260 0.00001 0.00000 0.00004 0.00004 1.88264 A18 1.93318 0.00000 0.00000 0.00000 0.00000 1.93319 A19 1.90893 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A20 1.89203 -0.00000 0.00000 -0.00001 -0.00001 1.89202 A21 1.91499 0.00000 0.00000 0.00000 0.00000 1.91499 A22 1.92674 0.00000 0.00000 0.00001 0.00001 1.92675 A23 1.86500 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A24 1.90535 -0.00001 0.00000 -0.00002 -0.00002 1.90533 A25 1.92159 0.00001 0.00000 0.00003 0.00003 1.92162 A26 1.92996 -0.00001 0.00000 -0.00002 -0.00002 1.92994 A27 1.93910 0.00000 0.00000 0.00001 0.00001 1.93911 A28 1.92623 0.00001 0.00000 0.00002 0.00002 1.92625 A29 1.88106 -0.00000 0.00000 -0.00001 -0.00001 1.88104 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88842 0.00000 0.00000 0.00000 0.00000 1.88842 A39 1.98741 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00003 -0.00003 3.11499 D122 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D123 -0.02143 -0.00001 0.00000 -0.00002 -0.00002 -0.02146 D124 -3.13847 0.00000 0.00000 0.00001 0.00001 -3.13846 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031896 0.000006 NO RMS Displacement 0.003165 0.000004 NO Predicted change in Energy=-8.256305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898263 8.113476 6.742367 2 9 0 -1.875578 10.888133 2.944657 3 9 0 2.409389 9.400281 -0.036703 4 8 0 1.161567 8.354903 4.470358 5 7 0 1.095155 11.269341 4.970946 6 7 0 2.337117 11.025113 5.464994 7 7 0 2.341307 12.887064 4.155250 8 7 0 -0.469454 7.312859 6.523320 9 7 0 3.573558 3.998141 12.055987 10 6 0 3.035773 12.026019 4.945456 11 6 0 1.123122 12.371092 4.192927 12 6 0 -0.002323 10.353374 5.192205 13 6 0 0.023121 9.148021 4.217084 14 6 0 -1.280439 8.306383 4.407237 15 6 0 -1.282341 7.081030 3.494034 16 6 0 -1.425642 7.885202 5.839751 17 6 0 -2.153781 7.390562 8.104209 18 6 0 -0.858914 7.027993 7.815171 19 6 0 2.827857 4.508235 11.344656 20 6 0 0.084061 6.384305 8.730724 21 6 0 -0.218943 6.222716 10.092546 22 6 0 0.673729 5.608305 10.952283 23 6 0 1.904871 5.139331 10.464460 24 6 0 2.220791 5.297990 9.106159 25 6 0 1.318075 5.913263 8.255310 26 6 0 0.137856 9.638501 2.783259 27 6 0 1.234256 9.282245 1.996077 28 6 0 1.339219 9.761890 0.699406 29 6 0 0.388597 10.597826 0.133596 30 6 0 -0.706357 10.964645 0.908751 31 6 0 -0.808962 10.484429 2.204163 32 1 0 4.090498 12.139771 5.155869 33 1 0 0.240093 12.755449 3.699949 34 1 0 0.999878 7.907694 5.320941 35 1 0 -2.130927 8.945274 4.150874 36 1 0 -2.705351 7.260232 9.024092 37 1 0 -1.160016 6.590313 10.489126 38 1 0 0.429916 5.490913 12.002636 39 1 0 3.170810 4.935921 8.727779 40 1 0 1.560197 6.030304 7.204656 41 1 0 1.999707 8.634051 2.403292 42 1 0 0.506043 10.952708 -0.883618 43 1 0 -1.477827 11.621269 0.523266 44 1 0 -0.932062 10.916418 5.087540 45 1 0 0.066756 9.989553 6.219984 46 1 0 -0.411085 6.454150 3.698219 47 1 0 -2.183299 6.483899 3.650895 48 1 0 -1.251113 7.382420 2.443819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813232 0.000000 3 F 8.705333 5.427997 0.000000 4 O 4.658597 4.239016 4.792022 0.000000 5 N 5.389323 3.616133 5.504284 2.957862 0.000000 6 N 6.125236 4.910974 5.737071 3.082408 1.358750 7 N 7.545422 4.821138 5.452959 4.693779 2.198927 8 N 2.566726 5.250390 7.461834 2.821478 4.528976 9 N 9.330327 12.656278 13.295546 9.074186 10.450389 10 C 7.331416 5.423961 5.666461 4.149152 2.083077 11 C 6.387368 3.570651 5.326348 4.025943 1.349055 12 C 3.975752 2.974311 5.836628 2.422723 1.446517 13 C 3.997726 2.872650 4.883914 1.410405 2.493505 14 C 2.847349 3.026345 5.878779 2.443303 3.839314 15 C 3.772110 3.892014 5.610160 2.923807 5.037431 16 C 1.742250 4.195427 7.178833 2.964711 4.308323 17 C 1.712155 6.239502 9.546515 5.012621 5.951291 18 C 2.547180 6.297316 8.829580 4.126840 5.467818 19 C 8.183354 11.549259 12.395264 8.051668 9.451931 20 C 3.979680 7.589679 9.558820 4.816119 6.246746 21 C 4.688009 8.694991 10.936487 6.169363 7.309314 22 C 6.062870 9.924596 11.753698 7.056709 8.246292 23 C 6.765324 10.192544 11.343926 6.842636 8.271116 24 C 6.302316 9.273297 10.022788 5.653081 7.350107 25 C 4.990735 7.946809 9.061332 4.506880 6.286837 26 C 5.217111 2.375193 3.628884 2.354126 2.891718 27 C 6.400859 3.626258 2.350971 2.643352 3.580187 28 C 7.562466 4.079766 1.348288 4.028802 4.536301 29 C 7.787894 3.621164 2.355146 4.943247 4.934583 30 C 6.853079 2.349009 3.612338 4.794260 4.454179 31 C 5.530090 1.359771 4.068739 3.681508 3.449180 32 H 8.220146 6.484606 6.106860 4.834644 3.124727 33 H 6.376009 2.921198 5.470427 4.561518 2.134263 34 H 4.154310 4.774723 5.737499 0.974491 3.381161 35 H 2.827813 2.301057 6.193327 3.360226 4.059731 36 H 2.443667 7.128093 10.622541 6.073537 6.851627 37 H 4.402241 8.712192 11.464277 6.687982 7.578220 38 H 6.754631 10.793158 12.811993 8.091537 9.125648 39 H 7.132486 9.712844 9.865415 5.818258 7.650774 40 H 4.942790 7.317830 8.032133 3.610963 5.714301 41 H 6.564196 4.515727 2.590082 2.247924 3.788907 42 H 8.820781 4.509099 2.598080 5.986932 5.892641 43 H 7.280073 2.561021 4.511851 5.763253 5.150335 44 H 3.802747 2.341574 6.302526 3.365346 2.061009 45 H 3.547377 3.912527 6.706810 2.632847 2.062901 46 H 4.266878 4.729989 5.530317 2.585013 5.203332 47 H 3.567056 4.471101 6.572401 3.919222 5.949055 48 H 4.661015 3.595944 4.860455 3.297515 5.196104 6 7 8 9 10 6 N 0.000000 7 N 2.276469 0.000000 8 N 4.772602 6.676818 0.000000 9 N 9.713305 11.956297 7.612075 0.000000 10 C 1.326594 1.359451 6.081953 10.737583 0.000000 11 C 2.214408 1.323488 5.792474 11.744729 2.084133 12 C 2.449210 3.603812 3.351836 10.014359 3.476875 13 C 3.230377 4.399802 2.988172 10.028721 4.229595 14 C 4.647263 5.844927 2.474388 10.031231 5.723203 15 C 5.704468 6.875904 3.145012 10.314601 6.723515 16 C 4.915063 6.484295 1.307341 8.873715 6.152265 17 C 6.351660 8.124754 2.311322 7.741283 7.641771 18 C 5.631599 7.613484 1.379024 6.841880 6.955869 19 C 8.790959 11.051202 6.479464 1.149894 9.874719 20 C 6.105601 8.265349 2.457890 5.378451 7.407415 21 C 7.142177 9.285467 3.740394 4.815277 8.412136 22 C 7.887902 10.097564 4.881402 3.495683 9.102103 23 C 7.734593 10.001199 5.088637 2.572895 8.897461 24 C 6.787602 9.062012 4.238888 3.495864 7.952485 25 C 5.912302 8.154225 2.855506 4.816642 7.160405 26 C 3.735123 4.158210 4.445840 11.384251 4.332813 27 C 4.035750 4.345377 5.222742 11.601546 4.412776 28 C 5.030146 4.765894 6.571684 12.930003 5.102305 29 C 5.692374 5.022687 7.235733 13.994399 5.674617 30 C 5.479575 4.850124 6.701869 13.824280 5.605805 31 C 4.563242 4.416287 5.369287 12.583197 4.967211 32 H 2.100563 2.149269 6.779540 10.684801 1.081507 33 H 3.241444 2.154001 6.172250 12.554911 3.146297 34 H 3.395182 5.287002 1.989592 8.201784 4.609388 35 H 5.100594 5.961426 3.324721 10.931883 6.067713 36 H 7.229660 8.990862 3.354977 7.697942 8.503440 37 H 7.559054 9.593035 4.089813 5.619709 8.825181 38 H 8.775280 10.951618 5.843908 3.480473 9.965033 39 H 6.958380 9.209602 4.874525 3.481179 8.037020 40 H 5.345853 7.544811 2.495726 5.631937 6.574946 41 H 3.899365 4.612393 4.981660 10.823271 4.363655 42 H 6.607795 5.700887 8.310404 15.006965 6.444349 43 H 6.271354 5.420270 7.455191 14.718431 6.331839 44 H 3.292692 3.932880 3.906548 10.803815 4.122513 45 H 2.607093 4.222828 2.746675 9.069377 3.819251 46 H 5.618524 7.011912 2.953300 9.579229 6.669495 47 H 6.659410 7.856650 3.446050 10.486465 7.722027 48 H 5.939033 6.792317 4.154294 11.274952 6.796955 11 12 13 14 15 11 C 0.000000 12 C 2.517215 0.000000 13 C 3.405698 1.550608 0.000000 14 C 4.727038 2.537700 1.563259 0.000000 15 C 5.853158 3.902622 2.549408 1.528213 0.000000 16 C 5.415851 2.921819 2.515288 1.500192 2.483871 17 C 7.130351 4.678332 4.789291 3.907564 4.702014 18 C 6.752616 4.321094 4.268341 3.664148 4.342158 19 C 10.764659 8.945849 8.955246 8.912452 9.227420 20 C 7.583725 5.318090 5.292899 4.924305 5.456684 21 C 8.626075 6.412690 6.567880 6.147453 6.738537 22 C 9.572154 7.493411 7.636476 7.344114 7.849879 23 C 9.604251 7.656389 7.657694 7.540979 7.906665 24 C 8.681791 6.768912 6.599662 6.587026 6.851796 25 C 7.631810 5.553435 5.333651 5.223692 5.549378 26 C 3.228772 2.516687 1.519734 2.534443 3.010451 27 C 3.792028 3.590498 2.533325 3.617968 3.663671 28 C 4.365699 4.725974 3.805655 4.767507 4.676487 29 C 4.490231 5.079577 4.348607 5.128392 5.143192 30 C 4.013839 4.383754 3.844130 4.431177 4.700841 31 C 3.353749 3.097780 2.555426 3.133642 3.670283 32 H 3.128272 4.465839 5.135703 6.640954 7.564387 33 H 1.081895 2.838232 3.650760 4.754625 5.878710 34 H 4.605380 2.646191 1.926386 2.488705 3.038007 35 H 4.725128 2.756460 2.164581 1.094181 2.151032 36 H 8.007387 5.617583 5.840858 4.943698 5.713021 37 H 8.847160 6.599867 6.876059 6.320504 7.013350 38 H 10.431153 8.379279 8.611314 8.279026 8.823639 39 H 8.946489 7.205404 6.927921 7.059795 7.198898 40 H 7.033288 5.018003 4.583486 4.590784 4.790904 41 H 4.235171 3.839561 2.731465 3.857787 3.791231 42 H 5.306968 6.126439 5.432060 6.179619 6.111631 43 H 4.559998 5.058030 4.691918 5.110055 5.429314 44 H 2.672113 1.091965 2.190273 2.719644 4.167992 45 H 3.301000 1.092459 2.172944 2.816743 4.208369 46 H 6.132596 4.195596 2.777534 2.165468 1.092592 47 H 6.773867 4.701609 3.505197 2.169945 1.092198 48 H 5.795103 4.235524 2.808111 2.170156 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429532 0.000000 18 C 2.226718 1.375384 0.000000 19 C 7.733055 6.604924 5.691988 0.000000 20 C 3.590211 2.532392 1.463480 4.228557 0.000000 21 C 4.722949 3.010141 2.498894 3.713518 1.404451 22 C 5.977424 4.391215 3.769082 2.450383 2.425945 23 C 6.326140 5.206868 4.268991 1.423001 2.805557 24 C 5.537108 4.951731 3.760870 2.450125 2.426242 25 C 4.153487 3.776113 2.485081 3.714513 1.403813 26 C 3.854962 6.214285 5.755731 10.336985 6.779751 27 C 4.878588 7.236473 6.582163 10.617282 7.421353 28 C 6.131033 8.523812 7.933480 11.964041 8.802589 29 C 6.573432 8.959962 8.561927 12.989264 9.578993 30 C 5.857910 8.163561 7.951047 12.770435 9.098766 31 C 4.511517 6.796404 6.590361 11.510429 7.759157 32 H 6.999776 8.380854 7.595975 9.906346 7.871246 33 H 5.574293 7.342354 7.137690 11.539264 8.119392 34 H 2.480487 4.237873 3.232671 7.154228 3.845264 35 H 2.115062 4.248119 4.326784 9.799355 5.695591 36 H 3.488304 1.080462 2.219179 6.601128 2.938389 37 H 4.833630 2.704772 2.726217 4.579314 2.163826 38 H 6.867086 5.047959 4.643120 2.673708 3.409278 39 H 6.177891 5.896217 4.631230 2.673683 3.409670 40 H 3.770788 4.056246 2.687045 4.589473 2.152482 41 H 4.909485 7.162276 6.327683 9.882115 6.983370 42 H 7.638370 10.027192 9.640302 14.016160 10.652884 43 H 6.498149 8.707842 8.640204 13.646855 9.860409 44 H 3.161917 4.798391 4.750281 9.713563 5.902995 45 H 2.607705 3.903312 3.488886 7.995674 4.393396 46 H 2.768284 4.829763 4.180807 8.529087 5.057287 47 H 2.707173 4.544768 4.403547 9.391958 5.563766 48 H 3.437384 5.731919 5.397302 10.204109 6.504160 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789334 2.428553 1.403553 0.000000 25 C 2.415290 2.789596 2.413223 1.384703 0.000000 26 C 8.075925 9.124833 9.075556 7.947183 6.724110 27 C 8.776407 9.696682 9.451294 8.209799 7.108801 28 C 10.157987 11.082266 10.818701 9.559135 8.479626 29 C 10.894558 11.917240 11.782233 10.580741 9.421852 30 C 10.347249 11.465930 11.491926 10.386369 9.142577 31 C 8.985372 10.124454 10.206247 9.149651 7.876308 32 H 8.829133 9.377247 9.053412 8.118531 7.487473 33 H 9.151645 10.191469 10.321596 9.421463 8.290287 34 H 5.205083 6.091434 5.910891 4.757001 3.562236 35 H 6.809660 8.078404 8.404417 7.536244 6.159147 36 H 2.898320 4.226697 5.275133 5.303207 4.311996 37 H 1.085367 2.131074 3.391090 3.874604 3.404302 38 H 2.145926 1.084651 2.159881 3.410870 3.874230 39 H 3.874127 3.411149 2.158713 1.084805 2.147336 40 H 3.397392 3.874095 3.396904 2.142051 1.084525 41 H 8.358324 9.165075 8.786609 7.490435 6.489486 42 H 11.973913 12.987659 12.826961 11.606543 10.467827 43 H 11.058946 12.229036 12.340401 11.284046 10.009141 44 H 6.898512 8.071545 8.386549 7.593189 6.334781 45 H 5.409937 6.477531 6.702156 5.914443 4.724880 46 H 6.401399 7.383341 7.271480 6.124483 4.904042 47 H 6.739568 7.889203 8.058887 7.110716 5.812562 48 H 7.804698 8.902048 8.906310 7.796521 6.521700 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386518 0.000000 29 C 2.829115 2.432022 1.386583 0.000000 30 C 2.446453 2.789037 2.382190 1.390808 0.000000 31 C 1.395497 2.379766 2.720485 2.394630 1.385362 32 H 5.244903 5.129118 5.751862 6.426889 6.513736 33 H 3.250559 3.994331 4.378668 4.170883 3.448700 34 H 3.190393 3.605419 4.991171 5.875289 5.632371 35 H 2.738304 4.010131 4.961996 5.021698 4.076594 36 H 7.258649 8.306746 9.587348 9.987641 9.142068 37 H 8.387867 9.225558 10.589792 11.211394 10.541545 38 H 10.113590 10.730908 12.117388 12.921160 12.422848 39 H 8.163968 8.243578 9.544604 10.661044 10.607315 40 H 5.881402 6.149037 7.502789 8.499105 8.314049 41 H 2.149368 1.082540 2.147438 3.406406 3.871447 42 H 3.912632 3.407841 2.148999 1.083724 2.163941 43 H 3.413117 3.872416 3.379951 2.163982 1.083938 44 H 2.843854 4.113465 5.074187 5.136847 4.185158 45 H 3.455339 4.439001 5.669901 6.125169 5.455062 46 H 3.358359 3.688164 4.795580 5.524136 5.311580 47 H 4.011492 4.716869 5.644878 5.992532 5.456904 48 H 2.671021 3.160201 3.926153 4.285395 3.935166 31 32 33 34 35 31 C 0.000000 32 H 5.954615 0.000000 33 H 2.914691 4.162257 0.000000 34 H 4.430099 5.243058 5.167748 0.000000 35 H 2.811810 7.065476 4.510266 3.499652 0.000000 36 H 7.778378 9.217191 8.198752 5.278376 5.188216 37 H 9.161222 9.317081 9.276967 5.754196 6.830955 38 H 11.067073 10.221809 11.033772 7.128165 8.952134 39 H 9.443627 8.093195 9.747471 5.015070 8.070401 40 H 7.103315 6.922827 7.697611 2.717891 5.607765 41 H 3.369298 4.923227 4.665135 3.168585 4.495891 42 H 3.388644 7.122699 4.932513 6.929108 6.027396 43 H 2.136633 7.261963 3.785357 6.553423 4.554891 44 H 2.918156 5.169852 2.584838 3.583195 2.489986 45 H 4.139880 4.684685 3.745771 2.452168 3.193985 46 H 4.316672 7.396977 6.334856 2.595541 3.060792 47 H 4.470580 8.579881 6.723658 3.866376 2.512188 48 H 3.142514 7.649863 5.715855 3.690624 2.476009 36 37 38 39 40 36 H 0.000000 37 H 2.232303 0.000000 38 H 4.672485 2.455052 0.000000 39 H 6.326096 4.959377 4.306415 0.000000 40 H 4.797705 4.301269 4.958739 2.472175 0.000000 41 H 8.237715 8.918600 10.222083 7.419352 5.479577 42 H 11.050345 12.294126 13.996161 11.648246 9.526882 43 H 9.632731 11.168254 13.152821 11.559314 9.226562 44 H 5.657623 6.924181 8.894361 8.114878 5.879426 45 H 4.795497 5.593333 7.335442 6.439207 4.344606 46 H 5.854771 6.833437 8.402289 6.358574 4.044836 47 H 5.454033 6.915188 8.807184 7.539062 5.181575 48 H 6.740158 8.084720 9.888106 8.063926 5.691858 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954918 2.522307 0.000000 44 H 4.583629 6.142001 4.650513 0.000000 45 H 4.487853 7.182047 6.123792 1.771763 0.000000 46 H 3.498674 6.486245 6.157709 4.702496 4.368833 47 H 4.865923 6.911196 6.055769 4.824601 4.894137 48 H 3.483683 5.187137 4.659159 4.424952 4.774237 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402392 0.0702660 0.0646814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5749518252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000538 0.000207 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2314 856. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904243 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008635 0.000000883 -0.000064266 2 9 0.000007967 0.000017166 0.000007874 3 9 -0.000000878 -0.000001213 -0.000002923 4 8 -0.000052780 -0.000057036 0.000070962 5 7 -0.000121233 0.000169712 0.000091823 6 7 0.000031343 -0.000063575 -0.000116310 7 7 0.000006680 -0.000008350 -0.000011215 8 7 0.000000317 0.000029354 0.000026353 9 7 0.030569261 -0.020909118 0.029136399 10 6 0.000004110 -0.000009309 -0.000019176 11 6 -0.000010502 0.000016646 0.000014980 12 6 0.000009016 -0.000054039 -0.000058439 13 6 0.000019445 -0.000021432 0.000001573 14 6 -0.000038364 0.000017245 -0.000088569 15 6 -0.000014682 0.000004502 0.000001485 16 6 -0.000050296 0.000043307 -0.000011119 17 6 0.000051469 -0.000023718 0.000001117 18 6 -0.000076083 0.000024518 -0.000009696 19 6 -0.029733201 0.020342556 -0.028347312 20 6 0.000133487 -0.000082227 0.000115457 21 6 -0.000088587 0.000096165 -0.000228728 22 6 0.000598286 -0.000235314 -0.000198785 23 6 -0.001012678 0.000697510 -0.000984545 24 6 -0.000122608 -0.000091352 0.000661571 25 6 -0.000219307 0.000118428 -0.000070594 26 6 0.000118880 0.000011265 0.000016697 27 6 -0.000026987 -0.000039782 -0.000017537 28 6 -0.000005615 -0.000000302 -0.000000038 29 6 -0.000001623 -0.000001384 -0.000001101 30 6 -0.000005446 -0.000001707 0.000000123 31 6 0.000015593 0.000019682 0.000005483 32 1 -0.000000213 0.000001793 0.000000046 33 1 -0.000007381 0.000006498 0.000016896 34 1 -0.000006214 0.000002435 0.000015476 35 1 0.000009463 0.000015551 -0.000001131 36 1 0.000007646 0.000000514 -0.000000535 37 1 -0.000019086 0.000014460 -0.000017635 38 1 0.000001583 -0.000004745 0.000023936 39 1 0.000023430 -0.000009155 -0.000005446 40 1 -0.000018117 0.000011197 -0.000014995 41 1 0.000001337 0.000004285 0.000001855 42 1 -0.000003595 -0.000001114 -0.000000730 43 1 -0.000001487 0.000001505 0.000001095 44 1 -0.000068659 -0.000106539 0.000046250 45 1 0.000107996 0.000057085 0.000012705 46 1 -0.000003923 -0.000003825 0.000004945 47 1 -0.000004605 0.000003483 -0.000001332 48 1 0.000005480 -0.000002509 -0.000002944 ------------------------------------------------------------------- Cartesian Forces: Max 0.030569261 RMS 0.005480900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122137 RMS 0.002924057 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 -- RFO/linear search Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314969 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56959 0.00000 0.00000 0.00000 0.00000 2.56960 R4 2.54789 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66528 -0.00000 0.00000 -0.00000 -0.00000 2.66528 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84154 R7 2.56767 -0.00000 0.00000 -0.00000 -0.00000 2.56766 R8 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R9 2.73352 0.00000 0.00000 0.00000 0.00000 2.73352 R10 2.50690 0.00000 0.00000 0.00000 0.00000 2.50690 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47056 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93022 -0.00000 0.00000 -0.00000 -0.00000 2.93022 R19 2.06352 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63711 0.00000 0.00000 0.00000 0.00000 2.63711 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61795 0.00000 0.00000 0.00000 0.00000 2.61796 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85550 -0.00001 0.00000 -0.00001 -0.00001 1.85549 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12240 0.00001 0.00000 0.00001 0.00001 2.12241 A5 2.24092 -0.00001 0.00000 -0.00002 -0.00002 2.24091 A6 1.77560 0.00000 0.00000 0.00000 0.00000 1.77560 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02248 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13649 -0.00001 0.00000 -0.00001 -0.00001 2.13648 A14 2.21401 0.00000 0.00000 0.00001 0.00001 2.21402 A15 1.96448 0.00001 0.00000 0.00001 0.00001 1.96449 A16 1.88055 -0.00001 0.00000 -0.00001 -0.00001 1.88053 A17 1.88264 0.00001 0.00000 0.00002 0.00002 1.88265 A18 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A19 1.90892 -0.00001 0.00000 -0.00001 -0.00001 1.90891 A20 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A21 1.91499 0.00000 0.00000 0.00000 0.00000 1.91500 A22 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A23 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A24 1.90533 -0.00001 0.00000 -0.00001 -0.00001 1.90532 A25 1.92162 0.00001 0.00000 0.00001 0.00001 1.92163 A26 1.92994 0.00000 0.00000 0.00001 0.00001 1.92995 A27 1.93911 0.00001 0.00000 0.00001 0.00001 1.93911 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88842 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93212 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08857 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20325 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07477 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09176 A66 2.10477 -0.00000 0.00000 -0.00000 -0.00000 2.10477 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.15065 0.00000 0.00000 0.00000 0.00000 2.15066 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14177 D1 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.13788 -0.00001 0.00000 -0.00001 -0.00001 3.13787 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12095 -0.00000 0.00000 -0.00000 -0.00000 -3.12095 D5 1.24440 -0.00001 0.00000 -0.00001 -0.00001 1.24439 D6 -0.85623 0.00000 0.00000 0.00000 0.00000 -0.85623 D7 -2.95579 -0.00000 0.00000 -0.00000 -0.00000 -2.95579 D8 0.00847 0.00001 0.00000 0.00001 0.00001 0.00848 D9 3.05366 -0.00004 0.00000 -0.00004 -0.00004 3.05361 D10 -0.01043 -0.00001 0.00000 -0.00001 -0.00001 -0.01044 D11 -3.13421 -0.00001 0.00000 -0.00001 -0.00001 -3.13421 D12 -3.04723 0.00004 0.00000 0.00005 0.00005 -3.04718 D13 0.11218 0.00004 0.00000 0.00005 0.00005 0.11223 D14 -1.40851 0.00009 0.00000 0.00010 0.00010 -1.40841 D15 2.73819 0.00010 0.00000 0.00010 0.00010 2.73830 D16 0.69898 0.00010 0.00000 0.00010 0.00010 0.69908 D17 1.61722 0.00004 0.00000 0.00004 0.00004 1.61726 D18 -0.51927 0.00004 0.00000 0.00005 0.00005 -0.51922 D19 -2.55849 0.00004 0.00000 0.00005 0.00005 -2.55844 D20 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D21 3.12789 -0.00000 0.00000 -0.00000 -0.00000 3.12788 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D24 0.00718 0.00000 0.00000 0.00000 0.00000 0.00719 D25 3.12998 0.00000 0.00000 0.00000 0.00000 3.12999 D26 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D27 3.14065 0.00001 0.00000 0.00001 0.00001 3.14066 D28 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D29 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D30 1.14598 0.00012 0.00000 0.00013 0.00013 1.14611 D31 -3.02361 0.00011 0.00000 0.00012 0.00012 -3.02349 D32 -0.90192 0.00012 0.00000 0.00013 0.00013 -0.90179 D33 -3.03067 0.00011 0.00000 0.00012 0.00012 -3.03055 D34 -0.91707 0.00010 0.00000 0.00011 0.00011 -0.91696 D35 1.20462 0.00011 0.00000 0.00011 0.00011 1.20473 D36 -0.94636 0.00011 0.00000 0.00011 0.00011 -0.94624 D37 1.16724 0.00010 0.00000 0.00010 0.00010 1.16734 D38 -2.99425 0.00010 0.00000 0.00011 0.00011 -2.99415 D39 -1.00600 0.00000 0.00000 0.00000 0.00000 -1.00599 D40 1.13303 0.00001 0.00000 0.00001 0.00001 1.13304 D41 -3.09122 0.00000 0.00000 0.00000 0.00000 -3.09122 D42 -3.11242 0.00001 0.00000 0.00001 0.00001 -3.11241 D43 -0.97338 0.00001 0.00000 0.00001 0.00001 -0.97337 D44 1.08554 0.00001 0.00000 0.00001 0.00001 1.08555 D45 1.05413 0.00000 0.00000 0.00000 0.00000 1.05413 D46 -3.09003 0.00000 0.00000 0.00001 0.00001 -3.09002 D47 -1.03110 0.00000 0.00000 0.00000 0.00000 -1.03110 D48 -0.00306 0.00004 0.00000 0.00004 0.00004 -0.00302 D49 -3.11251 0.00003 0.00000 0.00004 0.00004 -3.11248 D50 2.07563 0.00005 0.00000 0.00005 0.00005 2.07568 D51 -1.03382 0.00004 0.00000 0.00005 0.00005 -1.03377 D52 -2.10058 0.00004 0.00000 0.00004 0.00004 -2.10054 D53 1.07316 0.00004 0.00000 0.00004 0.00004 1.07320 D54 1.01929 0.00000 0.00000 0.00000 0.00000 1.01929 D55 3.11569 -0.00000 0.00000 -0.00000 -0.00000 3.11569 D56 -1.07370 0.00000 0.00000 0.00000 0.00000 -1.07370 D57 -1.12137 0.00001 0.00000 0.00001 0.00001 -1.12135 D58 0.97503 0.00001 0.00000 0.00001 0.00001 0.97504 D59 3.06882 0.00001 0.00000 0.00001 0.00001 3.06883 D60 3.09067 0.00000 0.00000 0.00000 0.00000 3.09067 D61 -1.09612 0.00000 0.00000 0.00000 0.00000 -1.09612 D62 0.99767 0.00000 0.00000 0.00000 0.00000 0.99767 D63 2.27252 0.00002 0.00000 0.00002 0.00002 2.27254 D64 -0.87305 0.00002 0.00000 0.00002 0.00002 -0.87303 D65 -1.86247 0.00002 0.00000 0.00003 0.00003 -1.86245 D66 1.27514 0.00002 0.00000 0.00002 0.00002 1.27516 D67 0.21820 0.00003 0.00000 0.00003 0.00003 0.21823 D68 -2.92737 0.00002 0.00000 0.00002 0.00002 -2.92734 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D71 3.11556 0.00000 0.00000 0.00000 0.00000 3.11557 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00836 -0.00000 0.00000 -0.00000 -0.00000 3.00836 D74 -0.13397 -0.00000 0.00000 -0.00000 -0.00000 -0.13397 D75 -0.14247 0.00000 0.00000 0.00000 0.00000 -0.14247 D76 2.99838 -0.00000 0.00000 -0.00000 -0.00000 2.99838 D77 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.01582 0.00000 0.00000 0.00000 0.00000 -0.01582 D79 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D82 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00841 D89 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11674 -0.00001 0.00000 -0.00001 -0.00001 -3.11675 D102 0.02230 -0.00001 0.00000 -0.00001 -0.00001 0.02230 D103 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D104 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D105 -0.00006 0.00002 0.00000 0.00002 0.00002 -0.00004 D106 3.11661 0.00001 0.00000 0.00001 0.00001 3.11662 D107 -3.11061 0.00001 0.00000 0.00001 0.00001 -3.11059 D108 0.00607 0.00000 0.00000 0.00000 0.00000 0.00607 D109 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D110 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D113 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13761 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D118 3.13382 -0.00001 0.00000 -0.00001 -0.00001 3.13382 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D120 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D121 3.11499 -0.00001 0.00000 -0.00001 -0.00001 3.11498 D122 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D123 -0.02146 -0.00001 0.00000 -0.00001 -0.00001 -0.02146 D124 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031495 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.276160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898836 8.113978 6.741726 2 9 0 -1.875500 10.888663 2.944096 3 9 0 2.409546 9.400214 -0.036854 4 8 0 1.161187 8.355053 4.470098 5 7 0 1.094881 11.269593 4.970603 6 7 0 2.336867 11.025313 5.464563 7 7 0 2.341023 12.887321 4.154897 8 7 0 -0.470072 7.313209 6.522909 9 7 0 3.590224 3.986124 12.072628 10 6 0 3.035516 12.026227 4.945026 11 6 0 1.122829 12.371374 4.192625 12 6 0 -0.002604 10.353625 5.191836 13 6 0 0.022843 9.148278 4.216708 14 6 0 -1.280807 8.306761 4.406728 15 6 0 -1.282733 7.081403 3.493533 16 6 0 -1.426178 7.885614 5.839237 17 6 0 -2.154476 7.391008 8.103653 18 6 0 -0.859618 7.028357 7.814745 19 6 0 2.827396 4.508012 11.344939 20 6 0 0.083312 6.384588 8.730400 21 6 0 -0.219675 6.222984 10.092121 22 6 0 0.673083 5.608447 10.951897 23 6 0 1.904009 5.139484 10.464271 24 6 0 2.219904 5.298124 9.106242 25 6 0 1.317261 5.913489 8.255174 26 6 0 0.137775 9.638748 2.782894 27 6 0 1.234204 9.282346 1.995816 28 6 0 1.339354 9.761969 0.699152 29 6 0 0.388896 10.598027 0.133247 30 6 0 -0.706082 10.964997 0.908297 31 6 0 -0.808874 10.484801 2.203702 32 1 0 4.090255 12.139946 5.155382 33 1 0 0.239776 12.755764 3.699715 34 1 0 0.999353 7.907862 5.320673 35 1 0 -2.131213 8.945726 4.150273 36 1 0 -2.706125 7.260718 9.023490 37 1 0 -1.160747 6.590615 10.488698 38 1 0 0.429234 5.491046 12.002255 39 1 0 3.169945 4.935992 8.727938 40 1 0 1.559497 6.030495 7.204536 41 1 0 1.999530 8.634054 2.403107 42 1 0 0.506486 10.952888 -0.883958 43 1 0 -1.477426 11.621725 0.522737 44 1 0 -0.932332 10.916684 5.087155 45 1 0 0.066442 9.989787 6.219610 46 1 0 -0.411556 6.454442 3.697810 47 1 0 -2.183763 6.484357 3.650310 48 1 0 -1.251371 7.382777 2.443315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813324 0.000000 3 F 8.705314 5.427999 0.000000 4 O 4.658562 4.239024 4.792013 0.000000 5 N 5.389301 3.615937 5.504321 2.957946 0.000000 6 N 6.125325 4.910750 5.736883 3.082446 1.358749 7 N 7.545370 4.820762 5.453017 4.693913 2.198929 8 N 2.566711 5.250428 7.461788 2.821431 4.528985 9 N 9.357649 12.682637 13.317130 9.098693 10.474466 10 C 7.331463 5.423638 5.666296 4.149239 2.083078 11 C 6.387263 3.570326 5.326531 4.026077 1.349055 12 C 3.975719 2.974279 5.836665 2.422726 1.446518 13 C 3.997712 2.872661 4.883914 1.410404 2.493512 14 C 2.847349 3.026411 5.878757 2.443294 3.839299 15 C 3.772103 3.892105 5.610120 2.923800 5.037432 16 C 1.742228 4.195478 7.178806 2.964688 4.308316 17 C 1.712192 6.239587 9.546469 5.012557 5.951281 18 C 2.547224 6.297395 8.829539 4.126794 5.467841 19 C 8.184270 11.550069 12.395703 8.052292 9.452658 20 C 3.979801 7.589792 9.558771 4.816089 6.246809 21 C 4.688166 8.695089 10.936349 6.169249 7.309328 22 C 6.063153 9.924758 11.753530 7.056614 8.246355 23 C 6.765521 10.192682 11.343854 6.842644 8.271235 24 C 6.302497 9.273537 10.022940 5.653276 7.350349 25 C 4.990806 7.946925 9.061351 4.506927 6.286948 26 C 5.217115 2.375195 3.628887 2.354125 2.891674 27 C 6.400841 3.626258 2.350973 2.643345 3.580211 28 C 7.562462 4.079767 1.348290 4.028795 4.536297 29 C 7.787919 3.621165 2.355147 4.943243 4.934514 30 C 6.853129 2.349009 3.612340 4.794260 4.454051 31 C 5.530136 1.359772 4.068741 3.681510 3.449046 32 H 8.220238 6.484268 6.106573 4.834715 3.124728 33 H 6.375806 2.920860 5.470793 4.561661 2.134259 34 H 4.154245 4.774732 5.737496 0.974498 3.381259 35 H 2.827840 2.301142 6.193310 3.360220 4.059677 36 H 2.443693 7.128180 10.622495 6.073471 6.851615 37 H 4.402430 8.712354 11.464210 6.687912 7.578263 38 H 6.754923 10.793345 12.811846 8.091457 9.125723 39 H 7.132652 9.713065 9.865550 5.818444 7.651010 40 H 4.942855 7.317946 8.032143 3.611007 5.714409 41 H 6.564152 4.515727 2.590083 2.247913 3.788996 42 H 8.820810 4.509100 2.598080 5.986927 5.892570 43 H 7.280146 2.561021 4.511852 5.763253 5.150172 44 H 3.802618 2.341592 6.302643 3.365343 2.061000 45 H 3.547413 3.912558 6.706794 2.632796 2.062913 46 H 4.266854 4.730066 5.530272 2.585008 5.203367 47 H 3.567050 4.471204 6.572358 3.919215 5.949047 48 H 4.661023 3.596047 4.860413 3.297515 5.196096 6 7 8 9 10 6 N 0.000000 7 N 2.276470 0.000000 8 N 4.772706 6.676860 0.000000 9 N 9.735893 11.978408 7.639037 0.000000 10 C 1.326596 1.359450 6.082055 10.758888 0.000000 11 C 2.214406 1.323489 5.792459 11.768386 2.084132 12 C 2.449218 3.603810 3.351777 10.039860 3.476878 13 C 3.230343 4.399798 2.988144 10.054329 4.229567 14 C 4.647269 5.844878 2.474401 10.057876 5.723184 15 C 5.704463 6.875878 3.145039 10.340568 6.723495 16 C 4.915140 6.484280 1.307361 8.900870 6.152317 17 C 6.351782 8.124755 2.311282 7.768371 7.641871 18 C 5.631742 7.613543 1.379031 6.869196 6.956008 19 C 8.791737 11.051971 6.480308 1.176353 9.875513 20 C 6.105778 8.265471 2.457964 5.405697 7.407607 21 C 7.142308 9.285536 3.740396 4.841620 8.412282 22 C 7.888057 10.097684 4.881491 3.521035 9.102279 23 C 7.734820 10.001408 5.088779 2.600072 8.897730 24 C 6.787945 9.062361 4.239121 3.521160 7.952880 25 C 5.912517 8.154428 2.855611 4.842939 7.160660 26 C 3.734959 4.158115 4.445821 11.409239 4.332640 27 C 4.035592 4.345402 5.222703 11.625099 4.412646 28 C 5.029932 4.765851 6.571651 12.953099 5.102085 29 C 5.692109 5.022484 7.235720 14.018366 5.674290 30 C 5.479301 4.849803 6.701875 13.849376 5.605438 31 C 4.563009 4.416007 5.369295 12.608750 4.966909 32 H 2.100564 2.149268 6.779683 10.704351 1.081507 33 H 3.241441 2.154005 6.172173 12.579259 3.146297 34 H 3.395313 5.287166 1.989521 8.226879 4.609555 35 H 5.100566 5.961299 3.324741 10.958841 6.067635 36 H 7.229793 8.990860 3.354936 7.724262 8.503552 37 H 7.559218 9.593119 4.089824 5.644815 8.825350 38 H 8.775454 10.951750 5.843994 3.501657 9.965228 39 H 6.958697 9.209964 4.874734 3.502261 8.037408 40 H 5.346028 7.545007 2.495820 5.656998 6.575166 41 H 3.899286 4.612555 4.981599 10.845884 4.363652 42 H 6.607515 5.700668 8.310391 15.030581 6.443997 43 H 6.271060 5.419860 7.455209 14.743930 6.331422 44 H 3.292703 3.932857 3.906418 10.829728 4.122511 45 H 2.607151 4.222849 2.746618 9.094989 3.819299 46 H 5.618550 7.011957 2.953318 9.604395 6.669530 47 H 6.659421 7.856605 3.446092 10.512637 7.722012 48 H 5.938978 6.792261 4.154317 11.300529 6.796880 11 12 13 14 15 11 C 0.000000 12 C 2.517207 0.000000 13 C 3.405715 1.550608 0.000000 14 C 4.726984 2.537686 1.563253 0.000000 15 C 5.853140 3.902615 2.549408 1.528213 0.000000 16 C 5.415793 2.921776 2.515270 1.500193 2.483880 17 C 7.130281 4.678283 4.789265 3.907577 4.702021 18 C 6.752604 4.321056 4.268333 3.664191 4.342202 19 C 10.765389 8.946550 8.955963 8.913282 9.228222 20 C 7.583772 5.318089 5.292925 4.924399 5.456776 21 C 8.626069 6.412652 6.567849 6.147505 6.738571 22 C 9.572210 7.493435 7.636491 7.344237 7.849969 23 C 9.604375 7.656436 7.657759 7.541122 7.906805 24 C 8.682054 6.769062 6.599872 6.587284 6.852084 25 C 7.631932 5.553458 5.333722 5.223815 5.549524 26 C 3.228764 2.516696 1.519735 2.534444 3.010460 27 C 3.792158 3.590525 2.533323 3.617947 3.663642 28 C 4.365802 4.726004 3.805656 4.767494 4.676466 29 C 4.490208 5.079599 4.348612 5.128397 5.143201 30 C 4.013679 4.383761 3.844136 4.431202 4.700880 31 C 3.353572 3.097777 2.555433 3.133672 3.670330 32 H 3.128271 4.465845 5.135663 6.640941 7.564364 33 H 1.081896 2.838212 3.650795 4.754542 5.878684 34 H 4.605505 2.646181 1.926381 2.488684 3.037992 35 H 4.725002 2.756448 2.164577 1.094182 2.151030 36 H 8.007306 5.617533 5.840831 4.943706 5.713023 37 H 8.847170 6.599871 6.876074 6.320596 7.013423 38 H 10.431218 8.379318 8.611344 8.279162 8.823742 39 H 8.946767 7.205541 6.928117 7.060038 7.199175 40 H 7.033422 5.018024 4.583557 4.590909 4.791056 41 H 4.235392 3.839593 2.731459 3.857750 3.791175 42 H 5.306946 6.126463 5.432064 6.179625 6.111638 43 H 4.559756 5.058030 4.691926 5.110092 5.429370 44 H 2.672076 1.091965 2.190273 2.719579 4.167948 45 H 3.300996 1.092459 2.172938 2.816771 4.208381 46 H 6.132639 4.195590 2.777536 2.165468 1.092593 47 H 6.773818 4.701594 3.505194 2.169943 1.092198 48 H 5.795085 4.235531 2.808119 2.170162 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429533 0.000000 18 C 2.226771 1.375370 0.000000 19 C 7.733941 6.605804 5.692845 0.000000 20 C 3.590329 2.532467 1.463550 4.229344 0.000000 21 C 4.723029 3.010272 2.498919 3.714206 1.404351 22 C 5.977598 4.391481 3.769223 2.450817 2.425959 23 C 6.326319 5.207032 4.269129 1.423719 2.805625 24 C 5.537359 4.951823 3.761001 2.450528 2.426250 25 C 4.153611 3.776106 2.485097 3.715175 1.403711 26 C 3.854954 6.214277 5.755733 10.337656 6.779775 27 C 4.878563 7.236434 6.582133 10.617844 7.421332 28 C 6.131016 8.523787 7.933459 11.964578 8.802573 29 C 6.573432 8.959972 8.561936 12.989866 9.579013 30 C 5.857927 8.163602 7.951083 12.771124 9.098823 31 C 4.511536 6.796442 6.590400 11.511154 7.759222 32 H 6.999860 8.381014 7.596169 9.907161 7.871498 33 H 5.574166 7.342188 7.137599 11.539958 8.119369 34 H 2.480445 4.237777 3.232599 7.154893 3.845222 35 H 2.115067 4.248164 4.326847 9.800220 5.695709 36 H 3.488299 1.080460 2.219155 6.601997 2.938446 37 H 4.833732 2.704916 2.726229 4.579920 2.163734 38 H 6.867263 5.048219 4.643243 2.673873 3.409269 39 H 6.178123 5.896295 4.631337 2.673799 3.409654 40 H 3.770910 4.056230 2.687042 4.590039 2.152385 41 H 4.909443 7.162203 6.327623 9.882608 6.983310 42 H 7.638371 10.027206 9.640311 14.016739 10.652901 43 H 6.498179 8.707908 8.640260 13.647581 9.860489 44 H 3.161787 4.798259 4.750170 9.714241 5.902936 45 H 2.607709 3.903300 3.488855 7.996356 4.393382 46 H 2.768288 4.829739 4.180824 8.529829 5.057344 47 H 2.707185 4.544792 4.403613 9.392814 5.563892 48 H 3.437395 5.731936 5.397345 10.204877 6.504244 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789063 2.428044 1.403282 0.000000 25 C 2.415022 2.789325 2.413186 1.384831 0.000000 26 C 8.075891 9.124829 9.075600 7.947390 6.724180 27 C 8.776309 9.696586 9.451279 8.209981 7.108843 28 C 10.157896 11.082168 10.818677 9.559312 8.479667 29 C 10.894519 11.917209 11.782246 10.580936 9.421914 30 C 10.347265 11.465977 11.491989 10.386585 9.142661 31 C 8.985399 10.124522 10.206329 9.149873 7.876398 32 H 8.829345 9.377480 9.053753 8.118992 7.487789 33 H 9.151566 10.191469 10.321658 9.421668 8.290350 34 H 5.204955 6.091342 5.910916 4.757206 3.562286 35 H 6.809762 8.078588 8.404586 7.536501 6.159273 36 H 2.898499 4.227032 5.275302 5.303243 4.311957 37 H 1.085377 2.131229 3.391033 3.874341 3.404064 38 H 2.146026 1.084664 2.159618 3.410368 3.873973 39 H 3.873869 3.410646 2.158438 1.084818 2.147427 40 H 3.397153 3.873831 3.396831 2.142193 1.084531 41 H 8.358173 9.164909 8.786553 7.490595 6.489503 42 H 11.973872 12.987620 12.826965 11.606733 10.467885 43 H 11.058999 12.229129 12.340489 11.284270 10.009237 44 H 6.898433 8.071551 8.386551 7.593277 6.334743 45 H 5.409899 6.477553 6.702182 5.914537 4.724857 46 H 6.401375 7.383355 7.271585 6.124769 4.904182 47 H 6.739650 7.889357 8.059071 7.111022 5.812729 48 H 7.804725 8.902119 8.906431 7.796802 6.521838 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386519 0.000000 29 C 2.829118 2.432021 1.386582 0.000000 30 C 2.446455 2.789036 2.382189 1.390808 0.000000 31 C 1.395497 2.379765 2.720485 2.394631 1.385362 32 H 5.244692 5.128914 5.751541 6.426463 6.513301 33 H 3.250655 3.994595 4.378956 4.171063 3.448697 34 H 3.190393 3.605417 4.991169 5.875290 5.632375 35 H 2.738305 4.010116 4.961988 5.021708 4.076624 36 H 7.258640 8.306707 9.587323 9.987654 9.142113 37 H 8.387890 9.225522 10.589769 11.211428 10.541633 38 H 10.113605 10.730832 12.117312 12.921155 12.422922 39 H 8.164161 8.243746 9.544764 10.661219 10.607510 40 H 5.881471 6.149074 7.502825 8.499164 8.314131 41 H 2.149368 1.082541 2.147438 3.406406 3.871446 42 H 3.912635 3.407841 2.148998 1.083724 2.163942 43 H 3.413119 3.872415 3.379950 2.163982 1.083938 44 H 2.843918 4.113552 5.074297 5.136964 4.185257 45 H 3.455335 4.438983 5.669891 6.125174 5.455078 46 H 3.358369 3.688136 4.795557 5.524141 5.311613 47 H 4.011500 4.716841 5.644858 5.992544 5.456951 48 H 2.671039 3.160174 3.926132 4.285408 3.935216 31 32 33 34 35 31 C 0.000000 32 H 5.954275 0.000000 33 H 2.914618 4.162258 0.000000 34 H 4.430102 5.243237 5.167845 0.000000 35 H 2.811845 7.065405 4.510098 3.499635 0.000000 36 H 7.778418 9.217371 8.198564 5.278279 5.188258 37 H 9.161313 9.317315 9.276897 5.754099 6.831104 38 H 11.067165 10.222065 11.033775 7.128084 8.952336 39 H 9.443830 8.093644 9.747705 5.015270 8.070641 40 H 7.103405 6.923089 7.697706 2.717942 5.607890 41 H 3.369297 4.923152 4.665450 3.168580 4.495861 42 H 3.388646 7.122228 4.932702 6.929108 6.027407 43 H 2.136634 7.261476 3.785237 6.553427 4.554935 44 H 2.918230 5.169855 2.584771 3.583148 2.489927 45 H 4.139896 4.684745 3.745737 2.452106 3.194042 46 H 4.316713 7.397011 6.334895 2.595530 3.060791 47 H 4.470631 8.579873 6.723580 3.866355 2.512182 48 H 3.142574 7.649767 5.715860 3.690618 2.476013 36 37 38 39 40 36 H 0.000000 37 H 2.232502 0.000000 38 H 4.672821 2.455188 0.000000 39 H 6.326128 4.959127 4.305894 0.000000 40 H 4.797663 4.301067 4.958488 2.472293 0.000000 41 H 8.237640 8.918508 10.221935 7.419502 5.479586 42 H 11.050363 12.294161 13.996148 11.648416 9.526936 43 H 9.632804 11.168382 13.152944 11.559516 9.226657 44 H 5.657488 6.924140 8.894381 8.114964 5.879400 45 H 4.795487 5.593342 7.335480 6.439276 4.344569 46 H 5.854742 6.833447 8.402313 6.358854 4.044985 47 H 5.454050 6.915302 8.807349 7.539358 5.181747 48 H 6.740172 8.084796 9.888195 8.064197 5.692000 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954917 2.522308 0.000000 44 H 4.583702 6.142125 4.650605 0.000000 45 H 4.487821 7.182053 6.123816 1.771762 0.000000 46 H 3.498614 6.486248 6.157758 4.702455 4.368824 47 H 4.865866 6.911208 6.055838 4.824533 4.894156 48 H 3.483629 5.187148 4.659228 4.424949 4.774258 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400861 0.0702150 0.0646291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6967395790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000515 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2807 1545. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28978874 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007533 -0.000030920 0.000013347 2 9 0.000008704 0.000015003 0.000009357 3 9 -0.000003536 -0.000000491 -0.000000689 4 8 -0.000060379 -0.000063359 0.000082288 5 7 -0.000121988 0.000167512 0.000091619 6 7 0.000033556 -0.000064637 -0.000115445 7 7 0.000002510 -0.000009968 -0.000011120 8 7 0.000011993 0.000022459 0.000002102 9 7 -0.010057603 0.006883305 -0.009592485 10 6 0.000003329 -0.000011433 -0.000017648 11 6 -0.000010214 0.000019884 0.000013204 12 6 0.000011309 -0.000050080 -0.000058795 13 6 0.000029098 -0.000014386 0.000001889 14 6 -0.000040374 0.000022557 -0.000092874 15 6 -0.000016679 -0.000004712 0.000005642 16 6 0.000017877 0.000008488 0.000012742 17 6 -0.000016049 0.000005310 0.000000443 18 6 0.000025478 -0.000011965 0.000002472 19 6 0.009790615 -0.006695928 0.009329405 20 6 -0.000041738 0.000028182 -0.000037248 21 6 0.000031286 -0.000032970 0.000075262 22 6 -0.000193117 0.000078339 0.000065547 23 6 0.000336293 -0.000230003 0.000323030 24 6 0.000042800 0.000030278 -0.000218847 25 6 0.000074605 -0.000036188 0.000023445 26 6 0.000115536 0.000010288 0.000012979 27 6 -0.000026169 -0.000041471 -0.000015839 28 6 -0.000002698 -0.000001267 -0.000001175 29 6 -0.000003069 -0.000000923 -0.000000161 30 6 -0.000004272 -0.000002195 -0.000000178 31 6 0.000015000 0.000020549 0.000005766 32 1 -0.000000512 0.000001534 0.000000165 33 1 -0.000007503 0.000006570 0.000016739 34 1 0.000006005 0.000010367 0.000000968 35 1 0.000009305 0.000015133 0.000001036 36 1 0.000000718 0.000003375 0.000003342 37 1 0.000009319 -0.000005165 0.000007029 38 1 0.000003739 0.000002030 -0.000007731 39 1 -0.000006105 0.000002435 -0.000000194 40 1 0.000006956 -0.000004409 0.000004235 41 1 0.000001388 0.000004525 0.000000673 42 1 -0.000003698 -0.000001144 -0.000000501 43 1 -0.000001394 0.000001314 0.000001390 44 1 -0.000068775 -0.000106329 0.000046372 45 1 0.000109572 0.000059747 0.000013859 46 1 -0.000004547 -0.000003087 0.000004743 47 1 -0.000003671 0.000003026 -0.000002753 48 1 0.000004631 0.000000820 0.000002591 ------------------------------------------------------------------- Cartesian Forces: Max 0.010057603 RMS 0.001804371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510772 RMS 0.000962775 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 Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316568 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56960 0.00000 0.00000 0.00000 0.00000 2.56960 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66528 R6 1.84154 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56766 -0.00000 0.00000 -0.00000 -0.00000 2.56766 R8 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R9 2.73352 -0.00000 0.00000 -0.00001 -0.00001 2.73351 R10 2.50690 0.00000 0.00000 0.00000 0.00000 2.50691 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R13 2.47056 -0.00001 0.00000 -0.00004 -0.00004 2.47052 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93022 0.00000 0.00000 0.00001 0.00001 2.93023 R19 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06770 0.00000 0.00000 0.00000 0.00000 2.06771 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63711 -0.00000 0.00000 -0.00001 -0.00001 2.63710 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A3 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A4 2.12241 0.00001 0.00000 0.00003 0.00003 2.12244 A5 2.24091 -0.00001 0.00000 -0.00005 -0.00005 2.24086 A6 1.77560 -0.00000 0.00000 -0.00001 -0.00001 1.77559 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02248 0.00000 0.00000 0.00000 0.00000 2.02249 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13648 -0.00001 0.00000 -0.00002 -0.00002 2.13647 A14 2.21402 0.00001 0.00000 0.00002 0.00002 2.21404 A15 1.96449 0.00000 0.00000 0.00001 0.00001 1.96450 A16 1.88053 -0.00001 0.00000 -0.00004 -0.00004 1.88050 A17 1.88265 0.00001 0.00000 0.00004 0.00004 1.88269 A18 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A19 1.90891 -0.00001 0.00000 -0.00002 -0.00002 1.90889 A20 1.89202 -0.00000 0.00000 -0.00001 -0.00001 1.89202 A21 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A22 1.92675 0.00000 0.00000 0.00001 0.00001 1.92676 A23 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A24 1.90532 -0.00001 0.00000 -0.00002 -0.00002 1.90531 A25 1.92163 0.00001 0.00000 0.00003 0.00003 1.92166 A26 1.92995 -0.00001 0.00000 -0.00002 -0.00002 1.92993 A27 1.93911 0.00000 0.00000 0.00001 0.00001 1.93912 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92625 A29 1.88104 -0.00000 0.00000 -0.00001 -0.00001 1.88103 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88842 0.00000 0.00000 0.00000 0.00000 1.88842 A39 1.98742 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08857 -0.00000 0.00000 -0.00001 -0.00001 2.08856 A47 2.20325 -0.00001 0.00000 -0.00004 -0.00004 2.20321 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11555 A49 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08071 0.00001 0.00000 0.00002 0.00002 2.08073 A65 2.09176 -0.00001 0.00000 -0.00004 -0.00004 2.09172 A66 2.10477 0.00000 0.00000 0.00001 0.00001 2.10477 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A71 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A72 2.06905 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 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0.00000 0.00000 0.00001 0.00001 -3.14131 D30 1.14611 0.00012 0.00000 0.00038 0.00038 1.14650 D31 -3.02349 0.00012 0.00000 0.00039 0.00039 -3.02310 D32 -0.90179 0.00011 0.00000 0.00037 0.00037 -0.90142 D33 -3.03055 0.00011 0.00000 0.00035 0.00035 -3.03020 D34 -0.91696 0.00011 0.00000 0.00035 0.00035 -0.91661 D35 1.20473 0.00010 0.00000 0.00033 0.00033 1.20507 D36 -0.94624 0.00010 0.00000 0.00033 0.00033 -0.94591 D37 1.16734 0.00010 0.00000 0.00034 0.00034 1.16768 D38 -2.99415 0.00010 0.00000 0.00032 0.00032 -2.99383 D39 -1.00599 0.00001 0.00000 0.00003 0.00003 -1.00596 D40 1.13304 0.00001 0.00000 0.00003 0.00003 1.13307 D41 -3.09122 0.00001 0.00000 0.00003 0.00003 -3.09119 D42 -3.11241 0.00001 0.00000 0.00003 0.00003 -3.11238 D43 -0.97337 0.00001 0.00000 0.00004 0.00004 -0.97334 D44 1.08555 0.00001 0.00000 0.00003 0.00003 1.08558 D45 1.05413 0.00001 0.00000 0.00002 0.00002 1.05415 D46 -3.09002 0.00001 0.00000 0.00002 0.00002 -3.09000 D47 -1.03110 0.00000 0.00000 0.00002 0.00002 -1.03108 D48 -0.00302 0.00004 0.00000 0.00013 0.00013 -0.00289 D49 -3.11248 0.00004 0.00000 0.00012 0.00012 -3.11236 D50 2.07568 0.00005 0.00000 0.00015 0.00015 2.07583 D51 -1.03377 0.00004 0.00000 0.00013 0.00013 -1.03364 D52 -2.10054 0.00004 0.00000 0.00013 0.00013 -2.10040 D53 1.07320 0.00004 0.00000 0.00012 0.00012 1.07332 D54 1.01929 0.00001 0.00000 0.00002 0.00002 1.01932 D55 3.11569 0.00001 0.00000 0.00002 0.00002 3.11571 D56 -1.07370 0.00001 0.00000 0.00002 0.00002 -1.07368 D57 -1.12135 0.00000 0.00000 0.00000 0.00000 -1.12135 D58 0.97504 0.00000 0.00000 0.00000 0.00000 0.97505 D59 3.06883 0.00000 0.00000 0.00000 0.00000 3.06884 D60 3.09067 0.00000 0.00000 0.00001 0.00001 3.09068 D61 -1.09612 0.00000 0.00000 0.00001 0.00001 -1.09610 D62 0.99767 0.00000 0.00000 0.00001 0.00001 0.99769 D63 2.27254 0.00002 0.00000 0.00007 0.00007 2.27262 D64 -0.87303 0.00002 0.00000 0.00005 0.00005 -0.87298 D65 -1.86245 0.00003 0.00000 0.00008 0.00008 -1.86236 D66 1.27516 0.00002 0.00000 0.00007 0.00007 1.27523 D67 0.21823 0.00003 0.00000 0.00008 0.00008 0.21831 D68 -2.92734 0.00002 0.00000 0.00006 0.00006 -2.92728 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D71 3.11557 0.00000 0.00000 0.00001 0.00001 3.11557 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00836 0.00000 0.00000 0.00001 0.00001 3.00837 D74 -0.13397 0.00000 0.00000 0.00001 0.00001 -0.13396 D75 -0.14247 0.00000 0.00000 0.00001 0.00001 -0.14246 D76 2.99838 0.00000 0.00000 0.00001 0.00001 2.99840 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.01582 0.00000 0.00000 0.00000 0.00000 -0.01582 D79 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13804 -0.00000 0.00000 -0.00000 -0.00000 -3.13804 D82 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D83 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00841 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D94 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D98 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11675 -0.00001 0.00000 -0.00002 -0.00002 -3.11677 D102 0.02230 -0.00001 0.00000 -0.00002 -0.00002 0.02228 D103 -0.00560 -0.00000 0.00000 -0.00001 -0.00001 -0.00561 D104 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D105 -0.00004 0.00002 0.00000 0.00005 0.00005 0.00001 D106 3.11662 0.00001 0.00000 0.00002 0.00002 3.11664 D107 -3.11059 0.00001 0.00000 0.00004 0.00004 -3.11055 D108 0.00607 0.00000 0.00000 0.00001 0.00001 0.00608 D109 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D113 -3.13761 0.00000 0.00000 0.00001 0.00001 -3.13761 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00287 0.00000 0.00000 0.00001 0.00001 0.00287 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D117 -0.00252 -0.00000 0.00000 -0.00001 -0.00001 -0.00253 D118 3.13382 -0.00001 0.00000 -0.00002 -0.00002 3.13380 D119 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D121 3.11498 -0.00001 0.00000 -0.00003 -0.00003 3.11495 D122 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D123 -0.02146 -0.00001 0.00000 -0.00002 -0.00002 -0.02149 D124 -3.13846 0.00000 0.00000 0.00001 0.00001 -3.13845 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031900 0.000006 NO RMS Displacement 0.003166 0.000004 NO Predicted change in Energy=-8.272297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898242 8.113431 6.742349 2 9 0 -1.875014 10.888624 2.945012 3 9 0 2.409344 9.399843 -0.036753 4 8 0 1.161701 8.354723 4.470412 5 7 0 1.095086 11.269501 4.970826 6 7 0 2.337426 11.025377 5.463973 7 7 0 2.340397 12.887614 4.154624 8 7 0 -0.469421 7.312824 6.523386 9 7 0 3.573343 3.997959 12.056148 10 6 0 3.035550 12.026524 4.944178 11 6 0 1.122333 12.371414 4.193009 12 6 0 -0.002061 10.353224 5.192417 13 6 0 0.023315 9.147947 4.217193 14 6 0 -1.280314 8.306406 4.407295 15 6 0 -1.282317 7.081082 3.494055 16 6 0 -1.425578 7.885192 5.839795 17 6 0 -2.153823 7.390468 8.104199 18 6 0 -0.858942 7.027912 7.815209 19 6 0 2.827673 4.508067 11.344796 20 6 0 0.083991 6.384197 8.730787 21 6 0 -0.219081 6.222557 10.092588 22 6 0 0.673553 5.608125 10.952349 23 6 0 1.904726 5.139182 10.464573 24 6 0 2.220714 5.297892 9.106294 25 6 0 1.318035 5.913185 8.255420 26 6 0 0.138077 9.638482 2.783388 27 6 0 1.234339 9.282007 1.996113 28 6 0 1.339314 9.761674 0.699450 29 6 0 0.388843 10.597849 0.133741 30 6 0 -0.705962 10.964903 0.908996 31 6 0 -0.808579 10.484658 2.204395 32 1 0 4.090395 12.140425 5.153908 33 1 0 0.238891 12.755688 3.700707 34 1 0 0.999980 7.907494 5.320978 35 1 0 -2.130741 8.945386 4.150938 36 1 0 -2.705435 7.260111 9.024053 37 1 0 -1.160179 6.590129 10.489132 38 1 0 0.429688 5.490694 12.002685 39 1 0 3.170756 4.935846 8.727950 40 1 0 1.560211 6.030265 7.204783 41 1 0 1.999672 8.633624 2.403246 42 1 0 0.506295 10.952742 -0.883468 43 1 0 -1.477300 11.621736 0.523601 44 1 0 -0.931959 10.916070 5.088121 45 1 0 0.067436 9.989314 6.220135 46 1 0 -0.411130 6.454107 3.698244 47 1 0 -2.183339 6.484036 3.650875 48 1 0 -1.251029 7.382501 2.443850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813362 0.000000 3 F 8.705259 5.427994 0.000000 4 O 4.658654 4.239002 4.792016 0.000000 5 N 5.389409 3.615313 5.504429 2.958172 0.000000 6 N 6.125837 4.910042 5.736333 3.082512 1.358748 7 N 7.545361 4.819628 5.453159 4.694267 2.198926 8 N 2.566727 5.250409 7.461793 2.821493 4.529174 9 N 9.330327 12.656171 13.295620 9.074184 10.450783 10 C 7.331821 5.422649 5.665797 4.149444 2.083073 11 C 6.387062 3.569349 5.327055 4.026450 1.349057 12 C 3.975780 2.974128 5.836782 2.422734 1.446512 13 C 3.997765 2.872639 4.883916 1.410407 2.493522 14 C 2.847350 3.026514 5.878669 2.443309 3.839274 15 C 3.772052 3.892315 5.609957 2.923809 5.037435 16 C 1.742250 4.195517 7.178761 2.964740 4.308410 17 C 1.712154 6.239555 9.546475 5.012674 5.951498 18 C 2.547180 6.297327 8.829556 4.126875 5.468072 19 C 8.183354 11.549162 12.395327 8.051670 9.452319 20 C 3.979680 7.589648 9.558825 4.816142 6.247064 21 C 4.688007 8.694949 10.936512 6.169405 7.309659 22 C 6.062869 9.924530 11.753742 7.056741 8.246664 23 C 6.765324 10.192464 11.343973 6.842643 8.271492 24 C 6.302318 9.273223 10.022818 5.653064 7.350459 25 C 4.990738 7.946760 9.061339 4.506866 6.287160 26 C 5.217124 2.375187 3.628884 2.354122 2.891535 27 C 6.400824 3.626252 2.350971 2.643347 3.580285 28 C 7.562420 4.079763 1.348288 4.028797 4.536281 29 C 7.787872 3.621166 2.355146 4.943241 4.934297 30 C 6.853100 2.349013 3.612338 4.794255 4.453652 31 C 5.530138 1.359774 4.068734 3.681502 3.448631 32 H 8.220758 6.483234 6.105709 4.834868 3.124724 33 H 6.375244 2.919863 5.471852 4.562074 2.134251 34 H 4.154376 4.774719 5.737481 0.974490 3.381529 35 H 2.827828 2.301267 6.193194 3.360226 4.059518 36 H 2.443666 7.128145 10.622505 6.073596 6.851847 37 H 4.402238 8.712164 11.464303 6.688043 7.578552 38 H 6.754629 10.793088 12.812047 8.091579 9.126029 39 H 7.132489 9.712761 9.865446 5.818217 7.651115 40 H 4.942796 7.317792 8.032118 3.610915 5.714586 41 H 6.564142 4.515720 2.590081 2.247922 3.789273 42 H 8.820750 4.509102 2.598080 5.986926 5.892348 43 H 7.280116 2.561027 4.511852 5.763246 5.149665 44 H 3.802304 2.341586 6.302982 3.365335 2.060967 45 H 3.547801 3.912583 6.706762 2.632648 2.062938 46 H 4.266809 4.730249 5.530156 2.585031 5.203477 47 H 3.566963 4.471431 6.572158 3.919235 5.949035 48 H 4.660972 3.596306 4.860184 3.297489 5.196021 6 7 8 9 10 6 N 0.000000 7 N 2.276473 0.000000 8 N 4.773237 6.677155 0.000000 9 N 9.714364 11.957433 7.612078 0.000000 10 C 1.326597 1.359451 6.082573 10.739051 0.000000 11 C 2.214410 1.323487 5.792553 11.745261 2.084131 12 C 2.449230 3.603784 3.351707 10.014176 3.476871 13 C 3.230219 4.399761 2.988142 10.028674 4.229453 14 C 4.647302 5.844730 2.474388 10.031235 5.723129 15 C 5.704435 6.875771 3.145052 10.314676 6.723409 16 C 4.915506 6.484335 1.307340 8.873717 6.152595 17 C 6.352533 8.125009 2.311322 7.741283 7.642535 18 C 5.632478 7.613919 1.379024 6.841881 6.956724 19 C 8.792028 11.052277 6.479467 1.149894 9.876149 20 C 6.106602 8.266018 2.457891 5.378452 7.408505 21 C 7.143310 9.286190 3.740395 4.815277 8.413369 22 C 7.889065 10.098435 4.881403 3.495682 9.103460 23 C 7.735666 10.002173 5.088639 2.572895 8.898821 24 C 6.788535 9.062960 4.238891 3.495865 7.953720 25 C 5.913192 8.155024 2.855509 4.816642 7.161501 26 C 3.734454 4.157807 4.445821 11.384228 4.332102 27 C 4.035119 4.345450 5.222708 11.601570 4.412235 28 C 5.029299 4.765700 6.571652 12.930038 5.101419 29 C 5.691320 5.021861 7.235715 13.994406 5.673312 30 C 5.478474 4.848837 6.701866 13.824245 5.604341 31 C 4.562298 4.415160 5.369287 12.583145 4.965993 32 H 2.100565 2.149267 6.780348 10.686815 1.081507 33 H 3.241440 2.154014 6.172033 12.555071 3.146300 34 H 3.395645 5.287598 1.989612 8.201779 4.609982 35 H 5.100484 5.960894 3.324718 10.931878 6.067388 36 H 7.230618 8.991137 3.354977 7.697941 8.504292 37 H 7.560218 9.593662 4.089814 5.619708 8.826384 38 H 8.776499 10.952502 5.843909 3.480472 9.966450 39 H 6.959193 9.210614 4.874527 3.481180 8.038216 40 H 5.346553 7.545555 2.495730 5.631937 6.575871 41 H 3.899052 4.613009 4.981615 10.823324 4.363616 42 H 6.606687 5.700003 8.310386 15.006980 6.442949 43 H 6.270171 5.418633 7.455197 14.718377 6.330179 44 H 3.292733 3.932775 3.906061 10.803306 4.122494 45 H 2.607309 4.222893 2.746594 9.069001 3.819422 46 H 5.618618 7.012075 2.953341 9.579314 6.669616 47 H 6.659460 7.856447 3.446117 10.486592 7.721956 48 H 5.938745 6.792007 4.154321 11.275016 6.796569 11 12 13 14 15 11 C 0.000000 12 C 2.517174 0.000000 13 C 3.405755 1.550613 0.000000 14 C 4.726830 2.537679 1.563259 0.000000 15 C 5.853075 3.902615 2.549418 1.528212 0.000000 16 C 5.415712 2.921760 2.515289 1.500193 2.483871 17 C 7.130247 4.678299 4.789309 3.907565 4.701987 18 C 6.752688 4.320994 4.268331 3.664148 4.342172 19 C 10.765150 8.945671 8.955202 8.912456 9.227490 20 C 7.583952 5.317955 5.292875 4.924307 5.456722 21 C 8.626289 6.412580 6.567871 6.147455 6.738559 22 C 9.572468 7.493279 7.636457 7.344116 7.849916 23 C 9.604677 7.656220 7.657654 7.540982 7.906728 24 C 8.682253 6.768718 6.599606 6.587029 6.851878 25 C 7.632182 5.553250 5.333598 5.223696 5.549452 26 C 3.228731 2.516727 1.519734 2.534430 3.010459 27 C 3.792536 3.590619 2.533327 3.617883 3.663531 28 C 4.366094 4.726094 3.805657 4.767428 4.676359 29 C 4.490122 5.079650 4.348609 5.128358 5.143164 30 C 4.013188 4.383756 3.844130 4.431205 4.700934 31 C 3.353036 3.097744 2.555425 3.133701 3.670420 32 H 3.128270 4.465844 5.135514 6.640907 7.564264 33 H 1.081896 2.838149 3.650894 4.754300 5.878600 34 H 4.605851 2.646169 1.926380 2.488712 3.038007 35 H 4.724609 2.756440 2.164573 1.094184 2.151034 36 H 8.007259 5.617563 5.840882 4.943699 5.712985 37 H 8.847275 6.599797 6.876068 6.320505 7.013349 38 H 10.431448 8.379162 8.611303 8.279027 8.823666 39 H 8.947032 7.205189 6.927850 7.059799 7.198997 40 H 7.033682 5.017797 4.583415 4.590789 4.791001 41 H 4.236042 3.839718 2.731468 3.857667 3.791002 42 H 5.306859 6.126518 5.432062 6.179582 6.111595 43 H 4.559020 5.057993 4.691918 5.110117 5.429470 44 H 2.671960 1.091964 2.190280 2.719416 4.167845 45 H 3.300976 1.092459 2.172930 2.816914 4.208464 46 H 6.132766 4.195594 2.777557 2.165467 1.092592 47 H 6.773669 4.701589 3.505204 2.169944 1.092198 48 H 5.794968 4.235533 2.808112 2.170155 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429531 0.000000 18 C 2.226717 1.375384 0.000000 19 C 7.733057 6.604923 5.691988 0.000000 20 C 3.590212 2.532392 1.463480 4.228558 0.000000 21 C 4.722948 3.010138 2.498894 3.713518 1.404451 22 C 5.977424 4.391214 3.769082 2.450383 2.425945 23 C 6.326142 5.206868 4.268991 1.423001 2.805557 24 C 5.537110 4.951732 3.760871 2.450125 2.426242 25 C 4.153490 3.776114 2.485082 3.714513 1.403813 26 C 3.854953 6.214290 5.755723 10.336962 6.779738 27 C 4.878539 7.236455 6.582146 10.617301 7.421350 28 C 6.130983 8.523786 7.933461 11.964070 8.802587 29 C 6.573407 8.959947 8.561914 12.989268 9.578987 30 C 5.857921 8.163567 7.951043 12.770404 9.098752 31 C 4.511545 6.796424 6.590362 11.510382 7.759139 32 H 7.000243 8.381919 7.597121 9.908302 7.872705 33 H 5.573857 7.341758 7.137352 11.539374 8.119211 34 H 2.480524 4.237937 3.232715 7.154226 3.845291 35 H 2.115065 4.248126 4.326784 9.799350 5.695589 36 H 3.488303 1.080462 2.219179 6.601127 2.938389 37 H 4.833629 2.704770 2.726217 4.579313 2.163827 38 H 6.867085 5.047956 4.643119 2.673707 3.409278 39 H 6.177894 5.896217 4.631231 2.673684 3.409670 40 H 3.770794 4.056249 2.687047 4.589472 2.152482 41 H 4.909415 7.162250 6.327664 9.882161 6.983374 42 H 7.638341 10.027172 9.640288 14.016172 10.652879 43 H 6.498180 8.707857 8.640205 13.646807 9.860392 44 H 3.161470 4.797869 4.749749 9.713049 5.902460 45 H 2.607888 3.903549 3.488888 7.995319 4.393235 46 H 2.768276 4.829720 4.180813 8.529167 5.057324 47 H 2.707178 4.544732 4.403580 9.392078 5.563835 48 H 3.437384 5.731898 5.397311 10.204167 6.504188 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789333 2.428553 1.403553 0.000000 25 C 2.415289 2.789595 2.413223 1.384703 0.000000 26 C 8.075921 9.124825 9.075536 7.947153 6.724082 27 C 8.776421 9.696703 9.451309 8.209798 7.108790 28 C 10.158000 11.082289 10.818722 9.559144 8.479622 29 C 10.894557 11.917243 11.782234 10.580738 9.421844 30 C 10.347234 11.465908 11.491900 10.386344 9.142558 31 C 8.985354 10.124425 10.206208 9.149610 7.876278 32 H 8.830815 9.379107 9.055259 8.120180 7.488916 33 H 9.151376 10.191315 10.321631 9.421610 8.290345 34 H 5.205130 6.091468 5.910896 4.756977 3.562215 35 H 6.809658 8.078400 8.404413 7.536241 6.159145 36 H 2.898317 4.226694 5.275132 5.303208 4.311997 37 H 1.085367 2.131073 3.391090 3.874604 3.404301 38 H 2.145925 1.084651 2.159881 3.410870 3.874230 39 H 3.874127 3.411148 2.158713 1.084805 2.147335 40 H 3.397392 3.874095 3.396903 2.142050 1.084525 41 H 8.358354 9.165118 8.786645 7.490448 6.489480 42 H 11.973914 12.987665 12.826969 11.606546 10.467824 43 H 11.058922 12.229000 12.340362 11.284012 10.009120 44 H 6.897967 8.071004 8.386027 7.592693 6.334281 45 H 5.409847 6.477348 6.701841 5.914048 4.724533 46 H 6.401417 7.383377 7.271549 6.124577 4.904128 47 H 6.739611 7.889270 8.058995 7.110853 5.812687 48 H 7.804715 8.902077 8.906361 7.796586 6.521758 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386519 0.000000 29 C 2.829116 2.432023 1.386583 0.000000 30 C 2.446454 2.789037 2.382189 1.390808 0.000000 31 C 1.395494 2.379761 2.720480 2.394627 1.385361 32 H 5.244034 5.128282 5.750573 6.425193 6.512001 33 H 3.250940 3.995374 4.379794 4.171570 3.448667 34 H 3.190386 3.605404 4.991157 5.875281 5.632368 35 H 2.738267 4.010031 4.961892 5.021634 4.076596 36 H 7.258657 8.306733 9.587326 9.987627 9.142074 37 H 8.387873 9.225579 10.589808 11.211397 10.541535 38 H 10.113586 10.730937 12.117417 12.921166 12.422826 39 H 8.163929 8.243570 9.544610 10.661038 10.607285 40 H 5.881363 6.149005 7.502770 8.499092 8.314032 41 H 2.149368 1.082540 2.147438 3.406407 3.871447 42 H 3.912633 3.407842 2.148999 1.083724 2.163941 43 H 3.413118 3.872416 3.379951 2.163983 1.083938 44 H 2.844117 4.113821 5.074618 5.137282 4.185516 45 H 3.455330 4.438954 5.669873 6.125178 5.455100 46 H 3.358397 3.688066 4.795499 5.524150 5.311695 47 H 4.011488 4.716715 5.644723 5.992479 5.456987 48 H 2.671021 3.160007 3.925974 4.285353 3.935286 31 32 33 34 35 31 C 0.000000 32 H 5.953245 0.000000 33 H 2.914398 4.162262 0.000000 34 H 4.430096 5.243689 5.168126 0.000000 35 H 2.811850 7.065178 4.509575 3.499660 0.000000 36 H 7.778399 9.218394 8.198075 5.278443 5.188224 37 H 9.161214 9.318741 9.276543 5.754264 6.830954 38 H 11.067044 10.223769 11.033558 7.128209 8.952129 39 H 9.443579 8.094780 9.747766 5.015019 8.070397 40 H 7.103286 6.924014 7.697776 2.717825 5.607765 41 H 3.369294 4.922897 4.666387 3.168565 4.495768 42 H 3.388642 7.120833 4.933232 6.929099 6.027328 43 H 2.136633 7.260027 3.784859 6.553421 4.554932 44 H 2.918427 5.169856 2.584570 3.583035 2.489776 45 H 4.139920 4.684902 3.745630 2.451958 3.194268 46 H 4.316815 7.397086 6.335018 2.595541 3.060795 47 H 4.470710 8.579835 6.723340 3.866393 2.512185 48 H 3.142687 7.649383 5.715828 3.690600 2.476015 36 37 38 39 40 36 H 0.000000 37 H 2.232297 0.000000 38 H 4.672481 2.455051 0.000000 39 H 6.326097 4.959376 4.306415 0.000000 40 H 4.797708 4.301269 4.958738 2.472174 0.000000 41 H 8.237697 8.918637 10.222137 7.419358 5.479540 42 H 11.050326 12.294127 13.996170 11.648250 9.526874 43 H 9.632744 11.168234 13.152781 11.559277 9.226549 44 H 5.657103 6.923639 8.893817 8.114413 5.878968 45 H 4.795761 5.593375 7.335305 6.438732 4.344190 46 H 5.854718 6.833429 8.402315 6.358692 4.044953 47 H 5.453982 6.915192 8.807234 7.539225 5.181732 48 H 6.740129 8.084719 9.888128 8.064007 5.691933 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954918 2.522309 0.000000 44 H 4.583948 6.142458 4.650828 0.000000 45 H 4.487769 7.182059 6.123848 1.771757 0.000000 46 H 3.498467 6.486252 6.157878 4.702355 4.368828 47 H 4.865684 6.911131 6.055930 4.824371 4.894289 48 H 3.483391 5.187085 4.659363 4.424939 4.774323 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402527 0.0702625 0.0646808 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5842721248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000542 0.000207 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2608 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3407 1023. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904313 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008509 0.000001175 -0.000064161 2 9 0.000008294 0.000017662 0.000008118 3 9 -0.000000864 -0.000001174 -0.000002910 4 8 -0.000053007 -0.000057110 0.000071837 5 7 -0.000121368 0.000169177 0.000089519 6 7 0.000031317 -0.000063616 -0.000116548 7 7 0.000006679 -0.000008319 -0.000011051 8 7 0.000000261 0.000029102 0.000026247 9 7 0.030567978 -0.020909729 0.029137286 10 6 0.000004068 -0.000009218 -0.000019131 11 6 -0.000010918 0.000017728 0.000016174 12 6 0.000008482 -0.000053804 -0.000057438 13 6 0.000019325 -0.000021314 0.000001424 14 6 -0.000038651 0.000017364 -0.000089296 15 6 -0.000014352 0.000004393 0.000001644 16 6 -0.000050505 0.000043444 -0.000011081 17 6 0.000051472 -0.000023736 0.000001123 18 6 -0.000076083 0.000024538 -0.000009691 19 6 -0.029731943 0.020343125 -0.028348195 20 6 0.000133488 -0.000082243 0.000115458 21 6 -0.000088545 0.000096217 -0.000228717 22 6 0.000598306 -0.000235315 -0.000198769 23 6 -0.001012621 0.000697548 -0.000984571 24 6 -0.000122635 -0.000091383 0.000661556 25 6 -0.000219332 0.000118340 -0.000070627 26 6 0.000119946 0.000011594 0.000016915 27 6 -0.000027375 -0.000040385 -0.000017754 28 6 -0.000005664 -0.000000360 -0.000000064 29 6 -0.000001653 -0.000001432 -0.000001120 30 6 -0.000005509 -0.000001753 0.000000108 31 6 0.000015827 0.000019939 0.000005516 32 1 -0.000000209 0.000001776 0.000000020 33 1 -0.000007383 0.000006052 0.000016502 34 1 -0.000006284 0.000002326 0.000015400 35 1 0.000009436 0.000015364 -0.000001625 36 1 0.000007637 0.000000470 -0.000000546 37 1 -0.000019057 0.000014503 -0.000017627 38 1 0.000001592 -0.000004749 0.000023934 39 1 0.000023440 -0.000009150 -0.000005449 40 1 -0.000018110 0.000011215 -0.000014998 41 1 0.000001315 0.000004249 0.000001821 42 1 -0.000003622 -0.000001136 -0.000000740 43 1 -0.000001491 0.000001513 0.000001101 44 1 -0.000069215 -0.000107444 0.000047014 45 1 0.000109094 0.000057413 0.000012703 46 1 -0.000003885 -0.000003786 0.000004893 47 1 -0.000004563 0.000003437 -0.000001263 48 1 0.000005395 -0.000002507 -0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.030567978 RMS 0.005480899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122120 RMS 0.002924057 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 -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314975 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56960 0.00000 0.00000 0.00000 0.00000 2.56960 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66528 -0.00000 0.00000 -0.00000 -0.00000 2.66528 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56766 -0.00000 0.00000 -0.00000 -0.00000 2.56766 R8 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R9 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R10 2.50691 0.00000 0.00000 0.00000 0.00000 2.50691 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R13 2.47052 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93023 -0.00000 0.00000 -0.00000 -0.00000 2.93023 R19 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83496 R25 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85549 -0.00001 0.00000 -0.00001 -0.00001 1.85548 A3 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A4 2.12244 0.00001 0.00000 0.00001 0.00001 2.12245 A5 2.24086 -0.00001 0.00000 -0.00002 -0.00002 2.24085 A6 1.77559 0.00000 0.00000 0.00000 0.00000 1.77559 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13647 -0.00001 0.00000 -0.00001 -0.00001 2.13646 A14 2.21404 0.00001 0.00000 0.00001 0.00001 2.21405 A15 1.96450 0.00001 0.00000 0.00001 0.00001 1.96451 A16 1.88050 -0.00001 0.00000 -0.00001 -0.00001 1.88048 A17 1.88269 0.00001 0.00000 0.00002 0.00002 1.88271 A18 1.93319 0.00000 0.00000 0.00000 0.00000 1.93319 A19 1.90889 -0.00001 0.00000 -0.00001 -0.00001 1.90888 A20 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A21 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A22 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A23 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A24 1.90531 -0.00001 0.00000 -0.00001 -0.00001 1.90529 A25 1.92166 0.00001 0.00000 0.00001 0.00001 1.92167 A26 1.92993 0.00000 0.00000 0.00001 0.00001 1.92993 A27 1.93912 0.00001 0.00000 0.00001 0.00001 1.93913 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88842 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08857 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11555 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08071 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09176 A66 2.10477 -0.00000 0.00000 -0.00000 -0.00000 2.10477 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A81 2.07851 0.00000 0.00000 0.00000 0.00000 2.07851 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.15066 0.00000 0.00000 0.00000 0.00000 2.15066 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D2 3.13786 -0.00001 0.00000 -0.00001 -0.00001 3.13785 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D5 1.24435 -0.00001 0.00000 -0.00001 -0.00001 1.24434 D6 -0.85625 0.00000 0.00000 0.00000 0.00000 -0.85625 D7 -2.95580 -0.00000 0.00000 -0.00000 -0.00000 -2.95580 D8 0.00850 0.00001 0.00000 0.00001 0.00001 0.00850 D9 3.05348 -0.00004 0.00000 -0.00004 -0.00004 3.05344 D10 -0.01046 -0.00001 0.00000 -0.00001 -0.00001 -0.01046 D11 -3.13423 -0.00001 0.00000 -0.00001 -0.00001 -3.13424 D12 -3.04704 0.00004 0.00000 0.00005 0.00005 -3.04700 D13 0.11236 0.00004 0.00000 0.00004 0.00004 0.11241 D14 -1.40810 0.00009 0.00000 0.00010 0.00010 -1.40800 D15 2.73862 0.00010 0.00000 0.00010 0.00010 2.73872 D16 0.69940 0.00010 0.00000 0.00011 0.00011 0.69951 D17 1.61739 0.00004 0.00000 0.00004 0.00004 1.61743 D18 -0.51908 0.00004 0.00000 0.00005 0.00005 -0.51904 D19 -2.55830 0.00004 0.00000 0.00005 0.00005 -2.55825 D20 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.12787 -0.00000 0.00000 -0.00000 -0.00000 3.12786 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D24 0.00720 0.00000 0.00000 0.00000 0.00000 0.00721 D25 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D26 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D27 3.14067 0.00001 0.00000 0.00001 0.00001 3.14067 D28 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D29 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D30 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0.00003 0.21834 D68 -2.92728 0.00002 0.00000 0.00002 0.00002 -2.92726 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D71 3.11557 0.00000 0.00000 0.00000 0.00000 3.11557 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00837 -0.00000 0.00000 -0.00000 -0.00000 3.00836 D74 -0.13396 -0.00000 0.00000 -0.00000 -0.00000 -0.13396 D75 -0.14246 0.00000 0.00000 0.00000 0.00000 -0.14246 D76 2.99840 -0.00000 0.00000 -0.00000 -0.00000 2.99839 D77 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.01582 -0.00000 0.00000 -0.00000 -0.00000 -0.01582 D79 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D82 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14001 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11677 -0.00001 0.00000 -0.00001 -0.00001 -3.11678 D102 0.02228 -0.00001 0.00000 -0.00001 -0.00001 0.02227 D103 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00562 D104 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D105 0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 D106 3.11664 0.00001 0.00000 0.00001 0.00001 3.11665 D107 -3.11055 0.00001 0.00000 0.00001 0.00001 -3.11054 D108 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13761 0.00000 0.00000 0.00000 0.00000 -3.13760 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D116 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D117 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D118 3.13380 -0.00001 0.00000 -0.00001 -0.00001 3.13379 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D121 3.11495 -0.00001 0.00000 -0.00001 -0.00001 3.11494 D122 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D123 -0.02149 -0.00001 0.00000 -0.00001 -0.00001 -0.02149 D124 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13844 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031492 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.272253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898814 8.113934 6.741708 2 9 0 -1.874934 10.889156 2.944453 3 9 0 2.409501 9.399774 -0.036904 4 8 0 1.161322 8.354873 4.470152 5 7 0 1.094811 11.269753 4.970483 6 7 0 2.337176 11.025579 5.463540 7 7 0 2.340111 12.887873 4.154271 8 7 0 -0.470039 7.313174 6.522975 9 7 0 3.590008 3.985939 12.072790 10 6 0 3.035291 12.026734 4.943746 11 6 0 1.122037 12.371696 4.192708 12 6 0 -0.002341 10.353475 5.192048 13 6 0 0.023037 9.148204 4.216816 14 6 0 -1.280682 8.306784 4.406786 15 6 0 -1.282708 7.081454 3.493553 16 6 0 -1.426114 7.885605 5.839281 17 6 0 -2.154518 7.390915 8.103643 18 6 0 -0.859645 7.028276 7.814783 19 6 0 2.827212 4.507843 11.345079 20 6 0 0.083243 6.384481 8.730462 21 6 0 -0.219813 6.222824 10.092162 22 6 0 0.672907 5.608267 10.951963 23 6 0 1.903863 5.139333 10.464385 24 6 0 2.219827 5.298024 9.106377 25 6 0 1.317220 5.913410 8.255284 26 6 0 0.137997 9.638729 2.783023 27 6 0 1.234286 9.282107 1.995852 28 6 0 1.339448 9.761751 0.699196 29 6 0 0.389142 10.598050 0.133392 30 6 0 -0.705686 10.965256 0.908543 31 6 0 -0.808489 10.485031 2.203935 32 1 0 4.090151 12.140604 5.153418 33 1 0 0.238571 12.756003 3.700474 34 1 0 0.999456 7.907661 5.320710 35 1 0 -2.131026 8.945838 4.150338 36 1 0 -2.706208 7.260597 9.023452 37 1 0 -1.160909 6.590431 10.488705 38 1 0 0.429006 5.490827 12.002304 39 1 0 3.169890 4.935915 8.728109 40 1 0 1.559511 6.030455 7.204663 41 1 0 1.999495 8.633624 2.403062 42 1 0 0.506739 10.952922 -0.883808 43 1 0 -1.476897 11.622193 0.523073 44 1 0 -0.932229 10.916334 5.087738 45 1 0 0.067125 9.989548 6.219762 46 1 0 -0.411600 6.454399 3.697835 47 1 0 -2.183803 6.484495 3.650290 48 1 0 -1.251287 7.382858 2.443347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813454 0.000000 3 F 8.705239 5.427995 0.000000 4 O 4.658618 4.239010 4.792007 0.000000 5 N 5.389386 3.615113 5.504467 2.958257 0.000000 6 N 6.125927 4.909815 5.736145 3.082551 1.358748 7 N 7.545308 4.819247 5.453219 4.694403 2.198928 8 N 2.566712 5.250447 7.461747 2.821446 4.529184 9 N 9.357649 12.682529 13.317204 9.098692 10.474862 10 C 7.331868 5.422321 5.665634 4.149532 2.083074 11 C 6.386955 3.569020 5.327242 4.026585 1.349057 12 C 3.975746 2.974095 5.836820 2.422737 1.446513 13 C 3.997751 2.872650 4.883916 1.410406 2.493529 14 C 2.847350 3.026582 5.878645 2.443300 3.839259 15 C 3.772045 3.892407 5.609915 2.923803 5.037437 16 C 1.742228 4.195568 7.178733 2.964717 4.308403 17 C 1.712192 6.239640 9.546429 5.012611 5.951489 18 C 2.547225 6.297406 8.829514 4.126830 5.468096 19 C 8.184271 11.549972 12.395766 8.052294 9.453048 20 C 3.979801 7.589761 9.558776 4.816113 6.247128 21 C 4.688164 8.695046 10.936375 6.169292 7.309674 22 C 6.063151 9.924692 11.753574 7.056647 8.246729 23 C 6.765521 10.192602 11.343901 6.842651 8.271612 24 C 6.302499 9.273464 10.022970 5.653259 7.350702 25 C 4.990808 7.946876 9.061358 4.506913 6.287273 26 C 5.217127 2.375188 3.628887 2.354121 2.891490 27 C 6.400805 3.626252 2.350973 2.643341 3.580310 28 C 7.562415 4.079764 1.348290 4.028790 4.536277 29 C 7.787897 3.621166 2.355147 4.943237 4.934228 30 C 6.853150 2.349013 3.612339 4.794255 4.453523 31 C 5.530185 1.359775 4.068735 3.681504 3.448496 32 H 8.220850 6.482892 6.105422 4.834941 3.124725 33 H 6.375037 2.919519 5.472222 4.562217 2.134247 34 H 4.154311 4.774728 5.737478 0.974498 3.381629 35 H 2.827855 2.301353 6.193177 3.360220 4.059464 36 H 2.443693 7.128232 10.622458 6.073530 6.851835 37 H 4.402427 8.712325 11.464235 6.687973 7.578595 38 H 6.754920 10.793274 12.811900 8.091499 9.126105 39 H 7.132655 9.712981 9.865581 5.818403 7.651354 40 H 4.942861 7.317908 8.032129 3.610959 5.714696 41 H 6.564097 4.515720 2.590082 2.247910 3.789364 42 H 8.820779 4.509103 2.598080 5.986921 5.892277 43 H 7.280189 2.561026 4.511852 5.763247 5.149500 44 H 3.802174 2.341603 6.303101 3.365331 2.060958 45 H 3.547838 3.912613 6.706746 2.632597 2.062950 46 H 4.266785 4.730328 5.530111 2.585026 5.203513 47 H 3.566957 4.471537 6.572115 3.919228 5.949026 48 H 4.660980 3.596410 4.860140 3.297489 5.196013 6 7 8 9 10 6 N 0.000000 7 N 2.276474 0.000000 8 N 4.773344 6.677198 0.000000 9 N 9.736956 11.979550 7.639040 0.000000 10 C 1.326599 1.359450 6.082677 10.760362 0.000000 11 C 2.214409 1.323488 5.792538 11.768921 2.084130 12 C 2.449238 3.603781 3.351647 10.039677 3.476875 13 C 3.230185 4.399758 2.988114 10.054282 4.229426 14 C 4.647308 5.844680 2.474401 10.057880 5.723110 15 C 5.704430 6.875745 3.145079 10.340642 6.723390 16 C 4.915584 6.484319 1.307361 8.900872 6.152648 17 C 6.352656 8.125010 2.311282 7.768370 7.642637 18 C 5.632623 7.613979 1.379031 6.869196 6.956865 19 C 8.792810 11.053049 6.480311 1.176353 9.876948 20 C 6.106782 8.266142 2.457965 5.405697 7.408701 21 C 7.143444 9.286261 3.740397 4.841620 8.413517 22 C 7.889223 10.098557 4.881492 3.521034 9.103640 23 C 7.735896 10.002385 5.088782 2.600072 8.899094 24 C 6.788882 9.063312 4.239124 3.521160 7.954120 25 C 5.913410 8.155229 2.855614 4.842939 7.161759 26 C 3.734288 4.157711 4.445802 11.409215 4.331928 27 C 4.034962 4.345477 5.222669 11.625124 4.412106 28 C 5.029085 4.765659 6.571619 12.953134 5.101199 29 C 5.691054 5.021657 7.235702 14.018373 5.672984 30 C 5.478197 4.848514 6.701871 13.849342 5.603972 31 C 4.562063 4.414878 5.369295 12.608698 4.965688 32 H 2.100566 2.149266 6.780494 10.706373 1.081507 33 H 3.241437 2.154018 6.171955 12.579422 3.146300 34 H 3.395777 5.287764 1.989541 8.226874 4.610151 35 H 5.100456 5.960765 3.324737 10.958836 6.067310 36 H 7.230753 8.991135 3.354937 7.724260 8.504404 37 H 7.560385 9.593747 4.089825 5.644814 8.826555 38 H 8.776675 10.952637 5.843995 3.501656 9.966648 39 H 6.959514 9.210981 4.874737 3.502263 8.038610 40 H 5.346731 7.545755 2.495825 5.656998 6.576097 41 H 3.898975 4.613175 4.981554 10.845938 4.363616 42 H 6.606406 5.699783 8.310373 15.030597 6.442595 43 H 6.269873 5.418219 7.455215 14.743876 6.329758 44 H 3.292745 3.932752 3.905930 10.829218 4.122492 45 H 2.607367 4.222915 2.746536 9.094612 3.819471 46 H 5.618645 7.012121 2.953359 9.604480 6.669653 47 H 6.659472 7.856401 3.446159 10.512763 7.721942 48 H 5.938691 6.791951 4.154344 11.300592 6.796494 11 12 13 14 15 11 C 0.000000 12 C 2.517166 0.000000 13 C 3.405772 1.550613 0.000000 14 C 4.726775 2.537664 1.563253 0.000000 15 C 5.853057 3.902607 2.549418 1.528212 0.000000 16 C 5.415652 2.921716 2.515270 1.500194 2.483880 17 C 7.130176 4.678249 4.789283 3.907577 4.701994 18 C 6.752676 4.320956 4.268324 3.664191 4.342215 19 C 10.765882 8.946372 8.955918 8.913285 9.228292 20 C 7.584000 5.317953 5.292900 4.924400 5.456813 21 C 8.626283 6.412542 6.567839 6.147506 6.738593 22 C 9.572524 7.493303 7.636471 7.344239 7.850005 23 C 9.604803 7.656267 7.657719 7.541125 7.906868 24 C 8.682518 6.768869 6.599816 6.587287 6.852165 25 C 7.632305 5.553273 5.333669 5.223818 5.549598 26 C 3.228723 2.516735 1.519735 2.534430 3.010467 27 C 3.792669 3.590647 2.533325 3.617862 3.663501 28 C 4.366200 4.726124 3.805658 4.767414 4.676337 29 C 4.490100 5.079673 4.348614 5.128364 5.143172 30 C 4.013026 4.383763 3.844136 4.431230 4.700973 31 C 3.352857 3.097741 2.555432 3.133732 3.670468 32 H 3.128269 4.465849 5.135475 6.640895 7.564242 33 H 1.081896 2.838128 3.650929 4.754215 5.878572 34 H 4.605977 2.646159 1.926375 2.488692 3.037991 35 H 4.724481 2.756429 2.164569 1.094185 2.151032 36 H 8.007177 5.617513 5.840855 4.943706 5.712987 37 H 8.847285 6.599800 6.876083 6.320597 7.013422 38 H 10.431512 8.379201 8.611332 8.279163 8.823769 39 H 8.947313 7.205327 6.928046 7.060041 7.199274 40 H 7.033818 5.017819 4.583486 4.590914 4.791153 41 H 4.236266 3.839750 2.731462 3.857629 3.790945 42 H 5.306837 6.126542 5.432066 6.179588 6.111601 43 H 4.558775 5.057992 4.691926 5.110153 5.429528 44 H 2.671922 1.091963 2.190280 2.719351 4.167801 45 H 3.300972 1.092458 2.172924 2.816942 4.208476 46 H 6.132809 4.195588 2.777559 2.165467 1.092593 47 H 6.773620 4.701574 3.505201 2.169942 1.092199 48 H 5.794949 4.235539 2.808120 2.170161 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429533 0.000000 18 C 2.226771 1.375370 0.000000 19 C 7.733943 6.605804 5.692845 0.000000 20 C 3.590329 2.532466 1.463550 4.229345 0.000000 21 C 4.723029 3.010270 2.498918 3.714206 1.404351 22 C 5.977598 4.391479 3.769223 2.450817 2.425959 23 C 6.326321 5.207031 4.269130 1.423719 2.805626 24 C 5.537362 4.951824 3.761002 2.450528 2.426250 25 C 4.153614 3.776107 2.485098 3.715175 1.403711 26 C 3.854945 6.214281 5.755725 10.337634 6.779762 27 C 4.878513 7.236416 6.582117 10.617865 7.421329 28 C 6.130965 8.523761 7.933440 11.964607 8.802571 29 C 6.573407 8.959957 8.561923 12.989870 9.579006 30 C 5.857938 8.163608 7.951079 12.771093 9.098809 31 C 4.511564 6.796462 6.590401 11.511108 7.759204 32 H 7.000329 8.382080 7.597318 9.909123 7.872961 33 H 5.573729 7.341590 7.137260 11.540069 8.119188 34 H 2.480482 4.237841 3.232643 7.154892 3.845249 35 H 2.115071 4.248172 4.326848 9.800216 5.695707 36 H 3.488298 1.080460 2.219155 6.601996 2.938445 37 H 4.833731 2.704913 2.726229 4.579919 2.163734 38 H 6.867262 5.048216 4.643243 2.673873 3.409270 39 H 6.178127 5.896296 4.631338 2.673800 3.409654 40 H 3.770916 4.056233 2.687045 4.590039 2.152386 41 H 4.909372 7.162177 6.327603 9.882655 6.983314 42 H 7.638342 10.027186 9.640297 14.016751 10.652896 43 H 6.498210 8.707923 8.640261 13.647533 9.860472 44 H 3.161339 4.797735 4.749636 9.713726 5.902400 45 H 2.607893 3.903537 3.488858 7.996002 4.393221 46 H 2.768281 4.829697 4.180830 8.529907 5.057380 47 H 2.707191 4.544757 4.403646 9.392934 5.563960 48 H 3.437395 5.731915 5.397355 10.204935 6.504272 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789062 2.428044 1.403282 0.000000 25 C 2.415022 2.789324 2.413186 1.384831 0.000000 26 C 8.075887 9.124820 9.075580 7.947361 6.724152 27 C 8.776324 9.696606 9.451293 8.209980 7.108832 28 C 10.157909 11.082190 10.818698 9.559321 8.479664 29 C 10.894518 11.917212 11.782248 10.580933 9.421906 30 C 10.347250 11.465955 11.491963 10.386560 9.142642 31 C 8.985381 10.124493 10.206290 9.149833 7.876369 32 H 8.831031 9.379345 9.055607 8.120646 7.489237 33 H 9.151296 10.191314 10.321693 9.421816 8.290408 34 H 5.205003 6.091376 5.910920 4.757183 3.562266 35 H 6.809759 8.078585 8.404582 7.536498 6.159270 36 H 2.898495 4.227029 5.275301 5.303243 4.311957 37 H 1.085377 2.131229 3.391033 3.874341 3.404064 38 H 2.146026 1.084664 2.159618 3.410367 3.873973 39 H 3.873869 3.410646 2.158438 1.084818 2.147427 40 H 3.397153 3.873831 3.396831 2.142192 1.084531 41 H 8.358203 9.164952 8.786589 7.490609 6.489497 42 H 11.973872 12.987626 12.826973 11.606737 10.467883 43 H 11.058974 12.229093 12.340449 11.284236 10.009215 44 H 6.897886 8.071009 8.386029 7.592781 6.334243 45 H 5.409808 6.477370 6.701866 5.914142 4.724510 46 H 6.401393 7.383391 7.271654 6.124862 4.904267 47 H 6.739692 7.889423 8.059179 7.111157 5.812854 48 H 7.804742 8.902149 8.906482 7.796867 6.521896 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386519 0.000000 29 C 2.829119 2.432022 1.386582 0.000000 30 C 2.446456 2.789036 2.382188 1.390808 0.000000 31 C 1.395495 2.379760 2.720479 2.394628 1.385361 32 H 5.243822 5.128079 5.750252 6.424764 6.511563 33 H 3.251035 3.995641 4.380085 4.171751 3.448663 34 H 3.190386 3.605402 4.991155 5.875282 5.632371 35 H 2.738269 4.010014 4.961883 5.021644 4.076625 36 H 7.258648 8.306694 9.587301 9.987640 9.142118 37 H 8.387897 9.225542 10.589785 11.211431 10.541623 38 H 10.113601 10.730861 12.117341 12.921161 12.422900 39 H 8.164122 8.243739 9.544771 10.661214 10.607481 40 H 5.881433 6.149043 7.502807 8.499151 8.314115 41 H 2.149368 1.082540 2.147438 3.406406 3.871446 42 H 3.912636 3.407842 2.148998 1.083724 2.163942 43 H 3.413120 3.872415 3.379950 2.163983 1.083938 44 H 2.844182 4.113909 5.074729 5.137399 4.185616 45 H 3.455325 4.438937 5.669863 6.125183 5.455116 46 H 3.358407 3.688037 4.795476 5.524155 5.311729 47 H 4.011496 4.716686 5.644702 5.992491 5.457034 48 H 2.671038 3.159980 3.925952 4.285366 3.935337 31 32 33 34 35 31 C 0.000000 32 H 5.952902 0.000000 33 H 2.914323 4.162263 0.000000 34 H 4.430100 5.243871 5.168223 0.000000 35 H 2.811885 7.065107 4.509404 3.499643 0.000000 36 H 7.778439 9.218575 8.197884 5.278346 5.188267 37 H 9.161305 9.318977 9.276471 5.754168 6.831103 38 H 11.067136 10.224029 11.033560 7.128128 8.952332 39 H 9.443783 8.095236 9.748001 5.015220 8.070637 40 H 7.103376 6.924281 7.697872 2.717875 5.607890 41 H 3.369293 4.922825 4.666706 3.168560 4.495738 42 H 3.388643 7.120360 4.933422 6.929099 6.027338 43 H 2.136634 7.259536 3.784737 6.553426 4.554976 44 H 2.918502 5.169860 2.584503 3.582987 2.489716 45 H 4.139936 4.684962 3.745595 2.451896 3.194325 46 H 4.316857 7.397122 6.335057 2.595529 3.060793 47 H 4.470762 8.579828 6.723260 3.866373 2.512179 48 H 3.142748 7.649287 5.715832 3.690593 2.476019 36 37 38 39 40 36 H 0.000000 37 H 2.232496 0.000000 38 H 4.672817 2.455187 0.000000 39 H 6.326129 4.959127 4.305895 0.000000 40 H 4.797666 4.301068 4.958488 2.472291 0.000000 41 H 8.237622 8.918544 10.221990 7.419508 5.479549 42 H 11.050343 12.294162 13.996157 11.648420 9.526929 43 H 9.632817 11.168362 13.152904 11.559479 9.226644 44 H 5.656966 6.923596 8.893836 8.114499 5.878942 45 H 4.795751 5.593383 7.335342 6.438802 4.344153 46 H 5.854688 6.833439 8.402339 6.358971 4.045102 47 H 5.454000 6.915306 8.807400 7.539521 5.181903 48 H 6.740143 8.084794 9.888217 8.064277 5.692075 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954917 2.522310 0.000000 44 H 4.584022 6.142583 4.650921 0.000000 45 H 4.487738 7.182065 6.123871 1.771756 0.000000 46 H 3.498406 6.486255 6.157928 4.702314 4.368818 47 H 4.865626 6.911142 6.056000 4.824302 4.894309 48 H 3.483335 5.187096 4.659433 4.424936 4.774344 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2400995 0.0702116 0.0646285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7060534188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000514 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2870 1481. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2032 60. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28978944 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007410 -0.000030631 0.000013451 2 9 0.000009031 0.000015500 0.000009601 3 9 -0.000003520 -0.000000451 -0.000000675 4 8 -0.000060609 -0.000063432 0.000083178 5 7 -0.000122132 0.000166999 0.000089326 6 7 0.000033534 -0.000064681 -0.000115690 7 7 0.000002508 -0.000009937 -0.000010956 8 7 0.000011938 0.000022209 0.000001996 9 7 -0.010057171 0.006883510 -0.009592797 10 6 0.000003288 -0.000011346 -0.000017603 11 6 -0.000010631 0.000020963 0.000014396 12 6 0.000010768 -0.000049846 -0.000057805 13 6 0.000028976 -0.000014268 0.000001737 14 6 -0.000040659 0.000022673 -0.000093608 15 6 -0.000016351 -0.000004819 0.000005799 16 6 0.000017668 0.000008621 0.000012783 17 6 -0.000016048 0.000005291 0.000000447 18 6 0.000025479 -0.000011945 0.000002479 19 6 0.009790208 -0.006696155 0.009329690 20 6 -0.000041729 0.000028171 -0.000037254 21 6 0.000031311 -0.000032926 0.000075275 22 6 -0.000193115 0.000078320 0.000065536 23 6 0.000336294 -0.000229992 0.000323040 24 6 0.000042814 0.000030281 -0.000218850 25 6 0.000074577 -0.000036276 0.000023424 26 6 0.000116616 0.000010625 0.000013200 27 6 -0.000026564 -0.000042088 -0.000016062 28 6 -0.000002748 -0.000001327 -0.000001201 29 6 -0.000003098 -0.000000972 -0.000000180 30 6 -0.000004335 -0.000002242 -0.000000193 31 6 0.000015238 0.000020813 0.000005802 32 1 -0.000000508 0.000001518 0.000000139 33 1 -0.000007502 0.000006123 0.000016347 34 1 0.000005933 0.000010255 0.000000891 35 1 0.000009281 0.000014946 0.000000545 36 1 0.000000709 0.000003331 0.000003331 37 1 0.000009348 -0.000005123 0.000007038 38 1 0.000003750 0.000002028 -0.000007733 39 1 -0.000006095 0.000002439 -0.000000198 40 1 0.000006962 -0.000004392 0.000004234 41 1 0.000001366 0.000004490 0.000000638 42 1 -0.000003726 -0.000001167 -0.000000511 43 1 -0.000001398 0.000001321 0.000001397 44 1 -0.000069339 -0.000107239 0.000047141 45 1 0.000110683 0.000060075 0.000013855 46 1 -0.000004508 -0.000003048 0.000004691 47 1 -0.000003629 0.000002979 -0.000002685 48 1 0.000004546 0.000000822 0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010057171 RMS 0.001804373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510780 RMS 0.000962780 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 Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316606 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56960 0.00000 0.00000 0.00000 0.00000 2.56961 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56766 -0.00000 0.00000 -0.00000 -0.00000 2.56766 R8 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R9 2.73351 -0.00000 0.00000 -0.00001 -0.00001 2.73350 R10 2.50691 0.00000 0.00000 0.00000 0.00000 2.50691 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50103 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93023 0.00000 0.00000 0.00001 0.00001 2.93024 R19 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R24 2.83496 -0.00000 0.00000 -0.00000 -0.00000 2.83496 R25 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63710 -0.00000 0.00000 -0.00001 -0.00001 2.63710 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85548 0.00000 0.00000 0.00000 0.00000 1.85548 A3 1.91510 0.00000 0.00000 0.00001 0.00001 1.91511 A4 2.12245 0.00001 0.00000 0.00003 0.00003 2.12248 A5 2.24085 -0.00001 0.00000 -0.00005 -0.00005 2.24080 A6 1.77559 -0.00000 0.00000 -0.00001 -0.00001 1.77558 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13646 -0.00001 0.00000 -0.00002 -0.00002 2.13644 A14 2.21405 0.00001 0.00000 0.00002 0.00002 2.21407 A15 1.96451 0.00000 0.00000 0.00001 0.00001 1.96452 A16 1.88048 -0.00001 0.00000 -0.00004 -0.00004 1.88045 A17 1.88271 0.00001 0.00000 0.00004 0.00004 1.88275 A18 1.93319 0.00000 0.00000 0.00000 0.00000 1.93320 A19 1.90888 -0.00001 0.00000 -0.00002 -0.00002 1.90887 A20 1.89202 -0.00000 0.00000 -0.00001 -0.00001 1.89201 A21 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A22 1.92675 0.00000 0.00000 0.00001 0.00001 1.92676 A23 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86498 A24 1.90529 -0.00001 0.00000 -0.00002 -0.00002 1.90528 A25 1.92167 0.00001 0.00000 0.00003 0.00003 1.92170 A26 1.92993 -0.00001 0.00000 -0.00002 -0.00002 1.92991 A27 1.93913 0.00000 0.00000 0.00001 0.00001 1.93913 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92625 A29 1.88103 -0.00000 0.00000 -0.00002 -0.00002 1.88101 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90414 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88842 0.00000 0.00000 0.00000 0.00000 1.88842 A39 1.98742 0.00000 0.00000 0.00002 0.00002 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-0.00003 -0.00003 3.11491 D122 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D123 -0.02149 -0.00001 0.00000 -0.00002 -0.00002 -0.02152 D124 -3.13844 0.00000 0.00000 0.00001 0.00001 -3.13843 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031904 0.000006 NO RMS Displacement 0.003166 0.000004 NO Predicted change in Energy=-8.287841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898219 8.113390 6.742331 2 9 0 -1.874441 10.889123 2.945372 3 9 0 2.409297 9.399395 -0.036805 4 8 0 1.161838 8.354543 4.470466 5 7 0 1.095016 11.269663 4.970706 6 7 0 2.337735 11.025649 5.462945 7 7 0 2.339475 12.888174 4.153996 8 7 0 -0.469388 7.312789 6.523453 9 7 0 3.573125 3.997769 12.056310 10 6 0 3.035320 12.027041 4.942892 11 6 0 1.121534 12.371739 4.193093 12 6 0 -0.001796 10.353073 5.192630 13 6 0 0.023511 9.147872 4.217302 14 6 0 -1.280188 8.306429 4.407353 15 6 0 -1.282291 7.081133 3.494076 16 6 0 -1.425513 7.885184 5.839839 17 6 0 -2.153864 7.390377 8.104190 18 6 0 -0.858969 7.027831 7.815248 19 6 0 2.827487 4.507893 11.344936 20 6 0 0.083922 6.384089 8.730850 21 6 0 -0.219219 6.222397 10.092630 22 6 0 0.673377 5.607945 10.952415 23 6 0 1.904579 5.139029 10.464687 24 6 0 2.220635 5.297788 9.106429 25 6 0 1.317994 5.913103 8.255531 26 6 0 0.138301 9.638463 2.783518 27 6 0 1.234422 9.281764 1.996148 28 6 0 1.339408 9.761451 0.699494 29 6 0 0.389091 10.597870 0.133887 30 6 0 -0.705562 10.965163 0.909244 31 6 0 -0.808190 10.484890 2.204630 32 1 0 4.090285 12.141096 5.151935 33 1 0 0.237675 12.755926 3.701469 34 1 0 1.000085 7.907292 5.321015 35 1 0 -2.130552 8.945499 4.151002 36 1 0 -2.705517 7.259993 9.024015 37 1 0 -1.160340 6.589946 10.489140 38 1 0 0.429458 5.490475 12.002735 39 1 0 3.170699 4.935763 8.728120 40 1 0 1.560224 6.030221 7.204910 41 1 0 1.999636 8.633188 2.403199 42 1 0 0.506549 10.952773 -0.883318 43 1 0 -1.476765 11.622208 0.523940 44 1 0 -0.931856 10.915718 5.088708 45 1 0 0.068123 9.989074 6.220288 46 1 0 -0.411172 6.454063 3.698270 47 1 0 -2.183378 6.484174 3.650855 48 1 0 -1.250943 7.382582 2.443882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813493 0.000000 3 F 8.705183 5.427990 0.000000 4 O 4.658711 4.238987 4.792010 0.000000 5 N 5.389493 3.614480 5.504580 2.958485 0.000000 6 N 6.126442 4.909098 5.735597 3.082621 1.358747 7 N 7.545295 4.818098 5.453372 4.694763 2.198926 8 N 2.566727 5.250429 7.461751 2.821508 4.529375 9 N 9.330327 12.656063 13.295694 9.074183 10.451184 10 C 7.332225 5.421319 5.665140 4.149743 2.083069 11 C 6.386749 3.568028 5.327776 4.026962 1.349058 12 C 3.975804 2.973940 5.836939 2.422744 1.446507 13 C 3.997803 2.872627 4.883918 1.410409 2.493539 14 C 2.847351 3.026688 5.878555 2.443315 3.839234 15 C 3.771994 3.892622 5.609748 2.923812 5.037440 16 C 1.742250 4.195608 7.178686 2.964771 4.308497 17 C 1.712154 6.239608 9.546433 5.012729 5.951706 18 C 2.547181 6.297338 8.829531 4.126911 5.468328 19 C 8.183354 11.549065 12.395390 8.051672 9.452713 20 C 3.979680 7.589617 9.558829 4.816167 6.247385 21 C 4.688005 8.694906 10.936537 6.169448 7.310007 22 C 6.062867 9.924463 11.753785 7.056774 8.247041 23 C 6.765325 10.192383 11.344020 6.842651 8.271873 24 C 6.302320 9.273150 10.022849 5.653048 7.350817 25 C 4.990740 7.946711 9.061346 4.506853 6.287489 26 C 5.217135 2.375180 3.628884 2.354118 2.891350 27 C 6.400787 3.626246 2.350971 2.643342 3.580387 28 C 7.562372 4.079760 1.348288 4.028791 4.536263 29 C 7.787848 3.621167 2.355146 4.943236 4.934010 30 C 6.853121 2.349016 3.612338 4.794250 4.453120 31 C 5.530186 1.359777 4.068729 3.681495 3.448077 32 H 8.221372 6.481845 6.104561 4.835099 3.124720 33 H 6.374466 2.918505 5.473293 4.562632 2.134239 34 H 4.154441 4.774714 5.737463 0.974490 3.381902 35 H 2.827844 2.301481 6.193059 3.360226 4.059303 36 H 2.443666 7.128196 10.622467 6.073655 6.852066 37 H 4.402236 8.712135 11.464328 6.688105 7.578884 38 H 6.754626 10.793016 12.812101 8.091622 9.126413 39 H 7.132491 9.712678 9.865478 5.818178 7.651464 40 H 4.942801 7.317755 8.032104 3.610868 5.714879 41 H 6.564087 4.515713 2.590080 2.247919 3.789647 42 H 8.820718 4.509105 2.598080 5.986920 5.892055 43 H 7.280159 2.561033 4.511852 5.763240 5.148988 44 H 3.801854 2.341594 6.303445 3.365323 2.060925 45 H 3.548226 3.912636 6.706715 2.632448 2.062976 46 H 4.266741 4.730515 5.529992 2.585048 5.203623 47 H 3.566871 4.471770 6.571910 3.919249 5.949014 48 H 4.660929 3.596676 4.859907 3.297464 5.195937 6 7 8 9 10 6 N 0.000000 7 N 2.276478 0.000000 8 N 4.773882 6.677497 0.000000 9 N 9.715439 11.958586 7.612081 0.000000 10 C 1.326600 1.359451 6.083201 10.740538 0.000000 11 C 2.214413 1.323485 5.792632 11.745801 2.084128 12 C 2.449251 3.603754 3.351576 10.013993 3.476868 13 C 3.230062 4.399722 2.988112 10.028627 4.229313 14 C 4.647343 5.844531 2.474387 10.031238 5.723056 15 C 5.704405 6.875639 3.145091 10.314749 6.723305 16 C 4.915953 6.484374 1.307340 8.873719 6.152928 17 C 6.353411 8.125263 2.311322 7.741282 7.643304 18 C 5.633364 7.614357 1.379025 6.841881 6.957587 19 C 8.793112 11.053365 6.479469 1.149894 9.877598 20 C 6.107614 8.266695 2.457893 5.378452 7.409608 21 C 7.144454 9.286919 3.740396 4.815276 8.414613 22 C 7.890240 10.099314 4.881405 3.495682 9.104831 23 C 7.736753 10.003160 5.088642 2.572895 8.900197 24 C 6.789483 9.063922 4.238894 3.495866 7.954973 25 C 5.914096 8.155834 2.855512 4.816642 7.162613 26 C 3.733781 4.157403 4.445802 11.384204 4.331388 27 C 4.034490 4.345532 5.222674 11.601594 4.411698 28 C 5.028451 4.765513 6.571620 12.930073 5.100534 29 C 5.690261 5.021032 7.235697 13.994413 5.672001 30 C 5.477363 4.847539 6.701862 13.824212 5.602865 31 C 4.561346 4.414022 5.369287 12.583094 4.964763 32 H 2.100567 2.149266 6.781167 10.688855 1.081507 33 H 3.241436 2.154027 6.171813 12.555234 3.146303 34 H 3.396115 5.288203 1.989633 8.201774 4.610585 35 H 5.100373 5.960356 3.324714 10.931873 6.067061 36 H 7.231582 8.991410 3.354977 7.697939 8.505147 37 H 7.561390 9.594292 4.089815 5.619707 8.827595 38 H 8.777729 10.953394 5.843910 3.480472 9.967879 39 H 6.960022 9.211644 4.874530 3.481182 8.039434 40 H 5.347268 7.546313 2.495735 5.631936 6.576815 41 H 3.898746 4.613641 4.981569 10.823379 4.363590 42 H 6.605574 5.699116 8.310367 15.006997 6.441542 43 H 6.268976 5.416980 7.455203 14.718322 6.328502 44 H 3.292774 3.932668 3.905569 10.802794 4.122474 45 H 2.607526 4.222959 2.746513 9.068623 3.819595 46 H 5.618715 7.012242 2.953381 9.579397 6.669743 47 H 6.659513 7.856243 3.446184 10.486716 7.721887 48 H 5.938458 6.791697 4.154347 11.275077 6.796183 11 12 13 14 15 11 C 0.000000 12 C 2.517132 0.000000 13 C 3.405812 1.550618 0.000000 14 C 4.726618 2.537657 1.563259 0.000000 15 C 5.852991 3.902608 2.549428 1.528211 0.000000 16 C 5.415569 2.921699 2.515289 1.500194 2.483871 17 C 7.130139 4.678263 4.789327 3.907565 4.701960 18 C 6.752759 4.320892 4.268321 3.664149 4.342185 19 C 10.765649 8.945493 8.955158 8.912458 9.227558 20 C 7.584183 5.317818 5.292850 4.924308 5.456758 21 C 8.626503 6.412469 6.567861 6.147456 6.738580 22 C 9.572784 7.493146 7.636437 7.344118 7.849952 23 C 9.605110 7.656050 7.657614 7.540984 7.906789 24 C 8.682723 6.768525 6.599550 6.587032 6.851957 25 C 7.632560 5.553066 5.333546 5.223698 5.549525 26 C 3.228691 2.516767 1.519734 2.534416 3.010466 27 C 3.793053 3.590743 2.533329 3.617796 3.663387 28 C 4.366498 4.726216 3.805659 4.767347 4.676227 29 C 4.490015 5.079725 4.348612 5.128324 5.143134 30 C 4.012531 4.383759 3.844131 4.431234 4.701028 31 C 3.352315 3.097707 2.555424 3.133762 3.670559 32 H 3.128267 4.465849 5.135326 6.640862 7.564145 33 H 1.081897 2.838064 3.651028 4.753968 5.878485 34 H 4.606326 2.646147 1.926374 2.488721 3.038006 35 H 4.724083 2.756421 2.164564 1.094187 2.151036 36 H 8.007126 5.617541 5.840905 4.943699 5.712949 37 H 8.847388 6.599725 6.876077 6.320507 7.013348 38 H 10.431744 8.379044 8.611290 8.279029 8.823693 39 H 8.947585 7.204975 6.927780 7.059802 7.199093 40 H 7.034085 5.017592 4.583344 4.590794 4.791096 41 H 4.236926 3.839877 2.731471 3.857544 3.790769 42 H 5.306752 6.126598 5.432064 6.179544 6.111556 43 H 4.558030 5.057955 4.691917 5.110179 5.429630 44 H 2.671804 1.091962 2.190286 2.719186 4.167697 45 H 3.300952 1.092458 2.172916 2.817086 4.208559 46 H 6.132938 4.195591 2.777580 2.165466 1.092593 47 H 6.773469 4.701569 3.505212 2.169943 1.092198 48 H 5.794832 4.235541 2.808114 2.170154 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226717 1.375384 0.000000 19 C 7.733059 6.604923 5.691989 0.000000 20 C 3.590212 2.532391 1.463480 4.228558 0.000000 21 C 4.722948 3.010136 2.498894 3.713518 1.404451 22 C 5.977424 4.391212 3.769082 2.450383 2.425945 23 C 6.326144 5.206867 4.268992 1.423001 2.805558 24 C 5.537113 4.951732 3.760872 2.450126 2.426242 25 C 4.153493 3.776115 2.485082 3.714513 1.403813 26 C 3.854944 6.214295 5.755715 10.336940 6.779724 27 C 4.878488 7.236436 6.582129 10.617322 7.421346 28 C 6.130931 8.523759 7.933442 11.964100 8.802585 29 C 6.573381 8.959931 8.561901 12.989273 9.578980 30 C 5.857932 8.163573 7.951039 12.770374 9.098739 31 C 4.511574 6.796444 6.590362 11.510336 7.759122 32 H 7.000715 8.382990 7.598278 9.910282 7.874179 33 H 5.573414 7.341153 7.137008 11.539487 8.119028 34 H 2.480562 4.238001 3.232759 7.154225 3.845319 35 H 2.115068 4.248134 4.326785 9.799345 5.695587 36 H 3.488302 1.080462 2.219179 6.601126 2.938388 37 H 4.833628 2.704767 2.726218 4.579312 2.163827 38 H 6.867084 5.047954 4.643119 2.673707 3.409278 39 H 6.177897 5.896218 4.631231 2.673685 3.409670 40 H 3.770800 4.056252 2.687049 4.589471 2.152483 41 H 4.909342 7.162223 6.327643 9.882209 6.983378 42 H 7.638311 10.027151 9.640273 14.016184 10.652874 43 H 6.498211 8.707873 8.640205 13.646758 9.860375 44 H 3.161017 4.797339 4.749211 9.712532 5.901921 45 H 2.608073 3.903785 3.488891 7.994964 4.393073 46 H 2.768269 4.829678 4.180818 8.529243 5.057359 47 H 2.707183 4.544697 4.403611 9.392195 5.563903 48 H 3.437384 5.731877 5.397320 10.204224 6.504215 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789333 2.428553 1.403553 0.000000 25 C 2.415289 2.789595 2.413223 1.384703 0.000000 26 C 8.075917 9.124816 9.075516 7.947124 6.724054 27 C 8.776435 9.696723 9.451323 8.209798 7.108778 28 C 10.158013 11.082311 10.818743 9.559153 8.479619 29 C 10.894557 11.917245 11.782236 10.580735 9.421837 30 C 10.347219 11.465887 11.491874 10.386319 9.142539 31 C 8.985336 10.124395 10.206169 9.149570 7.876248 32 H 8.832512 9.380986 9.057129 8.121852 7.490380 33 H 9.151103 10.191158 10.321667 9.421759 8.290404 34 H 5.205178 6.091502 5.910901 4.756954 3.562195 35 H 6.809655 8.078397 8.404409 7.536237 6.159143 36 H 2.898314 4.226691 5.275131 5.303208 4.311998 37 H 1.085367 2.131072 3.391089 3.874604 3.404301 38 H 2.145925 1.084651 2.159881 3.410869 3.874229 39 H 3.874126 3.411148 2.158713 1.084805 2.147335 40 H 3.397392 3.874094 3.396902 2.142049 1.084525 41 H 8.358383 9.165160 8.786681 7.490463 6.489475 42 H 11.973914 12.987671 12.826976 11.606550 10.467821 43 H 11.058897 12.228964 12.340322 11.283979 10.009098 44 H 6.897416 8.070458 8.385502 7.592195 6.333778 45 H 5.409755 6.477164 6.701524 5.913652 4.724186 46 H 6.401434 7.383413 7.271617 6.124669 4.904211 47 H 6.739652 7.889335 8.059101 7.110986 5.812811 48 H 7.804731 8.902105 8.906411 7.796650 6.521815 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386519 0.000000 29 C 2.829118 2.432024 1.386583 0.000000 30 C 2.446455 2.789038 2.382188 1.390808 0.000000 31 C 1.395491 2.379757 2.720474 2.394624 1.385360 32 H 5.243162 5.127448 5.749284 6.423488 6.510253 33 H 3.251321 3.996427 4.380931 4.172263 3.448631 34 H 3.190378 3.605389 4.991143 5.875273 5.632365 35 H 2.738230 4.009927 4.961785 5.021568 4.076597 36 H 7.258665 8.306719 9.587302 9.987612 9.142079 37 H 8.387880 9.225599 10.589823 11.211399 10.541525 38 H 10.113582 10.730966 12.117447 12.921172 12.422803 39 H 8.163891 8.243563 9.544618 10.661034 10.607257 40 H 5.881325 6.148974 7.502752 8.499080 8.314016 41 H 2.149369 1.082540 2.147438 3.406407 3.871447 42 H 3.912634 3.407843 2.148999 1.083724 2.163942 43 H 3.413118 3.872416 3.379951 2.163984 1.083938 44 H 2.844383 4.114182 5.075054 5.137721 4.185878 45 H 3.455321 4.438908 5.669846 6.125189 5.455138 46 H 3.358436 3.687966 4.795415 5.524164 5.311813 47 H 4.011483 4.716557 5.644563 5.992425 5.457072 48 H 2.671021 3.159810 3.925791 4.285309 3.935409 31 32 33 34 35 31 C 0.000000 32 H 5.951863 0.000000 33 H 2.914098 4.162267 0.000000 34 H 4.430093 5.244332 5.168506 0.000000 35 H 2.811891 7.064879 4.508873 3.499669 0.000000 36 H 7.778420 9.219603 8.197387 5.278512 5.188233 37 H 9.161206 9.320412 9.276110 5.754333 6.830953 38 H 11.067015 10.225746 11.033340 7.128254 8.952125 39 H 9.443531 8.096392 9.748066 5.014969 8.070393 40 H 7.103257 6.925223 7.697945 2.717759 5.607764 41 H 3.369290 4.922579 4.667653 3.168545 4.495643 42 H 3.388640 7.118958 4.933957 6.929090 6.027258 43 H 2.136634 7.258074 3.784352 6.553420 4.554974 44 H 2.918700 5.169859 2.584299 3.582874 2.489564 45 H 4.139960 4.685121 3.745486 2.451746 3.194552 46 H 4.316961 7.397202 6.335179 2.595539 3.060797 47 H 4.470843 8.579793 6.723015 3.866411 2.512181 48 H 3.142864 7.648904 5.715798 3.690575 2.476021 36 37 38 39 40 36 H 0.000000 37 H 2.232291 0.000000 38 H 4.672477 2.455050 0.000000 39 H 6.326098 4.959376 4.306415 0.000000 40 H 4.797711 4.301270 4.958738 2.472172 0.000000 41 H 8.237677 8.918673 10.222191 7.419364 5.479503 42 H 11.050305 12.294128 13.996179 11.648255 9.526867 43 H 9.632758 11.168213 13.152740 11.559240 9.226537 44 H 5.656575 6.923090 8.893268 8.113947 5.878508 45 H 4.796024 5.593415 7.335166 6.438257 4.343773 46 H 5.854665 6.833420 8.402339 6.358807 4.045068 47 H 5.453932 6.915196 8.807284 7.539386 5.181886 48 H 6.740101 8.084717 9.888149 8.064086 5.692006 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954918 2.522311 0.000000 44 H 4.584271 6.142921 4.651146 0.000000 45 H 4.487687 7.182072 6.123903 1.771751 0.000000 46 H 3.498255 6.486259 6.158050 4.702211 4.368822 47 H 4.865440 6.911064 6.056095 4.824138 4.894443 48 H 3.483093 5.187033 4.659571 4.424926 4.774409 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402662 0.0702590 0.0646802 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5935778780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000546 0.000208 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1316 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2751 399. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904384 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008383 0.000001467 -0.000064056 2 9 0.000008621 0.000018158 0.000008363 3 9 -0.000000848 -0.000001134 -0.000002896 4 8 -0.000053240 -0.000057174 0.000072756 5 7 -0.000121548 0.000168705 0.000087257 6 7 0.000031299 -0.000063665 -0.000116799 7 7 0.000006679 -0.000008290 -0.000010890 8 7 0.000000206 0.000028848 0.000026141 9 7 0.030566662 -0.020910399 0.029138165 10 6 0.000004026 -0.000009130 -0.000019091 11 6 -0.000011329 0.000018799 0.000017354 12 6 0.000007923 -0.000053576 -0.000056480 13 6 0.000019202 -0.000021191 0.000001261 14 6 -0.000038939 0.000017467 -0.000090058 15 6 -0.000014026 0.000004289 0.000001797 16 6 -0.000050712 0.000043580 -0.000011042 17 6 0.000051474 -0.000023759 0.000001128 18 6 -0.000076081 0.000024562 -0.000009685 19 6 -0.029730651 0.020343752 -0.028349069 20 6 0.000133488 -0.000082260 0.000115459 21 6 -0.000088503 0.000096269 -0.000228706 22 6 0.000598326 -0.000235317 -0.000198753 23 6 -0.001012563 0.000697588 -0.000984597 24 6 -0.000122662 -0.000091414 0.000661541 25 6 -0.000219357 0.000118253 -0.000070660 26 6 0.000121070 0.000011947 0.000017146 27 6 -0.000027794 -0.000041038 -0.000017990 28 6 -0.000005715 -0.000000421 -0.000000091 29 6 -0.000001684 -0.000001481 -0.000001139 30 6 -0.000005574 -0.000001801 0.000000093 31 6 0.000016080 0.000020223 0.000005558 32 1 -0.000000206 0.000001761 -0.000000004 33 1 -0.000007385 0.000005608 0.000016110 34 1 -0.000006360 0.000002208 0.000015320 35 1 0.000009410 0.000015183 -0.000002111 36 1 0.000007628 0.000000428 -0.000000556 37 1 -0.000019028 0.000014544 -0.000017619 38 1 0.000001602 -0.000004752 0.000023933 39 1 0.000023450 -0.000009146 -0.000005451 40 1 -0.000018103 0.000011233 -0.000015001 41 1 0.000001295 0.000004214 0.000001787 42 1 -0.000003650 -0.000001160 -0.000000750 43 1 -0.000001494 0.000001522 0.000001108 44 1 -0.000069791 -0.000108380 0.000047815 45 1 0.000110238 0.000057745 0.000012698 46 1 -0.000003846 -0.000003747 0.000004842 47 1 -0.000004521 0.000003389 -0.000001195 48 1 0.000005311 -0.000002506 -0.000002941 ------------------------------------------------------------------- Cartesian Forces: Max 0.030566662 RMS 0.005480898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122103 RMS 0.002924058 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 -- RFO/linear search Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314982 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56961 0.00000 0.00000 0.00000 0.00000 2.56961 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56766 -0.00000 0.00000 -0.00000 -0.00000 2.56766 R8 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R9 2.73350 0.00000 0.00000 0.00000 0.00000 2.73350 R10 2.50691 0.00000 0.00000 0.00000 0.00000 2.50691 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50103 0.00000 0.00000 0.00000 0.00000 2.50103 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93024 -0.00000 0.00000 -0.00000 -0.00000 2.93024 R19 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R24 2.83496 0.00000 0.00000 0.00000 0.00000 2.83496 R25 2.06771 0.00000 0.00000 0.00000 0.00000 2.06772 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85548 -0.00001 0.00000 -0.00001 -0.00001 1.85547 A3 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A4 2.12248 0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.24080 -0.00001 0.00000 -0.00002 -0.00002 2.24078 A6 1.77558 0.00000 0.00000 0.00000 0.00000 1.77559 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13644 -0.00001 0.00000 -0.00001 -0.00001 2.13644 A14 2.21407 0.00001 0.00000 0.00001 0.00001 2.21407 A15 1.96452 0.00001 0.00000 0.00001 0.00001 1.96453 A16 1.88045 -0.00001 0.00000 -0.00001 -0.00001 1.88043 A17 1.88275 0.00001 0.00000 0.00002 0.00002 1.88277 A18 1.93320 0.00000 0.00000 0.00000 0.00000 1.93320 A19 1.90887 -0.00001 0.00000 -0.00001 -0.00001 1.90886 A20 1.89201 -0.00000 0.00000 -0.00000 -0.00000 1.89201 A21 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A22 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A23 1.86498 -0.00000 0.00000 -0.00000 -0.00000 1.86498 A24 1.90528 -0.00001 0.00000 -0.00001 -0.00001 1.90527 A25 1.92170 0.00001 0.00000 0.00001 0.00001 1.92171 A26 1.92991 0.00000 0.00000 0.00000 0.00000 1.92992 A27 1.93913 0.00001 0.00000 0.00001 0.00001 1.93914 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88101 0.00000 0.00000 0.00000 0.00000 1.88102 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90414 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88842 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08857 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11562 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09714 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10477 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04157 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A79 2.11986 -0.00000 0.00000 -0.00000 -0.00000 2.11986 A80 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A81 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A82 2.05376 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.15067 0.00000 0.00000 0.00000 0.00000 2.15067 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D2 3.13784 -0.00001 0.00000 -0.00001 -0.00001 3.13784 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D5 1.24430 -0.00001 0.00000 -0.00001 -0.00001 1.24429 D6 -0.85627 0.00000 0.00000 0.00000 0.00000 -0.85627 D7 -2.95580 -0.00000 0.00000 -0.00000 -0.00000 -2.95580 D8 0.00852 0.00001 0.00000 0.00001 0.00001 0.00853 D9 3.05330 -0.00004 0.00000 -0.00004 -0.00004 3.05326 D10 -0.01048 -0.00001 0.00000 -0.00001 -0.00001 -0.01049 D11 -3.13426 -0.00001 0.00000 -0.00001 -0.00001 -3.13427 D12 -3.04686 0.00004 0.00000 0.00004 0.00004 -3.04682 D13 0.11254 0.00004 0.00000 0.00004 0.00004 0.11259 D14 -1.40769 0.00009 0.00000 0.00010 0.00010 -1.40759 D15 2.73904 0.00010 0.00000 0.00010 0.00010 2.73914 D16 0.69983 0.00010 0.00000 0.00011 0.00011 0.69993 D17 1.61756 0.00004 0.00000 0.00004 0.00004 1.61760 D18 -0.51889 0.00004 0.00000 0.00005 0.00005 -0.51885 D19 -2.55810 0.00004 0.00000 0.00005 0.00005 -2.55806 D20 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D24 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D25 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D26 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D27 3.14069 0.00001 0.00000 0.00001 0.00001 3.14069 D28 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D29 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D30 1.14702 0.00013 0.00000 0.00013 0.00013 1.14715 D31 -3.02259 0.00012 0.00000 0.00012 0.00012 -3.02247 D32 -0.90092 0.00012 0.00000 0.00013 0.00013 -0.90079 D33 -3.02973 0.00011 0.00000 0.00012 0.00012 -3.02961 D34 -0.91615 0.00010 0.00000 0.00011 0.00011 -0.91604 D35 1.20552 0.00011 0.00000 0.00012 0.00012 1.20563 D36 -0.94546 0.00011 0.00000 0.00011 0.00011 -0.94535 D37 1.16812 0.00010 0.00000 0.00010 0.00010 1.16822 D38 -2.99340 0.00010 0.00000 0.00011 0.00011 -2.99329 D39 -1.00593 0.00000 0.00000 0.00000 0.00000 -1.00593 D40 1.13312 0.00001 0.00000 0.00001 0.00001 1.13312 D41 -3.09116 0.00001 0.00000 0.00001 0.00001 -3.09115 D42 -3.11233 0.00001 0.00000 0.00001 0.00001 -3.11233 D43 -0.97329 0.00001 0.00000 0.00001 0.00001 -0.97328 D44 1.08563 0.00001 0.00000 0.00001 0.00001 1.08564 D45 1.05416 0.00000 0.00000 0.00000 0.00000 1.05417 D46 -3.08997 0.00001 0.00000 0.00001 0.00001 -3.08997 D47 -1.03106 0.00000 0.00000 0.00000 0.00000 -1.03106 D48 -0.00272 0.00004 0.00000 0.00004 0.00004 -0.00268 D49 -3.11220 0.00004 0.00000 0.00004 0.00004 -3.11216 D50 2.07603 0.00005 0.00000 0.00005 0.00005 2.07608 D51 -1.03345 0.00004 0.00000 0.00005 0.00005 -1.03341 D52 -2.10023 0.00004 0.00000 0.00005 0.00005 -2.10018 D53 1.07348 0.00004 0.00000 0.00004 0.00004 1.07352 D54 1.01934 0.00000 0.00000 0.00000 0.00000 1.01934 D55 3.11574 -0.00000 0.00000 -0.00000 -0.00000 3.11573 D56 -1.07366 -0.00000 0.00000 -0.00000 -0.00000 -1.07366 D57 -1.12134 0.00001 0.00000 0.00001 0.00001 -1.12133 D58 0.97506 0.00001 0.00000 0.00001 0.00001 0.97507 D59 3.06885 0.00001 0.00000 0.00001 0.00001 3.06886 D60 3.09070 0.00000 0.00000 0.00000 0.00000 3.09070 D61 -1.09609 0.00000 0.00000 0.00000 0.00000 -1.09609 D62 0.99770 0.00000 0.00000 0.00000 0.00000 0.99770 D63 2.27271 0.00002 0.00000 0.00002 0.00002 2.27273 D64 -0.87291 0.00002 0.00000 0.00002 0.00002 -0.87289 D65 -1.86225 0.00002 0.00000 0.00002 0.00002 -1.86223 D66 1.27531 0.00002 0.00000 0.00002 0.00002 1.27533 D67 0.21842 0.00003 0.00000 0.00003 0.00003 0.21845 D68 -2.92719 0.00002 0.00000 0.00002 0.00002 -2.92717 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D71 3.11558 0.00000 0.00000 0.00000 0.00000 3.11558 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00837 -0.00000 0.00000 -0.00000 -0.00000 3.00837 D74 -0.13396 -0.00000 0.00000 -0.00000 -0.00000 -0.13396 D75 -0.14245 -0.00000 0.00000 -0.00000 -0.00000 -0.14245 D76 2.99841 -0.00000 0.00000 -0.00000 -0.00000 2.99841 D77 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D78 -0.01581 -0.00000 0.00000 -0.00000 -0.00000 -0.01581 D79 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D82 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11680 -0.00001 0.00000 -0.00001 -0.00001 -3.11681 D102 0.02225 -0.00001 0.00000 -0.00001 -0.00001 0.02224 D103 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D104 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D105 0.00008 0.00002 0.00000 0.00002 0.00002 0.00010 D106 3.11667 0.00001 0.00000 0.00001 0.00001 3.11667 D107 -3.11050 0.00001 0.00000 0.00001 0.00001 -3.11048 D108 0.00609 0.00000 0.00000 0.00000 0.00000 0.00609 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00134 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13760 0.00000 0.00000 0.00000 0.00000 -3.13759 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00288 0.00000 0.00000 0.00000 0.00000 0.00289 D116 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D117 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D118 3.13378 -0.00001 0.00000 -0.00001 -0.00001 3.13377 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D121 3.11491 -0.00001 0.00000 -0.00001 -0.00001 3.11490 D122 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D123 -0.02152 -0.00001 0.00000 -0.00001 -0.00001 -0.02153 D124 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031488 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.268054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898791 8.113894 6.741691 2 9 0 -1.874359 10.889658 2.944813 3 9 0 2.409453 9.399323 -0.036958 4 8 0 1.161460 8.354692 4.470207 5 7 0 1.094741 11.269916 4.970362 6 7 0 2.337485 11.025853 5.462510 7 7 0 2.339186 12.888436 4.153641 8 7 0 -0.470006 7.313139 6.523042 9 7 0 3.589788 3.985747 12.072952 10 6 0 3.035060 12.027255 4.942457 11 6 0 1.121236 12.372022 4.192791 12 6 0 -0.002075 10.353324 5.192261 13 6 0 0.023235 9.148129 4.216926 14 6 0 -1.280555 8.306807 4.406844 15 6 0 -1.282681 7.081505 3.493575 16 6 0 -1.426048 7.885597 5.839325 17 6 0 -2.154558 7.390825 8.103634 18 6 0 -0.859672 7.028195 7.814822 19 6 0 2.827025 4.507668 11.345219 20 6 0 0.083173 6.384372 8.730526 21 6 0 -0.219951 6.222665 10.092204 22 6 0 0.672730 5.608086 10.952030 23 6 0 1.903715 5.139179 10.464498 24 6 0 2.219747 5.297919 9.106513 25 6 0 1.317179 5.913327 8.255395 26 6 0 0.138222 9.638710 2.783153 27 6 0 1.234369 9.281862 1.995887 28 6 0 1.339542 9.761528 0.699239 29 6 0 0.389391 10.598070 0.133537 30 6 0 -0.705284 10.965516 0.908791 31 6 0 -0.808099 10.485264 2.204171 32 1 0 4.090040 12.141280 5.151442 33 1 0 0.237352 12.756242 3.701238 34 1 0 0.999562 7.907459 5.320747 35 1 0 -2.130836 8.945951 4.150402 36 1 0 -2.706290 7.260480 9.023414 37 1 0 -1.161070 6.590249 10.488713 38 1 0 0.428776 5.490608 12.002355 39 1 0 3.169831 4.935830 8.728280 40 1 0 1.559523 6.030409 7.204791 41 1 0 1.999459 8.633187 2.403014 42 1 0 0.506993 10.952952 -0.883658 43 1 0 -1.476361 11.622666 0.523412 44 1 0 -0.932125 10.915981 5.088325 45 1 0 0.067813 9.989308 6.219915 46 1 0 -0.411642 6.454355 3.697862 47 1 0 -2.183841 6.484633 3.650270 48 1 0 -1.251200 7.382938 2.443379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813586 0.000000 3 F 8.705163 5.427992 0.000000 4 O 4.658676 4.238994 4.792001 0.000000 5 N 5.389469 3.614276 5.504619 2.958570 0.000000 6 N 6.126532 4.908867 5.735410 3.082662 1.358746 7 N 7.545240 4.817711 5.453436 4.694900 2.198928 8 N 2.566712 5.250468 7.461705 2.821462 4.529385 9 N 9.357649 12.682421 13.317279 9.098692 10.475265 10 C 7.332273 5.420987 5.664979 4.149833 2.083070 11 C 6.386639 3.567694 5.327966 4.027098 1.349058 12 C 3.975769 2.973907 5.836978 2.422748 1.446508 13 C 3.997789 2.872638 4.883918 1.410408 2.493546 14 C 2.847352 3.026757 5.878531 2.443306 3.839218 15 C 3.771988 3.892717 5.609705 2.923805 5.037441 16 C 1.742227 4.195660 7.178658 2.964748 4.308490 17 C 1.712191 6.239693 9.546387 5.012665 5.951696 18 C 2.547225 6.297417 8.829488 4.126865 5.468352 19 C 8.184271 11.549875 12.395830 8.052297 9.453444 20 C 3.979801 7.589730 9.558780 4.816137 6.247451 21 C 4.688162 8.695003 10.936400 6.169335 7.310022 22 C 6.063150 9.924625 11.753618 7.056680 8.247106 23 C 6.765521 10.192522 11.343948 6.842659 8.271995 24 C 6.302501 9.273391 10.023001 5.653243 7.351063 25 C 4.990811 7.946827 9.061365 4.506901 6.287604 26 C 5.217138 2.375181 3.628887 2.354117 2.891305 27 C 6.400767 3.626246 2.350973 2.643336 3.580413 28 C 7.562367 4.079760 1.348290 4.028784 4.536260 29 C 7.787873 3.621168 2.355147 4.943232 4.933940 30 C 6.853171 2.349016 3.612339 4.794249 4.452989 31 C 5.530233 1.359778 4.068730 3.681497 3.447940 32 H 8.221465 6.481498 6.104277 4.835174 3.124721 33 H 6.374256 2.918156 5.473667 4.562777 2.134234 34 H 4.154377 4.774724 5.737460 0.974498 3.382003 35 H 2.827871 2.301569 6.193041 3.360220 4.059248 36 H 2.443692 7.128283 10.622420 6.073589 6.852054 37 H 4.402424 8.712296 11.464260 6.688035 7.578928 38 H 6.754917 10.793203 12.811954 8.091542 9.126491 39 H 7.132657 9.712899 9.865614 5.818364 7.651705 40 H 4.942866 7.317871 8.032115 3.610912 5.714991 41 H 6.564041 4.515714 2.590081 2.247908 3.789741 42 H 8.820746 4.509106 2.598080 5.986916 5.891984 43 H 7.280232 2.561033 4.511853 5.763241 5.148821 44 H 3.801721 2.341611 6.303564 3.365320 2.060915 45 H 3.548262 3.912666 6.706699 2.632397 2.062988 46 H 4.266717 4.730595 5.529945 2.585043 5.203660 47 H 3.566865 4.471877 6.571865 3.919241 5.949005 48 H 4.660938 3.596783 4.859862 3.297463 5.195929 6 7 8 9 10 6 N 0.000000 7 N 2.276479 0.000000 8 N 4.773990 6.677541 0.000000 9 N 9.738034 11.980708 7.639043 0.000000 10 C 1.326601 1.359451 6.083307 10.761855 0.000000 11 C 2.214412 1.323487 5.792618 11.769465 2.084127 12 C 2.449259 3.603752 3.351517 10.039493 3.476871 13 C 3.230028 4.399719 2.988085 10.054236 4.229285 14 C 4.647349 5.844481 2.474400 10.057883 5.723037 15 C 5.704401 6.875613 3.145117 10.340715 6.723287 16 C 4.916033 6.484359 1.307361 8.900874 6.152982 17 C 6.353536 8.125263 2.311282 7.768369 7.643406 18 C 5.633512 7.614418 1.379031 6.869197 6.957730 19 C 8.793898 11.054142 6.480314 1.176353 9.878401 20 C 6.107798 8.266820 2.457967 5.405698 7.409806 21 C 7.144590 9.286992 3.740398 4.841620 8.414764 22 C 7.890401 10.099438 4.881494 3.521034 9.105015 23 C 7.736987 10.003376 5.088785 2.600072 8.900475 24 C 6.789834 9.064279 4.239127 3.521161 7.955379 25 C 5.914318 8.156042 2.855617 4.842940 7.162875 26 C 3.733615 4.157307 4.445783 11.409192 4.331214 27 C 4.034334 4.345561 5.222634 11.625149 4.411570 28 C 5.028237 4.765474 6.571587 12.953170 5.100314 29 C 5.689993 5.020828 7.235683 14.018381 5.671671 30 C 5.477084 4.847213 6.701868 13.849308 5.602493 31 C 4.561108 4.413737 5.369295 12.608647 4.964456 32 H 2.100569 2.149265 6.781316 10.708421 1.081507 33 H 3.241433 2.154031 6.171734 12.579587 3.146303 34 H 3.396250 5.288370 1.989563 8.226870 4.610756 35 H 5.100345 5.960226 3.324734 10.958831 6.066982 36 H 7.231717 8.991407 3.354937 7.724259 8.505260 37 H 7.561559 9.594377 4.089827 5.644812 8.827768 38 H 8.777908 10.953530 5.843996 3.501655 9.968080 39 H 6.960347 9.212016 4.874740 3.502265 8.039833 40 H 5.347450 7.546517 2.495829 5.656998 6.577044 41 H 3.898671 4.613812 4.981508 10.845993 4.363593 42 H 6.605291 5.698896 8.310354 15.030613 6.441186 43 H 6.268676 5.416561 7.455222 14.743822 6.328078 44 H 3.292786 3.932644 3.905437 10.828706 4.122471 45 H 2.607585 4.222981 2.746455 9.094234 3.819644 46 H 5.618744 7.012288 2.953398 9.604562 6.669782 47 H 6.659525 7.856197 3.446225 10.512887 7.721873 48 H 5.938404 6.791640 4.154370 11.300653 6.796109 11 12 13 14 15 11 C 0.000000 12 C 2.517123 0.000000 13 C 3.405830 1.550618 0.000000 14 C 4.726563 2.537641 1.563253 0.000000 15 C 5.852972 3.902600 2.549428 1.528211 0.000000 16 C 5.415509 2.921655 2.515271 1.500195 2.483880 17 C 7.130066 4.678213 4.789301 3.907577 4.701967 18 C 6.752747 4.320854 4.268314 3.664192 4.342229 19 C 10.766383 8.946194 8.955874 8.913288 9.228360 20 C 7.584231 5.317815 5.292876 4.924401 5.456849 21 C 8.626497 6.412430 6.567829 6.147507 6.738613 22 C 9.572842 7.493169 7.636451 7.344241 7.850041 23 C 9.605238 7.656097 7.657679 7.541128 7.906929 24 C 8.682990 6.768676 6.599761 6.587290 6.852244 25 C 7.632685 5.553088 5.333617 5.223821 5.549670 26 C 3.228683 2.516776 1.519735 2.534416 3.010475 27 C 3.793188 3.590771 2.533327 3.617775 3.663357 28 C 4.366606 4.726247 3.805659 4.767333 4.676205 29 C 4.489994 5.079747 4.348616 5.128329 5.143142 30 C 4.012367 4.383766 3.844137 4.431258 4.701068 31 C 3.352134 3.097704 2.555431 3.133793 3.670608 32 H 3.128266 4.465854 5.135287 6.640851 7.564124 33 H 1.081897 2.838043 3.651062 4.753882 5.878457 34 H 4.606453 2.646137 1.926369 2.488700 3.037991 35 H 4.723953 2.756410 2.164561 1.094188 2.151034 36 H 8.007043 5.617490 5.840878 4.943707 5.712951 37 H 8.847398 6.599727 6.876092 6.320598 7.013421 38 H 10.431809 8.379082 8.611320 8.279164 8.823796 39 H 8.947869 7.205113 6.927976 7.060044 7.199370 40 H 7.034223 5.017614 4.583415 4.590918 4.791247 41 H 4.237153 3.839910 2.731466 3.857506 3.790710 42 H 5.306731 6.126623 5.432068 6.179549 6.111563 43 H 4.557783 5.057954 4.691925 5.110216 5.429689 44 H 2.671765 1.091962 2.190286 2.719120 4.167652 45 H 3.300948 1.092458 2.172910 2.817114 4.208572 46 H 6.132981 4.195585 2.777582 2.165466 1.092593 47 H 6.773419 4.701553 3.505209 2.169941 1.092199 48 H 5.794813 4.235547 2.808122 2.170160 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429532 0.000000 18 C 2.226771 1.375370 0.000000 19 C 7.733945 6.605803 5.692846 0.000000 20 C 3.590330 2.532466 1.463550 4.229345 0.000000 21 C 4.723028 3.010268 2.498918 3.714205 1.404351 22 C 5.977598 4.391478 3.769223 2.450817 2.425959 23 C 6.326323 5.207031 4.269130 1.423719 2.805626 24 C 5.537365 4.951824 3.761002 2.450528 2.426251 25 C 4.153617 3.776108 2.485099 3.715175 1.403711 26 C 3.854936 6.214286 5.755716 10.337612 6.779748 27 C 4.878462 7.236397 6.582099 10.617886 7.421325 28 C 6.130912 8.523734 7.933421 11.964637 8.802569 29 C 6.573381 8.959941 8.561910 12.989875 9.579000 30 C 5.857949 8.163613 7.951075 12.771063 9.098796 31 C 4.511593 6.796482 6.590401 11.511061 7.759187 32 H 7.000803 8.383153 7.598478 9.911110 7.874440 33 H 5.573284 7.340982 7.136915 11.540183 8.119004 34 H 2.480520 4.237906 3.232687 7.154891 3.845277 35 H 2.115074 4.248179 4.326849 9.800211 5.695706 36 H 3.488297 1.080460 2.219155 6.601994 2.938444 37 H 4.833730 2.704910 2.726230 4.579918 2.163735 38 H 6.867261 5.048214 4.643243 2.673873 3.409270 39 H 6.178130 5.896296 4.631339 2.673801 3.409654 40 H 3.770922 4.056236 2.687047 4.590038 2.152386 41 H 4.909299 7.162150 6.327582 9.882702 6.983318 42 H 7.638312 10.027165 9.640282 14.016764 10.652891 43 H 6.498242 8.707939 8.640262 13.647484 9.860456 44 H 3.160884 4.797203 4.749096 9.713208 5.901859 45 H 2.608078 3.903773 3.488860 7.995646 4.393058 46 H 2.768273 4.829655 4.180835 8.529984 5.057415 47 H 2.707196 4.544722 4.403677 9.393051 5.564028 48 H 3.437395 5.731894 5.397364 10.204992 6.504299 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789062 2.428044 1.403282 0.000000 25 C 2.415022 2.789324 2.413186 1.384831 0.000000 26 C 8.075883 9.124811 9.075561 7.947332 6.724124 27 C 8.776337 9.696627 9.451308 8.209980 7.108821 28 C 10.157922 11.082213 10.818719 9.559331 8.479660 29 C 10.894518 11.917215 11.782250 10.580930 9.421899 30 C 10.347235 11.465934 11.491937 10.386535 9.142623 31 C 8.985362 10.124463 10.206251 9.149793 7.876339 32 H 8.832732 9.381228 9.057483 8.122325 7.490706 33 H 9.151022 10.191156 10.321729 9.421967 8.290468 34 H 5.205050 6.091411 5.910926 4.757160 3.562247 35 H 6.809757 8.078581 8.404578 7.536494 6.159268 36 H 2.898492 4.227026 5.275300 5.303243 4.311958 37 H 1.085377 2.131228 3.391032 3.874341 3.404064 38 H 2.146026 1.084664 2.159618 3.410367 3.873972 39 H 3.873869 3.410646 2.158438 1.084818 2.147427 40 H 3.397153 3.873830 3.396830 2.142191 1.084531 41 H 8.358233 9.164994 8.786626 7.490623 6.489492 42 H 11.973873 12.987632 12.826981 11.606741 10.467880 43 H 11.058949 12.229057 12.340409 11.284203 10.009194 44 H 6.897334 8.070461 8.385503 7.592282 6.333739 45 H 5.409716 6.477186 6.701549 5.913746 4.724162 46 H 6.401410 7.383427 7.271722 6.124953 4.904349 47 H 6.739734 7.889488 8.059284 7.111291 5.812977 48 H 7.804758 8.902177 8.906531 7.796931 6.521952 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386519 0.000000 29 C 2.829120 2.432023 1.386582 0.000000 30 C 2.446457 2.789037 2.382188 1.390809 0.000000 31 C 1.395492 2.379755 2.720474 2.394625 1.385360 32 H 5.242949 5.127246 5.748963 6.423058 6.509811 33 H 3.251417 3.996696 4.381225 4.172446 3.448626 34 H 3.190379 3.605387 4.991141 5.875273 5.632368 35 H 2.738231 4.009911 4.961776 5.021578 4.076626 36 H 7.258656 8.306680 9.587278 9.987625 9.142124 37 H 8.387903 9.225563 10.589800 11.211432 10.541613 38 H 10.113597 10.730890 12.117371 12.921167 12.422877 39 H 8.164084 8.243733 9.544779 10.661211 10.607452 40 H 5.881395 6.149012 7.502789 8.499139 8.314099 41 H 2.149368 1.082540 2.147438 3.406407 3.871447 42 H 3.912637 3.407843 2.148998 1.083724 2.163943 43 H 3.413120 3.872415 3.379950 2.163984 1.083938 44 H 2.844448 4.114271 5.075167 5.137840 4.185979 45 H 3.455316 4.438891 5.669837 6.125194 5.455154 46 H 3.358446 3.687936 4.795391 5.524169 5.311847 47 H 4.011491 4.716528 5.644541 5.992436 5.457119 48 H 2.671038 3.159781 3.925768 4.285321 3.935461 31 32 33 34 35 31 C 0.000000 32 H 5.951517 0.000000 33 H 2.914021 4.162268 0.000000 34 H 4.430097 5.244517 5.168604 0.000000 35 H 2.811927 7.064807 4.508700 3.499652 0.000000 36 H 7.778460 9.219787 8.197193 5.278415 5.188276 37 H 9.161297 9.320652 9.276037 5.754237 6.831102 38 H 11.067107 10.226010 11.033341 7.128173 8.952328 39 H 9.443736 8.096855 9.748304 5.015170 8.070633 40 H 7.103348 6.925496 7.698041 2.717810 5.607890 41 H 3.369289 4.922510 4.667975 3.168539 4.495612 42 H 3.388641 7.118482 4.934150 6.929090 6.027268 43 H 2.136635 7.257578 3.784227 6.553424 4.555019 44 H 2.918775 5.169863 2.584230 3.582826 2.489503 45 H 4.139975 4.685181 3.745451 2.451683 3.194611 46 H 4.317003 7.397239 6.335217 2.595528 3.060796 47 H 4.470896 8.579787 6.722934 3.866390 2.512176 48 H 3.142926 7.648808 5.715801 3.690569 2.476025 36 37 38 39 40 36 H 0.000000 37 H 2.232491 0.000000 38 H 4.672813 2.455185 0.000000 39 H 6.326129 4.959127 4.305895 0.000000 40 H 4.797669 4.301069 4.958487 2.472290 0.000000 41 H 8.237603 8.918580 10.222045 7.419516 5.479512 42 H 11.050322 12.294162 13.996165 11.648426 9.526922 43 H 9.632830 11.168341 13.152863 11.559443 9.226632 44 H 5.656436 6.923045 8.893286 8.114033 5.878482 45 H 4.796014 5.593423 7.335203 6.438326 4.343737 46 H 5.854635 6.833430 8.402364 6.359086 4.045216 47 H 5.453950 6.915310 8.807450 7.539680 5.182056 48 H 6.740115 8.084793 9.888238 8.064356 5.692147 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954918 2.522312 0.000000 44 H 4.584347 6.143046 4.651239 0.000000 45 H 4.487656 7.182078 6.123927 1.771750 0.000000 46 H 3.498192 6.486261 6.158100 4.702170 4.368812 47 H 4.865380 6.911075 6.056166 4.824069 4.894462 48 H 3.483035 5.187043 4.659642 4.424923 4.774430 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401131 0.0702081 0.0646279 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7153508017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000513 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2767 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1151. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979015 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007287 -0.000030342 0.000013554 2 9 0.000009358 0.000015996 0.000009845 3 9 -0.000003504 -0.000000411 -0.000000661 4 8 -0.000060844 -0.000063497 0.000084111 5 7 -0.000122322 0.000166546 0.000087072 6 7 0.000033519 -0.000064733 -0.000115948 7 7 0.000002507 -0.000009908 -0.000010794 8 7 0.000011883 0.000021958 0.000001889 9 7 -0.010056728 0.006883737 -0.009593105 10 6 0.000003247 -0.000011262 -0.000017564 11 6 -0.000011042 0.000022031 0.000015573 12 6 0.000010202 -0.000049620 -0.000056857 13 6 0.000028853 -0.000014143 0.000001572 14 6 -0.000040945 0.000022772 -0.000094377 15 6 -0.000016026 -0.000004923 0.000005951 16 6 0.000017461 0.000008754 0.000012825 17 6 -0.000016048 0.000005268 0.000000449 18 6 0.000025480 -0.000011921 0.000002488 19 6 0.009789790 -0.006696401 0.009329974 20 6 -0.000041721 0.000028159 -0.000037260 21 6 0.000031337 -0.000032882 0.000075288 22 6 -0.000193112 0.000078301 0.000065525 23 6 0.000336295 -0.000229982 0.000323049 24 6 0.000042828 0.000030283 -0.000218854 25 6 0.000074549 -0.000036364 0.000023403 26 6 0.000117754 0.000010986 0.000013435 27 6 -0.000026991 -0.000042754 -0.000016304 28 6 -0.000002801 -0.000001389 -0.000001229 29 6 -0.000003129 -0.000001022 -0.000000200 30 6 -0.000004401 -0.000002291 -0.000000208 31 6 0.000015497 0.000021103 0.000005846 32 1 -0.000000504 0.000001503 0.000000115 33 1 -0.000007502 0.000005679 0.000015959 34 1 0.000005857 0.000010135 0.000000808 35 1 0.000009256 0.000014764 0.000000062 36 1 0.000000700 0.000003289 0.000003321 37 1 0.000009376 -0.000005082 0.000007046 38 1 0.000003761 0.000002026 -0.000007734 39 1 -0.000006085 0.000002444 -0.000000201 40 1 0.000006968 -0.000004374 0.000004232 41 1 0.000001345 0.000004456 0.000000603 42 1 -0.000003754 -0.000001190 -0.000000521 43 1 -0.000001400 0.000001331 0.000001404 44 1 -0.000069924 -0.000108180 0.000047949 45 1 0.000111839 0.000060408 0.000013849 46 1 -0.000004470 -0.000003009 0.000004640 47 1 -0.000003586 0.000002931 -0.000002617 48 1 0.000004463 0.000000823 0.000002595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010056728 RMS 0.001804376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510789 RMS 0.000962786 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 Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316646 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56961 0.00000 0.00000 0.00000 0.00000 2.56961 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56766 -0.00000 0.00000 -0.00000 -0.00000 2.56766 R8 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R9 2.73350 -0.00000 0.00000 -0.00001 -0.00001 2.73349 R10 2.50691 0.00000 0.00000 0.00000 0.00000 2.50691 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50102 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93024 0.00000 0.00000 0.00001 0.00001 2.93025 R19 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R24 2.83496 -0.00000 0.00000 -0.00000 -0.00000 2.83496 R25 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63710 -0.00000 0.00000 -0.00001 -0.00001 2.63709 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85547 0.00000 0.00000 0.00000 0.00000 1.85547 A3 1.91511 0.00000 0.00000 0.00001 0.00001 1.91511 A4 2.12249 0.00001 0.00000 0.00003 0.00003 2.12252 A5 2.24078 -0.00001 0.00000 -0.00005 -0.00005 2.24073 A6 1.77559 -0.00000 0.00000 -0.00001 -0.00001 1.77558 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13644 -0.00001 0.00000 -0.00002 -0.00002 2.13642 A14 2.21407 0.00001 0.00000 0.00002 0.00002 2.21409 A15 1.96453 0.00000 0.00000 0.00001 0.00001 1.96454 A16 1.88043 -0.00001 0.00000 -0.00004 -0.00004 1.88040 A17 1.88277 0.00001 0.00000 0.00004 0.00004 1.88281 A18 1.93320 0.00000 0.00000 0.00000 0.00000 1.93320 A19 1.90886 -0.00001 0.00000 -0.00002 -0.00002 1.90884 A20 1.89201 -0.00000 0.00000 -0.00001 -0.00001 1.89200 A21 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A22 1.92676 0.00000 0.00000 0.00001 0.00001 1.92677 A23 1.86498 -0.00000 0.00000 -0.00000 -0.00000 1.86498 A24 1.90527 -0.00001 0.00000 -0.00002 -0.00002 1.90525 A25 1.92171 0.00001 0.00000 0.00003 0.00003 1.92174 A26 1.92992 -0.00001 0.00000 -0.00002 -0.00002 1.92990 A27 1.93914 0.00000 0.00000 0.00001 0.00001 1.93915 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92625 A29 1.88102 -0.00000 0.00000 -0.00002 -0.00002 1.88100 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88842 0.00000 0.00000 0.00000 0.00000 1.88842 A39 1.98742 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14091 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08857 -0.00000 0.00000 -0.00001 -0.00001 2.08856 A47 2.20324 -0.00001 0.00000 -0.00004 -0.00004 2.20321 A48 2.11562 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09714 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07476 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08073 A65 2.09175 -0.00001 0.00000 -0.00004 -0.00004 2.09172 A66 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 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0.00000 0.00000 0.00001 0.00001 -3.14130 D30 1.14715 0.00012 0.00000 0.00039 0.00039 1.14754 D31 -3.02247 0.00012 0.00000 0.00039 0.00039 -3.02207 D32 -0.90079 0.00012 0.00000 0.00038 0.00038 -0.90042 D33 -3.02961 0.00011 0.00000 0.00035 0.00035 -3.02925 D34 -0.91604 0.00011 0.00000 0.00036 0.00036 -0.91568 D35 1.20563 0.00011 0.00000 0.00034 0.00034 1.20598 D36 -0.94535 0.00011 0.00000 0.00034 0.00034 -0.94501 D37 1.16822 0.00011 0.00000 0.00034 0.00034 1.16856 D38 -2.99329 0.00010 0.00000 0.00032 0.00032 -2.99296 D39 -1.00593 0.00001 0.00000 0.00003 0.00003 -1.00590 D40 1.13312 0.00001 0.00000 0.00003 0.00003 1.13316 D41 -3.09115 0.00001 0.00000 0.00003 0.00003 -3.09112 D42 -3.11233 0.00001 0.00000 0.00003 0.00003 -3.11229 D43 -0.97328 0.00001 0.00000 0.00004 0.00004 -0.97324 D44 1.08564 0.00001 0.00000 0.00003 0.00003 1.08567 D45 1.05417 0.00001 0.00000 0.00002 0.00002 1.05418 D46 -3.08997 0.00001 0.00000 0.00002 0.00002 -3.08995 D47 -1.03106 0.00001 0.00000 0.00002 0.00002 -1.03104 D48 -0.00268 0.00004 0.00000 0.00014 0.00014 -0.00254 D49 -3.11216 0.00004 0.00000 0.00012 0.00012 -3.11204 D50 2.07608 0.00005 0.00000 0.00015 0.00015 2.07623 D51 -1.03341 0.00004 0.00000 0.00014 0.00014 -1.03327 D52 -2.10018 0.00004 0.00000 0.00014 0.00014 -2.10004 D53 1.07352 0.00004 0.00000 0.00013 0.00013 1.07365 D54 1.01934 0.00001 0.00000 0.00002 0.00002 1.01936 D55 3.11573 0.00001 0.00000 0.00002 0.00002 3.11576 D56 -1.07366 0.00001 0.00000 0.00002 0.00002 -1.07363 D57 -1.12133 0.00000 0.00000 0.00000 0.00000 -1.12132 D58 0.97507 0.00000 0.00000 0.00000 0.00000 0.97507 D59 3.06886 0.00000 0.00000 0.00000 0.00000 3.06887 D60 3.09070 0.00000 0.00000 0.00001 0.00001 3.09071 D61 -1.09609 0.00000 0.00000 0.00001 0.00001 -1.09608 D62 0.99770 0.00000 0.00000 0.00001 0.00001 0.99771 D63 2.27273 0.00002 0.00000 0.00007 0.00007 2.27280 D64 -0.87289 0.00002 0.00000 0.00005 0.00005 -0.87284 D65 -1.86223 0.00003 0.00000 0.00008 0.00008 -1.86215 D66 1.27533 0.00002 0.00000 0.00006 0.00006 1.27540 D67 0.21845 0.00002 0.00000 0.00008 0.00008 0.21853 D68 -2.92717 0.00002 0.00000 0.00006 0.00006 -2.92711 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D71 3.11558 0.00000 0.00000 0.00001 0.00001 3.11559 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00837 0.00000 0.00000 0.00000 0.00000 3.00837 D74 -0.13396 0.00000 0.00000 0.00001 0.00001 -0.13395 D75 -0.14245 0.00000 0.00000 0.00001 0.00001 -0.14244 D76 2.99841 0.00000 0.00000 0.00001 0.00001 2.99842 D77 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D78 -0.01581 0.00000 0.00000 0.00000 0.00000 -0.01581 D79 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D82 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D83 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D86 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D94 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D98 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11681 -0.00001 0.00000 -0.00002 -0.00002 -3.11684 D102 0.02224 -0.00001 0.00000 -0.00002 -0.00002 0.02222 D103 -0.00563 -0.00000 0.00000 -0.00001 -0.00001 -0.00565 D104 3.13342 -0.00000 0.00000 -0.00001 -0.00001 3.13341 D105 0.00010 0.00002 0.00000 0.00005 0.00005 0.00015 D106 3.11667 0.00001 0.00000 0.00002 0.00002 3.11669 D107 -3.11048 0.00001 0.00000 0.00004 0.00004 -3.11044 D108 0.00609 0.00000 0.00000 0.00001 0.00001 0.00610 D109 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D110 0.00134 0.00000 0.00000 0.00001 0.00001 0.00134 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13759 0.00000 0.00000 0.00001 0.00001 -3.13759 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00289 0.00000 0.00000 0.00001 0.00001 0.00289 D116 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D117 -0.00254 -0.00000 0.00000 -0.00001 -0.00001 -0.00255 D118 3.13377 -0.00001 0.00000 -0.00002 -0.00002 3.13375 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00430 -0.00000 0.00000 -0.00001 -0.00001 -0.00431 D121 3.11490 -0.00001 0.00000 -0.00003 -0.00003 3.11487 D122 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D123 -0.02153 -0.00001 0.00000 -0.00002 -0.00002 -0.02155 D124 -3.13843 0.00000 0.00000 0.00001 0.00001 -3.13842 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031908 0.000006 NO RMS Displacement 0.003166 0.000004 NO Predicted change in Energy=-8.301292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898193 8.113353 6.742315 2 9 0 -1.873858 10.889632 2.945736 3 9 0 2.409246 9.398935 -0.036860 4 8 0 1.161978 8.354361 4.470521 5 7 0 1.094944 11.269828 4.970584 6 7 0 2.338045 11.025929 5.461910 7 7 0 2.338539 12.888745 4.153364 8 7 0 -0.469354 7.312753 6.523520 9 7 0 3.572903 3.997571 12.056471 10 6 0 3.035084 12.027570 4.941598 11 6 0 1.120725 12.372068 4.193177 12 6 0 -0.001528 10.352921 5.192845 13 6 0 0.023711 9.147797 4.217412 14 6 0 -1.280058 8.306452 4.407412 15 6 0 -1.282262 7.081184 3.494099 16 6 0 -1.425445 7.885177 5.839883 17 6 0 -2.153903 7.390290 8.104182 18 6 0 -0.858995 7.027750 7.815287 19 6 0 2.827298 4.507713 11.345075 20 6 0 0.083852 6.383980 8.730914 21 6 0 -0.219357 6.222239 10.092672 22 6 0 0.673200 5.607762 10.952482 23 6 0 1.904429 5.138871 10.464800 24 6 0 2.220553 5.297678 9.106564 25 6 0 1.317951 5.913017 8.255641 26 6 0 0.138528 9.638442 2.783649 27 6 0 1.234505 9.281515 1.996182 28 6 0 1.339502 9.761222 0.699535 29 6 0 0.389340 10.597888 0.134032 30 6 0 -0.705157 10.965425 0.909493 31 6 0 -0.807795 10.485125 2.204867 32 1 0 4.090168 12.141785 5.149951 33 1 0 0.236446 12.756164 3.702237 34 1 0 1.000192 7.907089 5.321053 35 1 0 -2.130359 8.945612 4.151066 36 1 0 -2.705598 7.259880 9.023978 37 1 0 -1.160500 6.589767 10.489148 38 1 0 0.429229 5.490255 12.002786 39 1 0 3.170638 4.935672 8.728290 40 1 0 1.560235 6.030172 7.205037 41 1 0 1.999598 8.632744 2.403149 42 1 0 0.506804 10.952800 -0.883169 43 1 0 -1.476223 11.622684 0.524281 44 1 0 -0.931751 10.915362 5.089299 45 1 0 0.068817 9.988832 6.220442 46 1 0 -0.411214 6.454019 3.698298 47 1 0 -2.183414 6.484313 3.650836 48 1 0 -1.250855 7.382661 2.443915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813626 0.000000 3 F 8.705105 5.427987 0.000000 4 O 4.658768 4.238971 4.792004 0.000000 5 N 5.389574 3.613633 5.504737 2.958801 0.000000 6 N 6.127049 4.908140 5.734863 3.082736 1.358745 7 N 7.545223 4.816546 5.453600 4.695266 2.198925 8 N 2.566727 5.250451 7.461708 2.821524 4.529578 9 N 9.330327 12.655955 13.295770 9.074183 10.451592 10 C 7.332630 5.419971 5.664490 4.150049 2.083065 11 C 6.386428 3.566687 5.328510 4.027480 1.349059 12 C 3.975826 2.973748 5.837100 2.422755 1.446501 13 C 3.997841 2.872615 4.883921 1.410411 2.493556 14 C 2.847353 3.026866 5.878439 2.443322 3.839192 15 C 3.771938 3.892937 5.609534 2.923815 5.037445 16 C 1.742249 4.195702 7.178610 2.964801 4.308585 17 C 1.712154 6.239662 9.546390 5.012783 5.951912 18 C 2.547181 6.297349 8.829504 4.126947 5.468586 19 C 8.183354 11.548968 12.395454 8.051675 9.453115 20 C 3.979680 7.589586 9.558832 4.816191 6.247711 21 C 4.688004 8.694863 10.936562 6.169491 7.310358 22 C 6.062866 9.924396 11.753829 7.056807 8.247421 23 C 6.765325 10.192303 11.344067 6.842659 8.272261 24 C 6.302322 9.273077 10.022880 5.653033 7.351183 25 C 4.990742 7.946662 9.061353 4.506841 6.287825 26 C 5.217146 2.375173 3.628884 2.354115 2.891165 27 C 6.400748 3.626240 2.350971 2.643337 3.580493 28 C 7.562322 4.079756 1.348289 4.028785 4.536249 29 C 7.787823 3.621169 2.355146 4.943230 4.933722 30 C 6.853141 2.349020 3.612337 4.794244 4.452582 31 C 5.530235 1.359780 4.068723 3.681488 3.447515 32 H 8.221988 6.480437 6.103420 4.835339 3.124716 33 H 6.373674 2.917125 5.474751 4.563194 2.134226 34 H 4.154508 4.774710 5.737445 0.974490 3.382280 35 H 2.827860 2.301701 6.192919 3.360226 4.059085 36 H 2.443665 7.128248 10.622428 6.073714 6.852284 37 H 4.402233 8.712106 11.464352 6.688166 7.579218 38 H 6.754623 10.792944 12.812155 8.091664 9.126801 39 H 7.132494 9.712596 9.865511 5.818139 7.651822 40 H 4.942807 7.317718 8.032090 3.610823 5.715179 41 H 6.564029 4.515706 2.590079 2.247917 3.790030 42 H 8.820684 4.509109 2.598080 5.986914 5.891761 43 H 7.280202 2.561039 4.511852 5.763233 5.148302 44 H 3.801396 2.341600 6.303913 3.365311 2.060881 45 H 3.548651 3.912688 6.706670 2.632246 2.063014 46 H 4.266673 4.730787 5.529822 2.585065 5.203771 47 H 3.566780 4.472117 6.571656 3.919262 5.948993 48 H 4.660888 3.597055 4.859624 3.297438 5.195853 6 7 8 9 10 6 N 0.000000 7 N 2.276483 0.000000 8 N 4.774535 6.677843 0.000000 9 N 9.716528 11.959754 7.612084 0.000000 10 C 1.326602 1.359451 6.083837 10.742046 0.000000 11 C 2.214416 1.323484 5.792712 11.746351 2.084126 12 C 2.449272 3.603725 3.351445 10.013810 3.476865 13 C 3.229906 4.399684 2.988082 10.028581 4.229173 14 C 4.647386 5.844331 2.474387 10.031241 5.722983 15 C 5.704377 6.875507 3.145129 10.314820 6.723204 16 C 4.916406 6.484413 1.307340 8.873721 6.153265 17 C 6.354296 8.125516 2.311322 7.741281 7.644076 18 C 5.634260 7.614799 1.379025 6.841882 6.958459 19 C 8.794211 11.054469 6.479472 1.149894 9.879066 20 C 6.108639 8.267378 2.457894 5.378453 7.410722 21 C 7.145608 9.287654 3.740397 4.815276 8.415868 22 C 7.891427 10.100201 4.881406 3.495681 9.106216 23 C 7.737854 10.004160 5.088644 2.572895 8.901591 24 C 6.790447 9.064899 4.238896 3.495866 7.956246 25 C 5.915014 8.156656 2.855515 4.816643 7.163741 26 C 3.733105 4.156998 4.445783 11.384181 4.330671 27 C 4.033863 4.345622 5.222638 11.601620 4.411166 28 C 5.027602 4.765334 6.571588 12.930110 5.099650 29 C 5.689196 5.020202 7.235678 13.994421 5.670683 30 C 5.476243 4.846230 6.701859 13.824178 5.601378 31 C 4.560384 4.412873 5.369288 12.583043 4.963522 32 H 2.100569 2.149264 6.781998 10.690921 1.081507 33 H 3.241432 2.154041 6.171589 12.555402 3.146306 34 H 3.396595 5.288815 1.989655 8.201770 4.611197 35 H 5.100261 5.959812 3.324711 10.931868 6.066730 36 H 7.232551 8.991680 3.354977 7.697938 8.506006 37 H 7.562571 9.594923 4.089816 5.619705 8.828814 38 H 8.778971 10.954293 5.843912 3.480471 9.969320 39 H 6.960868 9.212692 4.874533 3.481183 8.040674 40 H 5.347997 7.547085 2.495739 5.631936 6.577776 41 H 3.898448 4.614290 4.981521 10.823434 4.363576 42 H 6.604454 5.698228 8.310347 15.007013 6.440128 43 H 6.267769 5.415308 7.455210 14.718268 6.326809 44 H 3.292815 3.932558 3.905073 10.802279 4.122452 45 H 2.607745 4.223025 2.746431 9.068245 3.819769 46 H 5.618818 7.012412 2.953419 9.579477 6.669876 47 H 6.659569 7.856039 3.446249 10.486838 7.721820 48 H 5.938173 6.791386 4.154372 11.275137 6.795798 11 12 13 14 15 11 C 0.000000 12 C 2.517090 0.000000 13 C 3.405870 1.550623 0.000000 14 C 4.726404 2.537634 1.563259 0.000000 15 C 5.852906 3.902600 2.549439 1.528210 0.000000 16 C 5.415424 2.921637 2.515289 1.500195 2.483870 17 C 7.130025 4.678225 4.789344 3.907565 4.701933 18 C 6.752829 4.320789 4.268311 3.664149 4.342198 19 C 10.766156 8.945314 8.955114 8.912461 9.227625 20 C 7.584415 5.317680 5.292826 4.924309 5.456793 21 C 8.626718 6.412355 6.567851 6.147457 6.738600 22 C 9.573103 7.493011 7.636416 7.344119 7.849987 23 C 9.605549 7.655880 7.657575 7.540987 7.906849 24 C 8.683201 6.768332 6.599495 6.587035 6.852034 25 C 7.632945 5.552881 5.333494 5.223701 5.549596 26 C 3.228651 2.516808 1.519734 2.534402 3.010474 27 C 3.793580 3.590869 2.533331 3.617708 3.663240 28 C 4.366911 4.726341 3.805661 4.767264 4.676092 29 C 4.489911 5.079801 4.348614 5.128289 5.143103 30 C 4.011867 4.383761 3.844132 4.431263 4.701124 31 C 3.351585 3.097669 2.555423 3.133824 3.670702 32 H 3.128264 4.465854 5.135140 6.640819 7.564029 33 H 1.081898 2.837978 3.651160 4.753630 5.878366 34 H 4.606806 2.646124 1.926368 2.488729 3.038005 35 H 4.723550 2.756401 2.164556 1.094190 2.151039 36 H 8.006988 5.617516 5.840928 4.943699 5.712914 37 H 8.847499 6.599650 6.876085 6.320508 7.013347 38 H 10.432042 8.378924 8.611278 8.279029 8.823719 39 H 8.948149 7.204762 6.927710 7.059805 7.199188 40 H 7.034495 5.017388 4.583274 4.590798 4.791188 41 H 4.237824 3.840041 2.731475 3.857419 3.790529 42 H 5.306648 6.126680 5.432066 6.179505 6.111517 43 H 4.557029 5.057916 4.691917 5.110243 5.429794 44 H 2.671645 1.091960 2.190292 2.718952 4.167546 45 H 3.300928 1.092458 2.172902 2.817259 4.208655 46 H 6.133111 4.195588 2.777604 2.165465 1.092593 47 H 6.773266 4.701548 3.505219 2.169942 1.092198 48 H 5.794695 4.235550 2.808116 2.170152 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226717 1.375384 0.000000 19 C 7.733060 6.604922 5.691990 0.000000 20 C 3.590213 2.532391 1.463480 4.228559 0.000000 21 C 4.722947 3.010134 2.498894 3.713517 1.404451 22 C 5.977424 4.391210 3.769082 2.450383 2.425945 23 C 6.326145 5.206867 4.268993 1.423001 2.805558 24 C 5.537116 4.951733 3.760872 2.450126 2.426243 25 C 4.153495 3.776115 2.485083 3.714513 1.403813 26 C 3.854935 6.214298 5.755706 10.336919 6.779711 27 C 4.878436 7.236415 6.582111 10.617343 7.421343 28 C 6.130878 8.523731 7.933422 11.964130 8.802583 29 C 6.573355 8.959915 8.561887 12.989279 9.578973 30 C 5.857943 8.163578 7.951034 12.770343 9.098725 31 C 4.511603 6.796464 6.590362 11.510289 7.759105 32 H 7.001194 8.384069 7.599447 9.912288 7.875670 33 H 5.572964 7.340537 7.136658 11.539602 8.118842 34 H 2.480601 4.238066 3.232804 7.154224 3.845347 35 H 2.115072 4.248141 4.326786 9.799341 5.695586 36 H 3.488301 1.080462 2.219180 6.601125 2.938387 37 H 4.833627 2.704764 2.726218 4.579311 2.163828 38 H 6.867083 5.047951 4.643119 2.673707 3.409278 39 H 6.177900 5.896219 4.631232 2.673686 3.409670 40 H 3.770806 4.056255 2.687051 4.589471 2.152483 41 H 4.909268 7.162195 6.327622 9.882257 6.983382 42 H 7.638281 10.027129 9.640258 14.016198 10.652868 43 H 6.498243 8.707888 8.640206 13.646710 9.860359 44 H 3.160559 4.796802 4.748666 9.712011 5.901376 45 H 2.608258 3.904022 3.488893 7.994607 4.392910 46 H 2.768261 4.829636 4.180823 8.529318 5.057393 47 H 2.707188 4.544662 4.403643 9.392311 5.563969 48 H 3.437384 5.731857 5.397329 10.204279 6.504242 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413012 1.404855 0.000000 24 C 2.789333 2.428553 1.403552 0.000000 25 C 2.415288 2.789595 2.413222 1.384703 0.000000 26 C 8.075912 9.124806 9.075496 7.947095 6.724026 27 C 8.776448 9.696744 9.451338 8.209798 7.108767 28 C 10.158025 11.082333 10.818765 9.559164 8.479616 29 C 10.894556 11.917248 11.782238 10.580732 9.421829 30 C 10.347203 11.465865 11.491848 10.386294 9.142521 31 C 8.985318 10.124366 10.206130 9.149531 7.876219 32 H 8.834225 9.382883 9.059022 8.123549 7.491865 33 H 9.150825 10.190998 10.321704 9.421913 8.290464 34 H 5.205226 6.091537 5.910906 4.756932 3.562177 35 H 6.809654 8.078394 8.404405 7.536234 6.159141 36 H 2.898310 4.226688 5.275130 5.303208 4.311998 37 H 1.085367 2.131072 3.391089 3.874603 3.404301 38 H 2.145925 1.084651 2.159881 3.410869 3.874229 39 H 3.874126 3.411148 2.158713 1.084805 2.147335 40 H 3.397392 3.874094 3.396901 2.142048 1.084525 41 H 8.358413 9.165203 8.786718 7.490478 6.489469 42 H 11.973914 12.987677 12.826984 11.606554 10.467818 43 H 11.058872 12.228928 12.340282 11.283946 10.009078 44 H 6.896859 8.069907 8.384973 7.591694 6.333272 45 H 5.409662 6.476979 6.701207 5.913256 4.723837 46 H 6.401450 7.383447 7.271683 6.124758 4.904291 47 H 6.739693 7.889399 8.059205 7.111118 5.812931 48 H 7.804746 8.902133 8.906459 7.796712 6.521869 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386519 0.000000 29 C 2.829119 2.432025 1.386583 0.000000 30 C 2.446456 2.789038 2.382188 1.390808 0.000000 31 C 1.395488 2.379752 2.720468 2.394621 1.385359 32 H 5.242287 5.126618 5.747994 6.421774 6.508491 33 H 3.251704 3.997491 4.382080 4.172963 3.448591 34 H 3.190371 3.605373 4.991129 5.875264 5.632361 35 H 2.738192 4.009822 4.961676 5.021501 4.076597 36 H 7.258672 8.306705 9.587278 9.987597 9.142084 37 H 8.387885 9.225618 10.589838 11.211399 10.541514 38 H 10.113577 10.730995 12.117476 12.921177 12.422780 39 H 8.163853 8.243558 9.544627 10.661031 10.607229 40 H 5.881288 6.148944 7.502734 8.499068 8.314001 41 H 2.149369 1.082540 2.147438 3.406408 3.871448 42 H 3.912636 3.407844 2.148999 1.083724 2.163942 43 H 3.413119 3.872417 3.379951 2.163985 1.083938 44 H 2.844652 4.114547 5.075496 5.138165 4.186243 45 H 3.455312 4.438862 5.669820 6.125200 5.455177 46 H 3.358475 3.687862 4.795329 5.524177 5.311932 47 H 4.011479 4.716396 5.644400 5.992369 5.457158 48 H 2.671021 3.159608 3.925603 4.285264 3.935535 31 32 33 34 35 31 C 0.000000 32 H 5.950469 0.000000 33 H 2.913790 4.162273 0.000000 34 H 4.430090 5.244986 5.168887 0.000000 35 H 2.811933 7.064578 4.508161 3.499678 0.000000 36 H 7.778440 9.220820 8.196687 5.278581 5.188243 37 H 9.161197 9.322095 9.275671 5.754402 6.830953 38 H 11.066985 10.227741 11.033118 7.128299 8.952122 39 H 9.443485 8.098031 9.748373 5.014920 8.070388 40 H 7.103230 6.926454 7.698117 2.717695 5.607764 41 H 3.369286 4.922273 4.668932 3.168524 4.495514 42 H 3.388637 7.117072 4.934690 6.929080 6.027185 43 H 2.136634 7.256101 3.783836 6.553419 4.555017 44 H 2.918975 5.169862 2.584023 3.582711 2.489349 45 H 4.139999 4.685341 3.745341 2.451533 3.194840 46 H 4.317109 7.397325 6.335338 2.595537 3.060800 47 H 4.470979 8.579754 6.722684 3.866428 2.512178 48 H 3.143044 7.648426 5.715765 3.690550 2.476027 36 37 38 39 40 36 H 0.000000 37 H 2.232286 0.000000 38 H 4.672473 2.455048 0.000000 39 H 6.326098 4.959376 4.306415 0.000000 40 H 4.797714 4.301271 4.958737 2.472170 0.000000 41 H 8.237657 8.918708 10.222246 7.419372 5.479467 42 H 11.050283 12.294127 13.996187 11.648261 9.526861 43 H 9.632771 11.168192 13.152699 11.559205 9.226526 44 H 5.656039 6.922534 8.892713 8.113479 5.878046 45 H 4.796288 5.593453 7.335025 6.437781 4.343357 46 H 5.854612 6.833411 8.402363 6.358920 4.045180 47 H 5.453883 6.915200 8.807333 7.539543 5.182036 48 H 6.740073 8.084716 9.888169 8.064163 5.692077 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522313 0.000000 44 H 4.584599 6.143388 4.651466 0.000000 45 H 4.487606 7.182086 6.123959 1.771745 0.000000 46 H 3.498037 6.486264 6.158224 4.702066 4.368815 47 H 4.865190 6.910995 6.056263 4.823902 4.894597 48 H 3.482788 5.186978 4.659783 4.424913 4.774497 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402798 0.0702555 0.0646796 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6028630219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000550 0.000208 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2034 993. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904456 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008256 0.000001758 -0.000063951 2 9 0.000008947 0.000018652 0.000008608 3 9 -0.000000831 -0.000001093 -0.000002881 4 8 -0.000053478 -0.000057231 0.000073719 5 7 -0.000121771 0.000168288 0.000085030 6 7 0.000031285 -0.000063723 -0.000117065 7 7 0.000006678 -0.000008262 -0.000010731 8 7 0.000000150 0.000028593 0.000026034 9 7 0.030565312 -0.020911128 0.029139036 10 6 0.000003984 -0.000009045 -0.000019057 11 6 -0.000011734 0.000019858 0.000018520 12 6 0.000007339 -0.000053355 -0.000055564 13 6 0.000019079 -0.000021060 0.000001085 14 6 -0.000039228 0.000017555 -0.000090853 15 6 -0.000013701 0.000004188 0.000001946 16 6 -0.000050917 0.000043715 -0.000011004 17 6 0.000051474 -0.000023787 0.000001130 18 6 -0.000076078 0.000024588 -0.000009679 19 6 -0.029729326 0.020344437 -0.028349935 20 6 0.000133488 -0.000082278 0.000115460 21 6 -0.000088461 0.000096322 -0.000228695 22 6 0.000598345 -0.000235321 -0.000198738 23 6 -0.001012503 0.000697631 -0.000984622 24 6 -0.000122688 -0.000091443 0.000661527 25 6 -0.000219381 0.000118167 -0.000070692 26 6 0.000122251 0.000012327 0.000017392 27 6 -0.000028243 -0.000041740 -0.000018245 28 6 -0.000005768 -0.000000485 -0.000000119 29 6 -0.000001716 -0.000001533 -0.000001160 30 6 -0.000005641 -0.000001852 0.000000077 31 6 0.000016354 0.000020534 0.000005609 32 1 -0.000000203 0.000001748 -0.000000026 33 1 -0.000007388 0.000005167 0.000015723 34 1 -0.000006439 0.000002083 0.000015234 35 1 0.000009384 0.000015006 -0.000002590 36 1 0.000007621 0.000000388 -0.000000566 37 1 -0.000019000 0.000014584 -0.000017612 38 1 0.000001612 -0.000004754 0.000023931 39 1 0.000023461 -0.000009141 -0.000005453 40 1 -0.000018096 0.000011251 -0.000015003 41 1 0.000001275 0.000004180 0.000001752 42 1 -0.000003679 -0.000001183 -0.000000761 43 1 -0.000001496 0.000001532 0.000001116 44 1 -0.000070389 -0.000109347 0.000048656 45 1 0.000111427 0.000058081 0.000012690 46 1 -0.000003807 -0.000003710 0.000004792 47 1 -0.000004477 0.000003341 -0.000001127 48 1 0.000005230 -0.000002506 -0.000002939 ------------------------------------------------------------------- Cartesian Forces: Max 0.030565312 RMS 0.005480896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122085 RMS 0.002924059 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 -- RFO/linear search Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314988 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56961 0.00000 0.00000 0.00000 0.00000 2.56961 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56766 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R9 2.73349 0.00000 0.00000 0.00000 0.00000 2.73349 R10 2.50691 0.00000 0.00000 0.00000 0.00000 2.50692 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50102 0.00000 0.00000 0.00000 0.00000 2.50103 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93025 -0.00000 0.00000 -0.00000 -0.00000 2.93025 R19 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R24 2.83496 0.00000 0.00000 0.00000 0.00000 2.83496 R25 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85547 -0.00001 0.00000 -0.00001 -0.00001 1.85546 A3 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A4 2.12252 0.00001 0.00000 0.00001 0.00001 2.12253 A5 2.24073 -0.00002 0.00000 -0.00002 -0.00002 2.24072 A6 1.77558 0.00000 0.00000 0.00000 0.00000 1.77558 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13642 -0.00001 0.00000 -0.00001 -0.00001 2.13641 A14 2.21409 0.00001 0.00000 0.00001 0.00001 2.21410 A15 1.96454 0.00001 0.00000 0.00001 0.00001 1.96455 A16 1.88040 -0.00001 0.00000 -0.00001 -0.00001 1.88038 A17 1.88281 0.00002 0.00000 0.00002 0.00002 1.88283 A18 1.93320 0.00000 0.00000 0.00000 0.00000 1.93320 A19 1.90884 -0.00001 0.00000 -0.00001 -0.00001 1.90883 A20 1.89200 -0.00000 0.00000 -0.00000 -0.00000 1.89200 A21 1.91501 0.00000 0.00000 0.00000 0.00000 1.91502 A22 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A23 1.86498 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90525 -0.00001 0.00000 -0.00001 -0.00001 1.90524 A25 1.92174 0.00001 0.00000 0.00001 0.00001 1.92175 A26 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A27 1.93915 0.00001 0.00000 0.00001 0.00001 1.93915 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88842 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08856 0.00001 0.00000 0.00001 0.00001 2.08857 A47 2.20321 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10477 A67 2.13641 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A81 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A82 2.05376 -0.00000 0.00000 -0.00000 -0.00000 2.05376 A83 2.15067 0.00000 0.00000 0.00000 0.00000 2.15068 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D2 3.13782 -0.00001 0.00000 -0.00001 -0.00001 3.13782 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D5 1.24425 -0.00001 0.00000 -0.00001 -0.00001 1.24424 D6 -0.85630 0.00000 0.00000 0.00000 0.00000 -0.85630 D7 -2.95580 -0.00000 0.00000 -0.00000 -0.00000 -2.95580 D8 0.00854 0.00001 0.00000 0.00001 0.00001 0.00855 D9 3.05313 -0.00004 0.00000 -0.00004 -0.00004 3.05309 D10 -0.01051 -0.00001 0.00000 -0.00001 -0.00001 -0.01052 D11 -3.13429 -0.00001 0.00000 -0.00001 -0.00001 -3.13430 D12 -3.04668 0.00004 0.00000 0.00004 0.00004 -3.04664 D13 0.11272 0.00004 0.00000 0.00004 0.00004 0.11277 D14 -1.40729 0.00009 0.00000 0.00010 0.00010 -1.40719 D15 2.73946 0.00010 0.00000 0.00010 0.00010 2.73957 D16 0.70026 0.00010 0.00000 0.00011 0.00011 0.70036 D17 1.61773 0.00004 0.00000 0.00004 0.00004 1.61778 D18 -0.51870 0.00004 0.00000 0.00005 0.00005 -0.51866 D19 -2.55791 0.00005 0.00000 0.00005 0.00005 -2.55786 D20 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D24 0.00723 0.00000 0.00000 0.00000 0.00000 0.00724 D25 3.13003 0.00000 0.00000 0.00000 0.00000 3.13004 D26 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D27 3.14070 0.00001 0.00000 0.00001 0.00001 3.14071 D28 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14754 0.00013 0.00000 0.00013 0.00013 1.14768 D31 -3.02207 0.00012 0.00000 0.00012 0.00012 -3.02195 D32 -0.90042 0.00012 0.00000 0.00013 0.00013 -0.90029 D33 -3.02925 0.00012 0.00000 0.00012 0.00012 -3.02913 D34 -0.91568 0.00011 0.00000 0.00011 0.00011 -0.91557 D35 1.20598 0.00011 0.00000 0.00012 0.00012 1.20609 D36 -0.94501 0.00011 0.00000 0.00012 0.00012 -0.94489 D37 1.16856 0.00010 0.00000 0.00011 0.00011 1.16867 D38 -2.99296 0.00010 0.00000 0.00011 0.00011 -2.99285 D39 -1.00590 0.00000 0.00000 0.00000 0.00000 -1.00589 D40 1.13316 0.00001 0.00000 0.00001 0.00001 1.13317 D41 -3.09112 0.00001 0.00000 0.00001 0.00001 -3.09112 D42 -3.11229 0.00001 0.00000 0.00001 0.00001 -3.11228 D43 -0.97324 0.00001 0.00000 0.00001 0.00001 -0.97322 D44 1.08567 0.00001 0.00000 0.00001 0.00001 1.08568 D45 1.05418 0.00000 0.00000 0.00000 0.00000 1.05419 D46 -3.08995 0.00001 0.00000 0.00001 0.00001 -3.08994 D47 -1.03104 0.00000 0.00000 0.00000 0.00000 -1.03104 D48 -0.00254 0.00004 0.00000 0.00004 0.00004 -0.00250 D49 -3.11204 0.00004 0.00000 0.00004 0.00004 -3.11200 D50 2.07623 0.00005 0.00000 0.00005 0.00005 2.07628 D51 -1.03327 0.00005 0.00000 0.00005 0.00005 -1.03322 D52 -2.10004 0.00004 0.00000 0.00005 0.00005 -2.09999 D53 1.07365 0.00004 0.00000 0.00004 0.00004 1.07369 D54 1.01936 0.00000 0.00000 0.00000 0.00000 1.01936 D55 3.11576 -0.00000 0.00000 -0.00000 -0.00000 3.11576 D56 -1.07363 -0.00000 0.00000 -0.00000 -0.00000 -1.07363 D57 -1.12132 0.00001 0.00000 0.00001 0.00001 -1.12131 D58 0.97507 0.00001 0.00000 0.00001 0.00001 0.97508 D59 3.06887 0.00001 0.00000 0.00001 0.00001 3.06888 D60 3.09071 0.00000 0.00000 0.00000 0.00000 3.09071 D61 -1.09608 0.00000 0.00000 0.00000 0.00000 -1.09608 D62 0.99771 0.00000 0.00000 0.00000 0.00000 0.99772 D63 2.27280 0.00002 0.00000 0.00002 0.00002 2.27282 D64 -0.87284 0.00002 0.00000 0.00002 0.00002 -0.87282 D65 -1.86215 0.00002 0.00000 0.00002 0.00002 -1.86212 D66 1.27540 0.00002 0.00000 0.00002 0.00002 1.27542 D67 0.21853 0.00003 0.00000 0.00003 0.00003 0.21856 D68 -2.92711 0.00002 0.00000 0.00002 0.00002 -2.92709 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D71 3.11559 0.00000 0.00000 0.00000 0.00000 3.11559 D72 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D73 3.00837 -0.00000 0.00000 -0.00000 -0.00000 3.00837 D74 -0.13395 -0.00000 0.00000 -0.00000 -0.00000 -0.13395 D75 -0.14244 -0.00000 0.00000 -0.00000 -0.00000 -0.14244 D76 2.99842 -0.00000 0.00000 -0.00000 -0.00000 2.99842 D77 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D78 -0.01581 -0.00000 0.00000 -0.00000 -0.00000 -0.01581 D79 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D82 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11684 -0.00001 0.00000 -0.00001 -0.00001 -3.11684 D102 0.02222 -0.00001 0.00000 -0.00001 -0.00001 0.02221 D103 -0.00565 -0.00000 0.00000 -0.00000 -0.00000 -0.00565 D104 3.13341 -0.00000 0.00000 -0.00000 -0.00000 3.13341 D105 0.00015 0.00002 0.00000 0.00002 0.00002 0.00017 D106 3.11669 0.00001 0.00000 0.00001 0.00001 3.11670 D107 -3.11044 0.00001 0.00000 0.00002 0.00002 -3.11042 D108 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610 D109 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D110 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13758 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D116 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D117 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D118 3.13375 -0.00001 0.00000 -0.00001 -0.00001 3.13375 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D121 3.11487 -0.00001 0.00000 -0.00001 -0.00001 3.11486 D122 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D123 -0.02155 -0.00001 0.00000 -0.00001 -0.00001 -0.02156 D124 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031484 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.263368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898765 8.113857 6.741675 2 9 0 -1.873773 10.890168 2.945179 3 9 0 2.409402 9.398861 -0.037014 4 8 0 1.161601 8.354510 4.470262 5 7 0 1.094668 11.270081 4.970240 6 7 0 2.337795 11.026136 5.461474 7 7 0 2.338247 12.889009 4.153009 8 7 0 -0.469972 7.313103 6.523109 9 7 0 3.589564 3.985547 12.073114 10 6 0 3.034823 12.027787 4.941162 11 6 0 1.120424 12.372352 4.192876 12 6 0 -0.001806 10.353172 5.192477 13 6 0 0.023435 9.148054 4.217036 14 6 0 -1.280425 8.306830 4.406903 15 6 0 -1.282652 7.081557 3.493598 16 6 0 -1.425980 7.885590 5.839369 17 6 0 -2.154597 7.390738 8.103626 18 6 0 -0.859698 7.028115 7.814861 19 6 0 2.826834 4.507487 11.345358 20 6 0 0.083104 6.384263 8.730590 21 6 0 -0.220089 6.222506 10.092247 22 6 0 0.672553 5.607903 10.952097 23 6 0 1.903565 5.139021 10.464612 24 6 0 2.219664 5.297808 9.106647 25 6 0 1.317136 5.913240 8.255505 26 6 0 0.138450 9.638689 2.783284 27 6 0 1.234453 9.281612 1.995920 28 6 0 1.339636 9.761297 0.699280 29 6 0 0.389641 10.598088 0.133683 30 6 0 -0.704878 10.965779 0.909040 31 6 0 -0.807703 10.485499 2.204409 32 1 0 4.089922 12.141973 5.149455 33 1 0 0.236118 12.756479 3.702007 34 1 0 0.999669 7.907256 5.320784 35 1 0 -2.130643 8.946065 4.150466 36 1 0 -2.706371 7.260368 9.023377 37 1 0 -1.161230 6.590071 10.488721 38 1 0 0.428546 5.490388 12.002405 39 1 0 3.169770 4.935737 8.728450 40 1 0 1.559533 6.030359 7.204918 41 1 0 1.999420 8.632741 2.402963 42 1 0 0.507249 10.952977 -0.883510 43 1 0 -1.475817 11.623145 0.523755 44 1 0 -0.932020 10.915625 5.088918 45 1 0 0.068509 9.989065 6.220069 46 1 0 -0.411683 6.454311 3.697890 47 1 0 -2.183877 6.484772 3.650251 48 1 0 -1.251110 7.383018 2.443412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813719 0.000000 3 F 8.705084 5.427989 0.000000 4 O 4.658733 4.238979 4.791995 0.000000 5 N 5.389549 3.613427 5.504778 2.958888 0.000000 6 N 6.127140 4.907906 5.734677 3.082778 1.358744 7 N 7.545167 4.816153 5.453668 4.695405 2.198927 8 N 2.566712 5.250490 7.461662 2.821478 4.529590 9 N 9.357649 12.682313 13.317355 9.098692 10.475675 10 C 7.332677 5.419635 5.664330 4.150142 2.083066 11 C 6.386316 3.566348 5.328703 4.027617 1.349059 12 C 3.975791 2.973714 5.837140 2.422759 1.446502 13 C 3.997826 2.872626 4.883920 1.410410 2.493563 14 C 2.847353 3.026936 5.878414 2.443313 3.839177 15 C 3.771932 3.893034 5.609490 2.923808 5.037446 16 C 1.742227 4.195754 7.178581 2.964779 4.308577 17 C 1.712191 6.239748 9.546343 5.012719 5.951902 18 C 2.547225 6.297429 8.829462 4.126901 5.468610 19 C 8.184271 11.549777 12.395894 8.052300 9.453847 20 C 3.979801 7.589699 9.558783 4.816162 6.247777 21 C 4.688161 8.694960 10.936425 6.169378 7.310374 22 C 6.063148 9.924557 11.753662 7.056713 8.247488 23 C 6.765522 10.192441 11.343996 6.842668 8.272384 24 C 6.302503 9.273318 10.023032 5.653228 7.351431 25 C 4.990813 7.946778 9.061372 4.506889 6.287942 26 C 5.217149 2.375174 3.628887 2.354114 2.891119 27 C 6.400728 3.626240 2.350973 2.643331 3.580521 28 C 7.562317 4.079757 1.348290 4.028778 4.536247 29 C 7.787848 3.621170 2.355146 4.943227 4.933652 30 C 6.853190 2.349020 3.612338 4.794244 4.452450 31 C 5.530281 1.359781 4.068724 3.681490 3.447377 32 H 8.222081 6.480086 6.103136 4.835416 3.124717 33 H 6.373461 2.916770 5.475129 4.563340 2.134221 34 H 4.154443 4.774719 5.737441 0.974497 3.382381 35 H 2.827887 2.301790 6.192901 3.360220 4.059029 36 H 2.443691 7.128335 10.622380 6.073648 6.852271 37 H 4.402421 8.712266 11.464284 6.688096 7.579262 38 H 6.754915 10.793130 12.812009 8.091584 9.126879 39 H 7.132659 9.712816 9.865647 5.818325 7.652066 40 H 4.942872 7.317835 8.032101 3.610868 5.715293 41 H 6.563983 4.515707 2.590080 2.247906 3.790125 42 H 8.820712 4.509109 2.598080 5.986910 5.891689 43 H 7.280275 2.561039 4.511853 5.763234 5.148133 44 H 3.801261 2.341616 6.304035 3.365307 2.060871 45 H 3.548688 3.912717 6.706654 2.632194 2.063027 46 H 4.266649 4.730869 5.529774 2.585060 5.203808 47 H 3.566775 4.472226 6.571609 3.919255 5.948984 48 H 4.660896 3.597163 4.859576 3.297438 5.195845 6 7 8 9 10 6 N 0.000000 7 N 2.276484 0.000000 8 N 4.774645 6.677889 0.000000 9 N 9.739127 11.981882 7.639045 0.000000 10 C 1.326604 1.359451 6.083946 10.763369 0.000000 11 C 2.214415 1.323486 5.792698 11.770018 2.084125 12 C 2.449281 3.603722 3.351385 10.039311 3.476868 13 C 3.229873 4.399681 2.988055 10.054189 4.229146 14 C 4.647393 5.844280 2.474400 10.057886 5.722965 15 C 5.704374 6.875481 3.145155 10.340786 6.723186 16 C 4.916486 6.484398 1.307361 8.900876 6.153319 17 C 6.354422 8.125515 2.311282 7.768369 7.644180 18 C 5.634409 7.614860 1.379032 6.869198 6.958604 19 C 8.795001 11.055249 6.480316 1.176353 9.879874 20 C 6.108825 8.267505 2.457968 5.405698 7.410923 21 C 7.145746 9.287728 3.740400 4.841619 8.416022 22 C 7.891592 10.100328 4.881496 3.521033 9.106403 23 C 7.738092 10.004379 5.088787 2.600072 8.901873 24 C 6.790801 9.065259 4.239130 3.521162 7.956656 25 C 5.915240 8.156868 2.855620 4.842940 7.164008 26 C 3.732938 4.156902 4.445764 11.409170 4.330497 27 C 4.033706 4.345654 5.222598 11.625175 4.411038 28 C 5.027387 4.765296 6.571554 12.953207 5.099431 29 C 5.688927 5.019997 7.235664 14.018389 5.670351 30 C 5.475961 4.845901 6.701865 13.849275 5.601002 31 C 4.560145 4.412584 5.369296 12.608596 4.963212 32 H 2.100571 2.149263 6.782149 10.710495 1.081507 33 H 3.241428 2.154045 6.171509 12.579757 3.146306 34 H 3.396732 5.288984 1.989585 8.226865 4.611371 35 H 5.100233 5.959680 3.324731 10.958826 6.066651 36 H 7.232688 8.991677 3.354937 7.724257 8.506120 37 H 7.562742 9.595010 4.089828 5.644811 8.828989 38 H 8.779153 10.954431 5.843998 3.501654 9.969525 39 H 6.961197 9.213068 4.874742 3.502266 8.041078 40 H 5.348184 7.547292 2.495834 5.656997 6.578010 41 H 3.898374 4.614464 4.981460 10.846049 4.363582 42 H 6.604171 5.698008 8.310334 15.030631 6.439771 43 H 6.267466 5.414885 7.455229 14.743768 6.326381 44 H 3.292826 3.932533 3.904940 10.828190 4.122449 45 H 2.607804 4.223046 2.746374 9.093855 3.819818 46 H 5.618847 7.012460 2.953436 9.604642 6.669915 47 H 6.659582 7.855992 3.446290 10.513009 7.721806 48 H 5.938118 6.791329 4.154395 11.300713 6.795724 11 12 13 14 15 11 C 0.000000 12 C 2.517081 0.000000 13 C 3.405887 1.550623 0.000000 14 C 4.726347 2.537618 1.563253 0.000000 15 C 5.852887 3.902592 2.549439 1.528210 0.000000 16 C 5.415363 2.921592 2.515271 1.500196 2.483879 17 C 7.129952 4.678174 4.789318 3.907577 4.701940 18 C 6.752817 4.320750 4.268304 3.664192 4.342242 19 C 10.766892 8.946016 8.955830 8.913291 9.228427 20 C 7.584464 5.317677 5.292851 4.924402 5.456885 21 C 8.626713 6.412316 6.567819 6.147508 6.738634 22 C 9.573162 7.493034 7.636430 7.344242 7.850076 23 C 9.605679 7.655927 7.657640 7.541130 7.906988 24 C 8.683470 6.768483 6.599706 6.587293 6.852321 25 C 7.633072 5.552904 5.333565 5.223823 5.549741 26 C 3.228643 2.516817 1.519735 2.534402 3.010482 27 C 3.793717 3.590898 2.533329 3.617686 3.663209 28 C 4.367021 4.726373 3.805661 4.767249 4.676069 29 C 4.489890 5.079824 4.348618 5.128294 5.143110 30 C 4.011702 4.383768 3.844138 4.431288 4.701164 31 C 3.351401 3.097666 2.555429 3.133856 3.670751 32 H 3.128263 4.465860 5.135102 6.640808 7.564009 33 H 1.081898 2.837956 3.651194 4.753542 5.878336 34 H 4.606935 2.646114 1.926363 2.488708 3.037989 35 H 4.723419 2.756390 2.164552 1.094191 2.151036 36 H 8.006903 5.617464 5.840900 4.943707 5.712916 37 H 8.847508 6.599651 6.876100 6.320600 7.013419 38 H 10.432108 8.378961 8.611307 8.279165 8.823821 39 H 8.948435 7.204901 6.927907 7.060047 7.199464 40 H 7.034635 5.017411 4.583346 4.590922 4.791339 41 H 4.238055 3.840075 2.731469 3.857380 3.790469 42 H 5.306628 6.126705 5.432070 6.179510 6.111523 43 H 4.556779 5.057915 4.691924 5.110280 5.429853 44 H 2.671606 1.091960 2.190292 2.718886 4.167501 45 H 3.300924 1.092458 2.172895 2.817288 4.208668 46 H 6.133154 4.195582 2.777606 2.165465 1.092593 47 H 6.773216 4.701532 3.505216 2.169940 1.092199 48 H 5.794675 4.235556 2.808124 2.170158 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429531 0.000000 18 C 2.226770 1.375370 0.000000 19 C 7.733946 6.605803 5.692847 0.000000 20 C 3.590330 2.532465 1.463550 4.229346 0.000000 21 C 4.723028 3.010266 2.498918 3.714205 1.404351 22 C 5.977598 4.391476 3.769223 2.450816 2.425959 23 C 6.326324 5.207030 4.269131 1.423719 2.805627 24 C 5.537367 4.951825 3.761003 2.450529 2.426251 25 C 4.153620 3.776109 2.485100 3.715175 1.403711 26 C 3.854926 6.214289 5.755707 10.337590 6.779734 27 C 4.878410 7.236376 6.582081 10.617907 7.421322 28 C 6.130859 8.523706 7.933401 11.964668 8.802566 29 C 6.573354 8.959924 8.561896 12.989881 9.578993 30 C 5.857960 8.163618 7.951071 12.771032 9.098782 31 C 4.511623 6.796502 6.590401 11.511015 7.759170 32 H 7.001283 8.384234 7.599650 9.913123 7.875935 33 H 5.572831 7.340364 7.136564 11.540299 8.118818 34 H 2.480559 4.237971 3.232732 7.154890 3.845305 35 H 2.115078 4.248187 4.326850 9.800207 5.695704 36 H 3.488296 1.080459 2.219156 6.601993 2.938444 37 H 4.833729 2.704907 2.726230 4.579917 2.163735 38 H 6.867261 5.048211 4.643243 2.673872 3.409270 39 H 6.178133 5.896297 4.631339 2.673801 3.409654 40 H 3.770927 4.056239 2.687049 4.590037 2.152387 41 H 4.909225 7.162122 6.327561 9.882751 6.983322 42 H 7.638281 10.027142 9.640267 14.016777 10.652885 43 H 6.498274 8.707954 8.640262 13.647436 9.860439 44 H 3.160425 4.796664 4.748550 9.712686 5.901313 45 H 2.608264 3.904009 3.488862 7.995289 4.392895 46 H 2.768265 4.829613 4.180840 8.530058 5.057449 47 H 2.707201 4.544687 4.403708 9.393166 5.564094 48 H 3.437395 5.731874 5.397372 10.205046 6.504325 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789062 2.428044 1.403281 0.000000 25 C 2.415021 2.789323 2.413186 1.384831 0.000000 26 C 8.075878 9.124802 9.075541 7.947303 6.724097 27 C 8.776351 9.696648 9.451323 8.209981 7.108810 28 C 10.157934 11.082235 10.818741 9.559341 8.479657 29 C 10.894517 11.917217 11.782253 10.580928 9.421892 30 C 10.347219 11.465912 11.491912 10.386511 9.142605 31 C 8.985344 10.124433 10.206212 9.149754 7.876310 32 H 8.834449 9.383131 9.059382 8.124029 7.492197 33 H 9.150743 10.190997 10.321767 9.422121 8.290529 34 H 5.205099 6.091446 5.910932 4.757138 3.562228 35 H 6.809755 8.078578 8.404574 7.536491 6.159266 36 H 2.898489 4.227023 5.275299 5.303244 4.311959 37 H 1.085377 2.131227 3.391032 3.874341 3.404064 38 H 2.146026 1.084664 2.159618 3.410367 3.873972 39 H 3.873869 3.410646 2.158438 1.084818 2.147427 40 H 3.397153 3.873830 3.396829 2.142190 1.084531 41 H 8.358262 9.165037 8.786663 7.490639 6.489487 42 H 11.973872 12.987637 12.826989 11.606746 10.467878 43 H 11.058924 12.229020 12.340370 11.284171 10.009174 44 H 6.896775 8.069909 8.384973 7.591780 6.333232 45 H 5.409623 6.477000 6.701231 5.913349 4.723814 46 H 6.401426 7.383461 7.271787 6.125042 4.904429 47 H 6.739774 7.889552 8.059388 7.111421 5.813097 48 H 7.804773 8.902204 8.906579 7.796992 6.522006 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386520 0.000000 29 C 2.829122 2.432024 1.386582 0.000000 30 C 2.446458 2.789037 2.382187 1.390809 0.000000 31 C 1.395489 2.379750 2.720468 2.394622 1.385359 32 H 5.242073 5.126417 5.747673 6.421342 6.508045 33 H 3.251800 3.997762 4.382378 4.173148 3.448585 34 H 3.190371 3.605371 4.991127 5.875265 5.632364 35 H 2.738192 4.009804 4.961666 5.021510 4.076627 36 H 7.258662 8.306664 9.587253 9.987609 9.142128 37 H 8.387908 9.225582 10.589814 11.211433 10.541602 38 H 10.113593 10.730919 12.117400 12.921172 12.422854 39 H 8.164046 8.243727 9.544788 10.661208 10.607425 40 H 5.881358 6.148982 7.502771 8.499127 8.314084 41 H 2.149369 1.082540 2.147438 3.406407 3.871447 42 H 3.912639 3.407844 2.148998 1.083724 2.163943 43 H 3.413121 3.872416 3.379950 2.163985 1.083938 44 H 2.844718 4.114637 5.075610 5.138286 4.186345 45 H 3.455307 4.438846 5.669811 6.125205 5.455193 46 H 3.358484 3.687831 4.795304 5.524182 5.311967 47 H 4.011487 4.716366 5.644377 5.992380 5.457206 48 H 2.671038 3.159578 3.925580 4.285276 3.935587 31 32 33 34 35 31 C 0.000000 32 H 5.950120 0.000000 33 H 2.913711 4.162274 0.000000 34 H 4.430094 5.245174 5.168986 0.000000 35 H 2.811969 7.064506 4.507985 3.499661 0.000000 36 H 7.778480 9.221005 8.196491 5.278484 5.188285 37 H 9.161287 9.322338 9.275595 5.754306 6.831102 38 H 11.067077 10.228010 11.033119 7.128218 8.952324 39 H 9.443689 8.098502 9.748612 5.015122 8.070629 40 H 7.103321 6.926732 7.698214 2.717747 5.607889 41 H 3.369284 4.922207 4.669257 3.168519 4.495482 42 H 3.388639 7.116595 4.934885 6.929081 6.027195 43 H 2.136635 7.255600 3.783709 6.553423 4.555061 44 H 2.919051 5.169865 2.583953 3.582662 2.489288 45 H 4.140015 4.685402 3.745305 2.451470 3.194899 46 H 4.317152 7.397364 6.335376 2.595525 3.060799 47 H 4.471033 8.579749 6.722601 3.866407 2.512173 48 H 3.143107 7.648330 5.715767 3.690543 2.476031 36 37 38 39 40 36 H 0.000000 37 H 2.232485 0.000000 38 H 4.672809 2.455184 0.000000 39 H 6.326130 4.959126 4.305895 0.000000 40 H 4.797672 4.301069 4.958487 2.472288 0.000000 41 H 8.237582 8.918615 10.222099 7.419524 5.479476 42 H 11.050300 12.294162 13.996174 11.648432 9.526916 43 H 9.632843 11.168319 13.152822 11.559408 9.226621 44 H 5.655899 6.922487 8.892729 8.113565 5.878020 45 H 4.796278 5.593461 7.335062 6.437850 4.343321 46 H 5.854583 6.833421 8.402387 6.359198 4.045327 47 H 5.453901 6.915314 8.807498 7.539837 5.182206 48 H 6.740087 8.084791 9.888258 8.064432 5.692218 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954918 2.522313 0.000000 44 H 4.584676 6.143516 4.651561 0.000000 45 H 4.487575 7.182093 6.123982 1.771743 0.000000 46 H 3.497973 6.486267 6.158276 4.702024 4.368806 47 H 4.865128 6.911006 6.056336 4.823833 4.894617 48 H 3.482728 5.186988 4.659855 4.424910 4.774518 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401267 0.0702045 0.0646273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7246264953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000511 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3428 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2315 856. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979088 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007163 -0.000030052 0.000013658 2 9 0.000009684 0.000016490 0.000010090 3 9 -0.000003487 -0.000000369 -0.000000646 4 8 -0.000061084 -0.000063553 0.000085088 5 7 -0.000122553 0.000166147 0.000084853 6 7 0.000033508 -0.000064794 -0.000116221 7 7 0.000002505 -0.000009881 -0.000010633 8 7 0.000011827 0.000021705 0.000001781 9 7 -0.010056274 0.006883983 -0.009593412 10 6 0.000003205 -0.000011181 -0.000017530 11 6 -0.000011447 0.000023086 0.000016736 12 6 0.000009610 -0.000049400 -0.000055950 13 6 0.000028729 -0.000014011 0.000001393 14 6 -0.000041233 0.000022857 -0.000095179 15 6 -0.000015703 -0.000005023 0.000006099 16 6 0.000017255 0.000008884 0.000012866 17 6 -0.000016050 0.000005239 0.000000449 18 6 0.000025483 -0.000011895 0.000002497 19 6 0.009789362 -0.006696666 0.009330255 20 6 -0.000041712 0.000028147 -0.000037266 21 6 0.000031363 -0.000032837 0.000075300 22 6 -0.000193109 0.000078282 0.000065514 23 6 0.000336297 -0.000229972 0.000323058 24 6 0.000042843 0.000030286 -0.000218856 25 6 0.000074521 -0.000036452 0.000023383 26 6 0.000118948 0.000011377 0.000013685 27 6 -0.000027448 -0.000043468 -0.000016563 28 6 -0.000002855 -0.000001453 -0.000001259 29 6 -0.000003159 -0.000001075 -0.000000220 30 6 -0.000004469 -0.000002342 -0.000000223 31 6 0.000015774 0.000021421 0.000005899 32 1 -0.000000502 0.000001490 0.000000094 33 1 -0.000007502 0.000005238 0.000015574 34 1 0.000005776 0.000010006 0.000000721 35 1 0.000009232 0.000014586 -0.000000414 36 1 0.000000693 0.000003248 0.000003311 37 1 0.000009403 -0.000005043 0.000007054 38 1 0.000003772 0.000002025 -0.000007736 39 1 -0.000006075 0.000002448 -0.000000204 40 1 0.000006974 -0.000004356 0.000004231 41 1 0.000001325 0.000004423 0.000000568 42 1 -0.000003782 -0.000001214 -0.000000532 43 1 -0.000001402 0.000001341 0.000001411 44 1 -0.000070530 -0.000109152 0.000048796 45 1 0.000113040 0.000060744 0.000013839 46 1 -0.000004431 -0.000002972 0.000004590 47 1 -0.000003542 0.000002883 -0.000002549 48 1 0.000004383 0.000000824 0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010056274 RMS 0.001804379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510797 RMS 0.000962793 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 Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316687 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56961 0.00000 0.00000 0.00000 0.00000 2.56962 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R9 2.73349 -0.00000 0.00000 -0.00001 -0.00001 2.73348 R10 2.50692 0.00000 0.00000 0.00000 0.00000 2.50692 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50103 -0.00000 0.00000 -0.00000 -0.00000 2.50102 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93025 0.00000 0.00000 0.00001 0.00001 2.93026 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88790 R24 2.83496 -0.00000 0.00000 -0.00000 -0.00000 2.83496 R25 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63709 -0.00000 0.00000 -0.00001 -0.00001 2.63709 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85546 0.00000 0.00000 0.00000 0.00000 1.85546 A3 1.91511 0.00000 0.00000 0.00001 0.00001 1.91512 A4 2.12253 0.00001 0.00000 0.00003 0.00003 2.12256 A5 2.24072 -0.00002 0.00000 -0.00005 -0.00005 2.24067 A6 1.77558 -0.00000 0.00000 -0.00001 -0.00001 1.77557 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77902 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02249 0.00000 0.00000 0.00000 0.00000 2.02250 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13641 -0.00001 0.00000 -0.00002 -0.00002 2.13639 A14 2.21410 0.00001 0.00000 0.00002 0.00002 2.21412 A15 1.96455 0.00000 0.00000 0.00001 0.00001 1.96456 A16 1.88038 -0.00001 0.00000 -0.00004 -0.00004 1.88034 A17 1.88283 0.00001 0.00000 0.00004 0.00004 1.88287 A18 1.93320 0.00000 0.00000 0.00000 0.00000 1.93321 A19 1.90883 -0.00001 0.00000 -0.00002 -0.00002 1.90882 A20 1.89200 -0.00000 0.00000 -0.00001 -0.00001 1.89200 A21 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A22 1.92677 0.00000 0.00000 0.00001 0.00001 1.92678 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90524 -0.00001 0.00000 -0.00002 -0.00002 1.90522 A25 1.92175 0.00001 0.00000 0.00003 0.00003 1.92179 A26 1.92990 -0.00001 0.00000 -0.00002 -0.00002 1.92988 A27 1.93915 0.00000 0.00000 0.00001 0.00001 1.93916 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92625 A29 1.88100 -0.00000 0.00000 -0.00002 -0.00002 1.88099 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88854 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88842 0.00000 0.00000 0.00000 0.00000 1.88843 A39 1.98742 0.00000 0.00000 0.00002 0.00002 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-0.00003 -0.00003 3.11483 D122 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D123 -0.02156 -0.00001 0.00000 -0.00002 -0.00002 -0.02158 D124 -3.13842 0.00000 0.00000 0.00001 0.00001 -3.13841 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031912 0.000006 NO RMS Displacement 0.003167 0.000004 NO Predicted change in Energy=-8.311494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898165 8.113320 6.742299 2 9 0 -1.873266 10.890150 2.946105 3 9 0 2.409192 9.398465 -0.036919 4 8 0 1.162121 8.354178 4.470577 5 7 0 1.094870 11.269995 4.970461 6 7 0 2.338356 11.026218 5.460868 7 7 0 2.337590 12.889325 4.152730 8 7 0 -0.469320 7.312717 6.523588 9 7 0 3.572677 3.997367 12.056632 10 6 0 3.034842 12.028113 4.940297 11 6 0 1.119906 12.372401 4.193263 12 6 0 -0.001257 10.352768 5.193062 13 6 0 0.023914 9.147722 4.217523 14 6 0 -1.279927 8.306475 4.407471 15 6 0 -1.282231 7.081235 3.494122 16 6 0 -1.425376 7.885171 5.839928 17 6 0 -2.153941 7.390205 8.104174 18 6 0 -0.859021 7.027671 7.815327 19 6 0 2.827105 4.507528 11.345215 20 6 0 0.083782 6.383870 8.730978 21 6 0 -0.219494 6.222080 10.092716 22 6 0 0.673022 5.607579 10.952550 23 6 0 1.904278 5.138710 10.464914 24 6 0 2.220468 5.297563 9.106699 25 6 0 1.317907 5.912928 8.255752 26 6 0 0.138758 9.638422 2.783780 27 6 0 1.234589 9.281261 1.996215 28 6 0 1.339596 9.760987 0.699575 29 6 0 0.389592 10.597903 0.134177 30 6 0 -0.704746 10.965689 0.909743 31 6 0 -0.807395 10.485364 2.205107 32 1 0 4.090045 12.142492 5.147954 33 1 0 0.235202 12.756401 3.703011 34 1 0 1.000301 7.906885 5.321090 35 1 0 -2.130164 8.945727 4.151130 36 1 0 -2.705677 7.259771 9.023942 37 1 0 -1.160659 6.589590 10.489158 38 1 0 0.428998 5.490036 12.002837 39 1 0 3.170573 4.935573 8.728460 40 1 0 1.560244 6.030118 7.205164 41 1 0 1.999558 8.632292 2.403098 42 1 0 0.507061 10.952822 -0.883021 43 1 0 -1.475674 11.623167 0.524626 44 1 0 -0.931645 10.915002 5.089895 45 1 0 0.069518 9.988589 6.220597 46 1 0 -0.411253 6.453974 3.698327 47 1 0 -2.183449 6.484452 3.650818 48 1 0 -1.250763 7.382741 2.443948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813761 0.000000 3 F 8.705024 5.427983 0.000000 4 O 4.658826 4.238955 4.791998 0.000000 5 N 5.389651 3.612773 5.504900 2.959121 0.000000 6 N 6.127658 4.907168 5.734131 3.082856 1.358743 7 N 7.545146 4.814971 5.453842 4.695776 2.198924 8 N 2.566728 5.250474 7.461664 2.821541 4.529784 9 N 9.330327 12.655847 13.295846 9.074184 10.452008 10 C 7.333034 5.418605 5.663847 4.150364 2.083061 11 C 6.386099 3.565326 5.329258 4.028002 1.349060 12 C 3.975845 2.973552 5.837265 2.422766 1.446496 13 C 3.997878 2.872603 4.883923 1.410413 2.493573 14 C 2.847354 3.027048 5.878320 2.443329 3.839150 15 C 3.771882 3.893260 5.609315 2.923817 5.037450 16 C 1.742249 4.195798 7.178531 2.964833 4.308672 17 C 1.712154 6.239717 9.546345 5.012838 5.952118 18 C 2.547182 6.297362 8.829477 4.126983 5.468846 19 C 8.183355 11.548870 12.395519 8.051679 9.453523 20 C 3.979680 7.589555 9.558835 4.816217 6.248040 21 C 4.688002 8.694819 10.936586 6.169534 7.310711 22 C 6.062865 9.924328 11.753873 7.056840 8.247806 23 C 6.765325 10.192222 11.344115 6.842668 8.272655 24 C 6.302324 9.273004 10.022912 5.653018 7.351556 25 C 4.990745 7.946614 9.061361 4.506830 6.288167 26 C 5.217155 2.375166 3.628884 2.354111 2.890978 27 C 6.400708 3.626234 2.350971 2.643332 3.580604 28 C 7.562271 4.079753 1.348289 4.028779 4.536239 29 C 7.787797 3.621170 2.355146 4.943225 4.933434 30 C 6.853160 2.349023 3.612337 4.794239 4.452039 31 C 5.530283 1.359783 4.068717 3.681481 3.446947 32 H 8.222606 6.479010 6.102283 4.835587 3.124712 33 H 6.372869 2.915721 5.476225 4.563760 2.134212 34 H 4.154575 4.774705 5.737426 0.974489 3.382661 35 H 2.827876 2.301926 6.192777 3.360226 4.058864 36 H 2.443664 7.128300 10.622387 6.073773 6.852501 37 H 4.402230 8.712076 11.464376 6.688228 7.579552 38 H 6.754621 10.792870 12.812210 8.091707 9.127192 39 H 7.132496 9.712514 9.865545 5.818101 7.652189 40 H 4.942812 7.317683 8.032076 3.610779 5.715487 41 H 6.563969 4.515699 2.590078 2.247915 3.790421 42 H 8.820649 4.509112 2.598080 5.986908 5.891466 43 H 7.280245 2.561046 4.511853 5.763227 5.147609 44 H 3.800929 2.341603 6.304388 3.365299 2.060837 45 H 3.549078 3.912738 6.706626 2.632043 2.063053 46 H 4.266606 4.731065 5.529648 2.585083 5.203921 47 H 3.566691 4.472472 6.571395 3.919276 5.948972 48 H 4.660847 3.597442 4.859334 3.297412 5.195769 6 7 8 9 10 6 N 0.000000 7 N 2.276487 0.000000 8 N 4.775197 6.678194 0.000000 9 N 9.717634 11.960938 7.612087 0.000000 10 C 1.326605 1.359452 6.084482 10.743574 0.000000 11 C 2.214419 1.323483 5.792794 11.746909 2.084124 12 C 2.449294 3.603695 3.351312 10.013627 3.476861 13 C 3.229752 4.399647 2.988053 10.028535 4.229036 14 C 4.647431 5.844129 2.474387 10.031243 5.722912 15 C 5.704352 6.875375 3.145166 10.314890 6.723105 16 C 4.916863 6.484452 1.307340 8.873723 6.153605 17 C 6.355186 8.125767 2.311322 7.741281 7.644853 18 C 5.635164 7.615244 1.379025 6.841883 6.959339 19 C 8.795325 11.055587 6.479475 1.149894 9.880553 20 C 6.109674 8.268069 2.457896 5.378453 7.411849 21 C 7.146772 9.288395 3.740398 4.815276 8.417134 22 C 7.892627 10.101097 4.881408 3.495681 9.107614 23 C 7.738970 10.005172 5.088647 2.572895 8.903002 24 C 6.791426 9.065891 4.238899 3.495867 7.957538 25 C 5.915947 8.157491 2.855518 4.816643 7.164886 26 C 3.732426 4.156592 4.445764 11.384159 4.329952 27 C 4.033237 4.345722 5.222602 11.601646 4.410638 28 C 5.026752 4.765162 6.571554 12.930147 5.098768 29 C 5.688125 5.019370 7.235658 13.994429 5.669359 30 C 5.475114 4.844909 6.701856 13.824145 5.599877 31 C 4.559413 4.411711 5.369289 12.582992 4.962270 32 H 2.100571 2.149263 6.782839 10.693015 1.081507 33 H 3.241427 2.154055 6.171361 12.555573 3.146310 34 H 3.397082 5.289435 1.989678 8.201766 4.611820 35 H 5.100150 5.959262 3.324708 10.931863 6.066397 36 H 7.233526 8.991949 3.354977 7.697936 8.506868 37 H 7.563760 9.595558 4.089818 5.619704 8.830041 38 H 8.780223 10.955199 5.843913 3.480470 9.970775 39 H 6.961731 9.213758 4.874535 3.481185 8.041935 40 H 5.348743 7.547871 2.495743 5.631936 6.578755 41 H 3.898156 4.614955 4.981473 10.823491 4.363576 42 H 6.603329 5.697339 8.310327 15.007031 6.438708 43 H 6.266550 5.413619 7.455218 14.718214 6.325099 44 H 3.292856 3.932446 3.904572 10.801760 4.122428 45 H 2.607966 4.223091 2.746350 9.067865 3.819944 46 H 5.618925 7.012586 2.953457 9.579555 6.670014 47 H 6.659628 7.855833 3.446312 10.486958 7.721755 48 H 5.937887 6.791074 4.154397 11.275195 6.795414 11 12 13 14 15 11 C 0.000000 12 C 2.517046 0.000000 13 C 3.405927 1.550628 0.000000 14 C 4.726187 2.537611 1.563259 0.000000 15 C 5.852819 3.902591 2.549449 1.528209 0.000000 16 C 5.415275 2.921573 2.515289 1.500196 2.483870 17 C 7.129908 4.678184 4.789361 3.907566 4.701906 18 C 6.752899 4.320684 4.268300 3.664149 4.342210 19 C 10.766670 8.945136 8.955070 8.912463 9.227691 20 C 7.584650 5.317541 5.292801 4.924310 5.456828 21 C 8.626934 6.412240 6.567840 6.147457 6.738620 22 C 9.573426 7.492875 7.636396 7.344120 7.850020 23 C 9.605995 7.655710 7.657535 7.540989 7.906907 24 C 8.683687 6.768140 6.599441 6.587037 6.852110 25 C 7.633336 5.552697 5.333442 5.223703 5.549665 26 C 3.228612 2.516850 1.519734 2.534388 3.010481 27 C 3.794116 3.590999 2.533333 3.617617 3.663089 28 C 4.367333 4.726469 3.805663 4.767179 4.675953 29 C 4.489808 5.079879 4.348616 5.128253 5.143071 30 C 4.011196 4.383764 3.844133 4.431292 4.701221 31 C 3.350845 3.097631 2.555421 3.133887 3.670847 32 H 3.128262 4.465859 5.134956 6.640779 7.563917 33 H 1.081899 2.837889 3.651291 4.753285 5.878243 34 H 4.607292 2.646102 1.926362 2.488737 3.038003 35 H 4.723011 2.756381 2.164547 1.094193 2.151041 36 H 8.006843 5.617488 5.840950 4.943699 5.712879 37 H 8.847608 6.599572 6.876093 6.320509 7.013346 38 H 10.432342 8.378802 8.611265 8.279030 8.823744 39 H 8.948724 7.204550 6.927641 7.059807 7.199280 40 H 7.034913 5.017185 4.583205 4.590802 4.791278 41 H 4.238737 3.840208 2.731479 3.857290 3.790284 42 H 5.306547 6.126764 5.432068 6.179465 6.111476 43 H 4.556016 5.057876 4.691916 5.110308 5.429960 44 H 2.671484 1.091958 2.190298 2.718716 4.167394 45 H 3.300903 1.092458 2.172888 2.817434 4.208752 46 H 6.133285 4.195584 2.777627 2.165465 1.092593 47 H 6.773061 4.701527 3.505227 2.169941 1.092199 48 H 5.794556 4.235558 2.808118 2.170151 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429528 0.000000 18 C 2.226716 1.375384 0.000000 19 C 7.733062 6.604922 5.691990 0.000000 20 C 3.590213 2.532390 1.463480 4.228559 0.000000 21 C 4.722947 3.010132 2.498894 3.713517 1.404451 22 C 5.977424 4.391209 3.769082 2.450383 2.425946 23 C 6.326147 5.206867 4.268993 1.423001 2.805559 24 C 5.537119 4.951733 3.760873 2.450126 2.426243 25 C 4.153498 3.776116 2.485084 3.714514 1.403813 26 C 3.854925 6.214301 5.755697 10.336897 6.779697 27 C 4.878383 7.236394 6.582093 10.617365 7.421339 28 C 6.130823 8.523702 7.933402 11.964161 8.802580 29 C 6.573327 8.959897 8.561873 12.989285 9.578966 30 C 5.857954 8.163583 7.951030 12.770313 9.098712 31 C 4.511633 6.796484 6.590363 11.510243 7.759088 32 H 7.001677 8.385156 7.600627 9.914320 7.877178 33 H 5.572505 7.339911 7.136303 11.539721 8.118653 34 H 2.480640 4.238131 3.232849 7.154224 3.845376 35 H 2.115076 4.248150 4.326787 9.799336 5.695584 36 H 3.488300 1.080462 2.219180 6.601123 2.938387 37 H 4.833626 2.704762 2.726219 4.579311 2.163828 38 H 6.867082 5.047949 4.643119 2.673707 3.409278 39 H 6.177903 5.896219 4.631232 2.673687 3.409670 40 H 3.770811 4.056258 2.687053 4.589470 2.152483 41 H 4.909192 7.162165 6.327599 9.882306 6.983385 42 H 7.638249 10.027106 9.640242 14.016211 10.652862 43 H 6.498276 8.707903 8.640207 13.646661 9.860342 44 H 3.160095 4.796257 4.748116 9.711486 5.900825 45 H 2.608445 3.904258 3.488895 7.994250 4.392746 46 H 2.768253 4.829594 4.180827 8.529391 5.057425 47 H 2.707193 4.544628 4.403673 9.392424 5.564035 48 H 3.437384 5.731836 5.397337 10.204333 6.504267 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789333 2.428552 1.403552 0.000000 25 C 2.415288 2.789594 2.413222 1.384703 0.000000 26 C 8.075907 9.124797 9.075477 7.947066 6.723999 27 C 8.776462 9.696764 9.451353 8.209799 7.108756 28 C 10.158037 11.082355 10.818787 9.559174 8.479612 29 C 10.894554 11.917251 11.782241 10.580731 9.421823 30 C 10.347187 11.465843 11.491822 10.386270 9.142503 31 C 8.985299 10.124336 10.206091 9.149492 7.876191 32 H 8.835954 9.384800 9.060939 8.125271 7.493372 33 H 9.150542 10.190837 10.321742 9.422069 8.290526 34 H 5.205274 6.091572 5.910912 4.756910 3.562159 35 H 6.809652 8.078391 8.404402 7.536230 6.159138 36 H 2.898307 4.226686 5.275129 5.303208 4.311999 37 H 1.085367 2.131071 3.391089 3.874603 3.404301 38 H 2.145925 1.084651 2.159881 3.410869 3.874229 39 H 3.874126 3.411148 2.158713 1.084805 2.147335 40 H 3.397392 3.874093 3.396901 2.142047 1.084525 41 H 8.358442 9.165245 8.786756 7.490493 6.489465 42 H 11.973914 12.987683 12.826993 11.606559 10.467816 43 H 11.058846 12.228891 12.340242 11.283913 10.009057 44 H 6.896296 8.069350 8.384440 7.591189 6.332763 45 H 5.409568 6.476792 6.700888 5.912858 4.723488 46 H 6.401465 7.383481 7.271747 6.124845 4.904370 47 H 6.739734 7.889463 8.059308 7.111247 5.813050 48 H 7.804761 8.902159 8.906506 7.796772 6.521923 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386520 0.000000 29 C 2.829120 2.432026 1.386583 0.000000 30 C 2.446457 2.789039 2.382187 1.390808 0.000000 31 C 1.395486 2.379747 2.720462 2.394618 1.385357 32 H 5.241408 5.125791 5.746704 6.420052 6.506714 33 H 3.252088 3.998565 4.383242 4.173670 3.448549 34 H 3.190363 3.605357 4.991114 5.875255 5.632358 35 H 2.738153 4.009714 4.961564 5.021431 4.076598 36 H 7.258678 8.306688 9.587252 9.987580 9.142088 37 H 8.387890 9.225637 10.589851 11.211400 10.541502 38 H 10.113573 10.731023 12.117505 12.921183 12.422757 39 H 8.163816 8.243553 9.544636 10.661029 10.607202 40 H 5.881251 6.148914 7.502717 8.499056 8.313986 41 H 2.149370 1.082540 2.147438 3.406408 3.871448 42 H 3.912637 3.407845 2.148999 1.083724 2.163943 43 H 3.413119 3.872417 3.379950 2.163985 1.083938 44 H 2.844923 4.114917 5.075943 5.138615 4.186612 45 H 3.455303 4.438818 5.669795 6.125212 5.455215 46 H 3.358514 3.687755 4.795239 5.524189 5.312053 47 H 4.011475 4.716231 5.644233 5.992311 5.457247 48 H 2.671021 3.159402 3.925411 4.285217 3.935663 31 32 33 34 35 31 C 0.000000 32 H 5.949062 0.000000 33 H 2.913474 4.162279 0.000000 34 H 4.430087 5.245652 5.169271 0.000000 35 H 2.811975 7.064274 4.507438 3.499688 0.000000 36 H 7.778460 9.222044 8.195976 5.278650 5.188253 37 H 9.161187 9.323791 9.275223 5.754471 6.830953 38 H 11.066955 10.229754 11.032893 7.128344 8.952118 39 H 9.443439 8.099699 9.748686 5.014872 8.070384 40 H 7.103204 6.927707 7.698292 2.717632 5.607764 41 H 3.369281 4.921979 4.670224 3.168503 4.495382 42 H 3.388635 7.115177 4.935432 6.929071 6.027111 43 H 2.136635 7.254108 3.783311 6.553417 4.555060 44 H 2.919252 5.169863 2.583743 3.582547 2.489131 45 H 4.140039 4.685563 3.745193 2.451318 3.195130 46 H 4.317260 7.397455 6.335496 2.595534 3.060803 47 H 4.471119 8.579718 6.722346 3.866444 2.512175 48 H 3.143229 7.647948 5.715728 3.690524 2.476033 36 37 38 39 40 36 H 0.000000 37 H 2.232281 0.000000 38 H 4.672469 2.455047 0.000000 39 H 6.326099 4.959375 4.306415 0.000000 40 H 4.797716 4.301271 4.958737 2.472169 0.000000 41 H 8.237635 8.918743 10.222301 7.419381 5.479430 42 H 11.050260 12.294126 13.996195 11.648268 9.526854 43 H 9.632783 11.168170 13.152658 11.559170 9.226515 44 H 5.655496 6.921970 8.892153 8.113009 5.877582 45 H 4.796551 5.593491 7.334883 6.437304 4.342940 46 H 5.854560 6.833402 8.402386 6.359030 4.045289 47 H 5.453834 6.915204 8.807382 7.539697 5.182184 48 H 6.740046 8.084714 9.888189 8.064238 5.692146 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522314 0.000000 44 H 4.584932 6.143862 4.651790 0.000000 45 H 4.487527 7.182101 6.124014 1.771738 0.000000 46 H 3.497814 6.486269 6.158402 4.701919 4.368808 47 H 4.864933 6.910924 6.056436 4.823664 4.894752 48 H 3.482476 5.186922 4.660000 4.424900 4.774585 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402935 0.0702518 0.0646790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6121235156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000554 0.000209 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2314 856. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904529 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008130 0.000002049 -0.000063847 2 9 0.000009269 0.000019143 0.000008852 3 9 -0.000000814 -0.000001052 -0.000002866 4 8 -0.000053720 -0.000057280 0.000074725 5 7 -0.000122034 0.000167923 0.000082835 6 7 0.000031275 -0.000063789 -0.000117344 7 7 0.000006678 -0.000008235 -0.000010573 8 7 0.000000094 0.000028337 0.000025927 9 7 0.030563927 -0.020911916 0.029139899 10 6 0.000003943 -0.000008962 -0.000019028 11 6 -0.000012133 0.000020905 0.000019672 12 6 0.000006729 -0.000053138 -0.000054689 13 6 0.000018955 -0.000020924 0.000000897 14 6 -0.000039517 0.000017629 -0.000091680 15 6 -0.000013379 0.000004091 0.000002091 16 6 -0.000051122 0.000043847 -0.000010966 17 6 0.000051473 -0.000023819 0.000001132 18 6 -0.000076074 0.000024617 -0.000009671 19 6 -0.029727966 0.020345182 -0.028350792 20 6 0.000133488 -0.000082297 0.000115460 21 6 -0.000088418 0.000096376 -0.000228684 22 6 0.000598363 -0.000235327 -0.000198722 23 6 -0.001012442 0.000697676 -0.000984647 24 6 -0.000122714 -0.000091471 0.000661512 25 6 -0.000219405 0.000118081 -0.000070724 26 6 0.000123490 0.000012738 0.000017655 27 6 -0.000028722 -0.000042490 -0.000018517 28 6 -0.000005824 -0.000000552 -0.000000149 29 6 -0.000001748 -0.000001586 -0.000001181 30 6 -0.000005709 -0.000001904 0.000000060 31 6 0.000016645 0.000020871 0.000005669 32 1 -0.000000202 0.000001737 -0.000000045 33 1 -0.000007391 0.000004732 0.000015340 34 1 -0.000006522 0.000001949 0.000015144 35 1 0.000009360 0.000014834 -0.000003062 36 1 0.000007613 0.000000349 -0.000000576 37 1 -0.000018972 0.000014622 -0.000017605 38 1 0.000001622 -0.000004757 0.000023930 39 1 0.000023471 -0.000009136 -0.000005455 40 1 -0.000018088 0.000011269 -0.000015006 41 1 0.000001256 0.000004148 0.000001718 42 1 -0.000003707 -0.000001208 -0.000000772 43 1 -0.000001497 0.000001543 0.000001123 44 1 -0.000071007 -0.000110344 0.000049534 45 1 0.000112661 0.000058421 0.000012679 46 1 -0.000003769 -0.000003673 0.000004742 47 1 -0.000004433 0.000003293 -0.000001059 48 1 0.000005150 -0.000002505 -0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.030563927 RMS 0.005480895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122067 RMS 0.002924060 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 -- RFO/linear search Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314995 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56962 0.00000 0.00000 0.00000 0.00000 2.56962 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R9 2.73348 0.00000 0.00000 0.00000 0.00000 2.73348 R10 2.50692 0.00000 0.00000 0.00000 0.00000 2.50692 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50102 0.00000 0.00000 0.00000 0.00000 2.50102 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93026 -0.00000 0.00000 -0.00000 -0.00000 2.93026 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R24 2.83496 0.00000 0.00000 0.00000 0.00000 2.83496 R25 2.06772 0.00000 0.00000 0.00000 0.00000 2.06773 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85546 -0.00001 0.00000 -0.00001 -0.00001 1.85545 A3 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A4 2.12256 0.00001 0.00000 0.00001 0.00001 2.12257 A5 2.24067 -0.00002 0.00000 -0.00002 -0.00002 2.24065 A6 1.77557 0.00000 0.00000 0.00000 0.00000 1.77557 A7 1.77902 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13639 -0.00001 0.00000 -0.00001 -0.00001 2.13638 A14 2.21412 0.00001 0.00000 0.00001 0.00001 2.21412 A15 1.96456 0.00001 0.00000 0.00001 0.00001 1.96457 A16 1.88034 -0.00001 0.00000 -0.00001 -0.00001 1.88033 A17 1.88287 0.00002 0.00000 0.00002 0.00002 1.88289 A18 1.93321 0.00000 0.00000 0.00000 0.00000 1.93321 A19 1.90882 -0.00001 0.00000 -0.00001 -0.00001 1.90881 A20 1.89200 -0.00000 0.00000 -0.00000 -0.00000 1.89199 A21 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A22 1.92678 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90522 -0.00001 0.00000 -0.00001 -0.00001 1.90521 A25 1.92179 0.00001 0.00000 0.00001 0.00001 1.92180 A26 1.92988 0.00000 0.00000 0.00000 0.00000 1.92989 A27 1.93916 0.00001 0.00000 0.00001 0.00001 1.93916 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88854 0.00001 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14091 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09080 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09172 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13642 A68 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A81 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A82 2.05376 -0.00000 0.00000 -0.00000 -0.00000 2.05376 A83 2.15068 0.00000 0.00000 0.00000 0.00000 2.15068 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D2 3.13780 -0.00001 0.00000 -0.00001 -0.00001 3.13780 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24420 -0.00001 0.00000 -0.00001 -0.00001 1.24419 D6 -0.85632 0.00000 0.00000 0.00000 0.00000 -0.85632 D7 -2.95580 -0.00000 0.00000 -0.00000 -0.00000 -2.95580 D8 0.00857 0.00001 0.00000 0.00001 0.00001 0.00857 D9 3.05296 -0.00004 0.00000 -0.00004 -0.00004 3.05291 D10 -0.01054 -0.00001 0.00000 -0.00001 -0.00001 -0.01054 D11 -3.13432 -0.00001 0.00000 -0.00001 -0.00001 -3.13433 D12 -3.04650 0.00004 0.00000 0.00004 0.00004 -3.04646 D13 0.11290 0.00004 0.00000 0.00004 0.00004 0.11294 D14 -1.40688 0.00009 0.00000 0.00010 0.00010 -1.40678 D15 2.73989 0.00010 0.00000 0.00011 0.00011 2.73999 D16 0.70069 0.00010 0.00000 0.00011 0.00011 0.70079 D17 1.61791 0.00004 0.00000 0.00004 0.00004 1.61795 D18 -0.51851 0.00005 0.00000 0.00005 0.00005 -0.51846 D19 -2.55771 0.00005 0.00000 0.00005 0.00005 -2.55766 D20 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D24 0.00725 0.00000 0.00000 0.00000 0.00000 0.00726 D25 3.13005 0.00000 0.00000 0.00000 0.00000 3.13006 D26 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D27 3.14072 0.00001 0.00000 0.00001 0.00001 3.14073 D28 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D29 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D30 1.14807 0.00013 0.00000 0.00014 0.00014 1.14821 D31 -3.02155 0.00012 0.00000 0.00013 0.00013 -3.02142 D32 -0.89991 0.00012 0.00000 0.00013 0.00013 -0.89978 D33 -3.02877 0.00012 0.00000 0.00012 0.00012 -3.02865 D34 -0.91521 0.00011 0.00000 0.00011 0.00011 -0.91509 D35 1.20644 0.00011 0.00000 0.00012 0.00012 1.20655 D36 -0.94455 0.00011 0.00000 0.00012 0.00012 -0.94443 D37 1.16902 0.00010 0.00000 0.00011 0.00011 1.16912 D38 -2.99253 0.00010 0.00000 0.00011 0.00011 -2.99242 D39 -1.00586 0.00000 0.00000 0.00000 0.00000 -1.00586 D40 1.13320 0.00001 0.00000 0.00001 0.00001 1.13321 D41 -3.09109 0.00001 0.00000 0.00001 0.00001 -3.09108 D42 -3.11225 0.00001 0.00000 0.00001 0.00001 -3.11224 D43 -0.97319 0.00001 0.00000 0.00001 0.00001 -0.97317 D44 1.08571 0.00001 0.00000 0.00001 0.00001 1.08572 D45 1.05421 0.00000 0.00000 0.00000 0.00000 1.05421 D46 -3.08992 0.00001 0.00000 0.00001 0.00001 -3.08991 D47 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D48 -0.00236 0.00004 0.00000 0.00004 0.00004 -0.00232 D49 -3.11188 0.00004 0.00000 0.00004 0.00004 -3.11183 D50 2.07644 0.00005 0.00000 0.00005 0.00005 2.07649 D51 -1.03307 0.00005 0.00000 0.00005 0.00005 -1.03302 D52 -2.09985 0.00005 0.00000 0.00005 0.00005 -2.09981 D53 1.07382 0.00004 0.00000 0.00004 0.00004 1.07386 D54 1.01938 0.00000 0.00000 0.00000 0.00000 1.01938 D55 3.11578 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D56 -1.07361 -0.00000 0.00000 -0.00000 -0.00000 -1.07361 D57 -1.12131 0.00001 0.00000 0.00001 0.00001 -1.12130 D58 0.97509 0.00001 0.00000 0.00001 0.00001 0.97510 D59 3.06888 0.00001 0.00000 0.00001 0.00001 3.06889 D60 3.09072 0.00000 0.00000 0.00000 0.00000 3.09073 D61 -1.09607 0.00000 0.00000 0.00000 0.00000 -1.09607 D62 0.99773 0.00000 0.00000 0.00000 0.00000 0.99773 D63 2.27289 0.00002 0.00000 0.00002 0.00002 2.27291 D64 -0.87277 0.00002 0.00000 0.00002 0.00002 -0.87276 D65 -1.86204 0.00002 0.00000 0.00002 0.00002 -1.86202 D66 1.27548 0.00002 0.00000 0.00002 0.00002 1.27550 D67 0.21864 0.00003 0.00000 0.00003 0.00003 0.21866 D68 -2.92702 0.00002 0.00000 0.00002 0.00002 -2.92700 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D71 3.11559 0.00000 0.00000 0.00000 0.00000 3.11559 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13395 -0.00000 0.00000 -0.00000 -0.00000 -0.13395 D75 -0.14244 -0.00000 0.00000 -0.00000 -0.00000 -0.14244 D76 2.99843 -0.00000 0.00000 -0.00000 -0.00000 2.99843 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D78 -0.01581 -0.00000 0.00000 -0.00000 -0.00000 -0.01581 D79 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D82 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11687 -0.00001 0.00000 -0.00001 -0.00001 -3.11688 D102 0.02219 -0.00001 0.00000 -0.00001 -0.00001 0.02219 D103 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D104 3.13340 -0.00000 0.00000 -0.00000 -0.00000 3.13339 D105 0.00023 0.00002 0.00000 0.00002 0.00002 0.00025 D106 3.11672 0.00001 0.00000 0.00001 0.00001 3.11673 D107 -3.11038 0.00001 0.00000 0.00002 0.00002 -3.11036 D108 0.00611 0.00000 0.00000 0.00000 0.00000 0.00612 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13757 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D115 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D116 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D117 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D118 3.13373 -0.00001 0.00000 -0.00001 -0.00001 3.13372 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 3.11483 -0.00001 0.00000 -0.00001 -0.00001 3.11482 D122 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D123 -0.02158 -0.00001 0.00000 -0.00001 -0.00001 -0.02159 D124 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031481 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.258074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898736 8.113825 6.741659 2 9 0 -1.873178 10.890688 2.945549 3 9 0 2.409347 9.398388 -0.037074 4 8 0 1.161744 8.354327 4.470318 5 7 0 1.094594 11.270250 4.970117 6 7 0 2.338107 11.026427 5.460430 7 7 0 2.337294 12.889593 4.152374 8 7 0 -0.469937 7.313066 6.523177 9 7 0 3.589336 3.985340 12.073275 10 6 0 3.034579 12.028334 4.939858 11 6 0 1.119602 12.372687 4.192961 12 6 0 -0.001535 10.353018 5.192694 13 6 0 0.023639 9.147979 4.217147 14 6 0 -1.280293 8.306853 4.406962 15 6 0 -1.282621 7.081608 3.493621 16 6 0 -1.425910 7.885584 5.839414 17 6 0 -2.154634 7.390654 8.103619 18 6 0 -0.859724 7.028035 7.814901 19 6 0 2.826641 4.507299 11.345498 20 6 0 0.083034 6.384152 8.730654 21 6 0 -0.220227 6.222348 10.092291 22 6 0 0.672374 5.607720 10.952165 23 6 0 1.903413 5.138858 10.464726 24 6 0 2.219579 5.297692 9.106782 25 6 0 1.317091 5.913149 8.255616 26 6 0 0.138681 9.638668 2.783416 27 6 0 1.234536 9.281357 1.995953 28 6 0 1.339730 9.761060 0.699320 29 6 0 0.389893 10.598102 0.133827 30 6 0 -0.704466 10.966044 0.909292 31 6 0 -0.807301 10.485738 2.204648 32 1 0 4.089797 12.142685 5.147455 33 1 0 0.234871 12.756716 3.702781 34 1 0 0.999779 7.907051 5.320822 35 1 0 -2.130447 8.946180 4.150529 36 1 0 -2.706450 7.260260 9.023342 37 1 0 -1.161389 6.589895 10.488731 38 1 0 0.428315 5.490169 12.002457 39 1 0 3.169704 4.935636 8.728619 40 1 0 1.559542 6.030304 7.205044 41 1 0 1.999380 8.632287 2.402911 42 1 0 0.507506 10.952999 -0.883362 43 1 0 -1.475265 11.623628 0.524100 44 1 0 -0.931914 10.915264 5.089516 45 1 0 0.069211 9.988821 6.220225 46 1 0 -0.411722 6.454266 3.697919 47 1 0 -2.183911 6.484911 3.650234 48 1 0 -1.251018 7.383097 2.443445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813854 0.000000 3 F 8.705002 5.427985 0.000000 4 O 4.658791 4.238963 4.791989 0.000000 5 N 5.389626 3.612563 5.504943 2.959209 0.000000 6 N 6.127750 4.906931 5.733946 3.082899 1.358742 7 N 7.545089 4.814574 5.453914 4.695918 2.198926 8 N 2.566713 5.250513 7.461617 2.821495 4.529796 9 N 9.357650 12.682204 13.317433 9.098693 10.476093 10 C 7.333082 5.418264 5.663690 4.150458 2.083062 11 C 6.385985 3.564981 5.329455 4.028141 1.349060 12 C 3.975809 2.973516 5.837306 2.422770 1.446497 13 C 3.997863 2.872614 4.883923 1.410412 2.493580 14 C 2.847355 3.027118 5.878294 2.443320 3.839134 15 C 3.771876 3.893358 5.609269 2.923811 5.037451 16 C 1.742227 4.195850 7.178502 2.964810 4.308664 17 C 1.712191 6.239803 9.546297 5.012774 5.952108 18 C 2.547226 6.297441 8.829434 4.126938 5.468870 19 C 8.184272 11.549679 12.395960 8.052304 9.454257 20 C 3.979801 7.589669 9.558786 4.816188 6.248107 21 C 4.688159 8.694916 10.936449 6.169421 7.310728 22 C 6.063147 9.924489 11.753706 7.056746 8.247873 23 C 6.765522 10.192360 11.344045 6.842677 8.272779 24 C 6.302504 9.273245 10.023064 5.653214 7.351806 25 C 4.990815 7.946730 9.061380 4.506879 6.288286 26 C 5.217158 2.375167 3.628887 2.354110 2.890932 27 C 6.400688 3.626234 2.350973 2.643326 3.580633 28 C 7.562264 4.079753 1.348290 4.028773 4.536238 29 C 7.787821 3.621171 2.355146 4.943221 4.933364 30 C 6.853210 2.349023 3.612338 4.794238 4.451905 31 C 5.530329 1.359784 4.068719 3.681483 3.446807 32 H 8.222700 6.478654 6.102001 4.835666 3.124713 33 H 6.372653 2.915361 5.476607 4.563906 2.134208 34 H 4.154510 4.774714 5.737422 0.974497 3.382764 35 H 2.827904 2.302016 6.192757 3.360220 4.058808 36 H 2.443690 7.128388 10.622339 6.073708 6.852488 37 H 4.402418 8.712236 11.464307 6.688158 7.579597 38 H 6.754912 10.793056 12.812063 8.091627 9.127271 39 H 7.132662 9.712735 9.865681 5.818288 7.652435 40 H 4.942877 7.317801 8.032088 3.610824 5.715603 41 H 6.563923 4.515699 2.590079 2.247903 3.790519 42 H 8.820677 4.509113 2.598080 5.986904 5.891395 43 H 7.280318 2.561045 4.511854 5.763227 5.147438 44 H 3.800793 2.341618 6.304511 3.365295 2.060827 45 H 3.549115 3.912766 6.706611 2.631990 2.063066 46 H 4.266583 4.731148 5.529598 2.585078 5.203958 47 H 3.566686 4.472584 6.571347 3.919268 5.948963 48 H 4.660856 3.597553 4.859284 3.297412 5.195760 6 7 8 9 10 6 N 0.000000 7 N 2.276488 0.000000 8 N 4.775310 6.678240 0.000000 9 N 9.740237 11.983072 7.639048 0.000000 10 C 1.326607 1.359451 6.084593 10.764903 0.000000 11 C 2.214418 1.323484 5.792780 11.770579 2.084123 12 C 2.449303 3.603692 3.351252 10.039128 3.476865 13 C 3.229718 4.399644 2.988025 10.054143 4.229009 14 C 4.647439 5.844078 2.474400 10.057889 5.722894 15 C 5.704349 6.875349 3.145192 10.340856 6.723088 16 C 4.916945 6.484437 1.307361 8.900878 6.153661 17 C 6.355314 8.125766 2.311282 7.768368 7.644958 18 C 5.635316 7.615306 1.379032 6.869198 6.959486 19 C 8.796119 11.056371 6.480319 1.176353 9.881367 20 C 6.109863 8.268198 2.457969 5.405699 7.412053 21 C 7.146914 9.288470 3.740401 4.841619 8.417291 22 C 7.892794 10.101227 4.881497 3.521033 9.107805 23 C 7.739212 10.005395 5.088789 2.600072 8.903289 24 C 6.791785 9.066255 4.239133 3.521162 7.957953 25 C 5.916176 8.157706 2.855623 4.842941 7.165158 26 C 3.732258 4.156496 4.445745 11.409147 4.329777 27 C 4.033081 4.345756 5.222562 11.625202 4.410512 28 C 5.026538 4.765127 6.571520 12.953245 5.098550 29 C 5.687855 5.019165 7.235644 14.018398 5.669026 30 C 5.474829 4.844577 6.701862 13.849242 5.599499 31 C 4.559172 4.411420 5.369297 12.608545 4.961957 32 H 2.100573 2.149262 6.782994 10.712597 1.081508 33 H 3.241424 2.154060 6.171280 12.579930 3.146310 34 H 3.397222 5.289607 1.989608 8.226862 4.611996 35 H 5.100122 5.959129 3.324728 10.958822 6.066317 36 H 7.233664 8.991944 3.354937 7.724255 8.506983 37 H 7.563934 9.595645 4.089829 5.644810 8.830218 38 H 8.780408 10.955340 5.843999 3.501654 9.970983 39 H 6.962065 9.214139 4.874745 3.502268 8.042346 40 H 5.348933 7.548082 2.495838 5.656997 6.578994 41 H 3.898085 4.615134 4.981411 10.846107 4.363585 42 H 6.603044 5.697118 8.310314 15.030649 6.438349 43 H 6.266244 5.413192 7.455236 14.743714 6.324666 44 H 3.292867 3.932421 3.904438 10.827671 4.122425 45 H 2.608026 4.223113 2.746293 9.093474 3.819994 46 H 5.618955 7.012635 2.953474 9.604720 6.670055 47 H 6.659641 7.855787 3.446354 10.513129 7.721742 48 H 5.937833 6.791017 4.154420 11.300770 6.795340 11 12 13 14 15 11 C 0.000000 12 C 2.517037 0.000000 13 C 3.405945 1.550628 0.000000 14 C 4.726129 2.537595 1.563253 0.000000 15 C 5.852800 3.902583 2.549449 1.528209 0.000000 16 C 5.415214 2.921528 2.515271 1.500197 2.483879 17 C 7.129833 4.678132 4.789335 3.907578 4.701914 18 C 6.752887 4.320645 4.268293 3.664192 4.342254 19 C 10.767408 8.945837 8.955787 8.913293 9.228492 20 C 7.584700 5.317538 5.292826 4.924403 5.456919 21 C 8.626929 6.412201 6.567808 6.147509 6.738653 22 C 9.573485 7.492898 7.636410 7.344243 7.850109 23 C 9.606126 7.655757 7.657600 7.541132 7.907046 24 C 8.683959 6.768291 6.599651 6.587295 6.852396 25 C 7.633465 5.552720 5.333514 5.223826 5.549809 26 C 3.228604 2.516859 1.519736 2.534388 3.010490 27 C 3.794256 3.591028 2.533331 3.617595 3.663057 28 C 4.367446 4.726502 3.805663 4.767164 4.675929 29 C 4.489788 5.079903 4.348620 5.128257 5.143078 30 C 4.011030 4.383771 3.844139 4.431317 4.701262 31 C 3.350660 3.097627 2.555428 3.133919 3.670897 32 H 3.128261 4.465865 5.134918 6.640768 7.563898 33 H 1.081899 2.837867 3.651325 4.753195 5.878212 34 H 4.607421 2.646092 1.926357 2.488717 3.037988 35 H 4.722878 2.756369 2.164543 1.094194 2.151038 36 H 8.006757 5.617435 5.840922 4.943707 5.712881 37 H 8.847617 6.599573 6.876107 6.320601 7.013418 38 H 10.432409 8.378839 8.611294 8.279166 8.823846 39 H 8.949013 7.204690 6.927838 7.060049 7.199555 40 H 7.035056 5.017208 4.583277 4.590926 4.791429 41 H 4.238972 3.840243 2.731473 3.857251 3.790222 42 H 5.306528 6.126790 5.432073 6.179469 6.111481 43 H 4.555763 5.057875 4.691924 5.110345 5.430020 44 H 2.671444 1.091958 2.190298 2.718649 4.167348 45 H 3.300899 1.092458 2.172881 2.817463 4.208765 46 H 6.133329 4.195578 2.777630 2.165465 1.092593 47 H 6.773009 4.701511 3.505224 2.169939 1.092199 48 H 5.794537 4.235565 2.808127 2.170157 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226770 1.375370 0.000000 19 C 7.733948 6.605802 5.692847 0.000000 20 C 3.590331 2.532465 1.463551 4.229346 0.000000 21 C 4.723027 3.010264 2.498918 3.714205 1.404351 22 C 5.977598 4.391474 3.769223 2.450816 2.425960 23 C 6.326326 5.207030 4.269132 1.423719 2.805627 24 C 5.537370 4.951825 3.761004 2.450529 2.426251 25 C 4.153623 3.776109 2.485100 3.715175 1.403710 26 C 3.854916 6.214292 5.755698 10.337569 6.779721 27 C 4.878356 7.236354 6.582063 10.617929 7.421318 28 C 6.130804 8.523676 7.933380 11.964699 8.802563 29 C 6.573327 8.959906 8.561881 12.989887 9.578985 30 C 5.857971 8.163623 7.951066 12.771002 9.098769 31 C 4.511652 6.796522 6.590402 11.510969 7.759153 32 H 7.001768 8.385322 7.600834 9.915161 7.877447 33 H 5.572371 7.339736 7.136207 11.540418 8.118628 34 H 2.480599 4.238036 3.232778 7.154890 3.845335 35 H 2.115082 4.248196 4.326851 9.800202 5.695703 36 H 3.488295 1.080459 2.219156 6.601992 2.938443 37 H 4.833728 2.704905 2.726231 4.579917 2.163736 38 H 6.867260 5.048209 4.643243 2.673872 3.409270 39 H 6.178136 5.896297 4.631340 2.673802 3.409654 40 H 3.770933 4.056242 2.687051 4.590037 2.152387 41 H 4.909148 7.162092 6.327538 9.882801 6.983325 42 H 7.638249 10.027119 9.640251 14.016791 10.652879 43 H 6.498306 8.707969 8.640263 13.647388 9.860422 44 H 3.159959 4.796117 4.747998 9.712160 5.900761 45 H 2.608450 3.904246 3.488863 7.994931 4.392731 46 H 2.768258 4.829571 4.180844 8.530131 5.057481 47 H 2.707205 4.544653 4.403738 9.393278 5.564159 48 H 3.437395 5.731853 5.397381 10.205100 6.504351 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789062 2.428043 1.403281 0.000000 25 C 2.415021 2.789323 2.413186 1.384831 0.000000 26 C 8.075873 9.124792 9.075522 7.947275 6.724070 27 C 8.776364 9.696668 9.451339 8.209982 7.108799 28 C 10.157946 11.082257 10.818763 9.559352 8.479654 29 C 10.894515 11.917220 11.782255 10.580927 9.421885 30 C 10.347203 11.465890 11.491886 10.386487 9.142588 31 C 8.985325 10.124404 10.206173 9.149715 7.876282 32 H 8.836181 9.385052 9.061304 8.125757 7.493709 33 H 9.150459 10.190835 10.321806 9.422278 8.290591 34 H 5.205147 6.091481 5.910938 4.757117 3.562211 35 H 6.809753 8.078575 8.404571 7.536487 6.159264 36 H 2.898486 4.227020 5.275298 5.303244 4.311959 37 H 1.085376 2.131227 3.391032 3.874340 3.404064 38 H 2.146026 1.084664 2.159618 3.410367 3.873971 39 H 3.873869 3.410646 2.158438 1.084818 2.147426 40 H 3.397153 3.873829 3.396828 2.142190 1.084531 41 H 8.358291 9.165080 8.786701 7.490655 6.489482 42 H 11.973872 12.987643 12.826998 11.606751 10.467875 43 H 11.058898 12.228984 12.340330 11.284139 10.009154 44 H 6.896211 8.069351 8.384439 7.591275 6.332722 45 H 5.409528 6.476813 6.700912 5.912951 4.723465 46 H 6.401441 7.383494 7.271851 6.125129 4.904508 47 H 6.739815 7.889615 8.059490 7.111550 5.813215 48 H 7.804788 8.902230 8.906626 7.797052 6.522059 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386520 0.000000 29 C 2.829123 2.432025 1.386582 0.000000 30 C 2.446459 2.789038 2.382186 1.390809 0.000000 31 C 1.395486 2.379745 2.720462 2.394619 1.385358 32 H 5.241193 5.125591 5.746383 6.419618 6.506265 33 H 3.252185 3.998839 4.383543 4.173857 3.448543 34 H 3.190363 3.605355 4.991112 5.875256 5.632361 35 H 2.738153 4.009695 4.961553 5.021439 4.076627 36 H 7.258669 8.306648 9.587226 9.987592 9.142132 37 H 8.387913 9.225601 10.589828 11.211433 10.541590 38 H 10.113588 10.730947 12.117430 12.921177 12.422830 39 H 8.164010 8.243723 9.544798 10.661206 10.607398 40 H 5.881321 6.148952 7.502754 8.499116 8.314070 41 H 2.149369 1.082540 2.147438 3.406408 3.871447 42 H 3.912640 3.407845 2.148999 1.083724 2.163944 43 H 3.413121 3.872416 3.379950 2.163986 1.083938 44 H 2.844990 4.115008 5.076059 5.138737 4.186715 45 H 3.455299 4.438802 5.669787 6.125218 5.455231 46 H 3.358523 3.687723 4.795214 5.524194 5.312088 47 H 4.011482 4.716200 5.644209 5.992322 5.457295 48 H 2.671038 3.159371 3.925387 4.285228 3.935715 31 32 33 34 35 31 C 0.000000 32 H 5.948710 0.000000 33 H 2.913393 4.162280 0.000000 34 H 4.430091 5.245842 5.169370 0.000000 35 H 2.812011 7.064202 4.507260 3.499671 0.000000 36 H 7.778500 9.222231 8.195776 5.278553 5.188295 37 H 9.161277 9.324037 9.275146 5.754375 6.831102 38 H 11.067046 10.230028 11.032893 7.128263 8.952321 39 H 9.443644 8.100177 9.748927 5.015074 8.070625 40 H 7.103295 6.927992 7.698390 2.717684 5.607889 41 H 3.369280 4.921917 4.670553 3.168497 4.495350 42 H 3.388636 7.114697 4.935629 6.929071 6.027120 43 H 2.136636 7.253603 3.783182 6.553422 4.555105 44 H 2.919329 5.169865 2.583673 3.582497 2.489070 45 H 4.140055 4.685624 3.745157 2.451254 3.195190 46 H 4.317304 7.397496 6.335533 2.595522 3.060802 47 H 4.471173 8.579714 6.722261 3.866424 2.512170 48 H 3.143293 7.647853 5.715730 3.690517 2.476037 36 37 38 39 40 36 H 0.000000 37 H 2.232480 0.000000 38 H 4.672805 2.455183 0.000000 39 H 6.326130 4.959126 4.305895 0.000000 40 H 4.797675 4.301070 4.958486 2.472286 0.000000 41 H 8.237560 8.918650 10.222154 7.419533 5.479440 42 H 11.050276 12.294160 13.996182 11.648439 9.526910 43 H 9.632855 11.168297 13.152780 11.559374 9.226611 44 H 5.655353 6.921922 8.892167 8.113094 5.877555 45 H 4.796541 5.593498 7.334919 6.437374 4.342904 46 H 5.854530 6.833412 8.402410 6.359308 4.045436 47 H 5.453852 6.915318 8.807546 7.539990 5.182354 48 H 6.740060 8.084789 9.888278 8.064507 5.692286 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954918 2.522315 0.000000 44 H 4.585010 6.143991 4.651885 0.000000 45 H 4.487496 7.182108 6.124038 1.771737 0.000000 46 H 3.497747 6.486271 6.158454 4.701877 4.368799 47 H 4.864870 6.910935 6.056509 4.823593 4.894773 48 H 3.482414 5.186931 4.660073 4.424897 4.774606 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772245 1.770131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401403 0.0702008 0.0646267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7338763516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000510 -0.000262 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2974 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2437 1400. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979161 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007040 -0.000029763 0.000013761 2 9 0.000010005 0.000016980 0.000010334 3 9 -0.000003468 -0.000000327 -0.000000631 4 8 -0.000061327 -0.000063602 0.000086109 5 7 -0.000122823 0.000165800 0.000082665 6 7 0.000033501 -0.000064864 -0.000116508 7 7 0.000002503 -0.000009854 -0.000010475 8 7 0.000011771 0.000021451 0.000001674 9 7 -0.010055809 0.006884251 -0.009593715 10 6 0.000003165 -0.000011102 -0.000017500 11 6 -0.000011847 0.000024129 0.000017885 12 6 0.000008993 -0.000049182 -0.000055085 13 6 0.000028604 -0.000013874 0.000001202 14 6 -0.000041521 0.000022929 -0.000096013 15 6 -0.000015382 -0.000005119 0.000006243 16 6 0.000017049 0.000009011 0.000012907 17 6 -0.000016052 0.000005207 0.000000448 18 6 0.000025487 -0.000011866 0.000002507 19 6 0.009788924 -0.006696951 0.009330534 20 6 -0.000041703 0.000028134 -0.000037272 21 6 0.000031389 -0.000032792 0.000075314 22 6 -0.000193107 0.000078264 0.000065503 23 6 0.000336297 -0.000229963 0.000323067 24 6 0.000042858 0.000030290 -0.000218859 25 6 0.000074493 -0.000036541 0.000023362 26 6 0.000120200 0.000011799 0.000013953 27 6 -0.000027934 -0.000044230 -0.000016841 28 6 -0.000002911 -0.000001521 -0.000001289 29 6 -0.000003191 -0.000001129 -0.000000242 30 6 -0.000004539 -0.000002395 -0.000000240 31 6 0.000016070 0.000021764 0.000005961 32 1 -0.000000501 0.000001479 0.000000075 33 1 -0.000007502 0.000004803 0.000015195 34 1 0.000005692 0.000009870 0.000000629 35 1 0.000009209 0.000014414 -0.000000883 36 1 0.000000685 0.000003209 0.000003302 37 1 0.000009430 -0.000005005 0.000007062 38 1 0.000003784 0.000002023 -0.000007738 39 1 -0.000006065 0.000002453 -0.000000207 40 1 0.000006980 -0.000004339 0.000004229 41 1 0.000001306 0.000004391 0.000000532 42 1 -0.000003811 -0.000001239 -0.000000542 43 1 -0.000001402 0.000001353 0.000001419 44 1 -0.000071157 -0.000110153 0.000049681 45 1 0.000114285 0.000061085 0.000013827 46 1 -0.000004392 -0.000002935 0.000004541 47 1 -0.000003498 0.000002834 -0.000002481 48 1 0.000004304 0.000000824 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.010055809 RMS 0.001804382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510806 RMS 0.000962799 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 Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316729 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56962 0.00000 0.00000 0.00000 0.00000 2.56962 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66530 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.54935 0.00000 0.00000 0.00000 0.00000 2.54936 R9 2.73348 -0.00000 0.00000 -0.00001 -0.00001 2.73347 R10 2.50692 0.00000 0.00000 0.00000 0.00000 2.50693 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50102 -0.00000 0.00000 -0.00000 -0.00000 2.50102 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93026 0.00000 0.00000 0.00001 0.00001 2.93027 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88790 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R24 2.83496 -0.00000 0.00000 -0.00000 -0.00000 2.83496 R25 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63709 -0.00000 0.00000 -0.00001 -0.00001 2.63708 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61794 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91512 0.00000 0.00000 0.00001 0.00001 1.91512 A4 2.12257 0.00001 0.00000 0.00003 0.00003 2.12260 A5 2.24065 -0.00002 0.00000 -0.00005 -0.00005 2.24060 A6 1.77557 -0.00000 0.00000 -0.00001 -0.00001 1.77557 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13638 -0.00001 0.00000 -0.00002 -0.00002 2.13636 A14 2.21412 0.00001 0.00000 0.00002 0.00002 2.21415 A15 1.96457 0.00000 0.00000 0.00001 0.00001 1.96458 A16 1.88033 -0.00001 0.00000 -0.00004 -0.00004 1.88029 A17 1.88289 0.00001 0.00000 0.00004 0.00004 1.88293 A18 1.93321 0.00000 0.00000 0.00000 0.00000 1.93321 A19 1.90881 -0.00001 0.00000 -0.00002 -0.00002 1.90879 A20 1.89199 -0.00000 0.00000 -0.00001 -0.00001 1.89199 A21 1.91502 0.00000 0.00000 0.00000 0.00000 1.91502 A22 1.92677 0.00000 0.00000 0.00001 0.00001 1.92678 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86496 A24 1.90521 -0.00001 0.00000 -0.00002 -0.00002 1.90519 A25 1.92180 0.00001 0.00000 0.00003 0.00003 1.92183 A26 1.92989 -0.00001 0.00000 -0.00002 -0.00002 1.92986 A27 1.93916 0.00000 0.00000 0.00001 0.00001 1.93917 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92625 A29 1.88099 -0.00000 0.00000 -0.00002 -0.00002 1.88097 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88855 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88842 0.00000 0.00000 0.00000 0.00000 1.88843 A39 1.98742 0.00000 0.00000 0.00002 0.00002 1.98743 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14092 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08857 A47 2.20324 -0.00001 0.00000 -0.00004 -0.00004 2.20320 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00003 0.00003 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09716 A53 2.07476 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09634 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09080 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08073 A65 2.09175 -0.00001 0.00000 -0.00004 -0.00004 2.09171 A66 2.10478 0.00000 0.00000 0.00001 0.00001 2.10478 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13642 A68 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04156 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A70 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 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-0.00002 -0.01056 D11 -3.13433 -0.00001 0.00000 -0.00002 -0.00002 -3.13435 D12 -3.04646 0.00004 0.00000 0.00013 0.00013 -3.04632 D13 0.11294 0.00004 0.00000 0.00013 0.00013 0.11307 D14 -1.40678 0.00009 0.00000 0.00031 0.00031 -1.40648 D15 2.73999 0.00010 0.00000 0.00032 0.00032 2.74031 D16 0.70079 0.00010 0.00000 0.00032 0.00032 0.70112 D17 1.61795 0.00004 0.00000 0.00013 0.00013 1.61809 D18 -0.51846 0.00005 0.00000 0.00015 0.00015 -0.51831 D19 -2.55766 0.00005 0.00000 0.00015 0.00015 -2.55751 D20 -0.00425 -0.00000 0.00000 -0.00001 -0.00001 -0.00426 D21 3.12780 -0.00000 0.00000 -0.00001 -0.00001 3.12779 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00726 0.00000 0.00000 0.00001 0.00001 0.00727 D25 3.13006 0.00000 0.00000 0.00002 0.00002 3.13007 D26 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D27 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D28 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D29 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14129 D30 1.14821 0.00012 0.00000 0.00040 0.00040 1.14861 D31 -3.02142 0.00012 0.00000 0.00040 0.00040 -3.02102 D32 -0.89978 0.00012 0.00000 0.00038 0.00038 -0.89939 D33 -3.02865 0.00011 0.00000 0.00036 0.00036 -3.02829 D34 -0.91509 0.00011 0.00000 0.00036 0.00036 -0.91473 D35 1.20655 0.00011 0.00000 0.00035 0.00035 1.20690 D36 -0.94443 0.00011 0.00000 0.00035 0.00035 -0.94409 D37 1.16912 0.00011 0.00000 0.00035 0.00035 1.16947 D38 -2.99242 0.00010 0.00000 0.00033 0.00033 -2.99209 D39 -1.00586 0.00001 0.00000 0.00003 0.00003 -1.00582 D40 1.13321 0.00001 0.00000 0.00004 0.00004 1.13324 D41 -3.09108 0.00001 0.00000 0.00003 0.00003 -3.09105 D42 -3.11224 0.00001 0.00000 0.00004 0.00004 -3.11220 D43 -0.97317 0.00001 0.00000 0.00004 0.00004 -0.97313 D44 1.08572 0.00001 0.00000 0.00003 0.00003 1.08576 D45 1.05421 0.00001 0.00000 0.00002 0.00002 1.05423 D46 -3.08991 0.00001 0.00000 0.00002 0.00002 -3.08989 D47 -1.03102 0.00001 0.00000 0.00002 0.00002 -1.03100 D48 -0.00232 0.00004 0.00000 0.00014 0.00014 -0.00218 D49 -3.11183 0.00004 0.00000 0.00013 0.00013 -3.11171 D50 2.07649 0.00005 0.00000 0.00016 0.00016 2.07665 D51 -1.03302 0.00005 0.00000 0.00015 0.00015 -1.03288 D52 -2.09981 0.00004 0.00000 0.00014 0.00014 -2.09966 D53 1.07386 0.00004 0.00000 0.00013 0.00013 1.07399 D54 1.01938 0.00001 0.00000 0.00002 0.00002 1.01940 D55 3.11578 0.00001 0.00000 0.00002 0.00002 3.11580 D56 -1.07361 0.00001 0.00000 0.00002 0.00002 -1.07359 D57 -1.12130 0.00000 0.00000 0.00000 0.00000 -1.12129 D58 0.97510 0.00000 0.00000 0.00000 0.00000 0.97510 D59 3.06889 0.00000 0.00000 0.00000 0.00000 3.06890 D60 3.09073 0.00000 0.00000 0.00001 0.00001 3.09074 D61 -1.09607 0.00000 0.00000 0.00001 0.00001 -1.09606 D62 0.99773 0.00000 0.00000 0.00001 0.00001 0.99774 D63 2.27291 0.00002 0.00000 0.00007 0.00007 2.27298 D64 -0.87276 0.00001 0.00000 0.00005 0.00005 -0.87271 D65 -1.86202 0.00002 0.00000 0.00008 0.00008 -1.86194 D66 1.27550 0.00002 0.00000 0.00006 0.00006 1.27556 D67 0.21866 0.00002 0.00000 0.00008 0.00008 0.21874 D68 -2.92700 0.00002 0.00000 0.00006 0.00006 -2.92694 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D71 3.11559 0.00000 0.00000 0.00001 0.00001 3.11560 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 0.00000 0.00000 0.00000 0.00000 3.00838 D74 -0.13395 0.00000 0.00000 0.00001 0.00001 -0.13394 D75 -0.14244 0.00000 0.00000 0.00001 0.00001 -0.14243 D76 2.99843 0.00000 0.00000 0.00001 0.00001 2.99844 D77 3.13665 0.00000 0.00000 0.00000 0.00000 3.13666 D78 -0.01581 0.00000 0.00000 0.00000 0.00000 -0.01581 D79 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D82 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D83 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D86 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00231 0.00000 0.00000 0.00000 0.00000 0.00232 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D98 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11688 -0.00001 0.00000 -0.00003 -0.00003 -3.11690 D102 0.02219 -0.00001 0.00000 -0.00002 -0.00002 0.02216 D103 -0.00567 -0.00000 0.00000 -0.00001 -0.00001 -0.00568 D104 3.13339 -0.00000 0.00000 -0.00001 -0.00001 3.13338 D105 0.00025 0.00002 0.00000 0.00006 0.00006 0.00031 D106 3.11673 0.00001 0.00000 0.00002 0.00002 3.11675 D107 -3.11036 0.00001 0.00000 0.00005 0.00005 -3.11032 D108 0.00612 0.00000 0.00000 0.00001 0.00001 0.00613 D109 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14135 D110 0.00135 0.00000 0.00000 0.00001 0.00001 0.00136 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13757 0.00000 0.00000 0.00001 0.00001 -3.13757 D114 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00290 0.00000 0.00000 0.00001 0.00001 0.00291 D116 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D117 -0.00257 -0.00000 0.00000 -0.00001 -0.00001 -0.00258 D118 3.13372 -0.00001 0.00000 -0.00002 -0.00002 3.13371 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00433 -0.00000 0.00000 -0.00001 -0.00001 -0.00433 D121 3.11482 -0.00001 0.00000 -0.00003 -0.00003 3.11479 D122 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.02159 -0.00001 0.00000 -0.00003 -0.00003 -0.02162 D124 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031915 0.000006 NO RMS Displacement 0.003167 0.000004 NO Predicted change in Energy=-8.317888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898135 8.113290 6.742284 2 9 0 -1.872663 10.890677 2.946479 3 9 0 2.409135 9.397982 -0.036981 4 8 0 1.162267 8.353994 4.470634 5 7 0 1.094795 11.270166 4.970337 6 7 0 2.338667 11.026516 5.459819 7 7 0 2.336626 12.889917 4.152093 8 7 0 -0.469284 7.312680 6.523656 9 7 0 3.572447 3.997154 12.056792 10 6 0 3.034592 12.028669 4.938988 11 6 0 1.119076 12.372739 4.193349 12 6 0 -0.000983 10.352614 5.193280 13 6 0 0.024120 9.147646 4.217635 14 6 0 -1.279793 8.306498 4.407530 15 6 0 -1.282199 7.081286 3.494146 16 6 0 -1.425306 7.885165 5.839974 17 6 0 -2.153977 7.390124 8.104168 18 6 0 -0.859046 7.027591 7.815368 19 6 0 2.826909 4.507336 11.345354 20 6 0 0.083712 6.383758 8.731042 21 6 0 -0.219632 6.221922 10.092760 22 6 0 0.672843 5.607394 10.952618 23 6 0 1.904124 5.138544 10.465028 24 6 0 2.220381 5.297442 9.106833 25 6 0 1.317861 5.912834 8.255862 26 6 0 0.138992 9.638400 2.783913 27 6 0 1.234672 9.281002 1.996246 28 6 0 1.339689 9.760745 0.699614 29 6 0 0.389846 10.597915 0.134321 30 6 0 -0.704331 10.965955 0.909996 31 6 0 -0.806988 10.485605 2.205348 32 1 0 4.089915 12.143218 5.145946 33 1 0 0.233943 12.756637 3.703790 34 1 0 1.000413 7.906679 5.321128 35 1 0 -2.129966 8.945842 4.151193 36 1 0 -2.705755 7.259666 9.023907 37 1 0 -1.160817 6.589416 10.489168 38 1 0 0.428767 5.489816 12.002889 39 1 0 3.170505 4.935467 8.728629 40 1 0 1.560251 6.030059 7.205291 41 1 0 1.999516 8.631831 2.403043 42 1 0 0.507320 10.952840 -0.882874 43 1 0 -1.475117 11.623654 0.524973 44 1 0 -0.931539 10.914639 5.090497 45 1 0 0.070226 9.988343 6.220753 46 1 0 -0.411291 6.453929 3.698358 47 1 0 -2.183482 6.484591 3.650801 48 1 0 -1.250669 7.382819 2.443983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813897 0.000000 3 F 8.704941 5.427980 0.000000 4 O 4.658884 4.238939 4.791992 0.000000 5 N 5.389726 3.611899 5.505070 2.959445 0.000000 6 N 6.128271 4.906183 5.733402 3.082982 1.358741 7 N 7.545064 4.813375 5.454100 4.696295 2.198923 8 N 2.566728 5.250498 7.461618 2.821558 4.529993 9 N 9.330328 12.655737 13.295924 9.074184 10.452431 10 C 7.333439 5.417220 5.663213 4.150686 2.083057 11 C 6.385762 3.563944 5.330021 4.028530 1.349061 12 C 3.975861 2.973350 5.837434 2.422777 1.446490 13 C 3.997915 2.872591 4.883925 1.410415 2.493591 14 C 2.847356 3.027234 5.878198 2.443336 3.839107 15 C 3.771827 3.893590 5.609090 2.923820 5.037454 16 C 1.742249 4.195896 7.178451 2.964865 4.308759 17 C 1.712153 6.239773 9.546298 5.012893 5.952323 18 C 2.547182 6.297375 8.829448 4.127020 5.469107 19 C 8.183355 11.548772 12.395585 8.051683 9.453937 20 C 3.979680 7.589525 9.558838 4.816242 6.248373 21 C 4.688000 8.694775 10.936610 6.169577 7.311067 22 C 6.062863 9.924260 11.753917 7.056873 8.248194 23 C 6.765326 10.192140 11.344164 6.842677 8.273054 24 C 6.302325 9.272931 10.022944 5.653005 7.351937 25 C 4.990747 7.946566 9.061368 4.506820 6.288516 26 C 5.217164 2.375159 3.628883 2.354107 2.890791 27 C 6.400665 3.626227 2.350971 2.643327 3.580720 28 C 7.562217 4.079749 1.348289 4.028774 4.536232 29 C 7.787769 3.621172 2.355145 4.943219 4.933145 30 C 6.853179 2.349027 3.612336 4.794233 4.451490 31 C 5.530331 1.359787 4.068712 3.681474 3.446372 32 H 8.223227 6.477565 6.101153 4.835843 3.124708 33 H 6.372051 2.914295 5.477717 4.564328 2.134198 34 H 4.154642 4.774701 5.737406 0.974489 3.383047 35 H 2.827893 2.302156 6.192630 3.360227 4.058640 36 H 2.443663 7.128353 10.622345 6.073833 6.852716 37 H 4.402227 8.712045 11.464398 6.688289 7.579888 38 H 6.754618 10.792796 12.812264 8.091749 9.127586 39 H 7.132498 9.712432 9.865579 5.818065 7.652565 40 H 4.942817 7.317649 8.032062 3.610737 5.715802 41 H 6.563908 4.515692 2.590076 2.247912 3.790822 42 H 8.820612 4.509115 2.598080 5.986902 5.891171 43 H 7.280288 2.561052 4.511853 5.763220 5.146907 44 H 3.800455 2.341603 6.304870 3.365286 2.060792 45 H 3.549505 3.912786 6.706583 2.631837 2.063093 46 H 4.266540 4.731349 5.529468 2.585100 5.204072 47 H 3.566603 4.472837 6.571128 3.919290 5.948950 48 H 4.660807 3.597839 4.859036 3.297386 5.195684 6 7 8 9 10 6 N 0.000000 7 N 2.276492 0.000000 8 N 4.775868 6.678549 0.000000 9 N 9.718755 11.962139 7.612089 0.000000 10 C 1.326608 1.359452 6.085135 10.745123 0.000000 11 C 2.214422 1.323482 5.792875 11.747475 2.084122 12 C 2.449316 3.603664 3.351179 10.013444 3.476858 13 C 3.229598 4.399610 2.988023 10.028489 4.228899 14 C 4.647479 5.843925 2.474386 10.031245 5.722842 15 C 5.704329 6.875244 3.145203 10.314958 6.723009 16 C 4.917326 6.484490 1.307340 8.873725 6.153949 17 C 6.356083 8.126017 2.311322 7.741280 7.645634 18 C 5.636078 7.615692 1.379025 6.841883 6.960227 19 C 8.796454 11.056720 6.479477 1.149894 9.882060 20 C 6.110722 8.268767 2.457897 5.378454 7.412988 21 C 7.147948 9.289141 3.740399 4.815275 8.418412 22 C 7.893838 10.102002 4.881409 3.495680 9.109027 23 C 7.740100 10.006198 5.088649 2.572895 8.904431 24 C 6.792421 9.066898 4.238902 3.495867 7.958850 25 C 5.916895 8.158339 2.855520 4.816644 7.166049 26 C 3.731744 4.156186 4.445745 11.384136 4.329231 27 C 4.032612 4.345831 5.222565 11.601673 4.410115 28 C 5.025902 4.764999 6.571519 12.930185 5.097889 29 C 5.687049 5.018537 7.235638 13.994438 5.668030 30 C 5.473974 4.843577 6.701854 13.824112 5.598364 31 C 4.558434 4.410538 5.369290 12.582941 4.961006 32 H 2.100573 2.149261 6.783692 10.695135 1.081508 33 H 3.241423 2.154070 6.171129 12.555747 3.146313 34 H 3.397579 5.290064 1.989702 8.201763 4.612453 35 H 5.100038 5.958706 3.324705 10.931859 6.066062 36 H 7.234506 8.992214 3.354977 7.697935 8.507735 37 H 7.564958 9.596194 4.089819 5.619703 8.831276 38 H 8.781488 10.956114 5.843914 3.480470 9.972243 39 H 6.962611 9.214842 4.874538 3.481186 8.043219 40 H 5.349503 7.548671 2.495747 5.631936 6.579752 41 H 3.897873 4.615638 4.981423 10.823549 4.363588 42 H 6.602198 5.696448 8.310307 15.007049 6.437281 43 H 6.265319 5.411913 7.455225 14.718160 6.323372 44 H 3.292896 3.932331 3.904065 10.801238 4.122404 45 H 2.608189 4.223157 2.746269 9.067483 3.820121 46 H 5.619036 7.012765 2.953494 9.579631 6.670158 47 H 6.659689 7.855627 3.446375 10.487076 7.721692 48 H 5.937603 6.790762 4.154421 11.275251 6.795030 11 12 13 14 15 11 C 0.000000 12 C 2.517002 0.000000 13 C 3.405986 1.550633 0.000000 14 C 4.725966 2.537587 1.563259 0.000000 15 C 5.852732 3.902583 2.549460 1.528208 0.000000 16 C 5.415124 2.921508 2.515289 1.500197 2.483869 17 C 7.129785 4.678141 4.789377 3.907566 4.701880 18 C 6.752968 4.320577 4.268290 3.664149 4.342222 19 C 10.767192 8.944957 8.955026 8.912465 9.227754 20 C 7.584888 5.317400 5.292776 4.924310 5.456862 21 C 8.627151 6.412123 6.567829 6.147458 6.738639 22 C 9.573751 7.492738 7.636375 7.344121 7.850053 23 C 9.606447 7.655539 7.657495 7.540990 7.906964 24 C 8.684182 6.767948 6.599386 6.587039 6.852184 25 C 7.633734 5.552513 5.333391 5.223705 5.549732 26 C 3.228573 2.516892 1.519735 2.534373 3.010489 27 C 3.794662 3.591131 2.533335 3.617524 3.662935 28 C 4.367765 4.726600 3.805665 4.767092 4.675811 29 C 4.489709 5.079959 4.348618 5.128216 5.143037 30 C 4.010519 4.383767 3.844133 4.431322 4.701321 31 C 3.350097 3.097591 2.555420 3.133952 3.670996 32 H 3.128259 4.465865 5.134773 6.640740 7.563808 33 H 1.081900 2.837798 3.651421 4.752934 5.878115 34 H 4.607782 2.646080 1.926356 2.488746 3.038001 35 H 4.722464 2.756360 2.164538 1.094196 2.151043 36 H 8.006693 5.617457 5.840971 4.943699 5.712844 37 H 8.847715 6.599492 6.876100 6.320510 7.013344 38 H 10.432644 8.378679 8.611251 8.279031 8.823768 39 H 8.949309 7.204340 6.927573 7.059809 7.199370 40 H 7.035340 5.016983 4.583137 4.590805 4.791367 41 H 4.239665 3.840379 2.731483 3.857159 3.790033 42 H 5.306449 6.126850 5.432071 6.179423 6.111433 43 H 4.554991 5.057836 4.691916 5.110374 5.430130 44 H 2.671320 1.091957 2.190304 2.718478 4.167240 45 H 3.300878 1.092458 2.172873 2.817610 4.208849 46 H 6.133461 4.195580 2.777651 2.165464 1.092593 47 H 6.772852 4.701505 3.505235 2.169940 1.092199 48 H 5.794417 4.235568 2.808121 2.170150 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429527 0.000000 18 C 2.226716 1.375384 0.000000 19 C 7.733064 6.604921 5.691991 0.000000 20 C 3.590214 2.532390 1.463480 4.228560 0.000000 21 C 4.722946 3.010131 2.498894 3.713517 1.404451 22 C 5.977424 4.391207 3.769082 2.450382 2.425946 23 C 6.326148 5.206866 4.268994 1.423001 2.805559 24 C 5.537121 4.951733 3.760874 2.450127 2.426243 25 C 4.153501 3.776117 2.485084 3.714514 1.403813 26 C 3.854915 6.214304 5.755688 10.336876 6.779683 27 C 4.878328 7.236371 6.582073 10.617388 7.421334 28 C 6.130766 8.523671 7.933380 11.964193 8.802577 29 C 6.573299 8.959878 8.561858 12.989291 9.578958 30 C 5.857965 8.163587 7.951025 12.770283 9.098698 31 C 4.511663 6.796503 6.590363 11.510196 7.759071 32 H 7.002167 8.386249 7.601820 9.916377 7.878702 33 H 5.572039 7.339275 7.135941 11.539842 8.118461 34 H 2.480680 4.238197 3.232895 7.154224 3.845405 35 H 2.115080 4.248159 4.326789 9.799332 5.695583 36 H 3.488299 1.080462 2.219180 6.601122 2.938386 37 H 4.833624 2.704759 2.726219 4.579310 2.163829 38 H 6.867082 5.047947 4.643119 2.673706 3.409278 39 H 6.177906 5.896220 4.631233 2.673687 3.409669 40 H 3.770817 4.056260 2.687055 4.589470 2.152484 41 H 4.909115 7.162134 6.327576 9.882356 6.983388 42 H 7.638216 10.027082 9.640225 14.016225 10.652856 43 H 6.498308 8.707917 8.640207 13.646613 9.860326 44 H 3.159625 4.795704 4.747558 9.710957 5.900269 45 H 2.608633 3.904494 3.488896 7.993890 4.392581 46 H 2.768245 4.829553 4.180831 8.529462 5.057457 47 H 2.707198 4.544594 4.403703 9.392535 5.564099 48 H 3.437383 5.731816 5.397345 10.204385 6.504292 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789333 2.428552 1.403552 0.000000 25 C 2.415288 2.789594 2.413222 1.384703 0.000000 26 C 8.075901 9.124787 9.075457 7.947038 6.723972 27 C 8.776474 9.696785 9.451369 8.209800 7.108745 28 C 10.158048 11.082377 10.818809 9.559185 8.479610 29 C 10.894553 11.917253 11.782243 10.580729 9.421816 30 C 10.347171 11.465820 11.491797 10.386247 9.142486 31 C 8.985280 10.124306 10.206052 9.149453 7.876163 32 H 8.837698 9.386736 9.062879 8.127018 7.494901 33 H 9.150255 10.190673 10.321782 9.422229 8.290589 34 H 5.205323 6.091608 5.910919 4.756890 3.562141 35 H 6.809651 8.078388 8.404398 7.536227 6.159136 36 H 2.898304 4.226683 5.275128 5.303208 4.311999 37 H 1.085367 2.131071 3.391088 3.874603 3.404301 38 H 2.145925 1.084651 2.159881 3.410869 3.874228 39 H 3.874126 3.411148 2.158713 1.084805 2.147335 40 H 3.397392 3.874093 3.396900 2.142046 1.084525 41 H 8.358470 9.165288 8.786794 7.490509 6.489460 42 H 11.973913 12.987688 12.827002 11.606565 10.467814 43 H 11.058820 12.228854 12.340203 11.283881 10.009037 44 H 6.895726 8.068788 8.383903 7.590682 6.332249 45 H 5.409472 6.476604 6.700567 5.912460 4.723139 46 H 6.401480 7.383512 7.271809 6.124930 4.904447 47 H 6.739773 7.889525 8.059408 7.111373 5.813166 48 H 7.804775 8.902185 8.906551 7.796830 6.521974 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386520 0.000000 29 C 2.829122 2.432027 1.386583 0.000000 30 C 2.446459 2.789039 2.382186 1.390808 0.000000 31 C 1.395483 2.379741 2.720456 2.394614 1.385356 32 H 5.240525 5.124968 5.745414 6.418321 6.504922 33 H 3.252474 3.999650 4.384417 4.174385 3.448504 34 H 3.190356 3.605341 4.991099 5.875245 5.632354 35 H 2.738112 4.009603 4.961448 5.021359 4.076598 36 H 7.258684 8.306671 9.587225 9.987562 9.142092 37 H 8.387894 9.225655 10.589864 11.211399 10.541490 38 H 10.113567 10.731052 12.117534 12.921188 12.422733 39 H 8.163780 8.243549 9.544647 10.661027 10.607175 40 H 5.881215 6.148884 7.502700 8.499045 8.313973 41 H 2.149370 1.082540 2.147438 3.406409 3.871448 42 H 3.912639 3.407846 2.148999 1.083724 2.163943 43 H 3.413120 3.872418 3.379950 2.163986 1.083938 44 H 2.845198 4.115291 5.076397 5.139071 4.186985 45 H 3.455294 4.438775 5.669772 6.125225 5.455255 46 H 3.358553 3.687644 4.795146 5.524201 5.312176 47 H 4.011470 4.716062 5.644061 5.992251 5.457337 48 H 2.671021 3.159191 3.925214 4.285168 3.935793 31 32 33 34 35 31 C 0.000000 32 H 5.947643 0.000000 33 H 2.913151 4.162285 0.000000 34 H 4.430084 5.246329 5.169657 0.000000 35 H 2.812019 7.063969 4.506705 3.499697 0.000000 36 H 7.778480 9.223275 8.195253 5.278720 5.188263 37 H 9.161176 9.325499 9.274768 5.754540 6.830953 38 H 11.066924 10.231785 11.032665 7.128389 8.952115 39 H 9.443394 8.101395 9.749006 5.014824 8.070380 40 H 7.103178 6.928984 7.698471 2.717571 5.607763 41 H 3.369277 4.921698 4.671532 3.168481 4.495247 42 H 3.388632 7.113273 4.936182 6.929061 6.027034 43 H 2.136635 7.252097 3.782778 6.553416 4.555104 44 H 2.919532 5.169862 2.583459 3.582380 2.488911 45 H 4.140078 4.685787 3.745044 2.451102 3.195423 46 H 4.317414 7.397592 6.335652 2.595530 3.060806 47 H 4.471261 8.579687 6.722002 3.866461 2.512173 48 H 3.143418 7.647472 5.715689 3.690497 2.476039 36 37 38 39 40 36 H 0.000000 37 H 2.232276 0.000000 38 H 4.672465 2.455046 0.000000 39 H 6.326099 4.959375 4.306415 0.000000 40 H 4.797719 4.301272 4.958736 2.472167 0.000000 41 H 8.237612 8.918777 10.222356 7.419391 5.479394 42 H 11.050235 12.294124 13.996203 11.648276 9.526849 43 H 9.632795 11.168147 13.152615 11.559136 9.226506 44 H 5.654943 6.921399 8.891586 8.112537 5.877116 45 H 4.796814 5.593526 7.334739 6.436827 4.342523 46 H 5.854507 6.833392 8.402408 6.359137 4.045395 47 H 5.453786 6.915208 8.807429 7.539848 5.182329 48 H 6.740018 8.084712 9.888208 8.064310 5.692213 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522316 0.000000 44 H 4.585270 6.144341 4.652116 0.000000 45 H 4.487448 7.182118 6.124070 1.771732 0.000000 46 H 3.497583 6.486272 6.158584 4.701770 4.368801 47 H 4.864670 6.910851 6.056612 4.823423 4.894909 48 H 3.482156 5.186863 4.660220 4.424887 4.774674 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403072 0.0702481 0.0646784 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6213560901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000558 0.000209 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000017 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2314 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2775 2660. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904604 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008003 0.000002340 -0.000063742 2 9 0.000009587 0.000019627 0.000009094 3 9 -0.000000796 -0.000001009 -0.000002851 4 8 -0.000053966 -0.000057321 0.000075773 5 7 -0.000122333 0.000167607 0.000080670 6 7 0.000031269 -0.000063864 -0.000117636 7 7 0.000006676 -0.000008208 -0.000010417 8 7 0.000000038 0.000028079 0.000025819 9 7 0.030562508 -0.020912765 0.029140755 10 6 0.000003902 -0.000008882 -0.000019002 11 6 -0.000012528 0.000021938 0.000020812 12 6 0.000006092 -0.000052922 -0.000053856 13 6 0.000018829 -0.000020784 0.000000697 14 6 -0.000039808 0.000017691 -0.000092537 15 6 -0.000013058 0.000003997 0.000002233 16 6 -0.000051328 0.000043977 -0.000010929 17 6 0.000051470 -0.000023855 0.000001131 18 6 -0.000076069 0.000024648 -0.000009663 19 6 -0.029726573 0.020345986 -0.028351641 20 6 0.000133487 -0.000082316 0.000115461 21 6 -0.000088375 0.000096430 -0.000228673 22 6 0.000598381 -0.000235333 -0.000198707 23 6 -0.001012380 0.000697723 -0.000984672 24 6 -0.000122738 -0.000091498 0.000661499 25 6 -0.000219428 0.000117996 -0.000070757 26 6 0.000124786 0.000013184 0.000017935 27 6 -0.000029231 -0.000043286 -0.000018808 28 6 -0.000005882 -0.000000621 -0.000000180 29 6 -0.000001782 -0.000001642 -0.000001203 30 6 -0.000005780 -0.000001958 0.000000044 31 6 0.000016954 0.000021233 0.000005738 32 1 -0.000000203 0.000001727 -0.000000063 33 1 -0.000007391 0.000004303 0.000014962 34 1 -0.000006609 0.000001808 0.000015048 35 1 0.000009336 0.000014668 -0.000003528 36 1 0.000007606 0.000000312 -0.000000585 37 1 -0.000018945 0.000014660 -0.000017598 38 1 0.000001632 -0.000004759 0.000023928 39 1 0.000023482 -0.000009132 -0.000005457 40 1 -0.000018081 0.000011287 -0.000015008 41 1 0.000001238 0.000004116 0.000001683 42 1 -0.000003736 -0.000001233 -0.000000783 43 1 -0.000001497 0.000001556 0.000001131 44 1 -0.000071644 -0.000111371 0.000050450 45 1 0.000113938 0.000058765 0.000012665 46 1 -0.000003730 -0.000003637 0.000004694 47 1 -0.000004388 0.000003244 -0.000000991 48 1 0.000005072 -0.000002506 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.030562508 RMS 0.005480894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122047 RMS 0.002924061 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 -- RFO/linear search Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315001 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56962 0.00000 0.00000 0.00000 0.00000 2.56963 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56765 R8 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R9 2.73347 0.00000 0.00000 0.00000 0.00000 2.73347 R10 2.50693 0.00000 0.00000 0.00000 0.00000 2.50693 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50102 0.00000 0.00000 0.00000 0.00000 2.50102 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R18 2.93027 -0.00000 0.00000 -0.00000 -0.00000 2.93027 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87188 R23 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R24 2.83496 0.00000 0.00000 0.00000 0.00000 2.83496 R25 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61794 0.00000 0.00000 0.00000 0.00000 2.61795 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85545 -0.00001 0.00000 -0.00001 -0.00001 1.85543 A3 1.91512 -0.00000 0.00000 -0.00000 -0.00000 1.91512 A4 2.12260 0.00001 0.00000 0.00001 0.00001 2.12262 A5 2.24060 -0.00002 0.00000 -0.00002 -0.00002 2.24059 A6 1.77557 0.00000 0.00000 0.00000 0.00000 1.77557 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13636 -0.00001 0.00000 -0.00001 -0.00001 2.13636 A14 2.21415 0.00001 0.00000 0.00001 0.00001 2.21415 A15 1.96458 0.00001 0.00000 0.00001 0.00001 1.96459 A16 1.88029 -0.00001 0.00000 -0.00001 -0.00001 1.88028 A17 1.88293 0.00002 0.00000 0.00002 0.00002 1.88295 A18 1.93321 0.00000 0.00000 0.00000 0.00000 1.93321 A19 1.90879 -0.00001 0.00000 -0.00001 -0.00001 1.90878 A20 1.89199 -0.00000 0.00000 -0.00000 -0.00000 1.89199 A21 1.91502 0.00000 0.00000 0.00000 0.00000 1.91503 A22 1.92678 -0.00000 0.00000 -0.00000 -0.00000 1.92678 A23 1.86496 -0.00000 0.00000 -0.00000 -0.00000 1.86496 A24 1.90519 -0.00001 0.00000 -0.00001 -0.00001 1.90517 A25 1.92183 0.00001 0.00000 0.00001 0.00001 1.92184 A26 1.92986 0.00000 0.00000 0.00000 0.00000 1.92987 A27 1.93917 0.00001 0.00000 0.00001 0.00001 1.93918 A28 1.92625 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88097 0.00000 0.00000 0.00000 0.00000 1.88097 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90414 A32 1.88855 0.00001 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10150 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 A69 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05376 -0.00000 0.00000 -0.00000 -0.00000 2.05376 A83 2.15069 0.00000 0.00000 0.00000 0.00000 2.15069 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D2 3.13779 -0.00001 0.00000 -0.00001 -0.00001 3.13778 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24415 -0.00001 0.00000 -0.00001 -0.00001 1.24414 D6 -0.85634 0.00000 0.00000 0.00000 0.00000 -0.85634 D7 -2.95580 -0.00000 0.00000 -0.00000 -0.00000 -2.95580 D8 0.00859 0.00001 0.00000 0.00001 0.00001 0.00859 D9 3.05278 -0.00004 0.00000 -0.00004 -0.00004 3.05274 D10 -0.01056 -0.00001 0.00000 -0.00001 -0.00001 -0.01057 D11 -3.13435 -0.00001 0.00000 -0.00001 -0.00001 -3.13436 D12 -3.04632 0.00004 0.00000 0.00004 0.00004 -3.04628 D13 0.11307 0.00004 0.00000 0.00004 0.00004 0.11312 D14 -1.40648 0.00009 0.00000 0.00010 0.00010 -1.40637 D15 2.74031 0.00010 0.00000 0.00011 0.00011 2.74042 D16 0.70112 0.00010 0.00000 0.00011 0.00011 0.70122 D17 1.61809 0.00004 0.00000 0.00004 0.00004 1.61813 D18 -0.51831 0.00005 0.00000 0.00005 0.00005 -0.51827 D19 -2.55751 0.00005 0.00000 0.00005 0.00005 -2.55746 D20 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D25 3.13007 0.00000 0.00000 0.00001 0.00001 3.13008 D26 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D27 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D28 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D29 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D30 1.14861 0.00013 0.00000 0.00014 0.00014 1.14875 D31 -3.02102 0.00012 0.00000 0.00013 0.00013 -3.02089 D32 -0.89939 0.00012 0.00000 0.00013 0.00013 -0.89926 D33 -3.02829 0.00012 0.00000 0.00012 0.00012 -3.02816 D34 -0.91473 0.00011 0.00000 0.00011 0.00011 -0.91461 D35 1.20690 0.00011 0.00000 0.00012 0.00012 1.20702 D36 -0.94409 0.00011 0.00000 0.00012 0.00012 -0.94397 D37 1.16947 0.00010 0.00000 0.00011 0.00011 1.16958 D38 -2.99209 0.00011 0.00000 0.00011 0.00011 -2.99197 D39 -1.00582 0.00000 0.00000 0.00000 0.00000 -1.00582 D40 1.13324 0.00001 0.00000 0.00001 0.00001 1.13325 D41 -3.09105 0.00001 0.00000 0.00001 0.00001 -3.09104 D42 -3.11220 0.00001 0.00000 0.00001 0.00001 -3.11219 D43 -0.97313 0.00001 0.00000 0.00001 0.00001 -0.97312 D44 1.08576 0.00001 0.00000 0.00001 0.00001 1.08577 D45 1.05423 0.00000 0.00000 0.00000 0.00000 1.05423 D46 -3.08989 0.00001 0.00000 0.00001 0.00001 -3.08988 D47 -1.03100 0.00000 0.00000 0.00000 0.00000 -1.03100 D48 -0.00218 0.00004 0.00000 0.00005 0.00005 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0.00003 0.00003 0.21877 D68 -2.92694 0.00002 0.00000 0.00002 0.00002 -2.92692 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D71 3.11560 0.00000 0.00000 0.00000 0.00000 3.11560 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13394 -0.00000 0.00000 -0.00000 -0.00000 -0.13394 D75 -0.14243 -0.00000 0.00000 -0.00000 -0.00000 -0.14243 D76 2.99844 -0.00000 0.00000 -0.00000 -0.00000 2.99844 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.01581 -0.00000 0.00000 -0.00000 -0.00000 -0.01581 D79 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D81 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D82 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11690 -0.00001 0.00000 -0.00001 -0.00001 -3.11691 D102 0.02216 -0.00001 0.00000 -0.00001 -0.00001 0.02216 D103 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D104 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D105 0.00031 0.00002 0.00000 0.00002 0.00002 0.00033 D106 3.11675 0.00001 0.00000 0.00001 0.00001 3.11676 D107 -3.11032 0.00001 0.00000 0.00002 0.00002 -3.11030 D108 0.00613 0.00000 0.00000 0.00000 0.00000 0.00613 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D111 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13756 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D116 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D117 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D118 3.13371 -0.00001 0.00000 -0.00001 -0.00001 3.13370 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 3.11479 -0.00001 0.00000 -0.00001 -0.00001 3.11477 D122 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.02162 -0.00001 0.00000 -0.00001 -0.00001 -0.02163 D124 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031477 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.252141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898705 8.113796 6.741644 2 9 0 -1.872573 10.891218 2.945924 3 9 0 2.409289 9.397902 -0.037137 4 8 0 1.161891 8.354143 4.470375 5 7 0 1.094518 11.270421 4.969992 6 7 0 2.338419 11.026727 5.459379 7 7 0 2.336327 12.890187 4.151736 8 7 0 -0.469901 7.313030 6.523245 9 7 0 3.589104 3.985125 12.073437 10 6 0 3.034328 12.028893 4.938547 11 6 0 1.118770 12.373026 4.193049 12 6 0 -0.001260 10.352864 5.192913 13 6 0 0.023845 9.147903 4.217259 14 6 0 -1.280158 8.306877 4.407022 15 6 0 -1.282587 7.081659 3.493646 16 6 0 -1.425839 7.885578 5.839460 17 6 0 -2.154670 7.390573 8.103612 18 6 0 -0.859749 7.027956 7.814942 19 6 0 2.826444 4.507106 11.345637 20 6 0 0.082963 6.384041 8.730719 21 6 0 -0.220364 6.222190 10.092335 22 6 0 0.672195 5.607535 10.952233 23 6 0 1.903259 5.138691 10.464839 24 6 0 2.219491 5.297569 9.106917 25 6 0 1.317045 5.913055 8.255726 26 6 0 0.138915 9.638646 2.783548 27 6 0 1.234620 9.281096 1.995984 28 6 0 1.339823 9.760816 0.699358 29 6 0 0.390148 10.598112 0.133972 30 6 0 -0.704049 10.966310 0.909545 31 6 0 -0.806893 10.485981 2.204890 32 1 0 4.089666 12.143416 5.145443 33 1 0 0.233608 12.756952 3.703562 34 1 0 0.999892 7.906845 5.320860 35 1 0 -2.130248 8.946296 4.150592 36 1 0 -2.706527 7.260156 9.023307 37 1 0 -1.161547 6.589721 10.488741 38 1 0 0.428084 5.489949 12.002509 39 1 0 3.169635 4.935527 8.728789 40 1 0 1.559549 6.030244 7.205171 41 1 0 1.999338 8.631824 2.402856 42 1 0 0.507765 10.953015 -0.883215 43 1 0 -1.474706 11.624117 0.524448 44 1 0 -0.931807 10.914899 5.090119 45 1 0 0.069921 9.988575 6.220381 46 1 0 -0.411759 6.454221 3.697951 47 1 0 -2.183944 6.485051 3.650217 48 1 0 -1.250923 7.383176 2.443480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813991 0.000000 3 F 8.704918 5.427981 0.000000 4 O 4.658849 4.238946 4.791983 0.000000 5 N 5.389700 3.611686 5.505115 2.959533 0.000000 6 N 6.128363 4.905942 5.733218 3.083026 1.358740 7 N 7.545005 4.812972 5.454176 4.696438 2.198925 8 N 2.566713 5.250537 7.461570 2.821513 4.530006 9 N 9.357650 12.682094 13.317512 9.098694 10.476518 10 C 7.333486 5.416874 5.663057 4.150782 2.083058 11 C 6.385646 3.563594 5.330222 4.028671 1.349061 12 C 3.975824 2.973314 5.837475 2.422780 1.446491 13 C 3.997900 2.872602 4.883925 1.410415 2.493598 14 C 2.847356 3.027306 5.878171 2.443327 3.839091 15 C 3.771822 3.893690 5.609043 2.923814 5.037456 16 C 1.742227 4.195949 7.178420 2.964843 4.308751 17 C 1.712191 6.239859 9.546250 5.012829 5.952312 18 C 2.547226 6.297454 8.829405 4.126975 5.469133 19 C 8.184272 11.549581 12.396026 8.052308 9.454674 20 C 3.979802 7.589638 9.558789 4.816214 6.248442 21 C 4.688157 8.694872 10.936472 6.169464 7.311085 22 C 6.063146 9.924421 11.753749 7.056780 8.248263 23 C 6.765522 10.192279 11.344093 6.842687 8.273181 24 C 6.302506 9.273172 10.023097 5.653201 7.352188 25 C 4.990817 7.946683 9.061387 4.506869 6.288636 26 C 5.217167 2.375160 3.628887 2.354106 2.890745 27 C 6.400645 3.626227 2.350972 2.643320 3.580750 28 C 7.562210 4.079749 1.348291 4.028767 4.536232 29 C 7.787793 3.621173 2.355146 4.943215 4.933075 30 C 6.853228 2.349027 3.612337 4.794232 4.451355 31 C 5.530377 1.359788 4.068713 3.681475 3.446230 32 H 8.223322 6.477204 6.100873 4.835925 3.124709 33 H 6.371831 2.913928 5.478104 4.564475 2.134194 34 H 4.154578 4.774710 5.737402 0.974497 3.383151 35 H 2.827921 2.302247 6.192609 3.360221 4.058583 36 H 2.443690 7.128441 10.622296 6.073768 6.852703 37 H 4.402415 8.712205 11.464330 6.688219 7.579932 38 H 6.754910 10.792982 12.812117 8.091670 9.127666 39 H 7.132664 9.712653 9.865717 5.818252 7.652813 40 H 4.942882 7.317767 8.032074 3.610782 5.715920 41 H 6.563860 4.515692 2.590077 2.247901 3.790921 42 H 8.820639 4.509116 2.598080 5.986897 5.891100 43 H 7.280360 2.561052 4.511854 5.763221 5.146735 44 H 3.800316 2.341617 6.304994 3.365282 2.060782 45 H 3.549543 3.912814 6.706569 2.631784 2.063105 46 H 4.266517 4.731434 5.529417 2.585095 5.204109 47 H 3.566598 4.472951 6.571078 3.919282 5.948941 48 H 4.660816 3.597952 4.858985 3.297386 5.195675 6 7 8 9 10 6 N 0.000000 7 N 2.276493 0.000000 8 N 4.775983 6.678597 0.000000 9 N 9.741361 11.984278 7.639051 0.000000 10 C 1.326610 1.359451 6.085249 10.766458 0.000000 11 C 2.214421 1.323483 5.792862 11.771149 2.084121 12 C 2.449325 3.603661 3.351119 10.038945 3.476862 13 C 3.229565 4.399608 2.987995 10.054097 4.228873 14 C 4.647487 5.843874 2.474399 10.057891 5.722824 15 C 5.704328 6.875218 3.145228 10.340924 6.722992 16 C 4.917409 6.484475 1.307361 8.900880 6.154006 17 C 6.356212 8.126016 2.311282 7.768367 7.645740 18 C 5.636232 7.615755 1.379032 6.869199 6.960377 19 C 8.797253 11.057508 6.480322 1.176353 9.882879 20 C 6.110914 8.268898 2.457971 5.405699 7.413196 21 C 7.148092 9.289219 3.740402 4.841619 8.418572 22 C 7.894009 10.102134 4.881499 3.521032 9.109222 23 C 7.740346 10.006424 5.088792 2.600072 8.904723 24 C 6.792784 9.067266 4.239135 3.521163 7.959270 25 C 5.917128 8.158557 2.855625 4.842941 7.166325 26 C 3.731575 4.156089 4.445726 11.409125 4.329055 27 C 4.032456 4.345867 5.222525 11.625229 4.409990 28 C 5.025687 4.764966 6.571485 12.953283 5.097671 29 C 5.686777 5.018331 7.235624 14.018407 5.667695 30 C 5.473688 4.843242 6.701859 13.849209 5.597983 31 C 4.558190 4.410244 5.369299 12.608494 4.960689 32 H 2.100575 2.149260 6.783849 10.714726 1.081508 33 H 3.241420 2.154074 6.171047 12.580107 3.146314 34 H 3.397720 5.290237 1.989632 8.226858 4.612632 35 H 5.100010 5.958572 3.324725 10.958817 6.065981 36 H 7.234647 8.992210 3.354937 7.724254 8.507851 37 H 7.565134 9.596282 4.089830 5.644809 8.831455 38 H 8.781676 10.956257 5.844000 3.501653 9.972455 39 H 6.962949 9.215228 4.874748 3.502269 8.043635 40 H 5.349698 7.548886 2.495842 5.656997 6.579996 41 H 3.897804 4.615821 4.981362 10.846165 4.363601 42 H 6.601911 5.696227 8.310293 15.030667 6.436921 43 H 6.265009 5.411481 7.455244 14.743660 6.322935 44 H 3.292907 3.932305 3.903930 10.827148 4.122400 45 H 2.608249 4.223179 2.746211 9.093092 3.820171 46 H 5.619068 7.012814 2.953510 9.604796 6.670200 47 H 6.659704 7.855580 3.446416 10.513246 7.721680 48 H 5.937549 6.790705 4.154443 11.300827 6.794956 11 12 13 14 15 11 C 0.000000 12 C 2.516992 0.000000 13 C 3.406004 1.550633 0.000000 14 C 4.725908 2.537571 1.563253 0.000000 15 C 5.852712 3.902575 2.549460 1.528208 0.000000 16 C 5.415061 2.921463 2.515270 1.500198 2.483878 17 C 7.129709 4.678088 4.789351 3.907578 4.701888 18 C 6.752956 4.320538 4.268282 3.664192 4.342266 19 C 10.767933 8.945659 8.955743 8.913295 9.228555 20 C 7.584938 5.317398 5.292801 4.924404 5.456952 21 C 8.627146 6.412083 6.567797 6.147509 6.738672 22 C 9.573812 7.492760 7.636389 7.344244 7.850142 23 C 9.606580 7.655586 7.657561 7.541134 7.907103 24 C 8.684456 6.768099 6.599597 6.587297 6.852470 25 C 7.633865 5.552536 5.333463 5.223827 5.549877 26 C 3.228566 2.516902 1.519736 2.534373 3.010497 27 C 3.794804 3.591161 2.533333 3.617501 3.662902 28 C 4.367880 4.726633 3.805665 4.767076 4.675785 29 C 4.489689 5.079984 4.348623 5.128220 5.143044 30 C 4.010351 4.383774 3.844140 4.431347 4.701362 31 C 3.349909 3.097587 2.555427 3.133984 3.671046 32 H 3.128258 4.465871 5.134736 6.640730 7.563790 33 H 1.081900 2.837776 3.651454 4.752842 5.878083 34 H 4.607913 2.646070 1.926351 2.488725 3.037985 35 H 4.722330 2.756349 2.164534 1.094197 2.151041 36 H 8.006605 5.617404 5.840943 4.943707 5.712847 37 H 8.847723 6.599492 6.876114 6.320601 7.013416 38 H 10.432711 8.378716 8.611281 8.279167 8.823870 39 H 8.949602 7.204480 6.927770 7.060051 7.199645 40 H 7.035485 5.017006 4.583209 4.590929 4.791517 41 H 4.239903 3.840415 2.731477 3.857119 3.789969 42 H 5.306430 6.126877 5.432075 6.179427 6.111438 43 H 4.554735 5.057835 4.691923 5.110412 5.430191 44 H 2.671279 1.091956 2.190304 2.718409 4.167194 45 H 3.300873 1.092457 2.172867 2.817640 4.208863 46 H 6.133506 4.195574 2.777653 2.165464 1.092594 47 H 6.772801 4.701489 3.505232 2.169938 1.092199 48 H 5.794397 4.235574 2.808129 2.170155 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226769 1.375371 0.000000 19 C 7.733950 6.605801 5.692848 0.000000 20 C 3.590331 2.532464 1.463551 4.229346 0.000000 21 C 4.723026 3.010262 2.498918 3.714205 1.404352 22 C 5.977598 4.391473 3.769223 2.450816 2.425960 23 C 6.326327 5.207029 4.269132 1.423719 2.805628 24 C 5.537373 4.951825 3.761005 2.450529 2.426251 25 C 4.153626 3.776110 2.485101 3.715176 1.403710 26 C 3.854906 6.214294 5.755689 10.337548 6.779707 27 C 4.878301 7.236331 6.582043 10.617952 7.421313 28 C 6.130747 8.523645 7.933358 11.964731 8.802560 29 C 6.573298 8.959887 8.561866 12.989894 9.578978 30 C 5.857982 8.163627 7.951062 12.770972 9.098755 31 C 4.511683 6.796541 6.590402 11.510923 7.759136 32 H 7.002259 8.386418 7.602029 9.917225 7.878976 33 H 5.571903 7.339097 7.135844 11.540540 8.118435 34 H 2.480639 4.238102 3.232824 7.154891 3.845364 35 H 2.115086 4.248204 4.326853 9.800198 5.695702 36 H 3.488294 1.080459 2.219156 6.601990 2.938443 37 H 4.833726 2.704902 2.726231 4.579916 2.163736 38 H 6.867259 5.048207 4.643242 2.673872 3.409270 39 H 6.178140 5.896298 4.631340 2.673803 3.409654 40 H 3.770938 4.056244 2.687052 4.590036 2.152387 41 H 4.909070 7.162061 6.327515 9.882851 6.983328 42 H 7.638216 10.027094 9.640234 14.016806 10.652873 43 H 6.498339 8.707983 8.640264 13.647339 9.860406 44 H 3.159488 4.795561 4.747439 9.711631 5.900204 45 H 2.608638 3.904482 3.488864 7.994572 4.392566 46 H 2.768250 4.829529 4.180847 8.530201 5.057512 47 H 2.707210 4.544619 4.403768 9.393389 5.564222 48 H 3.437395 5.731833 5.397388 10.205151 6.504375 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412986 1.404594 0.000000 24 C 2.789062 2.428043 1.403281 0.000000 25 C 2.415021 2.789323 2.413186 1.384831 0.000000 26 C 8.075867 9.124783 9.075502 7.947247 6.724043 27 C 8.776377 9.696688 9.451355 8.209983 7.108788 28 C 10.157957 11.082280 10.818786 9.559364 8.479652 29 C 10.894513 11.917222 11.782258 10.580926 9.421879 30 C 10.347187 11.465867 11.491861 10.386464 9.142571 31 C 8.985306 10.124373 10.206135 9.149677 7.876254 32 H 8.837930 9.386993 9.063251 8.127511 7.495244 33 H 9.150171 10.190670 10.321846 9.422439 8.290655 34 H 5.205196 6.091516 5.910945 4.757097 3.562194 35 H 6.809752 8.078573 8.404567 7.536484 6.159262 36 H 2.898483 4.227018 5.275297 5.303244 4.311960 37 H 1.085376 2.131226 3.391031 3.874340 3.404064 38 H 2.146026 1.084664 2.159618 3.410367 3.873971 39 H 3.873868 3.410646 2.158439 1.084818 2.147426 40 H 3.397153 3.873829 3.396828 2.142189 1.084531 41 H 8.358320 9.165123 8.786739 7.490671 6.489478 42 H 11.973871 12.987649 12.827007 11.606757 10.467874 43 H 11.058872 12.228947 12.340291 11.284107 10.009134 44 H 6.895639 8.068787 8.383901 7.590767 6.332208 45 H 5.409432 6.476625 6.700592 5.912552 4.723115 46 H 6.401455 7.383525 7.271912 6.125213 4.904584 47 H 6.739854 7.889677 8.059590 7.111676 5.813331 48 H 7.804802 8.902256 8.906671 7.797110 6.522110 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386520 0.000000 29 C 2.829125 2.432027 1.386582 0.000000 30 C 2.446461 2.789038 2.382186 1.390809 0.000000 31 C 1.395483 2.379740 2.720456 2.394615 1.385357 32 H 5.240310 5.124768 5.745093 6.417884 6.504469 33 H 3.252571 3.999927 4.384721 4.174573 3.448497 34 H 3.190356 3.605338 4.991097 5.875246 5.632357 35 H 2.738112 4.009584 4.961437 5.021367 4.076627 36 H 7.258674 8.306630 9.587199 9.987574 9.142135 37 H 8.387917 9.225619 10.589840 11.211432 10.541577 38 H 10.113582 10.730976 12.117459 12.921182 12.422806 39 H 8.163974 8.243720 9.544809 10.661205 10.607373 40 H 5.881286 6.148923 7.502737 8.499105 8.314057 41 H 2.149370 1.082540 2.147438 3.406408 3.871448 42 H 3.912642 3.407846 2.148999 1.083724 2.163944 43 H 3.413122 3.872417 3.379950 2.163987 1.083938 44 H 2.845265 4.115384 5.076514 5.139194 4.187089 45 H 3.455290 4.438759 5.669764 6.125231 5.455271 46 H 3.358563 3.687612 4.795120 5.524205 5.312212 47 H 4.011478 4.716029 5.644036 5.992262 5.457385 48 H 2.671038 3.159158 3.925188 4.285179 3.935846 31 32 33 34 35 31 C 0.000000 32 H 5.947288 0.000000 33 H 2.913069 4.162286 0.000000 34 H 4.430088 5.246523 5.169756 0.000000 35 H 2.812055 7.063896 4.506523 3.499680 0.000000 36 H 7.778519 9.223464 8.195050 5.278623 5.188306 37 H 9.161266 9.325748 9.274689 5.754444 6.831103 38 H 11.067016 10.232065 11.032664 7.128309 8.952318 39 H 9.443599 8.101881 9.749248 5.015027 8.070620 40 H 7.103270 6.929274 7.698570 2.717623 5.607889 41 H 3.369276 4.921639 4.671864 3.168475 4.495214 42 H 3.388634 7.112790 4.936382 6.929061 6.027042 43 H 2.136636 7.251586 3.782647 6.553420 4.555148 44 H 2.919609 5.169865 2.583388 3.582331 2.488849 45 H 4.140094 4.685848 3.745008 2.451038 3.195484 46 H 4.317459 7.397635 6.335689 2.595518 3.060805 47 H 4.471317 8.579683 6.721915 3.866440 2.512167 48 H 3.143483 7.647377 5.715690 3.690490 2.476042 36 37 38 39 40 36 H 0.000000 37 H 2.232475 0.000000 38 H 4.672801 2.455182 0.000000 39 H 6.326131 4.959126 4.305895 0.000000 40 H 4.797677 4.301071 4.958486 2.472285 0.000000 41 H 8.237537 8.918684 10.222209 7.419544 5.479404 42 H 11.050251 12.294158 13.996189 11.648447 9.526905 43 H 9.632867 11.168274 13.152738 11.559340 9.226602 44 H 5.654798 6.921349 8.891599 8.112622 5.877088 45 H 4.796804 5.593534 7.334775 6.436896 4.342487 46 H 5.854478 6.833402 8.402431 6.359414 4.045542 47 H 5.453804 6.915321 8.807594 7.540141 5.182498 48 H 6.740033 8.084787 9.888297 8.064579 5.692353 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954918 2.522317 0.000000 44 H 4.585349 6.144472 4.652212 0.000000 45 H 4.487418 7.182125 6.124093 1.771730 0.000000 46 H 3.497515 6.486274 6.158636 4.701727 4.368791 47 H 4.864605 6.910861 6.056686 4.823351 4.894929 48 H 3.482093 5.186871 4.660294 4.424884 4.774695 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772245 1.770132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401541 0.0701971 0.0646261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7430970609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000508 -0.000261 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2556 2507. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3192 2679. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979236 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006916 -0.000029475 0.000013865 2 9 0.000010322 0.000017463 0.000010575 3 9 -0.000003449 -0.000000283 -0.000000615 4 8 -0.000061575 -0.000063643 0.000087170 5 7 -0.000123129 0.000165500 0.000080507 6 7 0.000033498 -0.000064941 -0.000116807 7 7 0.000002500 -0.000009827 -0.000010318 8 7 0.000011715 0.000021195 0.000001565 9 7 -0.010055332 0.006884539 -0.009594016 10 6 0.000003125 -0.000011025 -0.000017473 11 6 -0.000012243 0.000025159 0.000019023 12 6 0.000008349 -0.000048965 -0.000054262 13 6 0.000028477 -0.000013735 0.000001000 14 6 -0.000041810 0.000022989 -0.000096876 15 6 -0.000015063 -0.000005213 0.000006384 16 6 0.000016843 0.000009137 0.000012948 17 6 -0.000016056 0.000005172 0.000000445 18 6 0.000025492 -0.000011835 0.000002518 19 6 0.009788474 -0.006697254 0.009330811 20 6 -0.000041694 0.000028120 -0.000037279 21 6 0.000031415 -0.000032746 0.000075327 22 6 -0.000193103 0.000078247 0.000065492 23 6 0.000336298 -0.000229954 0.000323076 24 6 0.000042873 0.000030294 -0.000218862 25 6 0.000074465 -0.000036629 0.000023342 26 6 0.000121510 0.000012256 0.000014238 27 6 -0.000028451 -0.000045039 -0.000017137 28 6 -0.000002970 -0.000001592 -0.000001322 29 6 -0.000003224 -0.000001186 -0.000000264 30 6 -0.000004610 -0.000002450 -0.000000256 31 6 0.000016384 0.000022131 0.000006033 32 1 -0.000000502 0.000001470 0.000000058 33 1 -0.000007500 0.000004375 0.000014820 34 1 0.000005603 0.000009726 0.000000532 35 1 0.000009187 0.000014246 -0.000001347 36 1 0.000000678 0.000003171 0.000003293 37 1 0.000009455 -0.000004969 0.000007069 38 1 0.000003795 0.000002023 -0.000007739 39 1 -0.000006055 0.000002458 -0.000000210 40 1 0.000006987 -0.000004321 0.000004228 41 1 0.000001287 0.000004360 0.000000496 42 1 -0.000003840 -0.000001264 -0.000000554 43 1 -0.000001402 0.000001365 0.000001427 44 1 -0.000071802 -0.000111184 0.000050603 45 1 0.000115573 0.000061429 0.000013811 46 1 -0.000004353 -0.000002900 0.000004492 47 1 -0.000003453 0.000002785 -0.000002413 48 1 0.000004226 0.000000824 0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.010055332 RMS 0.001804385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510815 RMS 0.000962806 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 Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316773 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56963 0.00000 0.00000 0.00000 0.00000 2.56963 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66530 0.00000 0.00000 0.00000 0.00000 2.66530 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56765 -0.00000 0.00000 -0.00000 -0.00000 2.56764 R8 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R9 2.73347 -0.00000 0.00000 -0.00001 -0.00001 2.73346 R10 2.50693 0.00000 0.00000 0.00000 0.00000 2.50693 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50102 -0.00000 0.00000 -0.00000 -0.00000 2.50102 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04449 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93027 0.00000 0.00000 0.00001 0.00001 2.93028 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87188 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R24 2.83496 -0.00000 0.00000 -0.00000 -0.00000 2.83496 R25 2.06773 0.00000 0.00000 0.00000 0.00000 2.06774 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63708 -0.00000 0.00000 -0.00001 -0.00001 2.63707 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61794 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85543 0.00000 0.00000 0.00000 0.00000 1.85544 A3 1.91512 0.00000 0.00000 0.00001 0.00001 1.91513 A4 2.12262 0.00001 0.00000 0.00003 0.00003 2.12265 A5 2.24059 -0.00002 0.00000 -0.00005 -0.00005 2.24054 A6 1.77557 -0.00000 0.00000 -0.00001 -0.00001 1.77556 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13636 -0.00001 0.00000 -0.00002 -0.00002 2.13634 A14 2.21415 0.00001 0.00000 0.00002 0.00002 2.21418 A15 1.96459 0.00000 0.00000 0.00001 0.00001 1.96460 A16 1.88028 -0.00001 0.00000 -0.00004 -0.00004 1.88024 A17 1.88295 0.00001 0.00000 0.00005 0.00005 1.88299 A18 1.93321 0.00000 0.00000 0.00000 0.00000 1.93321 A19 1.90878 -0.00001 0.00000 -0.00002 -0.00002 1.90877 A20 1.89199 -0.00000 0.00000 -0.00001 -0.00001 1.89198 A21 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A22 1.92678 0.00000 0.00000 0.00001 0.00001 1.92679 A23 1.86496 -0.00000 0.00000 -0.00001 -0.00001 1.86496 A24 1.90517 -0.00001 0.00000 -0.00002 -0.00002 1.90515 A25 1.92184 0.00001 0.00000 0.00004 0.00004 1.92188 A26 1.92987 -0.00001 0.00000 -0.00002 -0.00002 1.92985 A27 1.93918 0.00000 0.00000 0.00001 0.00001 1.93919 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92624 A29 1.88097 -0.00000 0.00000 -0.00002 -0.00002 1.88096 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90414 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88855 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A39 1.98742 0.00000 0.00000 0.00002 0.00002 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-0.00003 -0.00003 3.11474 D122 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.02163 -0.00001 0.00000 -0.00003 -0.00003 -0.02165 D124 -3.13840 0.00000 0.00000 0.00001 0.00001 -3.13839 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031919 0.000006 NO RMS Displacement 0.003168 0.000004 NO Predicted change in Energy=-8.320415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898103 8.113265 6.742269 2 9 0 -1.872049 10.891213 2.946858 3 9 0 2.409074 9.397488 -0.037047 4 8 0 1.162415 8.353810 4.470691 5 7 0 1.094718 11.270340 4.970212 6 7 0 2.338980 11.026822 5.458763 7 7 0 2.335649 12.890520 4.151453 8 7 0 -0.469247 7.312643 6.523724 9 7 0 3.572213 3.996934 12.056952 10 6 0 3.034336 12.029238 4.937671 11 6 0 1.118235 12.373081 4.193438 12 6 0 -0.000706 10.352459 5.193501 13 6 0 0.024329 9.147570 4.217748 14 6 0 -1.279656 8.306522 4.407590 15 6 0 -1.282163 7.081338 3.494172 16 6 0 -1.425233 7.885161 5.840020 17 6 0 -2.154012 7.390045 8.104162 18 6 0 -0.859070 7.027513 7.815409 19 6 0 2.826710 4.507138 11.345493 20 6 0 0.083642 6.383646 8.731107 21 6 0 -0.219769 6.221764 10.092805 22 6 0 0.672663 5.607208 10.952686 23 6 0 1.903968 5.138374 10.465141 24 6 0 2.220292 5.297316 9.106968 25 6 0 1.317814 5.912737 8.255973 26 6 0 0.139228 9.638378 2.784046 27 6 0 1.234756 9.280737 1.996277 28 6 0 1.339782 9.760495 0.699651 29 6 0 0.390102 10.597923 0.134466 30 6 0 -0.703910 10.966223 0.910250 31 6 0 -0.806576 10.485849 2.205592 32 1 0 4.089778 12.143962 5.143925 33 1 0 0.232670 12.756872 3.704574 34 1 0 1.000527 7.906471 5.321167 35 1 0 -2.129764 8.945959 4.151255 36 1 0 -2.705832 7.259565 9.023873 37 1 0 -1.160974 6.589245 10.489179 38 1 0 0.428535 5.489596 12.002942 39 1 0 3.170434 4.935352 8.728798 40 1 0 1.560256 6.029995 7.205418 41 1 0 1.999472 8.631362 2.402986 42 1 0 0.507580 10.952853 -0.882727 43 1 0 -1.474552 11.624147 0.525324 44 1 0 -0.931430 10.914271 5.091104 45 1 0 0.070941 9.988096 6.220910 46 1 0 -0.411327 6.453883 3.698390 47 1 0 -2.183513 6.484731 3.650784 48 1 0 -1.250572 7.382898 2.444018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814035 0.000000 3 F 8.704855 5.427976 0.000000 4 O 4.658942 4.238922 4.791986 0.000000 5 N 5.389799 3.611012 5.505248 2.959772 0.000000 6 N 6.128886 4.905184 5.732676 3.083113 1.358739 7 N 7.544976 4.811756 5.454374 4.696821 2.198922 8 N 2.566729 5.250523 7.461570 2.821577 4.530204 9 N 9.330328 12.655627 13.296003 9.074186 10.452861 10 C 7.333844 5.415816 5.662586 4.151016 2.083052 11 C 6.385417 3.562540 5.330799 4.029064 1.349062 12 C 3.975875 2.973144 5.837606 2.422788 1.446485 13 C 3.997950 2.872578 4.883928 1.410417 2.493609 14 C 2.847358 3.027424 5.878072 2.443344 3.839063 15 C 3.771773 3.893928 5.608859 2.923823 5.037460 16 C 1.742249 4.195996 7.178368 2.964898 4.308846 17 C 1.712153 6.239830 9.546249 5.012948 5.952527 18 C 2.547182 6.297388 8.829418 4.127058 5.469370 19 C 8.183355 11.548673 12.395651 8.051687 9.454359 20 C 3.979681 7.589495 9.558840 4.816269 6.248711 21 C 4.687999 8.694731 10.936633 6.169621 7.311426 22 C 6.062862 9.924191 11.753960 7.056907 8.248587 23 C 6.765326 10.192059 11.344212 6.842687 8.273460 24 C 6.302327 9.272858 10.022977 5.652992 7.352325 25 C 4.990749 7.946519 9.061375 4.506811 6.288872 26 C 5.217172 2.375151 3.628883 2.354102 2.890602 27 C 6.400622 3.626221 2.350971 2.643322 3.580841 28 C 7.562161 4.079745 1.348289 4.028768 4.536230 29 C 7.787740 3.621173 2.355145 4.943214 4.932856 30 C 6.853197 2.349031 3.612336 4.794227 4.450936 31 C 5.530379 1.359790 4.068706 3.681466 3.445790 32 H 8.223850 6.476100 6.100029 4.836108 3.124704 33 H 6.371218 2.912844 5.479227 4.564901 2.134184 34 H 4.154710 4.774696 5.737385 0.974489 3.383438 35 H 2.827911 2.302391 6.192480 3.360227 4.058414 36 H 2.443663 7.128407 10.622300 6.073893 6.852931 37 H 4.402225 8.712013 11.464420 6.688350 7.580224 38 H 6.754616 10.792721 12.812318 8.091792 9.127984 39 H 7.132500 9.712351 9.865615 5.818029 7.652950 40 H 4.942822 7.317616 8.032048 3.610696 5.716125 41 H 6.563844 4.515684 2.590075 2.247911 3.791231 42 H 8.820573 4.509119 2.598080 5.986896 5.890876 43 H 7.280330 2.561059 4.511854 5.763213 5.146198 44 H 3.799971 2.341600 6.305358 3.365273 2.060746 45 H 3.549933 3.912832 6.706543 2.631629 2.063132 46 H 4.266474 4.731639 5.529282 2.585118 5.204225 47 H 3.566516 4.473210 6.570853 3.919304 5.948927 48 H 4.660768 3.598244 4.858731 3.297360 5.195599 6 7 8 9 10 6 N 0.000000 7 N 2.276497 0.000000 8 N 4.776548 6.678909 0.000000 9 N 9.719891 11.963355 7.612092 0.000000 10 C 1.326611 1.359452 6.085798 10.746692 0.000000 11 C 2.214425 1.323481 5.792958 11.748051 2.084120 12 C 2.449339 3.603634 3.351045 10.013262 3.476856 13 C 3.229445 4.399575 2.987993 10.028443 4.228764 14 C 4.647529 5.843720 2.474385 10.031247 5.722773 15 C 5.704310 6.875113 3.145238 10.315024 6.722915 16 C 4.917793 6.484528 1.307340 8.873727 6.154297 17 C 6.356985 8.126265 2.311322 7.741279 7.646420 18 C 5.637001 7.616144 1.379025 6.841884 6.961124 19 C 8.797599 11.057868 6.479480 1.149894 9.883587 20 C 6.111781 8.269472 2.457898 5.378454 7.414140 21 C 7.149134 9.289894 3.740400 4.815275 8.419701 22 C 7.895063 10.102916 4.881411 3.495680 9.110454 23 C 7.741246 10.007236 5.088651 2.572895 8.905879 24 C 6.793432 9.067920 4.238904 3.495868 7.960181 25 C 5.917857 8.159199 2.855523 4.816644 7.167229 26 C 3.731059 4.155778 4.445726 11.384115 4.328506 27 C 4.031989 4.345950 5.222528 11.601701 4.409597 28 C 5.025050 4.764844 6.571484 12.930224 5.097011 29 C 5.685967 5.017702 7.235618 13.994448 5.666694 30 C 5.472826 4.842234 6.701851 13.824080 5.596839 31 C 4.557444 4.409353 5.369292 12.582890 4.959729 32 H 2.100575 2.149260 6.784556 10.697284 1.081508 33 H 3.241418 2.154085 6.170893 12.555926 3.146317 34 H 3.398084 5.290701 1.989727 8.201759 4.613096 35 H 5.099926 5.958144 3.324702 10.931854 6.065723 36 H 7.235493 8.992478 3.354978 7.697933 8.508605 37 H 7.566165 9.596833 4.089820 5.619702 8.832519 38 H 8.782764 10.957036 5.843915 3.480469 9.973724 39 H 6.963508 9.215945 4.874540 3.481188 8.044525 40 H 5.350280 7.549486 2.495752 5.631935 6.580768 41 H 3.897598 4.616338 4.981372 10.823608 4.363615 42 H 6.601061 5.695556 8.310285 15.007068 6.435848 43 H 6.264075 5.410188 7.455233 14.718107 6.321628 44 H 3.292936 3.932215 3.903554 10.800712 4.122378 45 H 2.608414 4.223224 2.746188 9.067101 3.820298 46 H 5.619152 7.012947 2.953529 9.579705 6.670307 47 H 6.659754 7.855420 3.446437 10.487191 7.721631 48 H 5.937319 6.790450 4.154444 11.275305 6.794647 11 12 13 14 15 11 C 0.000000 12 C 2.516957 0.000000 13 C 3.406045 1.550638 0.000000 14 C 4.725742 2.537562 1.563259 0.000000 15 C 5.852643 3.902574 2.549471 1.528207 0.000000 16 C 5.414969 2.921442 2.515288 1.500198 2.483869 17 C 7.129657 4.678094 4.789393 3.907566 4.701854 18 C 6.753037 4.320469 4.268279 3.664149 4.342234 19 C 10.767722 8.944779 8.954983 8.912467 9.227817 20 C 7.585127 5.317259 5.292751 4.924311 5.456894 21 C 8.627368 6.412005 6.567817 6.147458 6.738658 22 C 9.574080 7.492599 7.636354 7.344122 7.850086 23 C 9.606905 7.655368 7.657456 7.540992 7.907020 24 C 8.684685 6.767756 6.599332 6.587041 6.852256 25 C 7.634138 5.552329 5.333340 5.223706 5.549798 26 C 3.228535 2.516936 1.519735 2.534357 3.010496 27 C 3.795219 3.591266 2.533337 3.617429 3.662776 28 C 4.368207 4.726735 3.805667 4.767002 4.675664 29 C 4.489612 5.080042 4.348621 5.128177 5.143002 30 C 4.009835 4.383770 3.844134 4.431352 4.701422 31 C 3.349339 3.097551 2.555419 3.134018 3.671147 32 H 3.128256 4.465871 5.134592 6.640704 7.563703 33 H 1.081901 2.837706 3.651549 4.752576 5.877983 34 H 4.608278 2.646057 1.926350 2.488754 3.037998 35 H 4.721911 2.756339 2.164529 1.094199 2.151046 36 H 8.006537 5.617423 5.840992 4.943700 5.712810 37 H 8.847819 6.599409 6.876105 6.320510 7.013343 38 H 10.432948 8.378554 8.611237 8.279031 8.823792 39 H 8.949906 7.204131 6.927506 7.059810 7.199458 40 H 7.035776 5.016782 4.583069 4.590808 4.791453 41 H 4.240608 3.840555 2.731487 3.857024 3.789775 42 H 5.306354 6.126939 5.432073 6.179380 6.111388 43 H 4.553955 5.057795 4.691915 5.110441 5.430303 44 H 2.671153 1.091955 2.190310 2.718236 4.167083 45 H 3.300852 1.092457 2.172859 2.817788 4.208947 46 H 6.133639 4.195575 2.777675 2.165463 1.092593 47 H 6.772642 4.701482 3.505243 2.169939 1.092199 48 H 5.794277 4.235577 2.808124 2.170148 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226715 1.375384 0.000000 19 C 7.733065 6.604921 5.691992 0.000000 20 C 3.590214 2.532389 1.463480 4.228560 0.000000 21 C 4.722945 3.010129 2.498894 3.713517 1.404452 22 C 5.977424 4.391206 3.769082 2.450382 2.425946 23 C 6.326150 5.206866 4.268994 1.423001 2.805560 24 C 5.537124 4.951734 3.760874 2.450127 2.426243 25 C 4.153504 3.776117 2.485085 3.714514 1.403813 26 C 3.854904 6.214305 5.755678 10.336855 6.779669 27 C 4.878271 7.236347 6.582053 10.617411 7.421330 28 C 6.130708 8.523639 7.933357 11.964225 8.802573 29 C 6.573269 8.959858 8.561842 12.989298 9.578951 30 C 5.857976 8.163591 7.951021 12.770253 9.098684 31 C 4.511694 6.796523 6.590364 11.510150 7.759054 32 H 7.002662 8.387350 7.603024 9.918461 7.880243 33 H 5.571566 7.338628 7.135574 11.539965 8.118267 34 H 2.480721 4.238264 3.232942 7.154224 3.845435 35 H 2.115084 4.248168 4.326791 9.799328 5.695582 36 H 3.488298 1.080462 2.219181 6.601121 2.938385 37 H 4.833623 2.704757 2.726220 4.579309 2.163829 38 H 6.867081 5.047944 4.643119 2.673706 3.409278 39 H 6.177909 5.896220 4.631233 2.673688 3.409669 40 H 3.770822 4.056263 2.687056 4.589469 2.152484 41 H 4.909035 7.162102 6.327552 9.882407 6.983391 42 H 7.638182 10.027056 9.640207 14.016240 10.652849 43 H 6.498341 8.707932 8.640208 13.646565 9.860309 44 H 3.159149 4.795142 4.746995 9.710425 5.899708 45 H 2.608821 3.904731 3.488896 7.993530 4.392415 46 H 2.768238 4.829511 4.180833 8.529531 5.057487 47 H 2.707202 4.544561 4.403732 9.392644 5.564162 48 H 3.437383 5.731796 5.397352 10.204435 6.504316 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789333 2.428552 1.403552 0.000000 25 C 2.415287 2.789593 2.413222 1.384703 0.000000 26 C 8.075895 9.124777 9.075438 7.947011 6.723946 27 C 8.776487 9.696805 9.451385 8.209802 7.108735 28 C 10.158059 11.082399 10.818832 9.559197 8.479607 29 C 10.894550 11.917255 11.782246 10.580729 9.421809 30 C 10.347154 11.465798 11.491771 10.386224 9.142469 31 C 8.985260 10.124275 10.206013 9.149415 7.876135 32 H 8.839459 9.388691 9.064843 8.128791 7.496452 33 H 9.149963 10.190506 10.321823 9.422392 8.290655 34 H 5.205372 6.091643 5.910926 4.756869 3.562125 35 H 6.809650 8.078386 8.404395 7.536224 6.159134 36 H 2.898302 4.226681 5.275127 5.303208 4.312000 37 H 1.085367 2.131070 3.391088 3.874603 3.404301 38 H 2.145925 1.084651 2.159881 3.410869 3.874228 39 H 3.874126 3.411148 2.158713 1.084804 2.147334 40 H 3.397392 3.874092 3.396899 2.142045 1.084525 41 H 8.358499 9.165331 8.786833 7.490526 6.489455 42 H 11.973911 12.987694 12.827011 11.606571 10.467812 43 H 11.058793 12.228817 12.340163 11.283850 10.009018 44 H 6.895150 8.068220 8.383361 7.590171 6.331732 45 H 5.409375 6.476415 6.700246 5.912060 4.722788 46 H 6.401493 7.383543 7.271869 6.125013 4.904521 47 H 6.739812 7.889586 8.059507 7.111497 5.813281 48 H 7.804789 8.902210 8.906595 7.796887 6.522024 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386520 0.000000 29 C 2.829123 2.432028 1.386582 0.000000 30 C 2.446460 2.789040 2.382185 1.390809 0.000000 31 C 1.395480 2.379736 2.720450 2.394611 1.385355 32 H 5.239639 5.124148 5.744124 6.416581 6.503115 33 H 3.252862 4.000747 4.385606 4.175108 3.448457 34 H 3.190348 3.605324 4.991083 5.875236 5.632350 35 H 2.738071 4.009489 4.961330 5.021286 4.076597 36 H 7.258689 8.306652 9.587196 9.987543 9.142094 37 H 8.387897 9.225673 10.589876 11.211397 10.541476 38 H 10.113562 10.731080 12.117563 12.921192 12.422708 39 H 8.163745 8.243546 9.544658 10.661027 10.607150 40 H 5.881180 6.148855 7.502683 8.499034 8.313960 41 H 2.149371 1.082540 2.147437 3.406409 3.871449 42 H 3.912640 3.407848 2.148999 1.083724 2.163944 43 H 3.413120 3.872418 3.379950 2.163987 1.083938 44 H 2.845476 4.115671 5.076856 5.139532 4.187363 45 H 3.455286 4.438733 5.669750 6.125239 5.455294 46 H 3.358592 3.687530 4.795050 5.524211 5.312301 47 H 4.011465 4.715889 5.643884 5.992190 5.457429 48 H 2.671021 3.158974 3.925013 4.285117 3.935925 31 32 33 34 35 31 C 0.000000 32 H 5.946210 0.000000 33 H 2.912821 4.162291 0.000000 34 H 4.430081 5.247019 5.170045 0.000000 35 H 2.812063 7.063662 4.505961 3.499707 0.000000 36 H 7.778499 9.224513 8.194518 5.278790 5.188274 37 H 9.161165 9.327219 9.274305 5.754609 6.830954 38 H 11.066893 10.233836 11.032433 7.128435 8.952113 39 H 9.443349 8.103120 9.749331 5.014778 8.070375 40 H 7.103154 6.930283 7.698654 2.717510 5.607763 41 H 3.369273 4.921431 4.672854 3.168459 4.495109 42 H 3.388630 7.111358 4.936942 6.929050 6.026955 43 H 2.136636 7.250065 3.782235 6.553414 4.555148 44 H 2.919814 5.169861 2.583172 3.582212 2.488689 45 H 4.140118 4.686012 3.744893 2.450883 3.195720 46 H 4.317571 7.397736 6.335806 2.595525 3.060809 47 H 4.471407 8.579659 6.721651 3.866476 2.512170 48 H 3.143611 7.646997 5.715646 3.690469 2.476045 36 37 38 39 40 36 H 0.000000 37 H 2.232271 0.000000 38 H 4.672462 2.455045 0.000000 39 H 6.326099 4.959375 4.306415 0.000000 40 H 4.797721 4.301273 4.958736 2.472165 0.000000 41 H 8.237588 8.918810 10.222410 7.419402 5.479358 42 H 11.050209 12.294121 13.996210 11.648284 9.526844 43 H 9.632807 11.168123 13.152573 11.559103 9.226497 44 H 5.654383 6.920820 8.891012 8.112063 5.876646 45 H 4.797077 5.593561 7.334594 6.436348 4.342105 46 H 5.854455 6.833382 8.402428 6.359241 4.045499 47 H 5.453739 6.915212 8.807476 7.539997 5.182472 48 H 6.739992 8.084710 9.888226 8.064380 5.692278 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522318 0.000000 44 H 4.585613 6.144827 4.652446 0.000000 45 H 4.487372 7.182136 6.124125 1.771725 0.000000 46 H 3.497347 6.486274 6.158768 4.701618 4.368792 47 H 4.864400 6.910776 6.056792 4.823179 4.895066 48 H 3.481829 5.186802 4.660445 4.424874 4.774764 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403211 0.0702443 0.0646779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6305562641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000563 0.000209 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2071. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3013 2457. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904679 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007877 0.000002630 -0.000063637 2 9 0.000009898 0.000020103 0.000009334 3 9 -0.000000776 -0.000000965 -0.000002835 4 8 -0.000054215 -0.000057355 0.000076859 5 7 -0.000122664 0.000167335 0.000078532 6 7 0.000031267 -0.000063947 -0.000117941 7 7 0.000006673 -0.000008182 -0.000010263 8 7 -0.000000019 0.000027820 0.000025710 9 7 0.030561054 -0.020913673 0.029141602 10 6 0.000003862 -0.000008803 -0.000018979 11 6 -0.000012921 0.000022956 0.000021941 12 6 0.000005428 -0.000052704 -0.000053064 13 6 0.000018702 -0.000020643 0.000000487 14 6 -0.000040099 0.000017742 -0.000093422 15 6 -0.000012739 0.000003905 0.000002372 16 6 -0.000051534 0.000044105 -0.000010892 17 6 0.000051467 -0.000023894 0.000001129 18 6 -0.000076063 0.000024682 -0.000009655 19 6 -0.029725145 0.020346849 -0.028352483 20 6 0.000133486 -0.000082336 0.000115461 21 6 -0.000088332 0.000096485 -0.000228662 22 6 0.000598398 -0.000235342 -0.000198692 23 6 -0.001012317 0.000697770 -0.000984697 24 6 -0.000122763 -0.000091522 0.000661486 25 6 -0.000219451 0.000117911 -0.000070789 26 6 0.000126140 0.000013667 0.000018234 27 6 -0.000029769 -0.000044129 -0.000019116 28 6 -0.000005941 -0.000000694 -0.000000212 29 6 -0.000001817 -0.000001700 -0.000001226 30 6 -0.000005852 -0.000002014 0.000000026 31 6 0.000017280 0.000021618 0.000005815 32 1 -0.000000204 0.000001718 -0.000000078 33 1 -0.000007388 0.000003882 0.000014589 34 1 -0.000006701 0.000001659 0.000014948 35 1 0.000009313 0.000014505 -0.000003989 36 1 0.000007600 0.000000275 -0.000000594 37 1 -0.000018919 0.000014696 -0.000017592 38 1 0.000001642 -0.000004761 0.000023927 39 1 0.000023493 -0.000009126 -0.000005459 40 1 -0.000018073 0.000011305 -0.000015011 41 1 0.000001220 0.000004085 0.000001649 42 1 -0.000003765 -0.000001258 -0.000000794 43 1 -0.000001496 0.000001570 0.000001139 44 1 -0.000072300 -0.000112426 0.000051402 45 1 0.000115257 0.000059113 0.000012648 46 1 -0.000003690 -0.000003601 0.000004646 47 1 -0.000004343 0.000003195 -0.000000922 48 1 0.000004995 -0.000002506 -0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.030561054 RMS 0.005480892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122027 RMS 0.002924061 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 -- RFO/linear search Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315008 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56963 0.00000 0.00000 0.00000 0.00000 2.56963 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66530 -0.00000 0.00000 -0.00000 -0.00000 2.66530 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56764 -0.00000 0.00000 -0.00000 -0.00000 2.56764 R8 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R9 2.73346 0.00000 0.00000 0.00000 0.00000 2.73346 R10 2.50693 0.00000 0.00000 0.00000 0.00000 2.50693 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50102 0.00000 0.00000 0.00000 0.00000 2.50102 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93028 -0.00000 0.00000 -0.00000 -0.00000 2.93028 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06349 R20 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R24 2.83496 0.00000 0.00000 0.00000 0.00000 2.83497 R25 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63707 0.00000 0.00000 0.00000 0.00000 2.63708 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61794 0.00000 0.00000 0.00000 0.00000 2.61794 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85544 -0.00001 0.00000 -0.00001 -0.00001 1.85542 A3 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A4 2.12265 0.00001 0.00000 0.00001 0.00001 2.12266 A5 2.24054 -0.00002 0.00000 -0.00002 -0.00002 2.24052 A6 1.77556 0.00000 0.00000 0.00000 0.00000 1.77556 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02250 0.00000 0.00000 0.00000 0.00000 2.02251 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13634 -0.00001 0.00000 -0.00001 -0.00001 2.13633 A14 2.21418 0.00001 0.00000 0.00001 0.00001 2.21418 A15 1.96460 0.00001 0.00000 0.00001 0.00001 1.96461 A16 1.88024 -0.00001 0.00000 -0.00001 -0.00001 1.88022 A17 1.88299 0.00002 0.00000 0.00002 0.00002 1.88301 A18 1.93321 0.00000 0.00000 0.00000 0.00000 1.93321 A19 1.90877 -0.00001 0.00000 -0.00001 -0.00001 1.90876 A20 1.89198 -0.00000 0.00000 -0.00000 -0.00000 1.89198 A21 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A22 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A23 1.86496 -0.00000 0.00000 -0.00000 -0.00000 1.86495 A24 1.90515 -0.00001 0.00000 -0.00001 -0.00001 1.90514 A25 1.92188 0.00001 0.00000 0.00001 0.00001 1.92189 A26 1.92985 0.00000 0.00000 0.00000 0.00000 1.92985 A27 1.93919 0.00001 0.00000 0.00001 0.00001 1.93919 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88096 0.00000 0.00000 0.00000 0.00000 1.88096 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A32 1.88855 0.00001 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A39 1.98743 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10149 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24941 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09716 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09634 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08073 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10479 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08269 0.00000 0.00000 0.00000 0.00000 2.08269 A81 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A82 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05376 A83 2.15070 0.00000 0.00000 0.00000 0.00000 2.15070 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14152 A85 3.14176 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D2 3.13777 -0.00001 0.00000 -0.00001 -0.00001 3.13776 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12100 -0.00000 0.00000 -0.00000 -0.00000 -3.12100 D5 1.24410 -0.00001 0.00000 -0.00001 -0.00001 1.24408 D6 -0.85636 0.00000 0.00000 0.00000 0.00000 -0.85636 D7 -2.95580 0.00000 0.00000 0.00000 0.00000 -2.95580 D8 0.00861 0.00001 0.00000 0.00001 0.00001 0.00862 D9 3.05261 -0.00004 0.00000 -0.00004 -0.00004 3.05257 D10 -0.01059 -0.00001 0.00000 -0.00001 -0.00001 -0.01060 D11 -3.13438 -0.00001 0.00000 -0.00001 -0.00001 -3.13439 D12 -3.04615 0.00004 0.00000 0.00004 0.00004 -3.04610 D13 0.11324 0.00004 0.00000 0.00004 0.00004 0.11329 D14 -1.40607 0.00009 0.00000 0.00010 0.00010 -1.40597 D15 2.74073 0.00010 0.00000 0.00011 0.00011 2.74084 D16 0.70155 0.00010 0.00000 0.00011 0.00011 0.70165 D17 1.61826 0.00004 0.00000 0.00004 0.00004 1.61831 D18 -0.51812 0.00005 0.00000 0.00005 0.00005 -0.51807 D19 -2.55731 0.00005 0.00000 0.00005 0.00005 -2.55726 D20 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D21 3.12777 -0.00000 0.00000 -0.00000 -0.00000 3.12777 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D24 0.00728 0.00000 0.00000 0.00000 0.00000 0.00729 D25 3.13009 0.00001 0.00000 0.00001 0.00001 3.13010 D26 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D27 3.14076 0.00000 0.00000 0.00001 0.00001 3.14076 D28 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D29 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D30 1.14915 0.00013 0.00000 0.00014 0.00014 1.14929 D31 -3.02049 0.00012 0.00000 0.00013 0.00013 -3.02036 D32 -0.89887 0.00013 0.00000 0.00013 0.00013 -0.89874 D33 -3.02779 0.00012 0.00000 0.00013 0.00013 -3.02767 D34 -0.91425 0.00011 0.00000 0.00012 0.00012 -0.91413 D35 1.20737 0.00011 0.00000 0.00012 0.00012 1.20749 D36 -0.94362 0.00011 0.00000 0.00012 0.00012 -0.94350 D37 1.16993 0.00010 0.00000 0.00011 0.00011 1.17004 D38 -2.99164 0.00011 0.00000 0.00011 0.00011 -2.99153 D39 -1.00579 0.00000 0.00000 0.00000 0.00000 -1.00578 D40 1.13329 0.00001 0.00000 0.00001 0.00001 1.13330 D41 -3.09101 0.00001 0.00000 0.00001 0.00001 -3.09101 D42 -3.11216 0.00001 0.00000 0.00001 0.00001 -3.11215 D43 -0.97308 0.00001 0.00000 0.00001 0.00001 -0.97307 D44 1.08580 0.00001 0.00000 0.00001 0.00001 1.08581 D45 1.05425 0.00000 0.00000 0.00000 0.00000 1.05425 D46 -3.08986 0.00001 0.00000 0.00001 0.00001 -3.08985 D47 -1.03098 0.00000 0.00000 0.00000 0.00000 -1.03097 D48 -0.00199 0.00004 0.00000 0.00005 0.00005 -0.00194 D49 -3.11153 0.00004 0.00000 0.00004 0.00004 -3.11149 D50 2.07687 0.00005 0.00000 0.00006 0.00006 2.07693 D51 -1.03268 0.00005 0.00000 0.00005 0.00005 -1.03262 D52 -2.09947 0.00005 0.00000 0.00005 0.00005 -2.09941 D53 1.07417 0.00004 0.00000 0.00005 0.00005 1.07422 D54 1.01943 0.00000 0.00000 0.00000 0.00000 1.01943 D55 3.11582 -0.00000 0.00000 -0.00000 -0.00000 3.11582 D56 -1.07357 -0.00000 0.00000 -0.00000 -0.00000 -1.07357 D57 -1.12128 0.00001 0.00000 0.00001 0.00001 -1.12127 D58 0.97511 0.00001 0.00000 0.00001 0.00001 0.97512 D59 3.06891 0.00001 0.00000 0.00001 0.00001 3.06893 D60 3.09075 0.00000 0.00000 0.00000 0.00000 3.09075 D61 -1.09605 0.00000 0.00000 0.00000 0.00000 -1.09604 D62 0.99775 0.00000 0.00000 0.00000 0.00000 0.99776 D63 2.27306 0.00002 0.00000 0.00002 0.00002 2.27308 D64 -0.87264 0.00002 0.00000 0.00002 0.00002 -0.87263 D65 -1.86184 0.00002 0.00000 0.00002 0.00002 -1.86182 D66 1.27564 0.00002 0.00000 0.00002 0.00002 1.27566 D67 0.21885 0.00002 0.00000 0.00003 0.00003 0.21887 D68 -2.92686 0.00002 0.00000 0.00002 0.00002 -2.92684 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D71 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13394 -0.00000 0.00000 -0.00000 -0.00000 -0.13394 D75 -0.14242 -0.00000 0.00000 -0.00000 -0.00000 -0.14242 D76 2.99845 -0.00000 0.00000 -0.00000 -0.00000 2.99844 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D80 3.12650 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D82 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11694 -0.00001 0.00000 -0.00001 -0.00001 -3.11695 D102 0.02213 -0.00001 0.00000 -0.00001 -0.00001 0.02213 D103 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00571 D104 3.13337 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D105 0.00039 0.00002 0.00000 0.00002 0.00002 0.00041 D106 3.11678 0.00001 0.00000 0.00001 0.00001 3.11679 D107 -3.11026 0.00002 0.00000 0.00002 0.00002 -3.11024 D108 0.00614 0.00000 0.00000 0.00000 0.00000 0.00615 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00136 0.00000 0.00000 0.00000 0.00000 0.00137 D111 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D113 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13755 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D116 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D117 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D118 3.13368 -0.00001 0.00000 -0.00001 -0.00001 3.13368 D119 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 3.11474 -0.00001 0.00000 -0.00001 -0.00001 3.11473 D122 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.02165 -0.00001 0.00000 -0.00001 -0.00001 -0.02166 D124 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031473 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.245587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898672 8.113772 6.741630 2 9 0 -1.871957 10.891757 2.946305 3 9 0 2.409227 9.397405 -0.037204 4 8 0 1.162040 8.353959 4.470433 5 7 0 1.094441 11.270596 4.969867 6 7 0 2.338732 11.027035 5.458322 7 7 0 2.335346 12.890793 4.151095 8 7 0 -0.469864 7.312992 6.523313 9 7 0 3.588868 3.984902 12.073597 10 6 0 3.034070 12.029465 4.937229 11 6 0 1.117926 12.373369 4.193137 12 6 0 -0.000983 10.352708 5.193134 13 6 0 0.024055 9.147827 4.217372 14 6 0 -1.280020 8.306901 4.407082 15 6 0 -1.282552 7.081710 3.493671 16 6 0 -1.425766 7.885574 5.839506 17 6 0 -2.154705 7.390496 8.103607 18 6 0 -0.859773 7.027878 7.814983 19 6 0 2.826244 4.506906 11.345777 20 6 0 0.082893 6.383928 8.730784 21 6 0 -0.220502 6.222032 10.092380 22 6 0 0.672015 5.607348 10.952301 23 6 0 1.903102 5.138520 10.464953 24 6 0 2.219401 5.297442 9.107051 25 6 0 1.316997 5.912956 8.255837 26 6 0 0.139153 9.638624 2.783682 27 6 0 1.234703 9.280830 1.996014 28 6 0 1.339916 9.760565 0.699394 29 6 0 0.390404 10.598120 0.134116 30 6 0 -0.703627 10.966579 0.909799 31 6 0 -0.806479 10.486226 2.205134 32 1 0 4.089527 12.144164 5.143420 33 1 0 0.232332 12.757187 3.704348 34 1 0 1.000007 7.906637 5.320898 35 1 0 -2.130045 8.946412 4.150654 36 1 0 -2.706603 7.260056 9.023273 37 1 0 -1.161703 6.589551 10.488753 38 1 0 0.427852 5.489728 12.002562 39 1 0 3.169563 4.935411 8.728957 40 1 0 1.559554 6.030179 7.205298 41 1 0 1.999293 8.631352 2.402798 42 1 0 0.508025 10.953028 -0.883068 43 1 0 -1.474140 11.624611 0.524800 44 1 0 -0.931699 10.914530 5.090727 45 1 0 0.070638 9.988327 6.220539 46 1 0 -0.411794 6.454175 3.697983 47 1 0 -2.183974 6.485191 3.650200 48 1 0 -1.250826 7.383254 2.443515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814129 0.000000 3 F 8.704832 5.427978 0.000000 4 O 4.658907 4.238929 4.791977 0.000000 5 N 5.389772 3.610795 5.505294 2.959861 0.000000 6 N 6.128979 4.904939 5.732492 3.083159 1.358738 7 N 7.544915 4.811347 5.454454 4.696966 2.198924 8 N 2.566714 5.250563 7.461523 2.821531 4.530218 9 N 9.357650 12.681984 13.317591 9.098696 10.476950 10 C 7.333891 5.415465 5.662433 4.151114 2.083053 11 C 6.385300 3.562186 5.331004 4.029206 1.349062 12 C 3.975837 2.973106 5.837649 2.422791 1.446485 13 C 3.997935 2.872589 4.883927 1.410417 2.493616 14 C 2.847358 3.027497 5.878045 2.443335 3.839047 15 C 3.771768 3.894029 5.608810 2.923817 5.037461 16 C 1.742227 4.196050 7.178337 2.964876 4.308839 17 C 1.712191 6.239915 9.546201 5.012885 5.952517 18 C 2.547227 6.297468 8.829374 4.127013 5.469396 19 C 8.184272 11.549482 12.396093 8.052313 9.455098 20 C 3.979802 7.589608 9.558790 4.816240 6.248780 21 C 4.688155 8.694828 10.936496 6.169508 7.311444 22 C 6.063144 9.924351 11.753793 7.056813 8.248657 23 C 6.765523 10.192197 11.344142 6.842697 8.273589 24 C 6.302508 9.273099 10.023130 5.653189 7.352578 25 C 4.990820 7.946636 9.061395 4.506860 6.288993 26 C 5.217175 2.375152 3.628886 2.354101 2.890556 27 C 6.400601 3.626220 2.350972 2.643315 3.580872 28 C 7.562154 4.079746 1.348291 4.028761 4.536231 29 C 7.787763 3.621174 2.355146 4.943210 4.932786 30 C 6.853246 2.349031 3.612337 4.794226 4.450800 31 C 5.530425 1.359791 4.068707 3.681468 3.445646 32 H 8.223945 6.475734 6.099751 4.836192 3.124705 33 H 6.370995 2.912472 5.479619 4.565048 2.134180 34 H 4.154646 4.774705 5.737382 0.974496 3.383543 35 H 2.827938 2.302484 6.192458 3.360221 4.058356 36 H 2.443689 7.128494 10.622251 6.073828 6.852917 37 H 4.402413 8.712173 11.464351 6.688280 7.580269 38 H 6.754907 10.792906 12.812171 8.091713 9.128065 39 H 7.132666 9.712572 9.865753 5.818217 7.653200 40 H 4.942887 7.317734 8.032060 3.610742 5.716245 41 H 6.563796 4.515685 2.590076 2.247899 3.791334 42 H 8.820600 4.509120 2.598080 5.986891 5.890805 43 H 7.280403 2.561058 4.511854 5.763213 5.146023 44 H 3.799831 2.341613 6.305484 3.365269 2.060736 45 H 3.549971 3.912859 6.706529 2.631576 2.063145 46 H 4.266452 4.731726 5.529230 2.585113 5.204262 47 H 3.566512 4.473326 6.570802 3.919296 5.948918 48 H 4.660777 3.598360 4.858678 3.297360 5.195590 6 7 8 9 10 6 N 0.000000 7 N 2.276498 0.000000 8 N 4.776665 6.678958 0.000000 9 N 9.742502 11.985501 7.639053 0.000000 10 C 1.326612 1.359451 6.085913 10.768034 0.000000 11 C 2.214424 1.323482 5.792945 11.771728 2.084119 12 C 2.449348 3.603630 3.350984 10.038762 3.476859 13 C 3.229413 4.399574 2.987966 10.054052 4.228738 14 C 4.647537 5.843669 2.474398 10.057893 5.722755 15 C 5.704308 6.875088 3.145264 10.340990 6.722899 16 C 4.917878 6.484513 1.307361 8.900881 6.154355 17 C 6.357116 8.126264 2.311282 7.768366 7.646527 18 C 5.637157 7.616208 1.379032 6.869199 6.961276 19 C 8.798402 11.058660 6.480324 1.176353 9.884411 20 C 6.111976 8.269605 2.457972 5.405700 7.414351 21 C 7.149282 9.289973 3.740403 4.841618 8.419864 22 C 7.895237 10.103051 4.881500 3.521032 9.110653 23 C 7.741495 10.007466 5.088794 2.600072 8.906175 24 C 6.793799 9.068292 4.239138 3.521164 7.960606 25 C 5.918094 8.159420 2.855628 4.842942 7.167509 26 C 3.730889 4.155681 4.445707 11.409103 4.328330 27 C 4.031834 4.345989 5.222487 11.625258 4.409474 28 C 5.024836 4.764813 6.571450 12.953323 5.096794 29 C 5.685694 5.017497 7.235604 14.018417 5.666358 30 C 5.472537 4.841896 6.701856 13.849177 5.596454 31 C 4.557198 4.409055 5.369301 12.608443 4.959410 32 H 2.100577 2.149259 6.784716 10.716883 1.081508 33 H 3.241415 2.154090 6.170811 12.580288 3.146318 34 H 3.398228 5.290877 1.989657 8.226855 4.613277 35 H 5.099898 5.958008 3.324722 10.958813 6.065642 36 H 7.235635 8.992473 3.354938 7.724252 8.508723 37 H 7.566343 9.596922 4.089831 5.644808 8.832701 38 H 8.782955 10.957181 5.844001 3.501652 9.973939 39 H 6.963851 9.216336 4.874750 3.502270 8.044947 40 H 5.350478 7.549704 2.495846 5.656997 6.581016 41 H 3.897530 4.616526 4.981310 10.846225 4.363631 42 H 6.600772 5.695335 8.310271 15.030687 6.435486 43 H 6.263763 5.409752 7.455253 14.743606 6.321186 44 H 3.292947 3.932188 3.903418 10.826622 4.122374 45 H 2.608474 4.223246 2.746130 9.092709 3.820349 46 H 5.619185 7.012998 2.953545 9.604870 6.670351 47 H 6.659769 7.855373 3.446478 10.513361 7.721620 48 H 5.937266 6.790393 4.154466 11.300881 6.794573 11 12 13 14 15 11 C 0.000000 12 C 2.516947 0.000000 13 C 3.406063 1.550637 0.000000 14 C 4.725684 2.537547 1.563253 0.000000 15 C 5.852623 3.902566 2.549471 1.528207 0.000000 16 C 5.414906 2.921396 2.515270 1.500199 2.483878 17 C 7.129580 4.678041 4.789366 3.907578 4.701862 18 C 6.753024 4.320429 4.268271 3.664191 4.342277 19 C 10.768465 8.945480 8.955700 8.913296 9.228617 20 C 7.585178 5.317256 5.292776 4.924404 5.456985 21 C 8.627364 6.411964 6.567785 6.147510 6.738691 22 C 9.574141 7.492621 7.636368 7.344244 7.850174 23 C 9.607040 7.655415 7.657521 7.541135 7.907158 24 C 8.684961 6.767907 6.599543 6.587299 6.852541 25 C 7.634271 5.552352 5.333412 5.223829 5.549942 26 C 3.228528 2.516946 1.519736 2.534357 3.010505 27 C 3.795363 3.591297 2.533335 3.617405 3.662742 28 C 4.368325 4.726768 3.805667 4.766986 4.675637 29 C 4.489594 5.080066 4.348625 5.128181 5.143008 30 C 4.009666 4.383777 3.844141 4.431377 4.701463 31 C 3.349149 3.097546 2.555425 3.134050 3.671199 32 H 3.128255 4.465877 5.134555 6.640694 7.563686 33 H 1.081901 2.837682 3.651583 4.752483 5.877950 34 H 4.608410 2.646047 1.926345 2.488734 3.037982 35 H 4.721775 2.756327 2.164525 1.094200 2.151043 36 H 8.006448 5.617370 5.840964 4.943708 5.712812 37 H 8.847827 6.599409 6.876119 6.320602 7.013415 38 H 10.433016 8.378590 8.611267 8.279167 8.823894 39 H 8.950201 7.204271 6.927703 7.060053 7.199732 40 H 7.035923 5.016805 4.583142 4.590932 4.791602 41 H 4.240851 3.840592 2.731481 3.856983 3.789710 42 H 5.306337 6.126966 5.432078 6.179383 6.111392 43 H 4.553695 5.057793 4.691923 5.110479 5.430364 44 H 2.671113 1.091954 2.190310 2.718167 4.167037 45 H 3.300848 1.092457 2.172852 2.817818 4.208961 46 H 6.133684 4.195569 2.777677 2.165463 1.092594 47 H 6.772589 4.701466 3.505240 2.169937 1.092199 48 H 5.794257 4.235584 2.808132 2.170154 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429528 0.000000 18 C 2.226769 1.375371 0.000000 19 C 7.733951 6.605801 5.692848 0.000000 20 C 3.590331 2.532464 1.463551 4.229347 0.000000 21 C 4.723026 3.010260 2.498918 3.714205 1.404352 22 C 5.977598 4.391471 3.769223 2.450816 2.425960 23 C 6.326329 5.207029 4.269133 1.423719 2.805628 24 C 5.537375 4.951826 3.761005 2.450530 2.426252 25 C 4.153628 3.776111 2.485102 3.715176 1.403710 26 C 3.854895 6.214296 5.755679 10.337527 6.779693 27 C 4.878244 7.236307 6.582022 10.617976 7.421309 28 C 6.130688 8.523612 7.933335 11.964764 8.802556 29 C 6.573268 8.959867 8.561850 12.989901 9.578970 30 C 5.857993 8.163631 7.951057 12.770943 9.098741 31 C 4.511714 6.796560 6.590403 11.510877 7.759119 32 H 7.002755 8.387521 7.603237 9.919316 7.880521 33 H 5.571427 7.338447 7.135475 11.540665 8.118240 34 H 2.480680 4.238169 3.232871 7.154891 3.845394 35 H 2.115090 4.248214 4.326855 9.800194 5.695701 36 H 3.488293 1.080459 2.219157 6.601989 2.938442 37 H 4.833725 2.704900 2.726232 4.579915 2.163737 38 H 6.867258 5.048204 4.643242 2.673872 3.409270 39 H 6.178143 5.896298 4.631341 2.673804 3.409654 40 H 3.770944 4.056247 2.687054 4.590036 2.152388 41 H 4.908990 7.162028 6.327490 9.882902 6.983330 42 H 7.638182 10.027068 9.640216 14.016821 10.652866 43 H 6.498372 8.707997 8.640265 13.647291 9.860389 44 H 3.159010 4.794998 4.746874 9.711098 5.899641 45 H 2.608827 3.904718 3.488865 7.994211 4.392399 46 H 2.768242 4.829488 4.180850 8.530269 5.057542 47 H 2.707215 4.544586 4.403797 9.393497 5.564285 48 H 3.437395 5.731813 5.397395 10.205201 6.504399 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789062 2.428043 1.403281 0.000000 25 C 2.415020 2.789322 2.413186 1.384831 0.000000 26 C 8.075861 9.124773 9.075483 7.947220 6.724017 27 C 8.776389 9.696709 9.451371 8.209985 7.108778 28 C 10.157968 11.082302 10.818809 9.559376 8.479649 29 C 10.894511 11.917224 11.782261 10.580926 9.421872 30 C 10.347170 11.465844 11.491835 10.386441 9.142554 31 C 8.985286 10.124343 10.206096 9.149639 7.876227 32 H 8.839695 9.388954 9.065221 8.129290 7.496800 33 H 9.149878 10.190503 10.321887 9.422604 8.290721 34 H 5.205245 6.091552 5.910952 4.757077 3.562178 35 H 6.809751 8.078570 8.404564 7.536481 6.159260 36 H 2.898480 4.227015 5.275296 5.303244 4.311960 37 H 1.085376 2.131226 3.391031 3.874340 3.404064 38 H 2.146025 1.084664 2.159618 3.410367 3.873971 39 H 3.873868 3.410646 2.158439 1.084818 2.147426 40 H 3.397153 3.873828 3.396827 2.142188 1.084531 41 H 8.358348 9.165166 8.786778 7.490689 6.489473 42 H 11.973869 12.987654 12.827016 11.606763 10.467872 43 H 11.058845 12.228909 12.340251 11.284075 10.009115 44 H 6.895061 8.068217 8.383358 7.590255 6.331690 45 H 5.409334 6.476435 6.700270 5.912153 4.722764 46 H 6.401468 7.383556 7.271972 6.125295 4.904658 47 H 6.739893 7.889738 8.059688 7.111799 5.813445 48 H 7.804815 8.902280 8.906714 7.797166 6.522160 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386521 0.000000 29 C 2.829126 2.432028 1.386582 0.000000 30 C 2.446462 2.789039 2.382185 1.390809 0.000000 31 C 1.395480 2.379735 2.720450 2.394612 1.385356 32 H 5.239423 5.123950 5.743803 6.416143 6.502659 33 H 3.252960 4.001027 4.385913 4.175298 3.448449 34 H 3.190348 3.605321 4.991081 5.875236 5.632353 35 H 2.738071 4.009469 4.961317 5.021293 4.076626 36 H 7.258679 8.306611 9.587170 9.987554 9.142138 37 H 8.387920 9.225636 10.589852 11.211430 10.541563 38 H 10.113577 10.731004 12.117488 12.921187 12.422782 39 H 8.163940 8.243717 9.544821 10.661205 10.607348 40 H 5.881251 6.148894 7.502720 8.499094 8.314044 41 H 2.149370 1.082540 2.147438 3.406409 3.871448 42 H 3.912643 3.407847 2.148999 1.083724 2.163945 43 H 3.413122 3.872417 3.379949 2.163988 1.083938 44 H 2.845544 4.115765 5.076975 5.139656 4.187468 45 H 3.455282 4.438717 5.669742 6.125246 5.455311 46 H 3.358602 3.687497 4.795022 5.524215 5.312337 47 H 4.011473 4.715855 5.643858 5.992199 5.457478 48 H 2.671039 3.158941 3.924985 4.285128 3.935979 31 32 33 34 35 31 C 0.000000 32 H 5.945852 0.000000 33 H 2.912737 4.162293 0.000000 34 H 4.430085 5.247215 5.170145 0.000000 35 H 2.812099 7.063588 4.505777 3.499690 0.000000 36 H 7.778538 9.224704 8.194312 5.278694 5.188317 37 H 9.161255 9.327472 9.274224 5.754514 6.831104 38 H 11.066984 10.234120 11.032431 7.128354 8.952316 39 H 9.443555 8.103613 9.749575 5.014980 8.070616 40 H 7.103246 6.930579 7.698754 2.717563 5.607888 41 H 3.369271 4.921375 4.673190 3.168453 4.495075 42 H 3.388631 7.110874 4.937144 6.929051 6.026963 43 H 2.136637 7.249550 3.782102 6.553418 4.555193 44 H 2.919892 5.169863 2.583099 3.582162 2.488626 45 H 4.140134 4.686074 3.744856 2.450819 3.195781 46 H 4.317616 7.397781 6.335843 2.595512 3.060808 47 H 4.471464 8.579656 6.721563 3.866455 2.512165 48 H 3.143677 7.646902 5.715647 3.690462 2.476048 36 37 38 39 40 36 H 0.000000 37 H 2.232471 0.000000 38 H 4.672797 2.455181 0.000000 39 H 6.326131 4.959126 4.305895 0.000000 40 H 4.797680 4.301071 4.958485 2.472283 0.000000 41 H 8.237512 8.918717 10.222264 7.419555 5.479368 42 H 11.050225 12.294154 13.996197 11.648456 9.526900 43 H 9.632879 11.168250 13.152695 11.559307 9.226593 44 H 5.654236 6.920768 8.891024 8.112147 5.876618 45 H 4.797067 5.593568 7.334629 6.436417 4.342069 46 H 5.854426 6.833392 8.402451 6.359518 4.045645 47 H 5.453757 6.915325 8.807640 7.540289 5.182640 48 H 6.740006 8.084785 9.888315 8.064649 5.692418 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522319 0.000000 44 H 4.585693 6.144959 4.652542 0.000000 45 H 4.487342 7.182143 6.124149 1.771723 0.000000 46 H 3.497277 6.486276 6.158821 4.701575 4.368782 47 H 4.864334 6.910785 6.056867 4.823107 4.895087 48 H 3.481764 5.186810 4.660520 4.424871 4.774786 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772245 1.770133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401679 0.0701933 0.0646256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7522837193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000506 -0.000261 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2905 2764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2387 573. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979312 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006792 -0.000029186 0.000013968 2 9 0.000010632 0.000017937 0.000010813 3 9 -0.000003429 -0.000000239 -0.000000599 4 8 -0.000061826 -0.000063678 0.000088269 5 7 -0.000123466 0.000165242 0.000078376 6 7 0.000033498 -0.000065028 -0.000117118 7 7 0.000002496 -0.000009800 -0.000010163 8 7 0.000011658 0.000020939 0.000001457 9 7 -0.010054844 0.006884847 -0.009594314 10 6 0.000003086 -0.000010949 -0.000017450 11 6 -0.000012636 0.000026172 0.000020150 12 6 0.000007677 -0.000048746 -0.000053481 13 6 0.000028349 -0.000013594 0.000000788 14 6 -0.000042100 0.000023038 -0.000097766 15 6 -0.000014745 -0.000005305 0.000006523 16 6 0.000016636 0.000009260 0.000012987 17 6 -0.000016061 0.000005132 0.000000441 18 6 0.000025498 -0.000011803 0.000002529 19 6 0.009788014 -0.006697576 0.009331087 20 6 -0.000041686 0.000028106 -0.000037286 21 6 0.000031442 -0.000032701 0.000075340 22 6 -0.000193100 0.000078229 0.000065481 23 6 0.000336298 -0.000229947 0.000323084 24 6 0.000042889 0.000030300 -0.000218864 25 6 0.000074437 -0.000036717 0.000023321 26 6 0.000122877 0.000012752 0.000014542 27 6 -0.000028996 -0.000045894 -0.000017450 28 6 -0.000003031 -0.000001665 -0.000001355 29 6 -0.000003258 -0.000001246 -0.000000287 30 6 -0.000004683 -0.000002507 -0.000000273 31 6 0.000016713 0.000022521 0.000006113 32 1 -0.000000503 0.000001461 0.000000043 33 1 -0.000007494 0.000003956 0.000014449 34 1 0.000005510 0.000009574 0.000000430 35 1 0.000009166 0.000014083 -0.000001805 36 1 0.000000672 0.000003134 0.000003284 37 1 0.000009481 -0.000004934 0.000007076 38 1 0.000003806 0.000002022 -0.000007741 39 1 -0.000006045 0.000002463 -0.000000212 40 1 0.000006994 -0.000004303 0.000004226 41 1 0.000001269 0.000004330 0.000000461 42 1 -0.000003869 -0.000001290 -0.000000565 43 1 -0.000001401 0.000001379 0.000001436 44 1 -0.000072467 -0.000112243 0.000051561 45 1 0.000116903 0.000061777 0.000013792 46 1 -0.000004314 -0.000002864 0.000004445 47 1 -0.000003407 0.000002735 -0.000002345 48 1 0.000004151 0.000000823 0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.010054844 RMS 0.001804389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510825 RMS 0.000962813 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 Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316818 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56963 0.00000 0.00000 0.00000 0.00000 2.56964 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66530 0.00000 0.00000 0.00000 0.00000 2.66531 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56764 -0.00000 0.00000 -0.00000 -0.00000 2.56764 R8 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R9 2.73346 -0.00000 0.00000 -0.00001 -0.00001 2.73345 R10 2.50693 0.00000 0.00000 0.00000 0.00000 2.50694 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50102 -0.00000 0.00000 -0.00000 -0.00000 2.50101 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93028 0.00000 0.00000 0.00001 0.00001 2.93029 R19 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R24 2.83497 -0.00000 0.00000 -0.00000 -0.00000 2.83496 R25 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63708 -0.00000 0.00000 -0.00001 -0.00001 2.63707 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61794 -0.00000 0.00000 -0.00000 -0.00000 2.61794 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85542 0.00000 0.00000 0.00000 0.00000 1.85543 A3 1.91513 0.00000 0.00000 0.00001 0.00001 1.91513 A4 2.12266 0.00001 0.00000 0.00003 0.00003 2.12269 A5 2.24052 -0.00002 0.00000 -0.00005 -0.00005 2.24047 A6 1.77556 -0.00000 0.00000 -0.00001 -0.00001 1.77556 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02251 0.00000 0.00000 0.00000 0.00000 2.02251 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A13 2.13633 -0.00001 0.00000 -0.00002 -0.00002 2.13631 A14 2.21418 0.00001 0.00000 0.00002 0.00002 2.21421 A15 1.96461 0.00000 0.00000 0.00001 0.00001 1.96463 A16 1.88022 -0.00001 0.00000 -0.00004 -0.00004 1.88018 A17 1.88301 0.00001 0.00000 0.00005 0.00005 1.88306 A18 1.93321 0.00000 0.00000 0.00000 0.00000 1.93322 A19 1.90876 -0.00001 0.00000 -0.00002 -0.00002 1.90874 A20 1.89198 -0.00000 0.00000 -0.00001 -0.00001 1.89197 A21 1.91503 0.00000 0.00000 0.00000 0.00000 1.91504 A22 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A23 1.86495 -0.00000 0.00000 -0.00001 -0.00001 1.86495 A24 1.90514 -0.00001 0.00000 -0.00002 -0.00002 1.90512 A25 1.92189 0.00001 0.00000 0.00004 0.00004 1.92192 A26 1.92985 -0.00001 0.00000 -0.00002 -0.00002 1.92983 A27 1.93919 0.00000 0.00000 0.00001 0.00001 1.93920 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92624 A29 1.88096 -0.00001 0.00000 -0.00002 -0.00002 1.88094 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90415 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88855 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A39 1.98742 0.00000 0.00000 0.00002 0.00002 1.98744 A40 2.14094 -0.00001 0.00000 -0.00002 -0.00002 2.14092 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.93215 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10149 A44 2.24941 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08857 A47 2.20324 -0.00001 0.00000 -0.00004 -0.00004 2.20320 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07476 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09175 -0.00001 0.00000 -0.00004 -0.00004 2.09171 A66 2.10478 0.00000 0.00000 0.00001 0.00001 2.10479 A67 2.13643 -0.00000 0.00000 -0.00001 -0.00001 2.13642 A68 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 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-0.00002 -0.01061 D11 -3.13439 -0.00001 0.00000 -0.00002 -0.00002 -3.13442 D12 -3.04610 0.00004 0.00000 0.00013 0.00013 -3.04597 D13 0.11329 0.00004 0.00000 0.00013 0.00013 0.11341 D14 -1.40597 0.00009 0.00000 0.00031 0.00031 -1.40566 D15 2.74084 0.00010 0.00000 0.00032 0.00032 2.74116 D16 0.70165 0.00010 0.00000 0.00032 0.00032 0.70198 D17 1.61831 0.00004 0.00000 0.00014 0.00014 1.61844 D18 -0.51807 0.00005 0.00000 0.00015 0.00015 -0.51792 D19 -2.55726 0.00005 0.00000 0.00015 0.00015 -2.55710 D20 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D21 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12775 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D23 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13357 D24 0.00729 0.00000 0.00000 0.00001 0.00001 0.00730 D25 3.13010 0.00001 0.00000 0.00002 0.00002 3.13012 D26 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D27 3.14076 0.00000 0.00000 0.00001 0.00001 3.14078 D28 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D29 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14127 D30 1.14929 0.00013 0.00000 0.00041 0.00041 1.14970 D31 -3.02036 0.00013 0.00000 0.00041 0.00041 -3.01995 D32 -0.89874 0.00012 0.00000 0.00039 0.00039 -0.89835 D33 -3.02767 0.00011 0.00000 0.00037 0.00037 -3.02730 D34 -0.91413 0.00012 0.00000 0.00037 0.00037 -0.91376 D35 1.20749 0.00011 0.00000 0.00035 0.00035 1.20784 D36 -0.94350 0.00011 0.00000 0.00035 0.00035 -0.94315 D37 1.17004 0.00011 0.00000 0.00036 0.00036 1.17039 D38 -2.99153 0.00010 0.00000 0.00034 0.00034 -2.99119 D39 -1.00578 0.00001 0.00000 0.00003 0.00003 -1.00575 D40 1.13330 0.00001 0.00000 0.00004 0.00004 1.13333 D41 -3.09101 0.00001 0.00000 0.00003 0.00003 -3.09098 D42 -3.11215 0.00001 0.00000 0.00004 0.00004 -3.11211 D43 -0.97307 0.00001 0.00000 0.00004 0.00004 -0.97303 D44 1.08581 0.00001 0.00000 0.00004 0.00004 1.08585 D45 1.05425 0.00001 0.00000 0.00002 0.00002 1.05427 D46 -3.08985 0.00001 0.00000 0.00002 0.00002 -3.08983 D47 -1.03097 0.00001 0.00000 0.00002 0.00002 -1.03096 D48 -0.00194 0.00005 0.00000 0.00015 0.00015 -0.00179 D49 -3.11149 0.00004 0.00000 0.00013 0.00013 -3.11136 D50 2.07693 0.00005 0.00000 0.00017 0.00017 2.07710 D51 -1.03262 0.00005 0.00000 0.00015 0.00015 -1.03247 D52 -2.09941 0.00005 0.00000 0.00015 0.00015 -2.09926 D53 1.07422 0.00004 0.00000 0.00014 0.00014 1.07435 D54 1.01943 0.00001 0.00000 0.00002 0.00002 1.01945 D55 3.11582 0.00001 0.00000 0.00002 0.00002 3.11584 D56 -1.07357 0.00001 0.00000 0.00002 0.00002 -1.07355 D57 -1.12127 0.00000 0.00000 0.00000 0.00000 -1.12126 D58 0.97512 0.00000 0.00000 0.00000 0.00000 0.97513 D59 3.06893 0.00000 0.00000 0.00000 0.00000 3.06893 D60 3.09075 0.00000 0.00000 0.00001 0.00001 3.09076 D61 -1.09604 0.00000 0.00000 0.00001 0.00001 -1.09603 D62 0.99776 0.00000 0.00000 0.00001 0.00001 0.99777 D63 2.27308 0.00002 0.00000 0.00006 0.00006 2.27315 D64 -0.87263 0.00001 0.00000 0.00005 0.00005 -0.87258 D65 -1.86182 0.00002 0.00000 0.00008 0.00008 -1.86174 D66 1.27566 0.00002 0.00000 0.00006 0.00006 1.27572 D67 0.21887 0.00002 0.00000 0.00008 0.00008 0.21895 D68 -2.92684 0.00002 0.00000 0.00006 0.00006 -2.92678 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D71 3.11561 0.00000 0.00000 0.00001 0.00001 3.11561 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 0.00000 0.00000 0.00000 0.00000 3.00838 D74 -0.13394 0.00000 0.00000 0.00001 0.00001 -0.13393 D75 -0.14242 0.00000 0.00000 0.00001 0.00001 -0.14241 D76 2.99844 0.00000 0.00000 0.00001 0.00001 2.99845 D77 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D78 -0.01580 0.00000 0.00000 0.00000 0.00000 -0.01580 D79 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D82 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D83 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D85 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D86 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11695 -0.00001 0.00000 -0.00003 -0.00003 -3.11698 D102 0.02213 -0.00001 0.00000 -0.00002 -0.00002 0.02210 D103 -0.00571 -0.00000 0.00000 -0.00001 -0.00001 -0.00572 D104 3.13337 -0.00000 0.00000 -0.00001 -0.00001 3.13336 D105 0.00041 0.00002 0.00000 0.00006 0.00006 0.00047 D106 3.11679 0.00001 0.00000 0.00002 0.00002 3.11682 D107 -3.11024 0.00001 0.00000 0.00005 0.00005 -3.11019 D108 0.00615 0.00000 0.00000 0.00001 0.00001 0.00616 D109 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D110 0.00137 0.00000 0.00000 0.00001 0.00001 0.00137 D111 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D112 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13769 D113 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13755 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00292 0.00000 0.00000 0.00001 0.00001 0.00293 D116 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D117 -0.00260 -0.00000 0.00000 -0.00001 -0.00001 -0.00261 D118 3.13368 -0.00001 0.00000 -0.00002 -0.00002 3.13366 D119 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D120 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00436 D121 3.11473 -0.00001 0.00000 -0.00003 -0.00003 3.11469 D122 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.02166 -0.00001 0.00000 -0.00003 -0.00003 -0.02169 D124 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13837 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031923 0.000006 NO RMS Displacement 0.003168 0.000004 NO Predicted change in Energy=-8.319405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898068 8.113243 6.742256 2 9 0 -1.871426 10.891760 2.947241 3 9 0 2.409009 9.396981 -0.037117 4 8 0 1.162567 8.353625 4.470749 5 7 0 1.094639 11.270517 4.970086 6 7 0 2.339293 11.027138 5.457700 7 7 0 2.334657 12.891133 4.150810 8 7 0 -0.469210 7.312605 6.523793 9 7 0 3.571975 3.996707 12.057112 10 6 0 3.034074 12.029821 4.936346 11 6 0 1.117384 12.373428 4.193528 12 6 0 -0.000427 10.352302 5.193723 13 6 0 0.024541 9.147494 4.217861 14 6 0 -1.279516 8.306546 4.407650 15 6 0 -1.282126 7.081389 3.494198 16 6 0 -1.425159 7.885157 5.840066 17 6 0 -2.154046 7.389969 8.104157 18 6 0 -0.859094 7.027435 7.815450 19 6 0 2.826508 4.506934 11.345632 20 6 0 0.083571 6.383533 8.731173 21 6 0 -0.219907 6.221607 10.092850 22 6 0 0.672482 5.607021 10.952755 23 6 0 1.903810 5.138199 10.465255 24 6 0 2.220200 5.297184 9.107102 25 6 0 1.317765 5.912635 8.256083 26 6 0 0.139468 9.638355 2.784180 27 6 0 1.234840 9.280466 1.996306 28 6 0 1.339874 9.760239 0.699686 29 6 0 0.390360 10.597927 0.134610 30 6 0 -0.703483 10.966493 0.910506 31 6 0 -0.806157 10.486097 2.205838 32 1 0 4.089634 12.144724 5.141892 33 1 0 0.231383 12.757108 3.705365 34 1 0 1.000644 7.906263 5.321205 35 1 0 -2.129559 8.946076 4.151317 36 1 0 -2.705907 7.259469 9.023840 37 1 0 -1.161130 6.589077 10.489191 38 1 0 0.428303 5.489375 12.002995 39 1 0 3.170359 4.935230 8.728966 40 1 0 1.560260 6.029926 7.205544 41 1 0 1.999426 8.630883 2.402927 42 1 0 0.507841 10.952862 -0.882582 43 1 0 -1.473979 11.624646 0.525678 44 1 0 -0.931321 10.913899 5.091717 45 1 0 0.071663 9.987847 6.221069 46 1 0 -0.411361 6.453838 3.698424 47 1 0 -2.183543 6.484872 3.650769 48 1 0 -1.250472 7.382976 2.444054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814175 0.000000 3 F 8.704766 5.427972 0.000000 4 O 4.659000 4.238905 4.791980 0.000000 5 N 5.389868 3.610110 5.505433 2.960103 0.000000 6 N 6.129504 4.904170 5.731953 3.083249 1.358737 7 N 7.544882 4.810115 5.454665 4.697354 2.198921 8 N 2.566729 5.250550 7.461521 2.821596 4.530418 9 N 9.330328 12.655517 13.296083 9.074188 10.453299 10 C 7.334248 5.414392 5.661969 4.151353 2.083048 11 C 6.385064 3.561116 5.331593 4.029604 1.349063 12 C 3.975885 2.972933 5.837783 2.422799 1.446479 13 C 3.997986 2.872565 4.883930 1.410419 2.493627 14 C 2.847360 3.027619 5.877944 2.443352 3.839019 15 C 3.771720 3.894273 5.608621 2.923827 5.037465 16 C 1.742249 4.196099 7.178282 2.964931 4.308933 17 C 1.712153 6.239887 9.546199 5.013003 5.952731 18 C 2.547183 6.297402 8.829386 4.127096 5.469636 19 C 8.183356 11.548573 12.395719 8.051692 9.454788 20 C 3.979681 7.589465 9.558841 4.816296 6.249052 21 C 4.687997 8.694686 10.936656 6.169664 7.311788 22 C 6.062861 9.924121 11.754004 7.056941 8.248984 23 C 6.765326 10.191977 11.344262 6.842697 8.273873 24 C 6.302329 9.272786 10.023010 5.652980 7.352720 25 C 4.990751 7.946472 9.061382 4.506803 6.289234 26 C 5.217179 2.375143 3.628883 2.354098 2.890413 27 C 6.400576 3.626214 2.350970 2.643317 3.580967 28 C 7.562103 4.079742 1.348289 4.028762 4.536231 29 C 7.787709 3.621175 2.355145 4.943208 4.932567 30 C 6.853214 2.349035 3.612335 4.794221 4.450377 31 C 5.530427 1.359793 4.068700 3.681459 3.445201 32 H 8.224475 6.474615 6.098912 4.836381 3.124700 33 H 6.370373 2.911370 5.480756 4.565477 2.134170 34 H 4.154778 4.774692 5.737365 0.974488 3.383833 35 H 2.827929 2.302632 6.192326 3.360228 4.058184 36 H 2.443662 7.128461 10.622254 6.073953 6.853144 37 H 4.402222 8.711981 11.464440 6.688411 7.580561 38 H 6.754613 10.792645 12.812372 8.091835 9.128385 39 H 7.132502 9.712270 9.865652 5.817995 7.653343 40 H 4.942826 7.317584 8.032034 3.610656 5.716456 41 H 6.563778 4.515677 2.590073 2.247909 3.791651 42 H 8.820533 4.509123 2.598079 5.986890 5.890582 43 H 7.280372 2.561065 4.511854 5.763206 5.145480 44 H 3.799480 2.341594 6.305853 3.365259 2.060700 45 H 3.550363 3.912876 6.706504 2.631420 2.063173 46 H 4.266410 4.731936 5.529091 2.585136 5.204379 47 H 3.566431 4.473592 6.570572 3.919318 5.948905 48 H 4.660730 3.598659 4.858419 3.297334 5.195513 6 7 8 9 10 6 N 0.000000 7 N 2.276502 0.000000 8 N 4.777237 6.679273 0.000000 9 N 9.721044 11.964589 7.612094 0.000000 10 C 1.326614 1.359452 6.086469 10.748282 0.000000 11 C 2.214428 1.323480 5.793042 11.748635 2.084117 12 C 2.449362 3.603602 3.350910 10.013079 3.476853 13 C 3.229294 4.399542 2.987963 10.028397 4.228630 14 C 4.647580 5.843514 2.474384 10.031249 5.722705 15 C 5.704293 6.874983 3.145273 10.315089 6.722823 16 C 4.918266 6.484566 1.307340 8.873728 6.154649 17 C 6.357894 8.126513 2.311322 7.741279 7.647210 18 C 5.637933 7.616600 1.379025 6.841884 6.962030 19 C 8.798760 11.059031 6.479482 1.149894 9.885133 20 C 6.112852 8.270185 2.457899 5.378454 7.415304 21 C 7.150332 9.290652 3.740401 4.815275 8.421002 22 C 7.896300 10.103839 4.881412 3.495680 9.111896 23 C 7.742406 10.008288 5.088653 2.572895 8.907344 24 C 6.794460 9.068957 4.238907 3.495869 7.961532 25 C 5.918834 8.160072 2.855525 4.816645 7.168426 26 C 3.730370 4.155370 4.445706 11.384093 4.327779 27 C 4.031368 4.346079 5.222489 11.601729 4.409085 28 C 5.024199 4.764699 6.571447 12.930263 5.096137 29 C 5.684880 5.016867 7.235597 13.994458 5.665352 30 C 5.471667 4.840879 6.701848 13.824048 5.595300 31 C 4.556446 4.408156 5.369294 12.582839 4.958441 32 H 2.100578 2.149258 6.785431 10.699459 1.081508 33 H 3.241414 2.154101 6.170654 12.556108 3.146321 34 H 3.398598 5.291347 1.989753 8.201757 4.613749 35 H 5.099813 5.957575 3.324700 10.931850 6.065382 36 H 7.236486 8.992739 3.354978 7.697932 8.509480 37 H 7.567381 9.597475 4.089821 5.619701 8.833771 38 H 8.784052 10.957965 5.843916 3.480468 9.975219 39 H 6.964423 9.217066 4.874542 3.481189 8.045854 40 H 5.351072 7.550314 2.495756 5.631935 6.581802 41 H 3.897331 4.617057 4.981320 10.823668 4.363656 42 H 6.599918 5.694663 8.310263 15.007088 6.434409 43 H 6.262819 5.408446 7.455242 14.718053 6.319866 44 H 3.292975 3.932096 3.903038 10.800183 4.122351 45 H 2.608640 4.223291 2.746107 9.066716 3.820477 46 H 5.619273 7.013134 2.953564 9.579777 6.670462 47 H 6.659822 7.855212 3.446498 10.487305 7.721573 48 H 5.937036 6.790138 4.154466 11.275358 6.794264 11 12 13 14 15 11 C 0.000000 12 C 2.516911 0.000000 13 C 3.406104 1.550642 0.000000 14 C 4.725516 2.537537 1.563259 0.000000 15 C 5.852554 3.902565 2.549482 1.528206 0.000000 16 C 5.414811 2.921373 2.515288 1.500199 2.483868 17 C 7.129525 4.678046 4.789408 3.907567 4.701828 18 C 6.753105 4.320359 4.268268 3.664148 4.342245 19 C 10.768260 8.944600 8.954939 8.912468 9.227877 20 C 7.585369 5.317117 5.292726 4.924311 5.456926 21 C 8.627587 6.411884 6.567805 6.147458 6.738676 22 C 9.574411 7.492459 7.636332 7.344122 7.850117 23 C 9.607370 7.655196 7.657417 7.540993 7.907074 24 C 8.685196 6.767564 6.599279 6.587042 6.852326 25 C 7.634550 5.552145 5.333289 5.223707 5.549862 26 C 3.228499 2.516981 1.519735 2.534342 3.010504 27 C 3.795786 3.591405 2.533339 3.617331 3.662613 28 C 4.368660 4.726872 3.805669 4.766910 4.675513 29 C 4.489519 5.080126 4.348623 5.128137 5.142965 30 C 4.009146 4.383773 3.844135 4.431382 4.701524 31 C 3.348573 3.097510 2.555417 3.134085 3.671302 32 H 3.128254 4.465877 5.134413 6.640670 7.563601 33 H 1.081902 2.837611 3.651677 4.752212 5.877847 34 H 4.608779 2.646035 1.926344 2.488763 3.037995 35 H 4.721351 2.756318 2.164520 1.094202 2.151048 36 H 8.006375 5.617387 5.841012 4.943700 5.712776 37 H 8.847922 6.599324 6.876111 6.320511 7.013341 38 H 10.433254 8.378427 8.611223 8.279031 8.823815 39 H 8.950514 7.203922 6.927439 7.059811 7.199543 40 H 7.036220 5.016582 4.583002 4.590810 4.791537 41 H 4.241567 3.840734 2.731491 3.856887 3.789510 42 H 5.306264 6.127030 5.432076 6.179335 6.111340 43 H 4.552906 5.057753 4.691914 5.110510 5.430479 44 H 2.670985 1.091953 2.190316 2.717991 4.166925 45 H 3.300826 1.092457 2.172844 2.817968 4.209046 46 H 6.133819 4.195570 2.777699 2.165462 1.092594 47 H 6.772429 4.701459 3.505251 2.169938 1.092199 48 H 5.794136 4.235587 2.808127 2.170147 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226715 1.375385 0.000000 19 C 7.733067 6.604920 5.691992 0.000000 20 C 3.590215 2.532389 1.463481 4.228561 0.000000 21 C 4.722945 3.010127 2.498894 3.713517 1.404452 22 C 5.977423 4.391204 3.769083 2.450382 2.425946 23 C 6.326151 5.206865 4.268995 1.423001 2.805560 24 C 5.537126 4.951734 3.760875 2.450127 2.426243 25 C 4.153506 3.776118 2.485086 3.714514 1.403812 26 C 3.854893 6.214306 5.755668 10.336834 6.779655 27 C 4.878213 7.236322 6.582032 10.617434 7.421325 28 C 6.130648 8.523605 7.933334 11.964258 8.802569 29 C 6.573239 8.959837 8.561826 12.989305 9.578942 30 C 5.857987 8.163594 7.951016 12.770223 9.098671 31 C 4.511726 6.796542 6.590364 11.510104 7.759037 32 H 7.003163 8.388459 7.604240 9.920571 7.881802 33 H 5.571084 7.337970 7.135201 11.540092 8.118069 34 H 2.480763 4.238331 3.232990 7.154225 3.845466 35 H 2.115089 4.248177 4.326793 9.799324 5.695582 36 H 3.488297 1.080462 2.219181 6.601120 2.938385 37 H 4.833622 2.704755 2.726220 4.579309 2.163830 38 H 6.867080 5.047942 4.643119 2.673706 3.409278 39 H 6.177912 5.896221 4.631234 2.673689 3.409669 40 H 3.770827 4.056265 2.687058 4.589468 2.152485 41 H 4.908953 7.162068 6.327526 9.882459 6.983393 42 H 7.638147 10.027029 9.640189 14.016256 10.652842 43 H 6.498375 8.707946 8.640209 13.646517 9.860293 44 H 3.158667 4.794573 4.746424 9.709888 5.899140 45 H 2.609011 3.904967 3.488897 7.993168 4.392248 46 H 2.768230 4.829470 4.180836 8.529597 5.057516 47 H 2.707207 4.544528 4.403761 9.392751 5.564223 48 H 3.437383 5.731776 5.397359 10.204484 6.504339 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789333 2.428552 1.403552 0.000000 25 C 2.415287 2.789593 2.413222 1.384703 0.000000 26 C 8.075889 9.124767 9.075419 7.946984 6.723920 27 C 8.776499 9.696825 9.451401 8.209804 7.108725 28 C 10.158069 11.082421 10.818855 9.559209 8.479604 29 C 10.894548 11.917257 11.782250 10.580728 9.421803 30 C 10.347137 11.465775 11.491746 10.386201 9.142452 31 C 8.985240 10.124244 10.205975 9.149377 7.876108 32 H 8.841236 9.390667 9.066831 8.130589 7.498025 33 H 9.149667 10.190337 10.321865 9.422559 8.290722 34 H 5.205421 6.091679 5.910934 4.756850 3.562110 35 H 6.809649 8.078384 8.404392 7.536220 6.159132 36 H 2.898299 4.226678 5.275126 5.303208 4.312000 37 H 1.085367 2.131070 3.391088 3.874603 3.404301 38 H 2.145924 1.084651 2.159882 3.410869 3.874227 39 H 3.874125 3.411148 2.158713 1.084804 2.147334 40 H 3.397392 3.874092 3.396899 2.142044 1.084525 41 H 8.358527 9.165374 8.786872 7.490544 6.489450 42 H 11.973909 12.987699 12.827020 11.606578 10.467811 43 H 11.058766 12.228779 12.340123 11.283819 10.008999 44 H 6.894567 8.067645 8.382815 7.589656 6.331211 45 H 5.409276 6.476224 6.699923 5.911659 4.722436 46 H 6.401506 7.383572 7.271928 6.125093 4.904594 47 H 6.739851 7.889645 8.059603 7.111619 5.813392 48 H 7.804802 8.902234 8.906638 7.796942 6.522073 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386521 0.000000 29 C 2.829125 2.432029 1.386582 0.000000 30 C 2.446461 2.789040 2.382185 1.390809 0.000000 31 C 1.395477 2.379731 2.720444 2.394608 1.385354 32 H 5.238750 5.123332 5.742834 6.414833 6.501294 33 H 3.253252 4.001856 4.386808 4.175839 3.448407 34 H 3.190339 3.605306 4.991067 5.875226 5.632347 35 H 2.738028 4.009372 4.961208 5.021210 4.076596 36 H 7.258693 8.306632 9.587166 9.987522 9.142096 37 H 8.387900 9.225689 10.589887 11.211395 10.541462 38 H 10.113556 10.731108 12.117592 12.921196 12.422684 39 H 8.163711 8.243544 9.544670 10.661027 10.607125 40 H 5.881145 6.148826 7.502666 8.499024 8.313948 41 H 2.149372 1.082540 2.147437 3.406409 3.871449 42 H 3.912642 3.407849 2.149000 1.083724 2.163944 43 H 3.413121 3.872419 3.379950 2.163988 1.083938 44 H 2.845757 4.116057 5.077322 5.139999 4.187744 45 H 3.455278 4.438691 5.669730 6.125255 5.455334 46 H 3.358631 3.687412 4.794950 5.524220 5.312427 47 H 4.011460 4.715711 5.643703 5.992126 5.457522 48 H 2.671022 3.158753 3.924805 4.285064 3.936060 31 32 33 34 35 31 C 0.000000 32 H 5.944765 0.000000 33 H 2.912484 4.162298 0.000000 34 H 4.430078 5.247720 5.170435 0.000000 35 H 2.812107 7.063352 4.505206 3.499718 0.000000 36 H 7.778518 9.225758 8.193771 5.278861 5.188285 37 H 9.161153 9.328952 9.273834 5.754679 6.830955 38 H 11.066861 10.235905 11.032197 7.128480 8.952111 39 H 9.443306 8.104874 9.749663 5.014732 8.070371 40 H 7.103130 6.931605 7.698840 2.717451 5.607762 41 H 3.369268 4.921176 4.674191 3.168436 4.494968 42 H 3.388627 7.109434 4.937711 6.929040 6.026874 43 H 2.136636 7.248013 3.781685 6.553412 4.555193 44 H 2.920099 5.169858 2.582880 3.582043 2.488464 45 H 4.140157 4.686239 3.744740 2.450663 3.196019 46 H 4.317730 7.397888 6.335959 2.595519 3.060812 47 H 4.471557 8.579634 6.721294 3.866491 2.512168 48 H 3.143808 7.646523 5.715601 3.690441 2.476050 36 37 38 39 40 36 H 0.000000 37 H 2.232267 0.000000 38 H 4.672458 2.455044 0.000000 39 H 6.326100 4.959375 4.306415 0.000000 40 H 4.797724 4.301273 4.958735 2.472164 0.000000 41 H 8.237562 8.918843 10.222465 7.419414 5.479322 42 H 11.050182 12.294117 13.996217 11.648294 9.526839 43 H 9.632818 11.168099 13.152529 11.559070 9.226489 44 H 5.653813 6.920233 8.890433 8.111587 5.876175 45 H 4.797340 5.593594 7.334447 6.435869 4.341687 46 H 5.854404 6.833372 8.402448 6.359343 4.045600 47 H 5.453692 6.915216 8.807521 7.540142 5.182611 48 H 6.739965 8.084708 9.888244 8.064449 5.692341 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954920 2.522320 0.000000 44 H 4.585961 6.145319 4.652779 0.000000 45 H 4.487296 7.182155 6.124181 1.771718 0.000000 46 H 3.497103 6.486275 6.158955 4.701465 4.368783 47 H 4.864124 6.910698 6.056975 4.822932 4.895225 48 H 3.481495 5.186738 4.660675 4.424861 4.774854 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403349 0.0702404 0.0646773 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6397178508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000567 0.000210 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2203 1151. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904757 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007750 0.000002920 -0.000063533 2 9 0.000010200 0.000020568 0.000009569 3 9 -0.000000756 -0.000000921 -0.000002818 4 8 -0.000054467 -0.000057383 0.000077981 5 7 -0.000123025 0.000167102 0.000076420 6 7 0.000031268 -0.000064039 -0.000118255 7 7 0.000006668 -0.000008155 -0.000010111 8 7 -0.000000075 0.000027560 0.000025602 9 7 0.030559564 -0.020914641 0.029142442 10 6 0.000003822 -0.000008725 -0.000018959 11 6 -0.000013310 0.000023957 0.000023061 12 6 0.000004736 -0.000052480 -0.000052317 13 6 0.000018572 -0.000020503 0.000000267 14 6 -0.000040392 0.000017784 -0.000094332 15 6 -0.000012422 0.000003815 0.000002508 16 6 -0.000051740 0.000044231 -0.000010856 17 6 0.000051462 -0.000023937 0.000001126 18 6 -0.000076056 0.000024716 -0.000009646 19 6 -0.029723682 0.020347772 -0.028353317 20 6 0.000133485 -0.000082357 0.000115461 21 6 -0.000088289 0.000096539 -0.000228651 22 6 0.000598414 -0.000235352 -0.000198678 23 6 -0.001012253 0.000697821 -0.000984720 24 6 -0.000122786 -0.000091547 0.000661472 25 6 -0.000219473 0.000117828 -0.000070821 26 6 0.000127551 0.000014192 0.000018553 27 6 -0.000030335 -0.000045015 -0.000019441 28 6 -0.000006003 -0.000000769 -0.000000246 29 6 -0.000001853 -0.000001761 -0.000001250 30 6 -0.000005926 -0.000002072 0.000000009 31 6 0.000017621 0.000022026 0.000005902 32 1 -0.000000206 0.000001711 -0.000000091 33 1 -0.000007380 0.000003472 0.000014221 34 1 -0.000006797 0.000001502 0.000014843 35 1 0.000009292 0.000014347 -0.000004446 36 1 0.000007594 0.000000240 -0.000000603 37 1 -0.000018893 0.000014730 -0.000017587 38 1 0.000001652 -0.000004763 0.000023925 39 1 0.000023504 -0.000009122 -0.000005461 40 1 -0.000018064 0.000011323 -0.000015013 41 1 0.000001204 0.000004055 0.000001614 42 1 -0.000003794 -0.000001284 -0.000000805 43 1 -0.000001494 0.000001585 0.000001148 44 1 -0.000072974 -0.000113508 0.000052390 45 1 0.000116617 0.000059464 0.000012628 46 1 -0.000003651 -0.000003567 0.000004598 47 1 -0.000004297 0.000003145 -0.000000854 48 1 0.000004920 -0.000002508 -0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.030559564 RMS 0.005480891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047122006 RMS 0.002924062 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 -- RFO/linear search Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315014 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56964 0.00000 0.00000 0.00000 0.00000 2.56964 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66531 -0.00000 0.00000 -0.00000 -0.00000 2.66531 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56764 -0.00000 0.00000 -0.00000 -0.00000 2.56764 R8 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R9 2.73345 0.00000 0.00000 0.00000 0.00000 2.73345 R10 2.50694 0.00000 0.00000 0.00000 0.00000 2.50694 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50101 0.00000 0.00000 0.00000 0.00000 2.50102 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93029 -0.00000 0.00000 -0.00000 -0.00000 2.93029 R19 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R24 2.83496 0.00000 0.00000 0.00000 0.00000 2.83497 R25 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63707 0.00000 0.00000 0.00000 0.00000 2.63707 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61794 0.00000 0.00000 0.00000 0.00000 2.61794 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85543 -0.00001 0.00000 -0.00001 -0.00001 1.85541 A3 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A4 2.12269 0.00001 0.00000 0.00001 0.00001 2.12270 A5 2.24047 -0.00002 0.00000 -0.00002 -0.00002 2.24045 A6 1.77556 0.00000 0.00000 0.00000 0.00000 1.77556 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02251 0.00000 0.00000 0.00000 0.00000 2.02251 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93252 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13631 -0.00001 0.00000 -0.00001 -0.00001 2.13630 A14 2.21421 0.00001 0.00000 0.00001 0.00001 2.21421 A15 1.96463 0.00001 0.00000 0.00001 0.00001 1.96464 A16 1.88018 -0.00001 0.00000 -0.00001 -0.00001 1.88017 A17 1.88306 0.00002 0.00000 0.00002 0.00002 1.88307 A18 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A19 1.90874 -0.00001 0.00000 -0.00001 -0.00001 1.90873 A20 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A21 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A22 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A23 1.86495 -0.00000 0.00000 -0.00000 -0.00000 1.86495 A24 1.90512 -0.00001 0.00000 -0.00001 -0.00001 1.90511 A25 1.92192 0.00001 0.00000 0.00001 0.00001 1.92193 A26 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A27 1.93920 0.00001 0.00000 0.00001 0.00001 1.93920 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92623 A29 1.88094 0.00000 0.00000 0.00000 0.00000 1.88094 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A32 1.88855 0.00001 0.00000 0.00001 0.00001 1.88855 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14094 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93215 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10479 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04155 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08269 0.00000 0.00000 0.00000 0.00000 2.08269 A81 2.07845 -0.00000 0.00000 -0.00000 -0.00000 2.07845 A82 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 A83 2.15070 0.00000 0.00000 0.00000 0.00000 2.15070 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D2 3.13775 -0.00001 0.00000 -0.00001 -0.00001 3.13775 D3 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12100 0.00000 0.00000 0.00000 0.00000 -3.12100 D5 1.24405 -0.00001 0.00000 -0.00001 -0.00001 1.24403 D6 -0.85638 0.00000 0.00000 0.00000 0.00000 -0.85638 D7 -2.95580 0.00000 0.00000 0.00000 0.00000 -2.95580 D8 0.00864 0.00001 0.00000 0.00001 0.00001 0.00864 D9 3.05244 -0.00004 0.00000 -0.00004 -0.00004 3.05240 D10 -0.01061 -0.00001 0.00000 -0.00001 -0.00001 -0.01062 D11 -3.13442 -0.00001 0.00000 -0.00001 -0.00001 -3.13442 D12 -3.04597 0.00004 0.00000 0.00004 0.00004 -3.04593 D13 0.11341 0.00004 0.00000 0.00004 0.00004 0.11346 D14 -1.40566 0.00009 0.00000 0.00010 0.00010 -1.40556 D15 2.74116 0.00010 0.00000 0.00011 0.00011 2.74127 D16 0.70198 0.00010 0.00000 0.00011 0.00011 0.70208 D17 1.61844 0.00004 0.00000 0.00005 0.00005 1.61849 D18 -0.51792 0.00005 0.00000 0.00005 0.00005 -0.51787 D19 -2.55710 0.00005 0.00000 0.00005 0.00005 -2.55705 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.12775 -0.00000 0.00000 -0.00000 -0.00000 3.12775 D22 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D24 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D25 3.13012 0.00001 0.00000 0.00001 0.00001 3.13012 D26 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D27 3.14078 0.00000 0.00000 0.00001 0.00001 3.14078 D28 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 1.14970 0.00013 0.00000 0.00014 0.00014 1.14984 D31 -3.01995 0.00012 0.00000 0.00013 0.00013 -3.01982 D32 -0.89835 0.00013 0.00000 0.00013 0.00013 -0.89821 D33 -3.02730 0.00012 0.00000 0.00013 0.00013 -3.02717 D34 -0.91376 0.00011 0.00000 0.00012 0.00012 -0.91364 D35 1.20784 0.00011 0.00000 0.00012 0.00012 1.20796 D36 -0.94315 0.00011 0.00000 0.00012 0.00012 -0.94303 D37 1.17039 0.00010 0.00000 0.00011 0.00011 1.17050 D38 -2.99119 0.00011 0.00000 0.00011 0.00011 -2.99108 D39 -1.00575 0.00000 0.00000 0.00001 0.00001 -1.00574 D40 1.13333 0.00001 0.00000 0.00001 0.00001 1.13334 D41 -3.09098 0.00001 0.00000 0.00001 0.00001 -3.09097 D42 -3.11211 0.00001 0.00000 0.00001 0.00001 -3.11210 D43 -0.97303 0.00001 0.00000 0.00001 0.00001 -0.97301 D44 1.08585 0.00001 0.00000 0.00001 0.00001 1.08586 D45 1.05427 0.00000 0.00000 0.00000 0.00000 1.05427 D46 -3.08983 0.00001 0.00000 0.00001 0.00001 -3.08982 D47 -1.03096 0.00000 0.00000 0.00000 0.00000 -1.03095 D48 -0.00179 0.00005 0.00000 0.00005 0.00005 -0.00174 D49 -3.11136 0.00004 0.00000 0.00004 0.00004 -3.11131 D50 2.07710 0.00005 0.00000 0.00006 0.00006 2.07715 D51 -1.03247 0.00005 0.00000 0.00005 0.00005 -1.03242 D52 -2.09926 0.00005 0.00000 0.00005 0.00005 -2.09921 D53 1.07435 0.00004 0.00000 0.00005 0.00005 1.07440 D54 1.01945 0.00000 0.00000 0.00000 0.00000 1.01945 D55 3.11584 -0.00000 0.00000 -0.00000 -0.00000 3.11584 D56 -1.07355 -0.00000 0.00000 -0.00000 -0.00000 -1.07355 D57 -1.12126 0.00001 0.00000 0.00001 0.00001 -1.12125 D58 0.97513 0.00001 0.00000 0.00001 0.00001 0.97514 D59 3.06893 0.00001 0.00000 0.00001 0.00001 3.06894 D60 3.09076 0.00000 0.00000 0.00000 0.00000 3.09076 D61 -1.09603 0.00000 0.00000 0.00000 0.00000 -1.09603 D62 0.99777 0.00000 0.00000 0.00000 0.00000 0.99777 D63 2.27315 0.00002 0.00000 0.00002 0.00002 2.27317 D64 -0.87258 0.00002 0.00000 0.00002 0.00002 -0.87256 D65 -1.86174 0.00002 0.00000 0.00002 0.00002 -1.86172 D66 1.27572 0.00002 0.00000 0.00002 0.00002 1.27574 D67 0.21895 0.00002 0.00000 0.00003 0.00003 0.21898 D68 -2.92678 0.00002 0.00000 0.00002 0.00002 -2.92676 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.11561 0.00000 0.00000 0.00000 0.00000 3.11561 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13394 D75 -0.14241 -0.00000 0.00000 -0.00000 -0.00000 -0.14241 D76 2.99845 -0.00000 0.00000 -0.00000 -0.00000 2.99845 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D82 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11698 -0.00001 0.00000 -0.00001 -0.00001 -3.11699 D102 0.02210 -0.00001 0.00000 -0.00001 -0.00001 0.02210 D103 -0.00572 -0.00000 0.00000 -0.00001 -0.00001 -0.00573 D104 3.13336 -0.00000 0.00000 -0.00000 -0.00000 3.13336 D105 0.00047 0.00002 0.00000 0.00002 0.00002 0.00049 D106 3.11682 0.00001 0.00000 0.00001 0.00001 3.11683 D107 -3.11019 0.00002 0.00000 0.00002 0.00002 -3.11018 D108 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D109 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D110 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D111 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D113 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13754 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D116 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D117 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D118 3.13366 -0.00001 0.00000 -0.00001 -0.00001 3.13365 D119 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 3.11469 -0.00001 0.00000 -0.00001 -0.00001 3.11468 D122 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.02169 -0.00001 0.00000 -0.00001 -0.00001 -0.02170 D124 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031469 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.238459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898637 8.113751 6.741617 2 9 0 -1.871330 10.892305 2.946690 3 9 0 2.409161 9.396895 -0.037275 4 8 0 1.162192 8.353773 4.470491 5 7 0 1.094362 11.270774 4.969740 6 7 0 2.339045 11.027353 5.457257 7 7 0 2.334351 12.891409 4.150452 8 7 0 -0.469826 7.312955 6.523382 9 7 0 3.588628 3.984672 12.073758 10 6 0 3.033806 12.030052 4.935902 11 6 0 1.117072 12.373717 4.193227 12 6 0 -0.000702 10.352551 5.193357 13 6 0 0.024269 9.147751 4.217486 14 6 0 -1.279880 8.306925 4.407142 15 6 0 -1.282513 7.081761 3.493698 16 6 0 -1.425691 7.885571 5.839553 17 6 0 -2.154738 7.390421 8.103602 18 6 0 -0.859796 7.027800 7.815024 19 6 0 2.826041 4.506701 11.345916 20 6 0 0.082822 6.383815 8.730849 21 6 0 -0.220639 6.221875 10.092426 22 6 0 0.671834 5.607161 10.952370 23 6 0 1.902944 5.138344 10.465067 24 6 0 2.219308 5.297308 9.107186 25 6 0 1.316948 5.912854 8.255947 26 6 0 0.139393 9.638601 2.783816 27 6 0 1.234787 9.280558 1.996043 28 6 0 1.340008 9.760307 0.699429 29 6 0 0.390662 10.598123 0.134260 30 6 0 -0.703199 10.966849 0.910056 31 6 0 -0.806059 10.486474 2.205381 32 1 0 4.089381 12.144932 5.141384 33 1 0 0.231040 12.757423 3.705140 34 1 0 1.000125 7.906428 5.320937 35 1 0 -2.129840 8.946530 4.150716 36 1 0 -2.706678 7.259961 9.023240 37 1 0 -1.161859 6.589383 10.488765 38 1 0 0.427620 5.489508 12.002615 39 1 0 3.169487 4.935286 8.729126 40 1 0 1.559557 6.030109 7.205424 41 1 0 1.999247 8.630871 2.402738 42 1 0 0.508286 10.953035 -0.882923 43 1 0 -1.473565 11.625111 0.525155 44 1 0 -0.931589 10.914157 5.091342 45 1 0 0.071362 9.988077 6.220697 46 1 0 -0.411828 6.454129 3.698017 47 1 0 -2.184003 6.485332 3.650185 48 1 0 -1.250725 7.383332 2.443551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814270 0.000000 3 F 8.704742 5.427974 0.000000 4 O 4.658965 4.238912 4.791971 0.000000 5 N 5.389840 3.609890 5.505481 2.960193 0.000000 6 N 6.129598 4.903922 5.731770 3.083297 1.358736 7 N 7.544820 4.809700 5.454749 4.697502 2.198923 8 N 2.566715 5.250590 7.461473 2.821551 4.530433 9 N 9.357650 12.681873 13.317672 9.098698 10.477390 10 C 7.334296 5.414037 5.661818 4.151454 2.083049 11 C 6.384945 3.560757 5.331802 4.029747 1.349063 12 C 3.975847 2.972894 5.837827 2.422802 1.446480 13 C 3.997970 2.872576 4.883930 1.410419 2.493635 14 C 2.847360 3.027693 5.877916 2.443343 3.839003 15 C 3.771715 3.894377 5.608571 2.923820 5.037466 16 C 1.742226 4.196153 7.178251 2.964909 4.308926 17 C 1.712190 6.239973 9.546150 5.012940 5.952720 18 C 2.547227 6.297483 8.829342 4.127051 5.469662 19 C 8.184273 11.549383 12.396161 8.052318 9.455528 20 C 3.979802 7.589578 9.558792 4.816267 6.249122 21 C 4.688154 8.694783 10.936518 6.169552 7.311807 22 C 6.063143 9.924282 11.753837 7.056847 8.249055 23 C 6.765523 10.192115 11.344192 6.842707 8.274003 24 C 6.302510 9.273027 10.023164 5.653177 7.352976 25 C 4.990822 7.946589 9.061402 4.506853 6.289357 26 C 5.217182 2.375145 3.628886 2.354097 2.890367 27 C 6.400554 3.626214 2.350972 2.643310 3.580999 28 C 7.562095 4.079742 1.348291 4.028755 4.536233 29 C 7.787731 3.621176 2.355145 4.943204 4.932497 30 C 6.853263 2.349035 3.612337 4.794220 4.450240 31 C 5.530473 1.359794 4.068701 3.681460 3.445055 32 H 8.224571 6.474244 6.098635 4.836467 3.124701 33 H 6.370146 2.910992 5.481152 4.565626 2.134165 34 H 4.154714 4.774701 5.737361 0.974496 3.383939 35 H 2.827956 2.302726 6.192303 3.360222 4.058126 36 H 2.443688 7.128548 10.622204 6.073888 6.853130 37 H 4.402410 8.712141 11.464372 6.688342 7.580606 38 H 6.754905 10.792830 12.812226 8.091756 9.128467 39 H 7.132668 9.712491 9.865791 5.818183 7.653596 40 H 4.942891 7.317702 8.032046 3.610703 5.716578 41 H 6.563729 4.515677 2.590074 2.247898 3.791755 42 H 8.820559 4.509124 2.598080 5.986885 5.890510 43 H 7.280445 2.561065 4.511855 5.763206 5.145303 44 H 3.799337 2.341607 6.305981 3.365255 2.060689 45 H 3.550401 3.912903 6.706490 2.631365 2.063185 46 H 4.266387 4.732024 5.529037 2.585131 5.204417 47 H 3.566427 4.473710 6.570518 3.919311 5.948895 48 H 4.660739 3.598777 4.858364 3.297334 5.195505 6 7 8 9 10 6 N 0.000000 7 N 2.276503 0.000000 8 N 4.777356 6.679323 0.000000 9 N 9.743659 11.986740 7.639056 0.000000 10 C 1.326615 1.359451 6.086586 10.769630 0.000000 11 C 2.214427 1.323481 5.793029 11.772316 2.084116 12 C 2.449371 3.603599 3.350849 10.038580 3.476857 13 C 3.229261 4.399540 2.987936 10.054006 4.228604 14 C 4.647590 5.843462 2.474396 10.057894 5.722687 15 C 5.704292 6.874958 3.145298 10.341054 6.722808 16 C 4.918352 6.484550 1.307361 8.900883 6.154707 17 C 6.358027 8.126511 2.311282 7.768366 7.647319 18 C 5.638092 7.616665 1.379032 6.869200 6.962184 19 C 8.799566 11.059828 6.480326 1.176353 9.885962 20 C 6.113051 8.270320 2.457973 5.405700 7.415519 21 C 7.150482 9.290733 3.740404 4.841618 8.421168 22 C 7.896477 10.103976 4.881502 3.521031 9.112098 23 C 7.742659 10.008521 5.088796 2.600072 8.907645 24 C 6.794831 9.069334 4.239141 3.521164 7.961962 25 C 5.919075 8.160296 2.855631 4.842942 7.168711 26 C 3.730200 4.155273 4.445687 11.409082 4.327602 27 C 4.031213 4.346121 5.222448 11.625287 4.408963 28 C 5.023984 4.764670 6.571413 12.953363 5.095920 29 C 5.684605 5.016661 7.235583 14.018428 5.665015 30 C 5.471376 4.840538 6.701854 13.849145 5.594912 31 C 4.556197 4.407855 5.369303 12.608393 4.958119 32 H 2.100580 2.149257 6.785594 10.719067 1.081508 33 H 3.241410 2.154105 6.170570 12.580473 3.146322 34 H 3.398744 5.291524 1.989683 8.226853 4.613933 35 H 5.099785 5.957438 3.324719 10.958809 6.065299 36 H 7.236629 8.992733 3.354938 7.724251 8.509598 37 H 7.567561 9.597564 4.089832 5.644807 8.833955 38 H 8.784246 10.958113 5.844002 3.501652 9.975437 39 H 6.964771 9.217462 4.874752 3.502272 8.046282 40 H 5.351274 7.550537 2.495851 5.656996 6.582055 41 H 3.897265 4.617249 4.981258 10.846285 4.363675 42 H 6.599628 5.694442 8.310249 15.030707 6.434046 43 H 6.262503 5.408005 7.455261 14.743552 6.319420 44 H 3.292986 3.932069 3.902900 10.826091 4.122347 45 H 2.608701 4.223313 2.746049 9.092324 3.820528 46 H 5.619307 7.013186 2.953580 9.604941 6.670507 47 H 6.659837 7.855165 3.446538 10.513474 7.721562 48 H 5.936983 6.790081 4.154489 11.300933 6.794190 11 12 13 14 15 11 C 0.000000 12 C 2.516901 0.000000 13 C 3.406122 1.550642 0.000000 14 C 4.725456 2.537522 1.563253 0.000000 15 C 5.852534 3.902557 2.549483 1.528206 0.000000 16 C 5.414747 2.921327 2.515270 1.500200 2.483877 17 C 7.129447 4.677992 4.789381 3.907579 4.701836 18 C 6.753092 4.320319 4.268260 3.664191 4.342288 19 C 10.769005 8.945302 8.955656 8.913298 9.228677 20 C 7.585421 5.317113 5.292751 4.924404 5.457016 21 C 8.627582 6.411843 6.567773 6.147510 6.738708 22 C 9.574473 7.492481 7.636346 7.344245 7.850205 23 C 9.607507 7.655243 7.657482 7.541136 7.907212 24 C 8.685475 6.767716 6.599490 6.587300 6.852611 25 C 7.634684 5.552168 5.333362 5.223830 5.550006 26 C 3.228491 2.516991 1.519736 2.534341 3.010512 27 C 3.795933 3.591437 2.533338 3.617307 3.662578 28 C 4.368780 4.726907 3.805670 4.766893 4.675485 29 C 4.489501 5.080151 4.348628 5.128140 5.142970 30 C 4.008975 4.383781 3.844142 4.431407 4.701566 31 C 3.348380 3.097505 2.555424 3.134118 3.671354 32 H 3.128253 4.465883 5.134376 6.640661 7.563585 33 H 1.081902 2.837588 3.651710 4.752117 5.877813 34 H 4.608913 2.646025 1.926338 2.488743 3.037979 35 H 4.721213 2.756306 2.164516 1.094203 2.151046 36 H 8.006285 5.617332 5.840984 4.943708 5.712779 37 H 8.847929 6.599323 6.876124 6.320603 7.013413 38 H 10.433323 8.378463 8.611252 8.279167 8.823917 39 H 8.950812 7.204063 6.927637 7.060054 7.199818 40 H 7.036369 5.016605 4.583075 4.590935 4.791686 41 H 4.241814 3.840773 2.731486 3.856844 3.789444 42 H 5.306247 6.127057 5.432080 6.179338 6.111344 43 H 4.552644 5.057751 4.691922 5.110548 5.430541 44 H 2.670943 1.091952 2.190315 2.717921 4.166878 45 H 3.300821 1.092457 2.172837 2.817998 4.209059 46 H 6.133864 4.195564 2.777701 2.165462 1.092594 47 H 6.772376 4.701443 3.505248 2.169936 1.092199 48 H 5.794115 4.235593 2.808136 2.170153 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429527 0.000000 18 C 2.226769 1.375371 0.000000 19 C 7.733953 6.605800 5.692849 0.000000 20 C 3.590332 2.532463 1.463551 4.229347 0.000000 21 C 4.723025 3.010259 2.498918 3.714205 1.404352 22 C 5.977598 4.391470 3.769224 2.450816 2.425960 23 C 6.326330 5.207029 4.269133 1.423719 2.805628 24 C 5.537378 4.951826 3.761006 2.450530 2.426252 25 C 4.153631 3.776111 2.485102 3.715176 1.403710 26 C 3.854884 6.214296 5.755669 10.337506 6.779679 27 C 4.878186 7.236281 6.582001 10.617999 7.421304 28 C 6.130628 8.523578 7.933312 11.964797 8.802552 29 C 6.573237 8.959845 8.561834 12.989909 9.578962 30 C 5.858004 8.163634 7.951052 12.770913 9.098728 31 C 4.511745 6.796580 6.590403 11.510831 7.759102 32 H 7.003258 8.388631 7.604456 9.921432 7.882084 33 H 5.570944 7.337787 7.135100 11.540793 8.118042 34 H 2.480722 4.238236 3.232919 7.154893 3.845425 35 H 2.115095 4.248223 4.326857 9.800191 5.695700 36 H 3.488292 1.080459 2.219157 6.601988 2.938441 37 H 4.833724 2.704898 2.726232 4.579915 2.163737 38 H 6.867257 5.048202 4.643242 2.673872 3.409270 39 H 6.178146 5.896299 4.631341 2.673805 3.409654 40 H 3.770949 4.056249 2.687056 4.590035 2.152388 41 H 4.908907 7.161994 6.327464 9.882955 6.983332 42 H 7.638146 10.027041 9.640197 14.016837 10.652859 43 H 6.498406 8.708011 8.640265 13.647243 9.860373 44 H 3.158527 4.794426 4.746301 9.710560 5.899072 45 H 2.609018 3.904954 3.488865 7.993848 4.392232 46 H 2.768234 4.829447 4.180852 8.530336 5.057571 47 H 2.707219 4.544553 4.403826 9.393604 5.564347 48 H 3.437395 5.731794 5.397402 10.205250 6.504421 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789062 2.428043 1.403281 0.000000 25 C 2.415020 2.789322 2.413186 1.384831 0.000000 26 C 8.075854 9.124763 9.075464 7.947193 6.723991 27 C 8.776401 9.696729 9.451388 8.209988 7.108768 28 C 10.157978 11.082323 10.818832 9.559388 8.479646 29 C 10.894508 11.917226 11.782265 10.580926 9.421866 30 C 10.347152 11.465821 11.491810 10.386418 9.142537 31 C 8.985266 10.124312 10.206058 9.149601 7.876200 32 H 8.841476 9.390934 9.067215 8.131095 7.498379 33 H 9.149580 10.190333 10.321930 9.422771 8.290788 34 H 5.205294 6.091588 5.910960 4.757057 3.562163 35 H 6.809751 8.078568 8.404561 7.536478 6.159258 36 H 2.898477 4.227013 5.275295 5.303244 4.311961 37 H 1.085376 2.131225 3.391031 3.874340 3.404064 38 H 2.146025 1.084664 2.159618 3.410367 3.873970 39 H 3.873868 3.410646 2.158439 1.084818 2.147426 40 H 3.397153 3.873828 3.396827 2.142187 1.084531 41 H 8.358376 9.165209 8.786818 7.490706 6.489469 42 H 11.973867 12.987659 12.827025 11.606770 10.467870 43 H 11.058818 12.228871 12.340212 11.284045 10.009096 44 H 6.894477 8.067641 8.382811 7.589740 6.331168 45 H 5.409235 6.476243 6.699946 5.911751 4.722412 46 H 6.401481 7.383585 7.272030 6.125375 4.904730 47 H 6.739931 7.889797 8.059785 7.111920 5.813556 48 H 7.804828 8.902304 8.906757 7.797221 6.522208 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386521 0.000000 29 C 2.829128 2.432029 1.386582 0.000000 30 C 2.446463 2.789039 2.382184 1.390809 0.000000 31 C 1.395477 2.379729 2.720444 2.394609 1.385355 32 H 5.238533 5.123135 5.742513 6.414392 6.500834 33 H 3.253350 4.002139 4.387119 4.176032 3.448399 34 H 3.190339 3.605304 4.991065 5.875227 5.632350 35 H 2.738028 4.009352 4.961195 5.021216 4.076625 36 H 7.258682 8.306591 9.587139 9.987533 9.142139 37 H 8.387922 9.225652 10.589863 11.211427 10.541549 38 H 10.113571 10.731032 12.117516 12.921191 12.422757 39 H 8.163905 8.243716 9.544834 10.661206 10.607323 40 H 5.881216 6.148865 7.502703 8.499085 8.314033 41 H 2.149371 1.082540 2.147437 3.406409 3.871448 42 H 3.912645 3.407849 2.148999 1.083724 2.163945 43 H 3.413123 3.872418 3.379949 2.163989 1.083938 44 H 2.845826 4.116152 5.077443 5.140125 4.187850 45 H 3.455274 4.438676 5.669722 6.125262 5.455351 46 H 3.358641 3.687378 4.794921 5.524223 5.312464 47 H 4.011468 4.715676 5.643675 5.992135 5.457571 48 H 2.671039 3.158718 3.924776 4.285074 3.936114 31 32 33 34 35 31 C 0.000000 32 H 5.944403 0.000000 33 H 2.912398 4.162299 0.000000 34 H 4.430082 5.247919 5.170536 0.000000 35 H 2.812144 7.063278 4.505019 3.499701 0.000000 36 H 7.778557 9.225951 8.193563 5.278765 5.188328 37 H 9.161243 9.329209 9.273751 5.754583 6.831105 38 H 11.066952 10.236194 11.032195 7.128400 8.952314 39 H 9.443511 8.105374 9.749909 5.014935 8.070612 40 H 7.103222 6.931907 7.698942 2.717505 5.607888 41 H 3.369267 4.921124 4.674531 3.168430 4.494933 42 H 3.388628 7.108947 4.937915 6.929040 6.026881 43 H 2.136637 7.247493 3.781550 6.553417 4.555238 44 H 2.920178 5.169860 2.582807 3.581992 2.488400 45 H 4.140173 4.686301 3.744703 2.450598 3.196081 46 H 4.317776 7.397934 6.335996 2.595506 3.060811 47 H 4.471614 8.579632 6.721204 3.866471 2.512163 48 H 3.143875 7.646428 5.715601 3.690434 2.476054 36 37 38 39 40 36 H 0.000000 37 H 2.232466 0.000000 38 H 4.672794 2.455180 0.000000 39 H 6.326131 4.959126 4.305895 0.000000 40 H 4.797682 4.301072 4.958485 2.472282 0.000000 41 H 8.237486 8.918749 10.222319 7.419568 5.479332 42 H 11.050197 12.294150 13.996204 11.648466 9.526895 43 H 9.632890 11.168225 13.152651 11.559275 9.226586 44 H 5.653664 6.920179 8.890443 8.111671 5.876145 45 H 4.797330 5.593600 7.334482 6.435938 4.341650 46 H 5.854375 6.833381 8.402471 6.359619 4.045746 47 H 5.453711 6.915330 8.807686 7.540434 5.182779 48 H 6.739979 8.084783 9.888332 8.064716 5.692480 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522321 0.000000 44 H 4.586043 6.145453 4.652876 0.000000 45 H 4.487267 7.182163 6.124205 1.771716 0.000000 46 H 3.497032 6.486276 6.159009 4.701421 4.368773 47 H 4.864056 6.910706 6.057051 4.822859 4.895246 48 H 3.481427 5.186746 4.660751 4.424858 4.774876 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401818 0.0701894 0.0646251 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7614308379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000505 -0.000261 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3037 1650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2392 72. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979390 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006669 -0.000028898 0.000014071 2 9 0.000010932 0.000018399 0.000011047 3 9 -0.000003409 -0.000000193 -0.000000582 4 8 -0.000062080 -0.000063707 0.000089402 5 7 -0.000123831 0.000165023 0.000076270 6 7 0.000033501 -0.000065122 -0.000117439 7 7 0.000002491 -0.000009773 -0.000010010 8 7 0.000011602 0.000020682 0.000001348 9 7 -0.010054344 0.006885177 -0.009594611 10 6 0.000003047 -0.000010875 -0.000017429 11 6 -0.000013026 0.000027169 0.000021269 12 6 0.000006977 -0.000048520 -0.000052744 13 6 0.000028218 -0.000013454 0.000000566 14 6 -0.000042392 0.000023078 -0.000098680 15 6 -0.000014430 -0.000005394 0.000006658 16 6 0.000016429 0.000009380 0.000013026 17 6 -0.000016067 0.000005090 0.000000435 18 6 0.000025504 -0.000011769 0.000002540 19 6 0.009787544 -0.006697918 0.009331360 20 6 -0.000041677 0.000028091 -0.000037292 21 6 0.000031468 -0.000032655 0.000075353 22 6 -0.000193096 0.000078212 0.000065470 23 6 0.000336299 -0.000229939 0.000323094 24 6 0.000042906 0.000030305 -0.000218866 25 6 0.000074410 -0.000036805 0.000023301 26 6 0.000124302 0.000013290 0.000014866 27 6 -0.000029569 -0.000046792 -0.000017781 28 6 -0.000003093 -0.000001742 -0.000001390 29 6 -0.000003294 -0.000001308 -0.000000311 30 6 -0.000004758 -0.000002565 -0.000000290 31 6 0.000017058 0.000022934 0.000006202 32 1 -0.000000505 0.000001454 0.000000030 33 1 -0.000007484 0.000003547 0.000014085 34 1 0.000005413 0.000009414 0.000000323 35 1 0.000009147 0.000013924 -0.000002259 36 1 0.000000666 0.000003098 0.000003276 37 1 0.000009506 -0.000004900 0.000007082 38 1 0.000003817 0.000002021 -0.000007743 39 1 -0.000006034 0.000002468 -0.000000215 40 1 0.000007001 -0.000004286 0.000004225 41 1 0.000001252 0.000004301 0.000000425 42 1 -0.000003898 -0.000001316 -0.000000576 43 1 -0.000001398 0.000001395 0.000001445 44 1 -0.000073149 -0.000113328 0.000052553 45 1 0.000118273 0.000062128 0.000013770 46 1 -0.000004274 -0.000002830 0.000004397 47 1 -0.000003361 0.000002684 -0.000002277 48 1 0.000004076 0.000000821 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.010054344 RMS 0.001804393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510835 RMS 0.000962821 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 Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316864 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56964 0.00000 0.00000 0.00000 0.00000 2.56964 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66531 0.00000 0.00000 0.00000 0.00000 2.66531 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84152 R7 2.56764 -0.00000 0.00000 -0.00000 -0.00000 2.56764 R8 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R9 2.73345 -0.00000 0.00000 -0.00001 -0.00001 2.73344 R10 2.50694 0.00000 0.00000 0.00000 0.00000 2.50694 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50102 -0.00000 0.00000 -0.00000 -0.00000 2.50101 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93029 0.00000 0.00000 0.00001 0.00001 2.93030 R19 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R24 2.83497 -0.00000 0.00000 -0.00000 -0.00000 2.83497 R25 2.06774 0.00000 0.00000 0.00000 0.00000 2.06775 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63707 -0.00000 0.00000 -0.00001 -0.00001 2.63706 R45 2.62014 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61794 -0.00000 0.00000 -0.00000 -0.00000 2.61794 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85541 0.00000 0.00000 0.00000 0.00000 1.85541 A3 1.91513 0.00000 0.00000 0.00001 0.00001 1.91514 A4 2.12270 0.00001 0.00000 0.00003 0.00003 2.12274 A5 2.24045 -0.00002 0.00000 -0.00005 -0.00005 2.24040 A6 1.77556 -0.00000 0.00000 -0.00001 -0.00001 1.77555 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02251 0.00000 0.00000 0.00000 0.00000 2.02251 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13630 -0.00001 0.00000 -0.00002 -0.00002 2.13628 A14 2.21421 0.00001 0.00000 0.00002 0.00002 2.21424 A15 1.96464 0.00000 0.00000 0.00001 0.00001 1.96465 A16 1.88017 -0.00001 0.00000 -0.00004 -0.00004 1.88013 A17 1.88307 0.00001 0.00000 0.00005 0.00005 1.88312 A18 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A19 1.90873 -0.00001 0.00000 -0.00002 -0.00002 1.90872 A20 1.89197 -0.00000 0.00000 -0.00001 -0.00001 1.89196 A21 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A22 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A23 1.86495 -0.00000 0.00000 -0.00001 -0.00001 1.86494 A24 1.90511 -0.00001 0.00000 -0.00002 -0.00002 1.90509 A25 1.92193 0.00001 0.00000 0.00004 0.00004 1.92197 A26 1.92983 -0.00001 0.00000 -0.00002 -0.00002 1.92981 A27 1.93920 0.00000 0.00000 0.00001 0.00001 1.93921 A28 1.92623 0.00000 0.00000 0.00002 0.00002 1.92624 A29 1.88094 -0.00001 0.00000 -0.00002 -0.00002 1.88093 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90415 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88855 -0.00000 0.00000 -0.00000 -0.00000 1.88855 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A39 1.98742 0.00000 0.00000 0.00002 0.00002 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031927 0.000006 NO RMS Displacement 0.003169 0.000004 NO Predicted change in Energy=-8.315371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898031 8.113225 6.742243 2 9 0 -1.870791 10.892316 2.947630 3 9 0 2.408940 9.396461 -0.037191 4 8 0 1.162722 8.353439 4.470808 5 7 0 1.094558 11.270697 4.969959 6 7 0 2.339607 11.027462 5.456630 7 7 0 2.333652 12.891758 4.150166 8 7 0 -0.469171 7.312567 6.523862 9 7 0 3.571733 3.996472 12.057272 10 6 0 3.033804 12.030417 4.935014 11 6 0 1.116521 12.373779 4.193619 12 6 0 -0.000144 10.352144 5.193948 13 6 0 0.024757 9.147417 4.217976 14 6 0 -1.279374 8.306571 4.407711 15 6 0 -1.282086 7.081440 3.494224 16 6 0 -1.425083 7.885155 5.840113 17 6 0 -2.154078 7.389897 8.104153 18 6 0 -0.859117 7.027357 7.815492 19 6 0 2.826303 4.506724 11.345771 20 6 0 0.083500 6.383419 8.731239 21 6 0 -0.220044 6.221449 10.092896 22 6 0 0.672300 5.606833 10.952824 23 6 0 1.903650 5.138020 10.465369 24 6 0 2.220105 5.297047 9.107236 25 6 0 1.317715 5.912530 8.256194 26 6 0 0.139712 9.638331 2.784315 27 6 0 1.234923 9.280189 1.996335 28 6 0 1.339966 9.759975 0.699719 29 6 0 0.390620 10.597928 0.134753 30 6 0 -0.703051 10.966766 0.910764 31 6 0 -0.805733 10.486348 2.206086 32 1 0 4.089483 12.145505 5.139847 33 1 0 0.230080 12.757343 3.706163 34 1 0 1.000764 7.906053 5.321244 35 1 0 -2.129351 8.946195 4.151379 36 1 0 -2.705981 7.259376 9.023808 37 1 0 -1.161285 6.588911 10.489204 38 1 0 0.428070 5.489155 12.003049 39 1 0 3.170280 4.935099 8.729134 40 1 0 1.560262 6.029853 7.205670 41 1 0 1.999378 8.630394 2.402865 42 1 0 0.508103 10.952865 -0.882437 43 1 0 -1.473398 11.625150 0.526035 44 1 0 -0.931211 10.913523 5.092336 45 1 0 0.072393 9.987595 6.221228 46 1 0 -0.411393 6.453791 3.698459 47 1 0 -2.183570 6.485013 3.650754 48 1 0 -1.250369 7.383053 2.444090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814317 0.000000 3 F 8.704674 5.427968 0.000000 4 O 4.659059 4.238887 4.791973 0.000000 5 N 5.389934 3.609194 5.505625 2.960438 0.000000 6 N 6.130125 4.903142 5.731234 3.083391 1.358735 7 N 7.544782 4.808451 5.454972 4.697896 2.198920 8 N 2.566730 5.250578 7.461471 2.821616 4.530636 9 N 9.330328 12.655406 13.296165 9.074190 10.453744 10 C 7.334653 5.412950 5.661360 4.151699 2.083043 11 C 6.384703 3.559671 5.332403 4.030149 1.349064 12 C 3.975893 2.972718 5.837964 2.422810 1.446473 13 C 3.998020 2.872551 4.883933 1.410422 2.493646 14 C 2.847362 3.027818 5.877812 2.443360 3.838974 15 C 3.771668 3.894626 5.608377 2.923830 5.037470 16 C 1.742248 4.196204 7.178195 2.964965 4.309020 17 C 1.712153 6.239945 9.546146 5.013059 5.952934 18 C 2.547183 6.297417 8.829353 4.127134 5.469903 19 C 8.183356 11.548474 12.395787 8.051698 9.455224 20 C 3.979681 7.589436 9.558841 4.816323 6.249396 21 C 4.687996 8.694641 10.936678 6.169708 7.312152 22 C 6.062859 9.924051 11.754048 7.056975 8.249385 23 C 6.765327 10.191895 11.344311 6.842708 8.274291 24 C 6.302330 9.272713 10.023044 5.652969 7.353123 25 C 4.990753 7.946426 9.061389 4.506796 6.289603 26 C 5.217186 2.375136 3.628883 2.354094 2.890223 27 C 6.400528 3.626207 2.350970 2.643312 3.581098 28 C 7.562043 4.079738 1.348290 4.028756 4.536238 29 C 7.787676 3.621177 2.355145 4.943202 4.932277 30 C 6.853231 2.349039 3.612335 4.794215 4.449813 31 C 5.530474 1.359797 4.068693 3.681451 3.444605 32 H 8.225102 6.473111 6.097802 4.836663 3.124696 33 H 6.369513 2.909873 5.482304 4.566057 2.134155 34 H 4.154847 4.774687 5.737343 0.974488 3.384233 35 H 2.827947 2.302879 6.192168 3.360228 4.057952 36 H 2.443661 7.128515 10.622205 6.074013 6.853356 37 H 4.402220 8.711948 11.464460 6.688472 7.580899 38 H 6.754611 10.792568 12.812426 8.091878 9.128790 39 H 7.132505 9.712189 9.865690 5.817962 7.653746 40 H 4.942831 7.317553 8.032020 3.610618 5.716795 41 H 6.563709 4.515669 2.590072 2.247907 3.792080 42 H 8.820490 4.509126 2.598079 5.986884 5.890287 43 H 7.280415 2.561072 4.511854 5.763198 5.144754 44 H 3.798979 2.341586 6.306356 3.365245 2.060653 45 H 3.550794 3.912918 6.706467 2.631208 2.063213 46 H 4.266346 4.732239 5.528893 2.585154 5.204535 47 H 3.566347 4.473983 6.570282 3.919333 5.948882 48 H 4.660692 3.599083 4.858098 3.297308 5.195428 6 7 8 9 10 6 N 0.000000 7 N 2.276507 0.000000 8 N 4.777935 6.679642 0.000000 9 N 9.722213 11.965838 7.612097 0.000000 10 C 1.326617 1.359452 6.087148 10.749893 0.000000 11 C 2.214432 1.323479 5.793127 11.749228 2.084115 12 C 2.449386 3.603571 3.350774 10.012896 3.476850 13 C 3.229143 4.399509 2.987934 10.028352 4.228498 14 C 4.647634 5.843306 2.474382 10.031250 5.722638 15 C 5.704278 6.874854 3.145306 10.315152 6.722734 16 C 4.918744 6.484603 1.307340 8.873730 6.155004 17 C 6.358809 8.126758 2.311322 7.741278 7.648005 18 C 5.638874 7.617059 1.379026 6.841885 6.962944 19 C 8.799936 11.060210 6.479484 1.149894 9.886699 20 C 6.113936 8.270906 2.457901 5.378455 7.416481 21 C 7.151541 9.291417 3.740402 4.815275 8.422314 22 C 7.897549 10.104771 4.881414 3.495679 9.113351 23 C 7.743581 10.009353 5.088655 2.572895 8.908827 24 C 6.795503 9.070010 4.238909 3.495869 7.962902 25 C 5.919827 8.160957 2.855528 4.816645 7.169640 26 C 3.729678 4.154962 4.445687 11.384071 4.327049 27 C 4.030749 4.346219 5.222449 11.601758 4.408578 28 C 5.023347 4.764563 6.571409 12.930304 5.095265 29 C 5.683787 5.016031 7.235575 13.994469 5.664005 30 C 5.470499 4.839513 6.701845 13.824015 5.593749 31 C 4.555437 4.406946 5.369297 12.582788 4.957140 32 H 2.100580 2.149257 6.786318 10.701663 1.081508 33 H 3.241409 2.154117 6.170411 12.556295 3.146325 34 H 3.399121 5.292001 1.989779 8.201754 4.614413 35 H 5.099700 5.957001 3.324697 10.931846 6.065037 36 H 7.237485 8.992998 3.354978 7.697931 8.510358 37 H 7.568605 9.598118 4.089822 5.619700 8.835032 38 H 8.785352 10.958903 5.843917 3.480468 9.976727 39 H 6.965356 9.218206 4.874545 3.481190 8.047205 40 H 5.351880 7.551158 2.495760 5.631935 6.582855 41 H 3.897072 4.617794 4.981266 10.823729 4.363711 42 H 6.598769 5.693771 8.310240 15.007108 6.432964 43 H 6.261551 5.406686 7.455251 14.717999 6.318086 44 H 3.293014 3.931975 3.902516 10.799649 4.122323 45 H 2.608868 4.223358 2.746025 9.066330 3.820657 46 H 5.619398 7.013325 2.953597 9.579847 6.670622 47 H 6.659892 7.855003 3.446557 10.487416 7.721516 48 H 5.936754 6.789825 4.154488 11.275409 6.793882 11 12 13 14 15 11 C 0.000000 12 C 2.516865 0.000000 13 C 3.406164 1.550647 0.000000 14 C 4.725286 2.537512 1.563259 0.000000 15 C 5.852463 3.902556 2.549494 1.528205 0.000000 16 C 5.414650 2.921304 2.515287 1.500200 2.483868 17 C 7.129388 4.677994 4.789422 3.907567 4.701803 18 C 6.753172 4.320247 4.268256 3.664148 4.342255 19 C 10.768806 8.944421 8.954896 8.912469 9.227936 20 C 7.585614 5.316973 5.292700 4.924311 5.456957 21 C 8.627806 6.411762 6.567793 6.147458 6.738693 22 C 9.574746 7.492317 7.636310 7.344123 7.850147 23 C 9.607842 7.655024 7.657377 7.540993 7.907127 24 C 8.685716 6.767373 6.599225 6.587043 6.852394 25 C 7.634968 5.551961 5.333239 5.223708 5.549925 26 C 3.228463 2.517026 1.519736 2.534325 3.010511 27 C 3.796364 3.591547 2.533342 3.617231 3.662446 28 C 4.369124 4.727013 3.805671 4.766815 4.675357 29 C 4.489430 5.080213 4.348626 5.128096 5.142925 30 C 4.008450 4.383777 3.844136 4.431413 4.701628 31 C 3.347797 3.097468 2.555416 3.134153 3.671459 32 H 3.128251 4.465884 5.134235 6.640637 7.563503 33 H 1.081903 2.837515 3.651804 4.751841 5.877707 34 H 4.609286 2.646012 1.926337 2.488772 3.037991 35 H 4.720784 2.756296 2.164510 1.094205 2.151051 36 H 8.006208 5.617347 5.841031 4.943701 5.712743 37 H 8.848022 6.599236 6.876115 6.320512 7.013339 38 H 10.433562 8.378299 8.611208 8.279031 8.823837 39 H 8.951133 7.203715 6.927373 7.059812 7.199627 40 H 7.036672 5.016382 4.582936 4.590812 4.791619 41 H 4.242543 3.840918 2.731496 3.856745 3.789239 42 H 5.306177 6.127123 5.432079 6.179289 6.111291 43 H 4.551846 5.057710 4.691914 5.110579 5.430658 44 H 2.670814 1.091951 2.190321 2.717743 4.166765 45 H 3.300799 1.092457 2.172829 2.818149 4.209145 46 H 6.134000 4.195565 2.777723 2.165461 1.092594 47 H 6.772213 4.701435 3.505259 2.169937 1.092199 48 H 5.793994 4.235597 2.808131 2.170145 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429524 0.000000 18 C 2.226714 1.375385 0.000000 19 C 7.733069 6.604920 5.691993 0.000000 20 C 3.590215 2.532388 1.463481 4.228561 0.000000 21 C 4.722944 3.010125 2.498894 3.713517 1.404452 22 C 5.977423 4.391203 3.769083 2.450382 2.425946 23 C 6.326153 5.206865 4.268995 1.423001 2.805561 24 C 5.537129 4.951734 3.760876 2.450127 2.426244 25 C 4.153509 3.776119 2.485086 3.714514 1.403812 26 C 3.854882 6.214306 5.755657 10.336813 6.779640 27 C 4.878154 7.236295 6.582009 10.617458 7.421319 28 C 6.130587 8.523570 7.933309 11.964292 8.802565 29 C 6.573207 8.959815 8.561809 12.989313 9.578934 30 C 5.857998 8.163597 7.951010 12.770194 9.098657 31 C 4.511757 6.796561 6.590365 11.510058 7.759020 32 H 7.003670 8.389575 7.605469 9.922706 7.883377 33 H 5.570595 7.337302 7.134821 11.540221 8.117868 34 H 2.480805 4.238398 3.233038 7.154226 3.845497 35 H 2.115094 4.248187 4.326795 9.799321 5.695581 36 H 3.488296 1.080462 2.219181 6.601119 2.938384 37 H 4.833621 2.704753 2.726221 4.579308 2.163830 38 H 6.867079 5.047940 4.643118 2.673706 3.409278 39 H 6.177915 5.896221 4.631234 2.673690 3.409669 40 H 3.770832 4.056268 2.687060 4.589468 2.152485 41 H 4.908868 7.162032 6.327500 9.882511 6.983394 42 H 7.638111 10.027001 9.640170 14.016271 10.652835 43 H 6.498409 8.707960 8.640210 13.646469 9.860276 44 H 3.158178 4.793995 4.745846 9.709348 5.898567 45 H 2.609202 3.905203 3.488896 7.992804 4.392080 46 H 2.768222 4.829429 4.180837 8.529662 5.057544 47 H 2.707211 4.544496 4.403789 9.392856 5.564284 48 H 3.437383 5.731757 5.397365 10.204531 6.504361 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428551 1.403552 0.000000 25 C 2.415287 2.789593 2.413222 1.384703 0.000000 26 C 8.075882 9.124757 9.075400 7.946957 6.723894 27 C 8.776510 9.696845 9.451418 8.209807 7.108714 28 C 10.158079 11.082443 10.818878 9.559222 8.479602 29 C 10.894544 11.917259 11.782253 10.580729 9.421797 30 C 10.347119 11.465751 11.491721 10.386179 9.142436 31 C 8.985220 10.124213 10.205936 9.149340 7.876081 32 H 8.843029 9.392661 9.068842 8.132413 7.499620 33 H 9.149365 10.190165 10.321908 9.422729 8.290790 34 H 5.205470 6.091715 5.910941 4.756831 3.562095 35 H 6.809649 8.078382 8.404389 7.536217 6.159131 36 H 2.898296 4.226676 5.275125 5.303208 4.312001 37 H 1.085367 2.131069 3.391087 3.874603 3.404301 38 H 2.145924 1.084651 2.159882 3.410869 3.874227 39 H 3.874125 3.411148 2.158713 1.084804 2.147334 40 H 3.397392 3.874091 3.396898 2.142044 1.084524 41 H 8.358554 9.165417 8.786911 7.490562 6.489446 42 H 11.973906 12.987703 12.827029 11.606585 10.467809 43 H 11.058739 12.228741 12.340084 11.283788 10.008981 44 H 6.893977 8.067065 8.382264 7.589138 6.330687 45 H 5.409176 6.476031 6.699598 5.911257 4.722083 46 H 6.401518 7.383600 7.271984 6.125171 4.904664 47 H 6.739888 7.889704 8.059698 7.111738 5.813502 48 H 7.804814 8.902257 8.906679 7.796995 6.522119 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386521 0.000000 29 C 2.829127 2.432030 1.386582 0.000000 30 C 2.446462 2.789041 2.382184 1.390809 0.000000 31 C 1.395473 2.379725 2.720438 2.394604 1.385353 32 H 5.237857 5.122520 5.741545 6.413076 6.499457 33 H 3.253645 4.002977 4.388026 4.176579 3.448356 34 H 3.190331 3.605289 4.991050 5.875216 5.632343 35 H 2.737985 4.009253 4.961084 5.021131 4.076594 36 H 7.258696 8.306611 9.587134 9.987500 9.142097 37 H 8.387901 9.225705 10.589897 11.211391 10.541447 38 H 10.113549 10.731136 12.117620 12.921200 12.422658 39 H 8.163677 8.243543 9.544684 10.661029 10.607102 40 H 5.881111 6.148797 7.502649 8.499015 8.313936 41 H 2.149372 1.082539 2.147437 3.406410 3.871449 42 H 3.912643 3.407850 2.149000 1.083724 2.163945 43 H 3.413121 3.872419 3.379950 2.163989 1.083938 44 H 2.846041 4.116447 5.077794 5.140473 4.188130 45 H 3.455270 4.438651 5.669710 6.125272 5.455375 46 H 3.358671 3.687290 4.794846 5.524228 5.312555 47 H 4.011455 4.715528 5.643517 5.992060 5.457617 48 H 2.671022 3.158526 3.924592 4.285009 3.936196 31 32 33 34 35 31 C 0.000000 32 H 5.943306 0.000000 33 H 2.912140 4.162305 0.000000 34 H 4.430075 5.248433 5.170828 0.000000 35 H 2.812153 7.063041 4.504441 3.499728 0.000000 36 H 7.778536 9.227011 8.193012 5.278932 5.188297 37 H 9.161140 9.330698 9.273355 5.754748 6.830957 38 H 11.066829 10.237992 11.031957 7.128526 8.952109 39 H 9.443263 8.106656 9.750001 5.014687 8.070367 40 H 7.103107 6.932950 7.699030 2.717393 5.607761 41 H 3.369263 4.920936 4.675544 3.168413 4.494823 42 H 3.388625 7.107501 4.938490 6.929029 6.026790 43 H 2.136637 7.245942 3.781126 6.553411 4.555238 44 H 2.920387 5.169855 2.582585 3.581871 2.488236 45 H 4.140197 4.686467 3.744586 2.450441 3.196321 46 H 4.317892 7.398046 6.336112 2.595512 3.060815 47 H 4.471709 8.579613 6.720930 3.866506 2.512166 48 H 3.144008 7.646049 5.715553 3.690412 2.476056 36 37 38 39 40 36 H 0.000000 37 H 2.232263 0.000000 38 H 4.672455 2.455043 0.000000 39 H 6.326100 4.959375 4.306415 0.000000 40 H 4.797726 4.301274 4.958735 2.472162 0.000000 41 H 8.237534 8.918875 10.222520 7.419427 5.479286 42 H 11.050153 12.294112 13.996224 11.648304 9.526834 43 H 9.632828 11.168074 13.152485 11.559038 9.226482 44 H 5.653235 6.919638 8.889846 8.111108 5.875700 45 H 4.797603 5.593625 7.334298 6.435388 4.341268 46 H 5.854353 6.833361 8.402466 6.359442 4.045699 47 H 5.453646 6.915220 8.807567 7.540285 5.182748 48 H 6.739939 8.084705 9.888261 8.064515 5.692402 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954920 2.522322 0.000000 44 H 4.586314 6.145818 4.653115 0.000000 45 H 4.487222 7.182176 6.124237 1.771711 0.000000 46 H 3.496853 6.486273 6.159146 4.701309 4.368774 47 H 4.863840 6.910617 6.057162 4.822681 4.895384 48 H 3.481152 5.186672 4.660908 4.424848 4.774946 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403489 0.0702365 0.0646768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6488369843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000572 0.000210 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3036 1650. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2436 1400. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904835 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007623 0.000003210 -0.000063428 2 9 0.000010491 0.000021017 0.000009797 3 9 -0.000000736 -0.000000875 -0.000002801 4 8 -0.000054723 -0.000057406 0.000079135 5 7 -0.000123409 0.000166903 0.000074332 6 7 0.000031272 -0.000064137 -0.000118579 7 7 0.000006661 -0.000008126 -0.000009965 8 7 -0.000000132 0.000027300 0.000025493 9 7 0.030558040 -0.020915668 0.029143276 10 6 0.000003783 -0.000008648 -0.000018939 11 6 -0.000013695 0.000024939 0.000024176 12 6 0.000004015 -0.000052249 -0.000051613 13 6 0.000018441 -0.000020365 0.000000040 14 6 -0.000040687 0.000017816 -0.000095263 15 6 -0.000012106 0.000003727 0.000002641 16 6 -0.000051947 0.000044354 -0.000010821 17 6 0.000051456 -0.000023982 0.000001122 18 6 -0.000076048 0.000024753 -0.000009637 19 6 -0.029722184 0.020348753 -0.028354143 20 6 0.000133483 -0.000082379 0.000115461 21 6 -0.000088245 0.000096595 -0.000228640 22 6 0.000598430 -0.000235363 -0.000198663 23 6 -0.001012187 0.000697875 -0.000984744 24 6 -0.000122810 -0.000091570 0.000661459 25 6 -0.000219495 0.000117744 -0.000070853 26 6 0.000129019 0.000014761 0.000018893 27 6 -0.000030929 -0.000045944 -0.000019783 28 6 -0.000006068 -0.000000847 -0.000000282 29 6 -0.000001890 -0.000001825 -0.000001275 30 6 -0.000006001 -0.000002131 -0.000000009 31 6 0.000017976 0.000022454 0.000005998 32 1 -0.000000209 0.000001705 -0.000000102 33 1 -0.000007368 0.000003075 0.000013859 34 1 -0.000006897 0.000001338 0.000014732 35 1 0.000009273 0.000014193 -0.000004898 36 1 0.000007588 0.000000206 -0.000000612 37 1 -0.000018867 0.000014764 -0.000017581 38 1 0.000001661 -0.000004764 0.000023924 39 1 0.000023515 -0.000009117 -0.000005462 40 1 -0.000018056 0.000011341 -0.000015015 41 1 0.000001188 0.000004026 0.000001580 42 1 -0.000003824 -0.000001310 -0.000000817 43 1 -0.000001491 0.000001601 0.000001157 44 1 -0.000073665 -0.000114615 0.000053410 45 1 0.000118015 0.000059819 0.000012605 46 1 -0.000003611 -0.000003532 0.000004551 47 1 -0.000004250 0.000003094 -0.000000786 48 1 0.000004846 -0.000002510 -0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.030558040 RMS 0.005480889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121984 RMS 0.002924063 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 -- RFO/linear search Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315021 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56964 0.00000 0.00000 0.00000 0.00000 2.56965 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66531 -0.00000 0.00000 -0.00000 -0.00000 2.66531 R6 1.84152 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56764 -0.00000 0.00000 -0.00000 -0.00000 2.56764 R8 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R9 2.73344 0.00000 0.00000 0.00000 0.00000 2.73344 R10 2.50694 0.00000 0.00000 0.00000 0.00000 2.50695 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50101 0.00000 0.00000 0.00000 0.00000 2.50101 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93030 -0.00000 0.00000 -0.00000 -0.00000 2.93030 R19 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88789 0.00000 0.00000 0.00000 0.00000 2.88789 R24 2.83497 0.00000 0.00000 0.00000 0.00000 2.83497 R25 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61794 0.00000 0.00000 0.00000 0.00000 2.61794 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85541 -0.00001 0.00000 -0.00002 -0.00002 1.85540 A3 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A4 2.12274 0.00001 0.00000 0.00001 0.00001 2.12275 A5 2.24040 -0.00002 0.00000 -0.00002 -0.00002 2.24038 A6 1.77555 0.00000 0.00000 0.00000 0.00000 1.77555 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02251 0.00000 0.00000 0.00000 0.00000 2.02251 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93252 A13 2.13628 -0.00001 0.00000 -0.00001 -0.00001 2.13627 A14 2.21424 0.00001 0.00000 0.00001 0.00001 2.21424 A15 1.96465 0.00001 0.00000 0.00001 0.00001 1.96466 A16 1.88013 -0.00001 0.00000 -0.00002 -0.00002 1.88011 A17 1.88312 0.00002 0.00000 0.00002 0.00002 1.88314 A18 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A19 1.90872 -0.00001 0.00000 -0.00001 -0.00001 1.90871 A20 1.89196 -0.00000 0.00000 -0.00000 -0.00000 1.89196 A21 1.91504 0.00000 0.00000 0.00000 0.00000 1.91505 A22 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A23 1.86494 -0.00000 0.00000 -0.00000 -0.00000 1.86494 A24 1.90509 -0.00001 0.00000 -0.00001 -0.00001 1.90508 A25 1.92197 0.00001 0.00000 0.00001 0.00001 1.92198 A26 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A27 1.93921 0.00001 0.00000 0.00001 0.00001 1.93922 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88093 0.00000 0.00000 0.00000 0.00000 1.88093 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A32 1.88855 0.00001 0.00000 0.00001 0.00001 1.88856 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99134 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09998 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09639 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10479 -0.00000 0.00000 -0.00000 -0.00000 2.10479 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08269 0.00000 0.00000 0.00000 0.00000 2.08269 A81 2.07844 -0.00000 0.00000 -0.00000 -0.00000 2.07844 A82 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 A83 2.15071 0.00000 0.00000 0.00000 0.00000 2.15071 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D2 3.13773 -0.00001 0.00000 -0.00001 -0.00001 3.13773 D3 0.00471 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12101 0.00000 0.00000 0.00000 0.00000 -3.12101 D5 1.24399 -0.00001 0.00000 -0.00001 -0.00001 1.24398 D6 -0.85640 0.00000 0.00000 0.00000 0.00000 -0.85640 D7 -2.95579 0.00000 0.00000 0.00000 0.00000 -2.95579 D8 0.00866 0.00001 0.00000 0.00001 0.00001 0.00866 D9 3.05227 -0.00004 0.00000 -0.00004 -0.00004 3.05223 D10 -0.01064 -0.00001 0.00000 -0.00001 -0.00001 -0.01065 D11 -3.13445 -0.00001 0.00000 -0.00001 -0.00001 -3.13446 D12 -3.04580 0.00004 0.00000 0.00004 0.00004 -3.04575 D13 0.11358 0.00004 0.00000 0.00004 0.00004 0.11362 D14 -1.40526 0.00010 0.00000 0.00010 0.00010 -1.40515 D15 2.74159 0.00010 0.00000 0.00011 0.00011 2.74169 D16 0.70241 0.00010 0.00000 0.00011 0.00011 0.70251 D17 1.61863 0.00004 0.00000 0.00005 0.00005 1.61867 D18 -0.51772 0.00005 0.00000 0.00005 0.00005 -0.51767 D19 -2.55690 0.00005 0.00000 0.00005 0.00005 -2.55684 D20 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D21 3.12773 -0.00000 0.00000 -0.00000 -0.00000 3.12773 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D24 0.00732 0.00000 0.00000 0.00000 0.00000 0.00732 D25 3.13014 0.00001 0.00000 0.00001 0.00001 3.13015 D26 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D27 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D28 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D29 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D30 1.15025 0.00013 0.00000 0.00014 0.00014 1.15039 D31 -3.01940 0.00012 0.00000 0.00013 0.00013 -3.01927 D32 -0.89782 0.00013 0.00000 0.00014 0.00014 -0.89768 D33 -3.02680 0.00012 0.00000 0.00013 0.00013 -3.02667 D34 -0.91326 0.00011 0.00000 0.00012 0.00012 -0.91315 D35 1.20832 0.00012 0.00000 0.00012 0.00012 1.20844 D36 -0.94267 0.00011 0.00000 0.00012 0.00012 -0.94255 D37 1.17086 0.00010 0.00000 0.00011 0.00011 1.17098 D38 -2.99074 0.00011 0.00000 0.00011 0.00011 -2.99062 D39 -1.00571 0.00001 0.00000 0.00001 0.00001 -1.00571 D40 1.13338 0.00001 0.00000 0.00001 0.00001 1.13339 D41 -3.09094 0.00001 0.00000 0.00001 0.00001 -3.09093 D42 -3.11206 0.00001 0.00000 0.00001 0.00001 -3.11205 D43 -0.97297 0.00001 0.00000 0.00001 0.00001 -0.97296 D44 1.08589 0.00001 0.00000 0.00001 0.00001 1.08591 D45 1.05429 0.00000 0.00000 0.00000 0.00000 1.05430 D46 -3.08980 0.00001 0.00000 0.00001 0.00001 -3.08979 D47 -1.03093 0.00000 0.00000 0.00000 0.00000 -1.03093 D48 -0.00159 0.00005 0.00000 0.00005 0.00005 -0.00154 D49 -3.11118 0.00004 0.00000 0.00004 0.00004 -3.11113 D50 2.07732 0.00006 0.00000 0.00006 0.00006 2.07738 D51 -1.03226 0.00005 0.00000 0.00005 0.00005 -1.03221 D52 -2.09906 0.00005 0.00000 0.00005 0.00005 -2.09900 D53 1.07454 0.00005 0.00000 0.00005 0.00005 1.07459 D54 1.01947 0.00000 0.00000 0.00000 0.00000 1.01947 D55 3.11586 -0.00000 0.00000 -0.00000 -0.00000 3.11586 D56 -1.07352 -0.00000 0.00000 -0.00000 -0.00000 -1.07352 D57 -1.12125 0.00001 0.00000 0.00001 0.00001 -1.12124 D58 0.97514 0.00001 0.00000 0.00001 0.00001 0.97515 D59 3.06894 0.00001 0.00000 0.00001 0.00001 3.06896 D60 3.09077 0.00000 0.00000 0.00000 0.00000 3.09077 D61 -1.09602 0.00000 0.00000 0.00000 0.00000 -1.09602 D62 0.99778 0.00000 0.00000 0.00000 0.00000 0.99778 D63 2.27323 0.00002 0.00000 0.00002 0.00002 2.27325 D64 -0.87252 0.00002 0.00000 0.00002 0.00002 -0.87250 D65 -1.86164 0.00002 0.00000 0.00002 0.00002 -1.86162 D66 1.27580 0.00002 0.00000 0.00002 0.00002 1.27582 D67 0.21905 0.00002 0.00000 0.00003 0.00003 0.21908 D68 -2.92670 0.00002 0.00000 0.00002 0.00002 -2.92668 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.11562 0.00000 0.00000 0.00000 0.00000 3.11562 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14241 -0.00000 0.00000 -0.00000 -0.00000 -0.14241 D76 2.99846 -0.00000 0.00000 -0.00000 -0.00000 2.99846 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D82 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11702 -0.00001 0.00000 -0.00001 -0.00001 -3.11703 D102 0.02207 -0.00001 0.00000 -0.00001 -0.00001 0.02207 D103 -0.00574 -0.00000 0.00000 -0.00001 -0.00001 -0.00575 D104 3.13335 -0.00000 0.00000 -0.00000 -0.00000 3.13334 D105 0.00055 0.00002 0.00000 0.00002 0.00002 0.00058 D106 3.11685 0.00001 0.00000 0.00001 0.00001 3.11686 D107 -3.11013 0.00002 0.00000 0.00002 0.00002 -3.11011 D108 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D109 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14132 D110 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D113 -3.13753 0.00000 0.00000 0.00000 0.00000 -3.13753 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D116 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D117 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D118 3.13363 -0.00001 0.00000 -0.00001 -0.00001 3.13362 D119 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D120 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D121 3.11465 -0.00001 0.00000 -0.00001 -0.00001 3.11464 D122 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D123 -0.02173 -0.00001 0.00000 -0.00001 -0.00001 -0.02174 D124 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031465 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.230842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898599 8.113734 6.741604 2 9 0 -1.870693 10.892864 2.947080 3 9 0 2.409091 9.396372 -0.037349 4 8 0 1.162348 8.353587 4.470550 5 7 0 1.094281 11.270955 4.969613 6 7 0 2.339360 11.027679 5.456186 7 7 0 2.333342 12.892037 4.149807 8 7 0 -0.469787 7.312916 6.523451 9 7 0 3.588383 3.984435 12.073918 10 6 0 3.033535 12.030651 4.934568 11 6 0 1.116207 12.374070 4.193319 12 6 0 -0.000419 10.352393 5.193582 13 6 0 0.024485 9.147674 4.217601 14 6 0 -1.279737 8.306950 4.407203 15 6 0 -1.282473 7.081813 3.493725 16 6 0 -1.425615 7.885569 5.839600 17 6 0 -2.154769 7.390349 8.103598 18 6 0 -0.859819 7.027722 7.815066 19 6 0 2.825835 4.506489 11.346055 20 6 0 0.082752 6.383701 8.730915 21 6 0 -0.220777 6.221717 10.092472 22 6 0 0.671652 5.606972 10.952440 23 6 0 1.902783 5.138164 10.465181 24 6 0 2.219213 5.297170 9.107320 25 6 0 1.316898 5.912747 8.256058 26 6 0 0.139637 9.638577 2.783951 27 6 0 1.234871 9.280279 1.996071 28 6 0 1.340099 9.760041 0.699461 29 6 0 0.390922 10.598123 0.134403 30 6 0 -0.702766 10.967122 0.910314 31 6 0 -0.805633 10.486726 2.205630 32 1 0 4.089229 12.145717 5.139336 33 1 0 0.229734 12.757659 3.705939 34 1 0 1.000245 7.906218 5.320976 35 1 0 -2.129630 8.946649 4.150778 36 1 0 -2.706752 7.259869 9.023208 37 1 0 -1.162013 6.589218 10.488778 38 1 0 0.427386 5.489287 12.002669 39 1 0 3.169408 4.935154 8.729294 40 1 0 1.559559 6.030034 7.205551 41 1 0 1.999198 8.630380 2.402676 42 1 0 0.508549 10.953037 -0.882779 43 1 0 -1.472983 11.625617 0.525512 44 1 0 -0.931479 10.913780 5.091962 45 1 0 0.072094 9.987826 6.220857 46 1 0 -0.411859 6.454083 3.698052 47 1 0 -2.184029 6.485473 3.650170 48 1 0 -1.250621 7.383409 2.443588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814412 0.000000 3 F 8.704650 5.427970 0.000000 4 O 4.659024 4.238894 4.791964 0.000000 5 N 5.389906 3.608970 5.505675 2.960529 0.000000 6 N 6.130219 4.902891 5.731052 3.083440 1.358734 7 N 7.544719 4.808031 5.455061 4.698045 2.198922 8 N 2.566715 5.250619 7.461423 2.821571 4.530651 9 N 9.357650 12.681762 13.317755 9.098700 10.477838 10 C 7.334700 5.412590 5.661212 4.151801 2.083044 11 C 6.384582 3.559306 5.332616 4.030294 1.349064 12 C 3.975854 2.972677 5.838010 2.422813 1.446474 13 C 3.998005 2.872562 4.883932 1.410421 2.493654 14 C 2.847363 3.027893 5.877783 2.443352 3.838958 15 C 3.771663 3.894732 5.608325 2.923824 5.037472 16 C 1.742226 4.196259 7.178163 2.964943 4.309013 17 C 1.712190 6.240031 9.546097 5.012996 5.952923 18 C 2.547227 6.297498 8.829309 4.127089 5.469930 19 C 8.184273 11.549283 12.396230 8.052324 9.455966 20 C 3.979802 7.589549 9.558792 4.816295 6.249468 21 C 4.688152 8.694737 10.936540 6.169595 7.312172 22 C 6.063142 9.924211 11.753881 7.056882 8.249457 23 C 6.765524 10.192033 11.344242 6.842719 8.274423 24 C 6.302511 9.272955 10.023198 5.653167 7.353381 25 C 4.990824 7.946543 9.061409 4.506846 6.289728 26 C 5.217187 2.375137 3.628886 2.354093 2.890177 27 C 6.400506 3.626207 2.350972 2.643305 3.581132 28 C 7.562035 4.079738 1.348291 4.028749 4.536241 29 C 7.787698 3.621178 2.355145 4.943198 4.932207 30 C 6.853280 2.349039 3.612336 4.794214 4.449674 31 C 5.530521 1.359798 4.068695 3.681453 3.444458 32 H 8.225198 6.472735 6.097527 4.836751 3.124697 33 H 6.369283 2.909489 5.482705 4.566207 2.134150 34 H 4.154783 4.774696 5.737339 0.974496 3.384340 35 H 2.827975 2.302974 6.192144 3.360222 4.057893 36 H 2.443687 7.128603 10.622155 6.073948 6.853342 37 H 4.402408 8.712107 11.464391 6.688403 7.580944 38 H 6.754902 10.792753 12.812280 8.091799 9.128873 39 H 7.132671 9.712411 9.865829 5.818151 7.654001 40 H 4.942896 7.317672 8.032032 3.610666 5.716919 41 H 6.563660 4.515669 2.590073 2.247896 3.792187 42 H 8.820516 4.509127 2.598079 5.986879 5.890216 43 H 7.280487 2.561072 4.511855 5.763199 5.144575 44 H 3.798834 2.341598 6.306486 3.365241 2.060642 45 H 3.550832 3.912945 6.706454 2.631153 2.063226 46 H 4.266324 4.732328 5.528838 2.585149 5.204574 47 H 3.566343 4.474104 6.570227 3.919325 5.948872 48 H 4.660702 3.599203 4.858041 3.297308 5.195419 6 7 8 9 10 6 N 0.000000 7 N 2.276509 0.000000 8 N 4.778057 6.679693 0.000000 9 N 9.744831 11.987996 7.639059 0.000000 10 C 1.326618 1.359451 6.087268 10.771247 0.000000 11 C 2.214430 1.323480 5.793114 11.772912 2.084114 12 C 2.449395 3.603567 3.350713 10.038397 3.476854 13 C 3.229111 4.399508 2.987907 10.053961 4.228472 14 C 4.647644 5.843254 2.474395 10.057895 5.722620 15 C 5.704278 6.874829 3.145332 10.341117 6.722719 16 C 4.918831 6.484588 1.307361 8.900885 6.155063 17 C 6.358943 8.126757 2.311282 7.768365 7.648114 18 C 5.639035 7.617125 1.379032 6.869201 6.963101 19 C 8.800747 11.061010 6.480329 1.176353 9.887533 20 C 6.114137 8.271043 2.457974 5.405700 7.416699 21 C 7.151693 9.291499 3.740405 4.841618 8.422483 22 C 7.897730 10.104910 4.881503 3.521031 9.113557 23 C 7.743838 10.009589 5.088798 2.600072 8.909133 24 C 6.795878 9.070390 4.239143 3.521165 7.963338 25 C 5.920071 8.161185 2.855633 4.842942 7.169929 26 C 3.729507 4.154865 4.445668 11.409061 4.326871 27 C 4.030595 4.346264 5.222408 11.625316 4.408458 28 C 5.023132 4.764537 6.571375 12.953404 5.095049 29 C 5.683511 5.015825 7.235561 14.018439 5.663667 30 C 5.470205 4.839169 6.701851 13.849113 5.593358 31 C 4.555186 4.406643 5.369306 12.608342 4.956815 32 H 2.100582 2.149256 6.786484 10.721279 1.081508 33 H 3.241406 2.154122 6.170326 12.580662 3.146326 34 H 3.399269 5.292181 1.989710 8.226850 4.614600 35 H 5.099672 5.956862 3.324717 10.958805 6.064954 36 H 7.237630 8.992991 3.354938 7.724249 8.510477 37 H 7.568788 9.598208 4.089833 5.644806 8.835218 38 H 8.785549 10.959052 5.844003 3.501651 9.976949 39 H 6.965708 9.218606 4.874755 3.502273 8.047638 40 H 5.352086 7.551384 2.495855 5.656996 6.583113 41 H 3.897009 4.617991 4.981204 10.846347 4.363734 42 H 6.598478 5.693550 8.310226 15.030728 6.432599 43 H 6.261232 5.406240 7.455270 14.743499 6.317636 44 H 3.293025 3.931947 3.902376 10.825557 4.122318 45 H 2.608930 4.223380 2.745968 9.091937 3.820708 46 H 5.619433 7.013378 2.953613 9.605011 6.670669 47 H 6.659908 7.854956 3.446597 10.513585 7.721506 48 H 5.936700 6.789768 4.154510 11.300984 6.793808 11 12 13 14 15 11 C 0.000000 12 C 2.516855 0.000000 13 C 3.406182 1.550647 0.000000 14 C 4.725226 2.537496 1.563254 0.000000 15 C 5.852443 3.902547 2.549494 1.528205 0.000000 16 C 5.414586 2.921257 2.515269 1.500201 2.483877 17 C 7.129308 4.677940 4.789396 3.907579 4.701811 18 C 6.753159 4.320206 4.268249 3.664190 4.342299 19 C 10.769553 8.945122 8.955613 8.913299 9.228736 20 C 7.585666 5.316969 5.292726 4.924404 5.457047 21 C 8.627802 6.411720 6.567761 6.147510 6.738726 22 C 9.574809 7.492339 7.636325 7.344245 7.850235 23 C 9.607980 7.655071 7.657443 7.541137 7.907264 24 C 8.685997 6.767525 6.599437 6.587301 6.852679 25 C 7.635104 5.551984 5.333312 5.223831 5.550068 26 C 3.228456 2.517036 1.519737 2.534325 3.010519 27 C 3.796514 3.591580 2.533340 3.617206 3.662409 28 C 4.369247 4.727049 3.805672 4.766798 4.675329 29 C 4.489413 5.080239 4.348630 5.128098 5.142930 30 C 4.008278 4.383785 3.844143 4.431438 4.701670 31 C 3.347603 3.097463 2.555423 3.134186 3.671512 32 H 3.128250 4.465890 5.134199 6.640629 7.563488 33 H 1.081903 2.837491 3.651837 4.751746 5.877673 34 H 4.609421 2.646002 1.926332 2.488752 3.037975 35 H 4.720645 2.756284 2.164507 1.094206 2.151048 36 H 8.006115 5.617292 5.841003 4.943708 5.712745 37 H 8.848028 6.599234 6.876128 6.320603 7.013411 38 H 10.433631 8.378334 8.611237 8.279167 8.823939 39 H 8.951434 7.203856 6.927571 7.060055 7.199901 40 H 7.036824 5.016406 4.583009 4.590937 4.791767 41 H 4.242793 3.840958 2.731490 3.856702 3.789171 42 H 5.306162 6.127151 5.432083 6.179292 6.111294 43 H 4.551581 5.057709 4.691922 5.110617 5.430721 44 H 2.670772 1.091950 2.190321 2.717672 4.166717 45 H 3.300795 1.092457 2.172822 2.818179 4.209159 46 H 6.134046 4.195559 2.777726 2.165461 1.092594 47 H 6.772159 4.701419 3.505257 2.169935 1.092199 48 H 5.793974 4.235603 2.808139 2.170151 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226768 1.375371 0.000000 19 C 7.733955 6.605800 5.692850 0.000000 20 C 3.590332 2.532463 1.463551 4.229348 0.000000 21 C 4.723024 3.010257 2.498918 3.714205 1.404352 22 C 5.977597 4.391468 3.769224 2.450815 2.425960 23 C 6.326332 5.207028 4.269134 1.423719 2.805629 24 C 5.537381 4.951826 3.761007 2.450530 2.426252 25 C 4.153634 3.776112 2.485103 3.715176 1.403710 26 C 3.854873 6.214296 5.755658 10.337486 6.779664 27 C 4.878126 7.236254 6.581979 10.618024 7.421298 28 C 6.130566 8.523543 7.933287 11.964831 8.802548 29 C 6.573205 8.959823 8.561817 12.989917 9.578953 30 C 5.858015 8.163636 7.951046 12.770884 9.098714 31 C 4.511777 6.796598 6.590404 11.510785 7.759085 32 H 7.003766 8.389749 7.605687 9.923575 7.883663 33 H 5.570453 7.337116 7.134720 11.540923 8.117840 34 H 2.480764 4.238303 3.232967 7.154894 3.845457 35 H 2.115100 4.248234 4.326859 9.800187 5.695700 36 H 3.488291 1.080459 2.219157 6.601987 2.938441 37 H 4.833723 2.704896 2.726232 4.579914 2.163737 38 H 6.867256 5.048200 4.643242 2.673871 3.409270 39 H 6.178148 5.896299 4.631341 2.673805 3.409654 40 H 3.770954 4.056252 2.687058 4.590035 2.152389 41 H 4.908822 7.161958 6.327437 9.883008 6.983334 42 H 7.638110 10.027012 9.640178 14.016853 10.652852 43 H 6.498440 8.708025 8.640266 13.647195 9.860356 44 H 3.158037 4.793846 4.745722 9.710019 5.898497 45 H 2.609209 3.905191 3.488864 7.993484 4.392064 46 H 2.768226 4.829406 4.180853 8.530400 5.057598 47 H 2.707224 4.544521 4.403854 9.393708 5.564407 48 H 3.437394 5.731775 5.397409 10.205297 6.504443 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428042 1.403281 0.000000 25 C 2.415020 2.789322 2.413186 1.384831 0.000000 26 C 8.075847 9.124752 9.075445 7.947167 6.723965 27 C 8.776412 9.696749 9.451405 8.209991 7.108758 28 C 10.157987 11.082345 10.818856 9.559401 8.479644 29 C 10.894505 11.917228 11.782269 10.580926 9.421861 30 C 10.347135 11.465798 11.491785 10.386396 9.142521 31 C 8.985245 10.124281 10.206019 9.149564 7.876173 32 H 8.843273 9.392934 9.069233 8.132925 7.499980 33 H 9.149278 10.190161 10.321974 9.422942 8.290858 34 H 5.205344 6.091625 5.910968 4.757039 3.562148 35 H 6.809750 8.078567 8.404559 7.536475 6.159256 36 H 2.898475 4.227011 5.275294 5.303244 4.311961 37 H 1.085376 2.131225 3.391030 3.874340 3.404064 38 H 2.146025 1.084664 2.159618 3.410366 3.873970 39 H 3.873868 3.410645 2.158439 1.084818 2.147426 40 H 3.397153 3.873827 3.396826 2.142186 1.084531 41 H 8.358403 9.165252 8.786858 7.490725 6.489464 42 H 11.973864 12.987664 12.827035 11.606777 10.467869 43 H 11.058791 12.228833 12.340172 11.284014 10.009078 44 H 6.893885 8.067059 8.382259 7.589221 6.330642 45 H 5.409135 6.476050 6.699621 5.911349 4.722059 46 H 6.401492 7.383612 7.272087 6.125453 4.904800 47 H 6.739969 7.889856 8.059879 7.112039 5.813666 48 H 7.804840 8.902327 8.906797 7.797274 6.522255 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386521 0.000000 29 C 2.829130 2.432030 1.386581 0.000000 30 C 2.446464 2.789040 2.382183 1.390810 0.000000 31 C 1.395474 2.379724 2.720437 2.394605 1.385353 32 H 5.237639 5.122324 5.741224 6.412633 6.498994 33 H 3.253744 4.003263 4.388340 4.176775 3.448347 34 H 3.190331 3.605286 4.991048 5.875216 5.632346 35 H 2.737984 4.009231 4.961069 5.021137 4.076623 36 H 7.258685 8.306569 9.587107 9.987511 9.142140 37 H 8.387923 9.225667 10.589873 11.211424 10.541534 38 H 10.113564 10.731060 12.117545 12.921195 12.422732 39 H 8.163872 8.243715 9.544848 10.661208 10.607300 40 H 5.881183 6.148837 7.502687 8.499075 8.314021 41 H 2.149372 1.082540 2.147437 3.406409 3.871449 42 H 3.912647 3.407850 2.148999 1.083724 2.163946 43 H 3.413123 3.872418 3.379949 2.163990 1.083938 44 H 2.846111 4.116544 5.077917 5.140601 4.188238 45 H 3.455266 4.438636 5.669703 6.125279 5.455392 46 H 3.358681 3.687255 4.794817 5.524231 5.312592 47 H 4.011462 4.715492 5.643488 5.992068 5.457667 48 H 2.671039 3.158490 3.924562 4.285019 3.936251 31 32 33 34 35 31 C 0.000000 32 H 5.942941 0.000000 33 H 2.912052 4.162306 0.000000 34 H 4.430079 5.248635 5.170929 0.000000 35 H 2.812189 7.062966 4.504251 3.499711 0.000000 36 H 7.778575 9.227206 8.192801 5.278836 5.188340 37 H 9.161230 9.330958 9.273270 5.754653 6.831107 38 H 11.066920 10.238286 11.031955 7.128446 8.952312 39 H 9.443469 8.107163 9.750249 5.014890 8.070608 40 H 7.103200 6.933257 7.699133 2.717447 5.607887 41 H 3.369262 4.920887 4.675888 3.168406 4.494787 42 H 3.388626 7.107012 4.938697 6.929029 6.026796 43 H 2.136638 7.245417 3.780989 6.553415 4.555283 44 H 2.920467 5.169857 2.582511 3.581820 2.488172 45 H 4.140212 4.686530 3.744548 2.450376 3.196383 46 H 4.317939 7.398094 6.336148 2.595499 3.060814 47 H 4.471767 8.579612 6.720839 3.866485 2.512161 48 H 3.144076 7.645955 5.715552 3.690405 2.476059 36 37 38 39 40 36 H 0.000000 37 H 2.232462 0.000000 38 H 4.672790 2.455179 0.000000 39 H 6.326131 4.959125 4.305895 0.000000 40 H 4.797685 4.301073 4.958484 2.472280 0.000000 41 H 8.237458 8.918781 10.222374 7.419581 5.479297 42 H 11.050168 12.294145 13.996211 11.648477 9.526891 43 H 9.632900 11.168200 13.152607 11.559243 9.226579 44 H 5.653084 6.919582 8.889855 8.111191 5.875670 45 H 4.797593 5.593631 7.334332 6.435457 4.341231 46 H 5.854323 6.833370 8.402489 6.359718 4.045844 47 H 5.453665 6.915334 8.807731 7.540576 5.182915 48 H 6.739954 8.084781 9.888349 8.064782 5.692541 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522323 0.000000 44 H 4.586398 6.145954 4.653214 0.000000 45 H 4.487193 7.182184 6.124261 1.771709 0.000000 46 H 3.496780 6.486274 6.159201 4.701264 4.368763 47 H 4.863770 6.910624 6.057239 4.822608 4.895405 48 H 3.481083 5.186679 4.660985 4.424845 4.774968 46 47 48 46 H 0.000000 47 H 1.773095 0.000000 48 H 1.772244 1.770136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401957 0.0701855 0.0646246 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7705329463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000503 -0.000261 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2437 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1353 254. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979469 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006545 -0.000028610 0.000014174 2 9 0.000011221 0.000018844 0.000011274 3 9 -0.000003387 -0.000000147 -0.000000565 4 8 -0.000062338 -0.000063731 0.000090567 5 7 -0.000124218 0.000164836 0.000074188 6 7 0.000033508 -0.000065224 -0.000117769 7 7 0.000002483 -0.000009744 -0.000009863 8 7 0.000011545 0.000020424 0.000001239 9 7 -0.010053833 0.006885527 -0.009594904 10 6 0.000003008 -0.000010802 -0.000017409 11 6 -0.000013413 0.000028147 0.000022381 12 6 0.000006249 -0.000048285 -0.000052052 13 6 0.000028086 -0.000013317 0.000000337 14 6 -0.000042685 0.000023109 -0.000099615 15 6 -0.000014115 -0.000005482 0.000006791 16 6 0.000016221 0.000009499 0.000013064 17 6 -0.000016074 0.000005045 0.000000429 18 6 0.000025511 -0.000011734 0.000002552 19 6 0.009787062 -0.006698278 0.009331632 20 6 -0.000041669 0.000028076 -0.000037299 21 6 0.000031495 -0.000032608 0.000075365 22 6 -0.000193093 0.000078196 0.000065459 23 6 0.000336299 -0.000229931 0.000323103 24 6 0.000042922 0.000030310 -0.000218868 25 6 0.000074382 -0.000036893 0.000023281 26 6 0.000125782 0.000013874 0.000015211 27 6 -0.000030168 -0.000047732 -0.000018127 28 6 -0.000003159 -0.000001821 -0.000001427 29 6 -0.000003331 -0.000001373 -0.000000336 30 6 -0.000004833 -0.000002625 -0.000000308 31 6 0.000017416 0.000023367 0.000006301 32 1 -0.000000508 0.000001449 0.000000019 33 1 -0.000007468 0.000003153 0.000013726 34 1 0.000005311 0.000009247 0.000000211 35 1 0.000009129 0.000013769 -0.000002709 36 1 0.000000660 0.000003063 0.000003267 37 1 0.000009530 -0.000004868 0.000007089 38 1 0.000003829 0.000002021 -0.000007744 39 1 -0.000006023 0.000002473 -0.000000217 40 1 0.000007008 -0.000004268 0.000004223 41 1 0.000001236 0.000004273 0.000000391 42 1 -0.000003927 -0.000001342 -0.000000588 43 1 -0.000001395 0.000001411 0.000001454 44 1 -0.000073847 -0.000114438 0.000053578 45 1 0.000119681 0.000062483 0.000013745 46 1 -0.000004234 -0.000002796 0.000004350 47 1 -0.000003314 0.000002633 -0.000002209 48 1 0.000004003 0.000000819 0.000002608 ------------------------------------------------------------------- Cartesian Forces: Max 0.010053833 RMS 0.001804398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510845 RMS 0.000962828 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 Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316912 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56965 0.00000 0.00000 0.00000 0.00000 2.56965 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66531 0.00000 0.00000 0.00000 0.00000 2.66531 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56764 -0.00000 0.00000 -0.00000 -0.00000 2.56763 R8 2.54936 0.00000 0.00000 0.00000 0.00000 2.54936 R9 2.73344 -0.00000 0.00000 -0.00001 -0.00001 2.73343 R10 2.50695 0.00000 0.00000 0.00000 0.00000 2.50695 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50101 -0.00000 0.00000 -0.00000 -0.00000 2.50101 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93030 0.00000 0.00000 0.00001 0.00001 2.93031 R19 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87188 R23 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R24 2.83497 -0.00000 0.00000 -0.00000 -0.00000 2.83497 R25 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63706 -0.00000 0.00000 -0.00001 -0.00001 2.63706 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61794 -0.00000 0.00000 -0.00000 -0.00000 2.61794 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85540 0.00000 0.00000 0.00000 0.00000 1.85540 A3 1.91514 0.00000 0.00000 0.00001 0.00001 1.91514 A4 2.12275 0.00001 0.00000 0.00003 0.00003 2.12278 A5 2.24038 -0.00002 0.00000 -0.00005 -0.00005 2.24033 A6 1.77555 -0.00000 0.00000 -0.00001 -0.00001 1.77554 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02251 0.00000 0.00000 0.00000 0.00000 2.02252 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13627 -0.00001 0.00000 -0.00002 -0.00002 2.13625 A14 2.21424 0.00001 0.00000 0.00002 0.00002 2.21427 A15 1.96466 0.00000 0.00000 0.00002 0.00002 1.96467 A16 1.88011 -0.00001 0.00000 -0.00004 -0.00004 1.88007 A17 1.88314 0.00001 0.00000 0.00005 0.00005 1.88318 A18 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A19 1.90871 -0.00001 0.00000 -0.00002 -0.00002 1.90869 A20 1.89196 -0.00000 0.00000 -0.00001 -0.00001 1.89195 A21 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A22 1.92680 0.00000 0.00000 0.00001 0.00001 1.92681 A23 1.86494 -0.00000 0.00000 -0.00001 -0.00001 1.86493 A24 1.90508 -0.00001 0.00000 -0.00002 -0.00002 1.90506 A25 1.92198 0.00001 0.00000 0.00004 0.00004 1.92202 A26 1.92981 -0.00001 0.00000 -0.00002 -0.00002 1.92979 A27 1.93922 0.00000 0.00000 0.00001 0.00001 1.93923 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88093 -0.00001 0.00000 -0.00002 -0.00002 1.88091 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90415 0.00000 0.00000 0.00001 0.00001 1.90415 A32 1.88856 -0.00000 0.00000 -0.00000 -0.00000 1.88855 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88843 0.00000 0.00000 0.00000 0.00000 1.88843 A39 1.98742 0.00000 0.00000 0.00002 0.00002 1.98744 A40 2.14095 -0.00001 0.00000 -0.00002 -0.00002 2.14092 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10148 0.00000 0.00000 0.00001 0.00001 2.10149 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99134 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08857 A47 2.20324 -0.00001 0.00000 -0.00004 -0.00004 2.20320 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07476 -0.00001 0.00000 -0.00004 -0.00004 2.07472 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09998 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09639 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09175 -0.00001 0.00000 -0.00004 -0.00004 2.09171 A66 2.10479 0.00000 0.00000 0.00001 0.00001 2.10479 A67 2.13643 -0.00000 0.00000 -0.00001 -0.00001 2.13642 A68 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08984 0.00000 0.00000 0.00000 0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 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0.00000 0.00000 0.00001 0.00001 -3.14126 D30 1.15039 0.00013 0.00000 0.00042 0.00042 1.15081 D31 -3.01927 0.00013 0.00000 0.00042 0.00042 -3.01885 D32 -0.89768 0.00012 0.00000 0.00040 0.00040 -0.89728 D33 -3.02667 0.00012 0.00000 0.00038 0.00038 -3.02629 D34 -0.91315 0.00012 0.00000 0.00038 0.00038 -0.91277 D35 1.20844 0.00011 0.00000 0.00036 0.00036 1.20880 D36 -0.94255 0.00011 0.00000 0.00036 0.00036 -0.94219 D37 1.17098 0.00011 0.00000 0.00036 0.00036 1.17134 D38 -2.99062 0.00011 0.00000 0.00034 0.00034 -2.99028 D39 -1.00571 0.00001 0.00000 0.00003 0.00003 -1.00567 D40 1.13339 0.00001 0.00000 0.00004 0.00004 1.13343 D41 -3.09093 0.00001 0.00000 0.00003 0.00003 -3.09090 D42 -3.11205 0.00001 0.00000 0.00004 0.00004 -3.11202 D43 -0.97296 0.00001 0.00000 0.00004 0.00004 -0.97292 D44 1.08591 0.00001 0.00000 0.00004 0.00004 1.08594 D45 1.05430 0.00001 0.00000 0.00002 0.00002 1.05432 D46 -3.08979 0.00001 0.00000 0.00002 0.00002 -3.08977 D47 -1.03093 0.00001 0.00000 0.00002 0.00002 -1.03091 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1.27587 D67 0.21908 0.00002 0.00000 0.00007 0.00007 0.21915 D68 -2.92668 0.00002 0.00000 0.00006 0.00006 -2.92662 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.11562 0.00000 0.00000 0.00001 0.00001 3.11562 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00838 0.00000 0.00000 0.00000 0.00000 3.00839 D74 -0.13393 0.00000 0.00000 0.00001 0.00001 -0.13393 D75 -0.14241 0.00000 0.00000 0.00001 0.00001 -0.14240 D76 2.99846 0.00000 0.00000 0.00001 0.00001 2.99847 D77 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D78 -0.01580 0.00000 0.00000 0.00000 0.00000 -0.01580 D79 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D82 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D83 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 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0.00000 -0.00002 -0.00002 -0.00576 D104 3.13334 -0.00000 0.00000 -0.00001 -0.00001 3.13334 D105 0.00058 0.00002 0.00000 0.00006 0.00006 0.00064 D106 3.11686 0.00001 0.00000 0.00003 0.00003 3.11689 D107 -3.11011 0.00002 0.00000 0.00005 0.00005 -3.11006 D108 0.00617 0.00000 0.00000 0.00001 0.00001 0.00619 D109 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14132 D110 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D113 -3.13753 0.00000 0.00000 0.00001 0.00001 -3.13752 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00294 0.00000 0.00000 0.00001 0.00001 0.00295 D116 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D117 -0.00263 -0.00000 0.00000 -0.00001 -0.00001 -0.00265 D118 3.13362 -0.00001 0.00000 -0.00002 -0.00002 3.13361 D119 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D120 -0.00437 -0.00000 0.00000 -0.00001 -0.00001 -0.00438 D121 3.11464 -0.00001 0.00000 -0.00004 -0.00004 3.11460 D122 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D123 -0.02174 -0.00001 0.00000 -0.00003 -0.00003 -0.02177 D124 -3.13836 0.00000 0.00000 0.00001 0.00001 -3.13835 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031931 0.000006 NO RMS Displacement 0.003169 0.000004 NO Predicted change in Energy=-8.308935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897991 8.113211 6.742231 2 9 0 -1.870146 10.892881 2.948024 3 9 0 2.408867 9.395928 -0.037268 4 8 0 1.162879 8.353253 4.470868 5 7 0 1.094476 11.270881 4.969831 6 7 0 2.339922 11.027795 5.455553 7 7 0 2.332632 12.892394 4.149519 8 7 0 -0.469131 7.312529 6.523931 9 7 0 3.571486 3.996229 12.057431 10 6 0 3.033527 12.031027 4.933675 11 6 0 1.115648 12.374136 4.193713 12 6 0 0.000142 10.351985 5.194175 13 6 0 0.024976 9.147341 4.218092 14 6 0 -1.279229 8.306596 4.407772 15 6 0 -1.282044 7.081491 3.494252 16 6 0 -1.425005 7.885154 5.840160 17 6 0 -2.154108 7.389827 8.104149 18 6 0 -0.859139 7.027280 7.815535 19 6 0 2.826094 4.506508 11.345910 20 6 0 0.083429 6.383304 8.731305 21 6 0 -0.220182 6.221293 10.092943 22 6 0 0.672118 5.606643 10.952894 23 6 0 1.903487 5.137837 10.465483 24 6 0 2.220008 5.296904 9.107371 25 6 0 1.317663 5.912421 8.256305 26 6 0 0.139958 9.638307 2.784450 27 6 0 1.235007 9.279906 1.996362 28 6 0 1.340056 9.759703 0.699750 29 6 0 0.390881 10.597925 0.134896 30 6 0 -0.702613 10.967040 0.911023 31 6 0 -0.805302 10.486603 2.206336 32 1 0 4.089324 12.146305 5.137790 33 1 0 0.228763 12.757579 3.706967 34 1 0 1.000886 7.905841 5.321284 35 1 0 -2.129139 8.946314 4.151440 36 1 0 -2.706053 7.259288 9.023776 37 1 0 -1.161438 6.588747 10.489218 38 1 0 0.427836 5.488934 12.003103 39 1 0 3.170199 4.934961 8.729302 40 1 0 1.560262 6.029774 7.205797 41 1 0 1.999328 8.629896 2.402801 42 1 0 0.508367 10.952863 -0.882294 43 1 0 -1.472810 11.625659 0.526395 44 1 0 -0.931099 10.913142 5.092960 45 1 0 0.073130 9.987342 6.221389 46 1 0 -0.411423 6.453745 3.698495 47 1 0 -2.183595 6.485155 3.650740 48 1 0 -1.250263 7.383131 2.444128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814461 0.000000 3 F 8.704580 5.427964 0.000000 4 O 4.659117 4.238869 4.791967 0.000000 5 N 5.389997 3.608264 5.505825 2.960777 0.000000 6 N 6.130748 4.902100 5.730518 3.083539 1.358733 7 N 7.544677 4.806764 5.455298 4.698445 2.198919 8 N 2.566731 5.250608 7.461419 2.821637 4.530855 9 N 9.330329 12.655294 13.296247 9.074193 10.454196 10 C 7.335057 5.411488 5.660761 4.152052 2.083039 11 C 6.384334 3.558205 5.333230 4.030700 1.349065 12 C 3.975898 2.972497 5.838150 2.422821 1.446467 13 C 3.998054 2.872538 4.883935 1.410424 2.493665 14 C 2.847365 3.028022 5.877676 2.443369 3.838928 15 C 3.771617 3.894987 5.608126 2.923834 5.037476 16 C 1.742248 4.196311 7.178105 2.965000 4.309108 17 C 1.712153 6.240004 9.546091 5.013115 5.953136 18 C 2.547184 6.297433 8.829319 4.127173 5.470173 19 C 8.183356 11.548373 12.395857 8.051704 9.455667 20 C 3.979681 7.589406 9.558841 4.816351 6.249745 21 C 4.687994 8.694595 10.936699 6.169752 7.312520 22 C 6.062858 9.923980 11.754091 7.057009 8.249790 23 C 6.765327 10.191812 11.344362 6.842720 8.274716 24 C 6.302332 9.272641 10.023078 5.652959 7.353534 25 C 4.990755 7.946380 9.061396 4.506789 6.289978 26 C 5.217191 2.375128 3.628883 2.354089 2.890033 27 C 6.400478 3.626200 2.350970 2.643307 3.581236 28 C 7.561981 4.079734 1.348290 4.028750 4.536249 29 C 7.787641 3.621179 2.355144 4.943196 4.931988 30 C 6.853247 2.349043 3.612335 4.794209 4.449243 31 C 5.530522 1.359800 4.068687 3.681443 3.444002 32 H 8.225731 6.471587 6.096699 4.836953 3.124691 33 H 6.368640 2.908352 5.483872 4.566641 2.134140 34 H 4.154916 4.774682 5.737321 0.974488 3.384637 35 H 2.827966 2.303131 6.192005 3.360229 4.057717 36 H 2.443660 7.128570 10.622155 6.074074 6.853567 37 H 4.402218 8.711914 11.464479 6.688533 7.581238 38 H 6.754609 10.792490 12.812480 8.091921 9.129198 39 H 7.132507 9.712109 9.865729 5.817930 7.654158 40 H 4.942835 7.317523 8.032006 3.610582 5.717141 41 H 6.563638 4.515661 2.590070 2.247906 3.792519 42 H 8.820446 4.509130 2.598079 5.986877 5.889993 43 H 7.280456 2.561079 4.511855 5.763191 5.144020 44 H 3.798470 2.341575 6.306866 3.365231 2.060604 45 H 3.551226 3.912958 6.706432 2.630993 2.063254 46 H 4.266283 4.732548 5.528689 2.585172 5.204693 47 H 3.566265 4.474383 6.569985 3.919348 5.948858 48 H 4.660656 3.599516 4.857769 3.297282 5.195342 6 7 8 9 10 6 N 0.000000 7 N 2.276513 0.000000 8 N 4.778642 6.680016 0.000000 9 N 9.723397 11.967104 7.612099 0.000000 10 C 1.326620 1.359452 6.087837 10.751524 0.000000 11 C 2.214435 1.323478 5.793212 11.749830 2.084113 12 C 2.449410 3.603539 3.350636 10.012713 3.476847 13 C 3.228993 4.399478 2.987904 10.028306 4.228367 14 C 4.647691 5.843096 2.474381 10.031251 5.722572 15 C 5.704266 6.874725 3.145339 10.315214 6.722648 16 C 4.919227 6.484640 1.307339 8.873732 6.155363 17 C 6.359731 8.127003 2.311322 7.741278 7.648804 18 C 5.639824 7.617521 1.379026 6.841885 6.963867 19 C 8.801128 11.061403 6.479486 1.149894 9.888285 20 C 6.115031 8.271634 2.457902 5.378455 7.417671 21 C 7.152760 9.292187 3.740403 4.815275 8.423638 22 C 7.898811 10.105711 4.881415 3.495679 9.114821 23 C 7.744771 10.010431 5.088658 2.572895 8.910329 24 C 6.796562 9.071077 4.238912 3.495870 7.964293 25 C 5.920834 8.161855 2.855530 4.816645 7.170872 26 C 3.728983 4.154553 4.445667 11.384050 4.326317 27 C 4.030132 4.346371 5.222408 11.601788 4.408078 28 C 5.022495 4.764437 6.571370 12.930345 5.094396 29 C 5.682688 5.015195 7.235553 13.994480 5.662653 30 C 5.469321 4.838136 6.701843 13.823984 5.592185 31 C 4.554419 4.405725 5.369300 12.582738 4.955828 32 H 2.100582 2.149255 6.787216 10.703893 1.081508 33 H 3.241404 2.154133 6.170164 12.556484 3.146330 34 H 3.399653 5.292664 1.989807 8.201752 4.615087 35 H 5.099586 5.956420 3.324695 10.931842 6.064690 36 H 7.238489 8.993254 3.354978 7.697929 8.511240 37 H 7.569838 9.598764 4.089823 5.619699 8.836300 38 H 8.786664 10.959848 5.843918 3.480467 9.978248 39 H 6.966305 9.219364 4.874547 3.481191 8.048578 40 H 5.352703 7.552015 2.495764 5.631934 6.583926 41 H 3.896822 4.618550 4.981211 10.823791 4.363780 42 H 6.597614 5.692878 8.310217 15.007129 6.431513 43 H 6.260269 5.404908 7.455260 14.717945 6.316289 44 H 3.293053 3.931852 3.901988 10.799112 4.122293 45 H 2.609098 4.223425 2.745944 9.065943 3.820838 46 H 5.619527 7.013520 2.953630 9.579914 6.670789 47 H 6.659965 7.854794 3.446616 10.487525 7.721462 48 H 5.936472 6.789512 4.154509 11.275459 6.793500 11 12 13 14 15 11 C 0.000000 12 C 2.516818 0.000000 13 C 3.406225 1.550652 0.000000 14 C 4.725054 2.537486 1.563260 0.000000 15 C 5.852372 3.902546 2.549505 1.528204 0.000000 16 C 5.414487 2.921232 2.515287 1.500201 2.483867 17 C 7.129246 4.677940 4.789436 3.907567 4.701778 18 C 6.753239 4.320133 4.268244 3.664147 4.342265 19 C 10.769360 8.944241 8.954853 8.912470 9.227994 20 C 7.585860 5.316828 5.292675 4.924310 5.456987 21 C 8.628026 6.411637 6.567780 6.147458 6.738710 22 C 9.575083 7.492174 7.636288 7.344123 7.850176 23 C 9.608320 7.654852 7.657338 7.540994 7.907178 24 C 8.686245 6.767182 6.599172 6.587043 6.852461 25 C 7.635393 5.551777 5.333189 5.223709 5.549986 26 C 3.228429 2.517073 1.519736 2.534308 3.010517 27 C 3.796954 3.591692 2.533344 3.617128 3.662274 28 C 4.369599 4.727158 3.805674 4.766718 4.675197 29 C 4.489344 5.080302 4.348629 5.128053 5.142884 30 C 4.007748 4.383782 3.844137 4.431444 4.701733 31 C 3.347013 3.097425 2.555415 3.134223 3.671620 32 H 3.128248 4.465890 5.134059 6.640607 7.563409 33 H 1.081904 2.837418 3.651931 4.751465 5.877564 34 H 4.609798 2.645990 1.926331 2.488781 3.037987 35 H 4.720211 2.756273 2.164501 1.094208 2.151053 36 H 8.006034 5.617305 5.841050 4.943701 5.712710 37 H 8.848120 6.599145 6.876119 6.320512 7.013337 38 H 10.433871 8.378168 8.611193 8.279031 8.823859 39 H 8.951763 7.203508 6.927307 7.059813 7.199708 40 H 7.037134 5.016184 4.582871 4.590814 4.791698 41 H 4.243534 3.841107 2.731501 3.856601 3.788961 42 H 5.306096 6.127219 5.432081 6.179241 6.111239 43 H 4.550775 5.057667 4.691913 5.110649 5.430840 44 H 2.670641 1.091949 2.190327 2.717492 4.166603 45 H 3.300772 1.092456 2.172814 2.818331 4.209245 46 H 6.134184 4.195559 2.777748 2.165460 1.092594 47 H 6.771995 4.701411 3.505268 2.169936 1.092199 48 H 5.793852 4.235607 2.808135 2.170144 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429523 0.000000 18 C 2.226714 1.375385 0.000000 19 C 7.733070 6.604919 5.691993 0.000000 20 C 3.590215 2.532388 1.463481 4.228562 0.000000 21 C 4.722943 3.010124 2.498894 3.713517 1.404452 22 C 5.977423 4.391202 3.769083 2.450382 2.425946 23 C 6.326154 5.206865 4.268996 1.423001 2.805561 24 C 5.537131 4.951735 3.760876 2.450128 2.426244 25 C 4.153511 3.776119 2.485087 3.714514 1.403812 26 C 3.854870 6.214306 5.755646 10.336793 6.779626 27 C 4.878093 7.236267 6.581986 10.617483 7.421314 28 C 6.130523 8.523533 7.933283 11.964326 8.802560 29 C 6.573174 8.959791 8.561791 12.989321 9.578925 30 C 5.858008 8.163598 7.951005 12.770165 9.098643 31 C 4.511790 6.796579 6.590365 11.510012 7.759003 32 H 7.004182 8.390698 7.606709 9.924868 7.884968 33 H 5.570098 7.336624 7.134436 11.540353 8.117665 34 H 2.480848 4.238466 3.233086 7.154228 3.845529 35 H 2.115099 4.248198 4.326798 9.799317 5.695581 36 H 3.488295 1.080462 2.219182 6.601118 2.938384 37 H 4.833620 2.704751 2.726221 4.579307 2.163830 38 H 6.867078 5.047938 4.643118 2.673706 3.409278 39 H 6.177918 5.896221 4.631234 2.673690 3.409669 40 H 3.770837 4.056270 2.687061 4.589467 2.152485 41 H 4.908782 7.161995 6.327472 9.882565 6.983395 42 H 7.638073 10.026971 9.640150 14.016288 10.652827 43 H 6.498444 8.707973 8.640210 13.646421 9.860259 44 H 3.157684 4.793408 4.745262 9.708802 5.897987 45 H 2.609395 3.905440 3.488895 7.992438 4.391910 46 H 2.768214 4.829388 4.180838 8.529725 5.057570 47 H 2.707216 4.544464 4.403817 9.392959 5.564343 48 H 3.437383 5.731738 5.397372 10.204576 6.504382 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428551 1.403552 0.000000 25 C 2.415286 2.789592 2.413222 1.384703 0.000000 26 C 8.075875 9.124746 9.075381 7.946931 6.723869 27 C 8.776521 9.696865 9.451435 8.209810 7.108704 28 C 10.158088 11.082465 10.818902 9.559235 8.479599 29 C 10.894540 11.917260 11.782257 10.580729 9.421792 30 C 10.347101 11.465728 11.491695 10.386157 9.142420 31 C 8.985199 10.124182 10.205897 9.149303 7.876055 32 H 8.844838 9.394675 9.070878 8.134261 7.501237 33 H 9.149059 10.189991 10.321953 9.422902 8.290861 34 H 5.205520 6.091752 5.910950 4.756813 3.562081 35 H 6.809649 8.078380 8.404387 7.536214 6.159129 36 H 2.898294 4.226674 5.275124 5.303208 4.312001 37 H 1.085367 2.131069 3.391087 3.874602 3.404301 38 H 2.145924 1.084651 2.159882 3.410868 3.874227 39 H 3.874125 3.411148 2.158713 1.084804 2.147334 40 H 3.397392 3.874091 3.396898 2.142043 1.084524 41 H 8.358581 9.165460 8.786952 7.490581 6.489441 42 H 11.973903 12.987708 12.827039 11.606592 10.467808 43 H 11.058711 12.228702 12.340044 11.283758 10.008963 44 H 6.893380 8.066478 8.381708 7.588617 6.330158 45 H 5.409075 6.475836 6.699272 5.910853 4.721729 46 H 6.401529 7.383627 7.272039 6.125247 4.904732 47 H 6.739926 7.889762 8.059791 7.111855 5.813610 48 H 7.804826 8.902279 8.906718 7.797046 6.522165 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408515 1.386522 0.000000 29 C 2.829128 2.432032 1.386582 0.000000 30 C 2.446464 2.789041 2.382183 1.390809 0.000000 31 C 1.395470 2.379720 2.720431 2.394600 1.385352 32 H 5.236960 5.121713 5.740256 6.411311 6.497606 33 H 3.254041 4.004111 4.389258 4.177329 3.448303 34 H 3.190323 3.605270 4.991033 5.875205 5.632339 35 H 2.737940 4.009130 4.960955 5.021050 4.076592 36 H 7.258698 8.306588 9.587100 9.987477 9.142098 37 H 8.387902 9.225719 10.589907 11.211387 10.541432 38 H 10.113542 10.731164 12.117649 12.921204 12.422632 39 H 8.163644 8.243543 9.544698 10.661031 10.607079 40 H 5.881078 6.148769 7.502633 8.499005 8.313926 41 H 2.149373 1.082539 2.147436 3.406410 3.871450 42 H 3.912645 3.407851 2.149000 1.083724 2.163946 43 H 3.413122 3.872419 3.379950 2.163990 1.083938 44 H 2.846329 4.116844 5.078274 5.140953 4.188521 45 H 3.455263 4.438612 5.669693 6.125290 5.455416 46 H 3.358710 3.687164 4.794738 5.524234 5.312685 47 H 4.011449 4.715340 5.643325 5.991991 5.457713 48 H 2.671022 3.158294 3.924373 4.284952 3.936335 31 32 33 34 35 31 C 0.000000 32 H 5.941834 0.000000 33 H 2.911789 4.162312 0.000000 34 H 4.430072 5.249158 5.171223 0.000000 35 H 2.812199 7.062727 4.503665 3.499739 0.000000 36 H 7.778554 9.228271 8.192241 5.279003 5.188309 37 H 9.161127 9.332456 9.272868 5.754818 6.830959 38 H 11.066796 10.240099 11.031714 7.128572 8.952107 39 H 9.443220 8.108467 9.750346 5.014642 8.070363 40 H 7.103085 6.934317 7.699224 2.717337 5.607761 41 H 3.369259 4.920709 4.676913 3.168389 4.494674 42 H 3.388622 7.105559 4.939280 6.929018 6.026703 43 H 2.136637 7.243851 3.780560 6.553409 4.555283 44 H 2.920678 5.169850 2.582287 3.581697 2.488006 45 H 4.140236 4.686697 3.744430 2.450217 3.196626 46 H 4.318057 7.398212 6.336264 2.595504 3.060818 47 H 4.471865 8.579595 6.720561 3.866521 2.512164 48 H 3.144213 7.645577 5.715504 3.690383 2.476061 36 37 38 39 40 36 H 0.000000 37 H 2.232259 0.000000 38 H 4.672452 2.455042 0.000000 39 H 6.326100 4.959374 4.306415 0.000000 40 H 4.797728 4.301274 4.958734 2.472161 0.000000 41 H 8.237506 8.918906 10.222575 7.419441 5.479250 42 H 11.050123 12.294106 13.996230 11.648316 9.526830 43 H 9.632838 11.168047 13.152440 11.559007 9.226476 44 H 5.652648 6.919035 8.889253 8.110627 5.875223 45 H 4.797866 5.593655 7.334147 6.434906 4.340848 46 H 5.854302 6.833350 8.402484 6.359539 4.045795 47 H 5.453601 6.915224 8.807611 7.540424 5.182882 48 H 6.739914 8.084703 9.888277 8.064579 5.692461 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954920 2.522324 0.000000 44 H 4.586674 6.146324 4.653456 0.000000 45 H 4.487150 7.182198 6.124293 1.771704 0.000000 46 H 3.496595 6.486270 6.159339 4.701151 4.368764 47 H 4.863549 6.910533 6.057353 4.822428 4.895545 48 H 3.480801 5.186603 4.661145 4.424835 4.775038 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403628 0.0702325 0.0646763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6579047207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000576 0.000211 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2604 496. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904916 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007497 0.000003500 -0.000063324 2 9 0.000010767 0.000021445 0.000010017 3 9 -0.000000714 -0.000000829 -0.000002784 4 8 -0.000054983 -0.000057426 0.000080317 5 7 -0.000123812 0.000166732 0.000072266 6 7 0.000031280 -0.000064243 -0.000118910 7 7 0.000006652 -0.000008097 -0.000009824 8 7 -0.000000188 0.000027039 0.000025385 9 7 0.030556480 -0.020916754 0.029144103 10 6 0.000003744 -0.000008572 -0.000018921 11 6 -0.000014079 0.000025901 0.000025284 12 6 0.000003267 -0.000052004 -0.000050957 13 6 0.000018309 -0.000020230 -0.000000194 14 6 -0.000040983 0.000017842 -0.000096212 15 6 -0.000011791 0.000003641 0.000002773 16 6 -0.000052154 0.000044476 -0.000010788 17 6 0.000051450 -0.000024031 0.000001117 18 6 -0.000076039 0.000024790 -0.000009627 19 6 -0.029720652 0.020349792 -0.028354964 20 6 0.000133480 -0.000082402 0.000115461 21 6 -0.000088201 0.000096651 -0.000228629 22 6 0.000598444 -0.000235376 -0.000198649 23 6 -0.001012120 0.000697930 -0.000984768 24 6 -0.000122833 -0.000091592 0.000661447 25 6 -0.000219517 0.000117662 -0.000070885 26 6 0.000130542 0.000015379 0.000019254 27 6 -0.000031548 -0.000046913 -0.000020141 28 6 -0.000006134 -0.000000928 -0.000000319 29 6 -0.000001930 -0.000001892 -0.000001301 30 6 -0.000006077 -0.000002192 -0.000000027 31 6 0.000018343 0.000022902 0.000006102 32 1 -0.000000213 0.000001700 -0.000000111 33 1 -0.000007348 0.000002696 0.000013505 34 1 -0.000007002 0.000001167 0.000014617 35 1 0.000009255 0.000014043 -0.000005346 36 1 0.000007583 0.000000172 -0.000000620 37 1 -0.000018843 0.000014796 -0.000017576 38 1 0.000001671 -0.000004766 0.000023922 39 1 0.000023527 -0.000009111 -0.000005464 40 1 -0.000018048 0.000011359 -0.000015018 41 1 0.000001174 0.000003999 0.000001547 42 1 -0.000003853 -0.000001336 -0.000000829 43 1 -0.000001487 0.000001619 0.000001166 44 1 -0.000074371 -0.000115745 0.000054461 45 1 0.000119450 0.000060177 0.000012579 46 1 -0.000003572 -0.000003499 0.000004505 47 1 -0.000004202 0.000003043 -0.000000717 48 1 0.000004774 -0.000002512 -0.000002928 ------------------------------------------------------------------- Cartesian Forces: Max 0.030556480 RMS 0.005480888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121962 RMS 0.002924064 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 -- RFO/linear search Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315028 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56965 0.00000 0.00000 0.00000 0.00000 2.56965 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66531 -0.00000 0.00000 -0.00000 -0.00000 2.66531 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56763 -0.00000 0.00000 -0.00000 -0.00000 2.56763 R8 2.54936 -0.00000 0.00000 -0.00000 -0.00000 2.54936 R9 2.73343 0.00000 0.00000 0.00000 0.00000 2.73343 R10 2.50695 0.00000 0.00000 0.00000 0.00000 2.50695 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50101 0.00000 0.00000 0.00000 0.00000 2.50101 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93031 -0.00000 0.00000 -0.00000 -0.00000 2.93031 R19 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87188 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88789 R24 2.83497 0.00000 0.00000 0.00000 0.00000 2.83497 R25 2.06775 0.00000 0.00000 0.00000 0.00000 2.06776 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59907 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61794 0.00000 0.00000 0.00000 0.00000 2.61794 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85540 -0.00001 0.00000 -0.00002 -0.00002 1.85539 A3 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A4 2.12278 0.00001 0.00000 0.00001 0.00001 2.12279 A5 2.24033 -0.00002 0.00000 -0.00002 -0.00002 2.24031 A6 1.77554 0.00000 0.00000 0.00000 0.00000 1.77554 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13625 -0.00001 0.00000 -0.00001 -0.00001 2.13624 A14 2.21427 0.00001 0.00000 0.00001 0.00001 2.21427 A15 1.96467 0.00001 0.00000 0.00001 0.00001 1.96468 A16 1.88007 -0.00001 0.00000 -0.00002 -0.00002 1.88005 A17 1.88318 0.00002 0.00000 0.00002 0.00002 1.88320 A18 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A19 1.90869 -0.00001 0.00000 -0.00001 -0.00001 1.90868 A20 1.89195 -0.00000 0.00000 -0.00000 -0.00000 1.89195 A21 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86493 A24 1.90506 -0.00001 0.00000 -0.00001 -0.00001 1.90504 A25 1.92202 0.00001 0.00000 0.00001 0.00001 1.92203 A26 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A27 1.93923 0.00001 0.00000 0.00001 0.00001 1.93923 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88091 0.00000 0.00000 0.00000 0.00000 1.88091 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92344 A31 1.90415 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A32 1.88855 0.00001 0.00000 0.00001 0.00001 1.88856 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14092 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20324 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09175 A66 2.10479 -0.00000 0.00000 -0.00000 -0.00000 2.10479 A67 2.13642 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13919 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08269 0.00000 0.00000 0.00000 0.00000 2.08269 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 A83 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D2 3.13772 -0.00001 0.00000 -0.00001 -0.00001 3.13771 D3 0.00471 0.00000 0.00000 0.00000 0.00000 0.00472 D4 -3.12102 0.00000 0.00000 0.00000 0.00000 -3.12102 D5 1.24394 -0.00001 0.00000 -0.00001 -0.00001 1.24393 D6 -0.85642 0.00000 0.00000 0.00000 0.00000 -0.85642 D7 -2.95579 0.00000 0.00000 0.00000 0.00000 -2.95579 D8 0.00868 0.00001 0.00000 0.00001 0.00001 0.00869 D9 3.05210 -0.00004 0.00000 -0.00004 -0.00004 3.05206 D10 -0.01067 -0.00001 0.00000 -0.00001 -0.00001 -0.01067 D11 -3.13448 -0.00001 0.00000 -0.00001 -0.00001 -3.13449 D12 -3.04562 0.00004 0.00000 0.00004 0.00004 -3.04558 D13 0.11375 0.00004 0.00000 0.00004 0.00004 0.11379 D14 -1.40485 0.00010 0.00000 0.00010 0.00010 -1.40475 D15 2.74201 0.00010 0.00000 0.00011 0.00011 2.74212 D16 0.70284 0.00010 0.00000 0.00011 0.00011 0.70295 D17 1.61881 0.00004 0.00000 0.00005 0.00005 1.61886 D18 -0.51751 0.00005 0.00000 0.00005 0.00005 -0.51746 D19 -2.55669 0.00005 0.00000 0.00005 0.00005 -2.55663 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D21 3.12772 -0.00000 0.00000 -0.00000 -0.00000 3.12771 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D24 0.00733 0.00000 0.00000 0.00000 0.00000 0.00734 D25 3.13016 0.00001 0.00000 0.00001 0.00001 3.13017 D26 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D27 3.14081 0.00000 0.00000 0.00001 0.00001 3.14081 D28 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D29 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D30 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0.00003 0.00003 0.21918 D68 -2.92662 0.00002 0.00000 0.00002 0.00002 -2.92660 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D71 3.11562 0.00000 0.00000 0.00000 0.00000 3.11563 D72 -0.01722 0.00000 0.00000 0.00000 0.00000 -0.01722 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00839 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14240 -0.00000 0.00000 -0.00000 -0.00000 -0.14240 D76 2.99847 -0.00000 0.00000 -0.00000 -0.00000 2.99847 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D82 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D83 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11706 -0.00001 0.00000 -0.00001 -0.00001 -3.11707 D102 0.02204 -0.00001 0.00000 -0.00001 -0.00001 0.02203 D103 -0.00576 -0.00001 0.00000 -0.00001 -0.00001 -0.00577 D104 3.13334 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D105 0.00064 0.00002 0.00000 0.00002 0.00002 0.00066 D106 3.11689 0.00001 0.00000 0.00001 0.00001 3.11689 D107 -3.11006 0.00002 0.00000 0.00002 0.00002 -3.11004 D108 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D109 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D110 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D113 -3.13752 0.00000 0.00000 0.00000 0.00000 -3.13752 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D116 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D117 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D118 3.13361 -0.00001 0.00000 -0.00001 -0.00001 3.13360 D119 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D120 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D121 3.11460 -0.00001 0.00000 -0.00001 -0.00001 3.11459 D122 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D123 -0.02177 -0.00001 0.00000 -0.00001 -0.00001 -0.02178 D124 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13834 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031461 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.222816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898558 8.113721 6.741592 2 9 0 -1.870046 10.893432 2.947475 3 9 0 2.409016 9.395836 -0.037428 4 8 0 1.162506 8.353401 4.470610 5 7 0 1.094198 11.271140 4.969485 6 7 0 2.339675 11.028015 5.455107 7 7 0 2.332318 12.892676 4.149159 8 7 0 -0.469747 7.312878 6.523521 9 7 0 3.588135 3.984190 12.074078 10 6 0 3.033257 12.031264 4.933226 11 6 0 1.115331 12.374428 4.193414 12 6 0 -0.000132 10.352233 5.193809 13 6 0 0.024705 9.147597 4.217717 14 6 0 -1.279591 8.306975 4.407263 15 6 0 -1.282430 7.081864 3.493752 16 6 0 -1.425537 7.885568 5.839647 17 6 0 -2.154799 7.390280 8.103594 18 6 0 -0.859841 7.027645 7.815109 19 6 0 2.825625 4.506272 11.346194 20 6 0 0.082680 6.383585 8.730981 21 6 0 -0.220914 6.221561 10.092518 22 6 0 0.671469 5.606781 10.952510 23 6 0 1.902620 5.137980 10.465295 24 6 0 2.219116 5.297025 9.107454 25 6 0 1.316845 5.912637 8.256169 26 6 0 0.139885 9.638553 2.784086 27 6 0 1.234955 9.279995 1.996098 28 6 0 1.340189 9.759768 0.699492 29 6 0 0.391184 10.598119 0.134546 30 6 0 -0.702327 10.967396 0.910574 31 6 0 -0.805200 10.486982 2.205881 32 1 0 4.089069 12.146522 5.137275 33 1 0 0.228414 12.757895 3.706745 34 1 0 1.000367 7.906006 5.321016 35 1 0 -2.129417 8.946769 4.150839 36 1 0 -2.706824 7.259782 9.023176 37 1 0 -1.162167 6.589055 10.488792 38 1 0 0.427152 5.489066 12.002724 39 1 0 3.169325 4.935014 8.729461 40 1 0 1.559559 6.029954 7.205677 41 1 0 1.999147 8.629880 2.402610 42 1 0 0.508812 10.953034 -0.882636 43 1 0 -1.472392 11.626127 0.525873 44 1 0 -0.931367 10.913399 5.092588 45 1 0 0.072833 9.987572 6.221019 46 1 0 -0.411889 6.454036 3.698089 47 1 0 -2.184054 6.485616 3.650156 48 1 0 -1.250515 7.383487 2.443625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814556 0.000000 3 F 8.704555 5.427966 0.000000 4 O 4.659083 4.238876 4.791958 0.000000 5 N 5.389968 3.608037 5.505878 2.960869 0.000000 6 N 6.130843 4.901845 5.730336 3.083589 1.358732 7 N 7.544613 4.806338 5.455391 4.698597 2.198921 8 N 2.566716 5.250648 7.461370 2.821592 4.530871 9 N 9.357651 12.681650 13.317838 9.098704 10.478293 10 C 7.335105 5.411123 5.660615 4.152156 2.083039 11 C 6.384211 3.557835 5.333447 4.030846 1.349065 12 C 3.975858 2.972456 5.838196 2.422824 1.446468 13 C 3.998038 2.872548 4.883935 1.410423 2.493673 14 C 2.847365 3.028098 5.877647 2.443360 3.838912 15 C 3.771612 3.895094 5.608073 2.923828 5.037477 16 C 1.742226 4.196367 7.178072 2.964978 4.309100 17 C 1.712190 6.240090 9.546042 5.013052 5.953125 18 C 2.547228 6.297514 8.829275 4.127128 5.470200 19 C 8.184273 11.549183 12.396300 8.052330 9.456411 20 C 3.979802 7.589519 9.558792 4.816323 6.249817 21 C 4.688151 8.694692 10.936561 6.169639 7.312540 22 C 6.063141 9.924140 11.753924 7.056916 8.249864 23 C 6.765524 10.191951 11.344293 6.842730 8.274850 24 C 6.302513 9.272883 10.023232 5.653157 7.353794 25 C 4.990826 7.946498 9.061416 4.506840 6.290105 26 C 5.217192 2.375129 3.628886 2.354088 2.889986 27 C 6.400456 3.626200 2.350972 2.643300 3.581271 28 C 7.561972 4.079734 1.348292 4.028743 4.536253 29 C 7.787663 3.621179 2.355145 4.943192 4.931919 30 C 6.853296 2.349043 3.612336 4.794208 4.449103 31 C 5.530568 1.359801 4.068688 3.681444 3.443853 32 H 8.225828 6.471206 6.096426 4.837042 3.124692 33 H 6.368407 2.907963 5.484278 4.566792 2.134135 34 H 4.154853 4.774691 5.737317 0.974495 3.384746 35 H 2.827993 2.303227 6.191980 3.360223 4.057657 36 H 2.443687 7.128658 10.622104 6.074009 6.853552 37 H 4.402406 8.712073 11.464409 6.688463 7.581283 38 H 6.754900 10.792674 12.812334 8.091842 9.129282 39 H 7.132673 9.712331 9.865868 5.818119 7.654416 40 H 4.942900 7.317642 8.032018 3.610630 5.717267 41 H 6.563589 4.515662 2.590071 2.247895 3.792629 42 H 8.820471 4.509131 2.598079 5.986872 5.889922 43 H 7.280529 2.561079 4.511856 5.763191 5.143839 44 H 3.798322 2.341587 6.306998 3.365227 2.060593 45 H 3.551265 3.912985 6.706419 2.630938 2.063267 46 H 4.266261 4.732639 5.528633 2.585168 5.204732 47 H 3.566261 4.474506 6.569928 3.919340 5.948849 48 H 4.660665 3.599638 4.857710 3.297282 5.195333 6 7 8 9 10 6 N 0.000000 7 N 2.276514 0.000000 8 N 4.778766 6.680068 0.000000 9 N 9.746020 11.989268 7.639061 0.000000 10 C 1.326621 1.359451 6.087959 10.772885 0.000000 11 C 2.214434 1.323479 5.793200 11.773518 2.084112 12 C 2.449419 3.603535 3.350575 10.038214 3.476851 13 C 3.228961 4.399477 2.987877 10.053915 4.228342 14 C 4.647701 5.843044 2.474393 10.057896 5.722554 15 C 5.704267 6.874700 3.145364 10.341178 6.722633 16 C 4.919315 6.484625 1.307360 8.900887 6.155423 17 C 6.359866 8.127001 2.311282 7.768364 7.648914 18 C 5.639988 7.617588 1.379033 6.869201 6.964026 19 C 8.801942 11.062208 6.480331 1.176353 9.889124 20 C 6.115235 8.271773 2.457976 5.405701 7.417892 21 C 7.152916 9.292271 3.740406 4.841618 8.423810 22 C 7.898995 10.105853 4.881504 3.521031 9.115031 23 C 7.745032 10.010671 5.088801 2.600072 8.910639 24 C 6.796942 9.071462 4.239146 3.521165 7.964733 25 C 5.921082 8.162086 2.855636 4.842943 7.171165 26 C 3.728811 4.154456 4.445648 11.409040 4.326138 27 C 4.029978 4.346418 5.222367 11.625347 4.407959 28 C 5.022280 4.764414 6.571335 12.953446 5.094181 29 C 5.682411 5.014989 7.235538 14.018452 5.662313 30 C 5.469025 4.837790 6.701848 13.849081 5.591792 31 C 4.554166 4.405419 5.369309 12.608291 4.955500 32 H 2.100584 2.149254 6.787385 10.723518 1.081508 33 H 3.241401 2.154138 6.170078 12.580854 3.146330 34 H 3.399803 5.292846 1.989738 8.226849 4.615276 35 H 5.099558 5.956280 3.324715 10.958801 6.064606 36 H 7.238636 8.993247 3.354938 7.724248 8.511360 37 H 7.570023 9.598855 4.089834 5.644804 8.836489 38 H 8.786864 10.959999 5.844004 3.501650 9.978473 39 H 6.966662 9.219769 4.874757 3.502275 8.049018 40 H 5.352914 7.552245 2.495859 5.656996 6.584188 41 H 3.896761 4.618752 4.981148 10.846410 4.363807 42 H 6.597322 5.692657 8.310202 15.030750 6.431147 43 H 6.259947 5.404458 7.455280 14.743445 6.315835 44 H 3.293064 3.931824 3.901848 10.825019 4.122288 45 H 2.609160 4.223447 2.745886 9.091548 3.820889 46 H 5.619563 7.013574 2.953645 9.605078 6.670837 47 H 6.659982 7.854747 3.446656 10.513694 7.721452 48 H 5.936419 6.789455 4.154531 11.301034 6.793427 11 12 13 14 15 11 C 0.000000 12 C 2.516808 0.000000 13 C 3.406243 1.550652 0.000000 14 C 4.724993 2.537470 1.563254 0.000000 15 C 5.852351 3.902537 2.549506 1.528204 0.000000 16 C 5.414422 2.921185 2.515268 1.500202 2.483876 17 C 7.129165 4.677885 4.789410 3.907580 4.701786 18 C 6.753226 4.320092 4.268237 3.664190 4.342309 19 C 10.770109 8.944943 8.955570 8.913299 9.228793 20 C 7.585914 5.316824 5.292701 4.924404 5.457077 21 C 8.628022 6.411595 6.567748 6.147510 6.738742 22 C 9.575147 7.492196 7.636302 7.344245 7.850265 23 C 9.608460 7.654898 7.657404 7.541137 7.907315 24 C 8.686528 6.767334 6.599384 6.587302 6.852746 25 C 7.635531 5.551801 5.333262 5.223831 5.550129 26 C 3.228422 2.517083 1.519737 2.534308 3.010526 27 C 3.797107 3.591726 2.533343 3.617102 3.662236 28 C 4.369725 4.727194 3.805674 4.766700 4.675167 29 C 4.489329 5.080328 4.348633 5.128055 5.142889 30 C 4.007575 4.383789 3.844144 4.431469 4.701775 31 C 3.346817 3.097420 2.555421 3.134256 3.671674 32 H 3.128248 4.465896 5.134023 6.640599 7.563394 33 H 1.081904 2.837393 3.651964 4.751368 5.877529 34 H 4.609934 2.645979 1.926326 2.488761 3.037970 35 H 4.720069 2.756261 2.164497 1.094209 2.151051 36 H 8.005940 5.617249 5.841022 4.943709 5.712712 37 H 8.848126 6.599142 6.876132 6.320604 7.013409 38 H 10.433941 8.378203 8.611222 8.279167 8.823960 39 H 8.952067 7.203649 6.927506 7.060055 7.199982 40 H 7.037287 5.016208 4.582944 4.590938 4.791847 41 H 4.243789 3.841147 2.731495 3.856557 3.788891 42 H 5.306082 6.127248 5.432086 6.179243 6.111242 43 H 4.550508 5.057666 4.691921 5.110688 5.430904 44 H 2.670598 1.091948 2.190326 2.717421 4.166555 45 H 3.300768 1.092456 2.172807 2.818362 4.209259 46 H 6.134230 4.195553 2.777750 2.165460 1.092595 47 H 6.771941 4.701395 3.505265 2.169934 1.092200 48 H 5.793831 4.235614 2.808144 2.170150 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226767 1.375371 0.000000 19 C 7.733956 6.605799 5.692850 0.000000 20 C 3.590332 2.532462 1.463551 4.229348 0.000000 21 C 4.723024 3.010255 2.498918 3.714205 1.404352 22 C 5.977597 4.391467 3.769224 2.450815 2.425961 23 C 6.326333 5.207028 4.269135 1.423719 2.805629 24 C 5.537383 4.951826 3.761007 2.450530 2.426252 25 C 4.153636 3.776112 2.485103 3.715176 1.403710 26 C 3.854861 6.214296 5.755647 10.337466 6.779650 27 C 4.878064 7.236226 6.581955 10.618049 7.421293 28 C 6.130502 8.523505 7.933261 11.964865 8.802543 29 C 6.573172 8.959799 8.561799 12.989925 9.578944 30 C 5.858025 8.163637 7.951041 12.770855 9.098700 31 C 4.511810 6.796617 6.590405 11.510739 7.759068 32 H 7.004280 8.390875 7.606931 9.925744 7.885259 33 H 5.569955 7.336435 7.134333 11.541056 8.117636 34 H 2.480808 4.238372 3.233016 7.154896 3.845489 35 H 2.115105 4.248244 4.326862 9.800184 5.695700 36 H 3.488290 1.080459 2.219158 6.601986 2.938440 37 H 4.833721 2.704894 2.726233 4.579913 2.163738 38 H 6.867255 5.048198 4.643242 2.673871 3.409270 39 H 6.178151 5.896299 4.631342 2.673806 3.409654 40 H 3.770959 4.056254 2.687059 4.590034 2.152389 41 H 4.908735 7.161920 6.327409 9.883061 6.983335 42 H 7.638071 10.026982 9.640158 14.016870 10.652844 43 H 6.498474 8.708038 8.640267 13.647147 9.860340 44 H 3.157540 4.793257 4.745136 9.709472 5.897916 45 H 2.609402 3.905427 3.488863 7.993118 4.391894 46 H 2.768218 4.829365 4.180854 8.530463 5.057625 47 H 2.707228 4.544489 4.403881 9.393811 5.564466 48 H 3.437394 5.731755 5.397414 10.205342 6.504464 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428042 1.403281 0.000000 25 C 2.415019 2.789321 2.413186 1.384831 0.000000 26 C 8.075840 9.124741 9.075426 7.947141 6.723940 27 C 8.776423 9.696769 9.451422 8.209995 7.108748 28 C 10.157997 11.082367 10.818880 9.559415 8.479642 29 C 10.894501 11.917229 11.782272 10.580927 9.421855 30 C 10.347116 11.465774 11.491760 10.386375 9.142506 31 C 8.985225 10.124249 10.205981 9.149528 7.876147 32 H 8.845086 9.394953 9.071274 8.134780 7.501602 33 H 9.148971 10.189987 10.322019 9.423117 8.290929 34 H 5.205394 6.091661 5.910977 4.757021 3.562135 35 H 6.809751 8.078565 8.404556 7.536472 6.159255 36 H 2.898472 4.227008 5.275293 5.303244 4.311961 37 H 1.085376 2.131224 3.391030 3.874340 3.404064 38 H 2.146025 1.084664 2.159618 3.410366 3.873970 39 H 3.873868 3.410645 2.158439 1.084818 2.147425 40 H 3.397153 3.873827 3.396825 2.142185 1.084531 41 H 8.358431 9.165295 8.786898 7.490744 6.489460 42 H 11.973861 12.987669 12.827045 11.606785 10.467868 43 H 11.058763 12.228795 12.340133 11.283984 10.009060 44 H 6.893286 8.066471 8.381702 7.588698 6.330112 45 H 5.409033 6.475855 6.699295 5.910945 4.721705 46 H 6.401503 7.383639 7.272141 6.125528 4.904868 47 H 6.740006 7.889913 8.059972 7.112156 5.813773 48 H 7.804852 8.902349 8.906837 7.797325 6.522300 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386522 0.000000 29 C 2.829131 2.432031 1.386581 0.000000 30 C 2.446466 2.789040 2.382183 1.390810 0.000000 31 C 1.395471 2.379718 2.720430 2.394601 1.385352 32 H 5.236742 5.121518 5.739935 6.410866 6.497139 33 H 3.254140 4.004401 4.389576 4.177527 3.448295 34 H 3.190323 3.605268 4.991031 5.875206 5.632342 35 H 2.737939 4.009108 4.960940 5.021056 4.076621 36 H 7.258688 8.306546 9.587073 9.987487 9.142140 37 H 8.387924 9.225682 10.589882 11.211419 10.541518 38 H 10.113557 10.731088 12.117573 12.921198 12.422706 39 H 8.163840 8.243715 9.544862 10.661210 10.607277 40 H 5.881150 6.148808 7.502671 8.499066 8.314011 41 H 2.149373 1.082540 2.147437 3.406410 3.871449 42 H 3.912648 3.407851 2.148999 1.083724 2.163947 43 H 3.413124 3.872418 3.379949 2.163991 1.083938 44 H 2.846400 4.116942 5.078398 5.141082 4.188629 45 H 3.455259 4.438598 5.669686 6.125297 5.455433 46 H 3.358720 3.687127 4.794707 5.524236 5.312722 47 H 4.011456 4.715303 5.643295 5.991999 5.457763 48 H 2.671039 3.158256 3.924342 4.284960 3.936390 31 32 33 34 35 31 C 0.000000 32 H 5.941466 0.000000 33 H 2.911700 4.162314 0.000000 34 H 4.430076 5.249363 5.171325 0.000000 35 H 2.812235 7.062652 4.503473 3.499722 0.000000 36 H 7.778593 9.228467 8.192027 5.278908 5.188352 37 H 9.161216 9.332719 9.272781 5.754722 6.831109 38 H 11.066887 10.240397 11.031711 7.128492 8.952310 39 H 9.443427 8.108981 9.750596 5.014846 8.070604 40 H 7.103178 6.934631 7.699328 2.717391 5.607886 41 H 3.369257 4.920664 4.677261 3.168382 4.494638 42 H 3.388623 7.105067 4.939490 6.929018 6.026709 43 H 2.136638 7.243321 3.780421 6.553414 4.555328 44 H 2.920758 5.169852 2.582212 3.581646 2.487941 45 H 4.140252 4.686760 3.744391 2.450151 3.196689 46 H 4.318105 7.398261 6.336300 2.595491 3.060817 47 H 4.471923 8.579595 6.720468 3.866500 2.512159 48 H 3.144282 7.645483 5.715502 3.690375 2.476065 36 37 38 39 40 36 H 0.000000 37 H 2.232458 0.000000 38 H 4.672787 2.455178 0.000000 39 H 6.326132 4.959125 4.305895 0.000000 40 H 4.797687 4.301073 4.958484 2.472279 0.000000 41 H 8.237429 8.918812 10.222429 7.419596 5.479261 42 H 11.050137 12.294139 13.996217 11.648489 9.526887 43 H 9.632910 11.168173 13.152562 11.559213 9.226573 44 H 5.652494 6.918977 8.889260 8.110710 5.875192 45 H 4.797856 5.593660 7.334181 6.434974 4.340811 46 H 5.854273 6.833359 8.402507 6.359814 4.045939 47 H 5.453620 6.915338 8.807775 7.540715 5.183048 48 H 6.739928 8.084778 9.888365 8.064846 5.692600 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954919 2.522325 0.000000 44 H 4.586758 6.146461 4.653555 0.000000 45 H 4.487121 7.182207 6.124317 1.771702 0.000000 46 H 3.496521 6.486270 6.159395 4.701106 4.368753 47 H 4.863477 6.910539 6.057430 4.822354 4.895566 48 H 3.480730 5.186608 4.661223 4.424832 4.775061 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402097 0.0701814 0.0646241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7795807064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000502 -0.000261 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2871 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 618. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979549 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006422 -0.000028323 0.000014277 2 9 0.000011492 0.000019265 0.000011491 3 9 -0.000003365 -0.000000100 -0.000000548 4 8 -0.000062599 -0.000063753 0.000091759 5 7 -0.000124624 0.000164675 0.000072128 6 7 0.000033517 -0.000065332 -0.000118106 7 7 0.000002473 -0.000009714 -0.000009721 8 7 0.000011489 0.000020166 0.000001130 9 7 -0.010053310 0.006885897 -0.009595196 10 6 0.000002970 -0.000010731 -0.000017389 11 6 -0.000013797 0.000029104 0.000023489 12 6 0.000005494 -0.000048036 -0.000051409 13 6 0.000027953 -0.000013184 0.000000103 14 6 -0.000042979 0.000023133 -0.000100566 15 6 -0.000013801 -0.000005567 0.000006923 16 6 0.000016013 0.000009615 0.000013101 17 6 -0.000016082 0.000004997 0.000000421 18 6 0.000025520 -0.000011699 0.000002563 19 6 0.009786570 -0.006698657 0.009331902 20 6 -0.000041661 0.000028060 -0.000037306 21 6 0.000031521 -0.000032561 0.000075378 22 6 -0.000193089 0.000078179 0.000065448 23 6 0.000336299 -0.000229924 0.000323112 24 6 0.000042939 0.000030316 -0.000218870 25 6 0.000074355 -0.000036981 0.000023261 26 6 0.000127318 0.000014507 0.000015579 27 6 -0.000030793 -0.000048711 -0.000018490 28 6 -0.000003226 -0.000001902 -0.000001466 29 6 -0.000003369 -0.000001441 -0.000000363 30 6 -0.000004910 -0.000002686 -0.000000325 31 6 0.000017786 0.000023819 0.000006408 32 1 -0.000000512 0.000001444 0.000000010 33 1 -0.000007445 0.000002778 0.000013375 34 1 0.000005206 0.000009073 0.000000095 35 1 0.000009114 0.000013617 -0.000003154 36 1 0.000000655 0.000003029 0.000003259 37 1 0.000009554 -0.000004836 0.000007095 38 1 0.000003840 0.000002020 -0.000007746 39 1 -0.000006012 0.000002479 -0.000000219 40 1 0.000007015 -0.000004251 0.000004222 41 1 0.000001221 0.000004247 0.000000356 42 1 -0.000003956 -0.000001368 -0.000000599 43 1 -0.000001391 0.000001428 0.000001464 44 1 -0.000074561 -0.000115570 0.000054633 45 1 0.000121124 0.000062842 0.000013718 46 1 -0.000004194 -0.000002762 0.000004304 47 1 -0.000003266 0.000002582 -0.000002140 48 1 0.000003931 0.000000816 0.000002610 ------------------------------------------------------------------- Cartesian Forces: Max 0.010053310 RMS 0.001804403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510856 RMS 0.000962836 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 Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316960 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56965 0.00000 0.00000 0.00000 0.00000 2.56966 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66531 0.00000 0.00000 0.00000 0.00000 2.66532 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56763 -0.00000 0.00000 -0.00000 -0.00000 2.56763 R8 2.54936 0.00000 0.00000 0.00000 0.00000 2.54937 R9 2.73343 -0.00000 0.00000 -0.00001 -0.00001 2.73341 R10 2.50695 0.00000 0.00000 0.00000 0.00000 2.50695 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50101 -0.00000 0.00000 -0.00000 -0.00000 2.50101 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93031 0.00000 0.00000 0.00001 0.00001 2.93032 R19 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88789 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83497 -0.00000 0.00000 -0.00000 -0.00000 2.83497 R25 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59907 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63706 -0.00000 0.00000 -0.00001 -0.00001 2.63705 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61794 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85539 0.00000 0.00000 0.00000 0.00000 1.85539 A3 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A4 2.12279 0.00001 0.00000 0.00003 0.00003 2.12283 A5 2.24031 -0.00002 0.00000 -0.00005 -0.00005 2.24026 A6 1.77554 -0.00000 0.00000 -0.00001 -0.00001 1.77554 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77901 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13624 -0.00001 0.00000 -0.00002 -0.00002 2.13622 A14 2.21427 0.00001 0.00000 0.00002 0.00002 2.21430 A15 1.96468 0.00000 0.00000 0.00002 0.00002 1.96470 A16 1.88005 -0.00001 0.00000 -0.00004 -0.00004 1.88001 A17 1.88320 0.00001 0.00000 0.00005 0.00005 1.88325 A18 1.93322 0.00000 0.00000 0.00000 0.00000 1.93323 A19 1.90868 -0.00001 0.00000 -0.00002 -0.00002 1.90866 A20 1.89195 -0.00000 0.00000 -0.00001 -0.00001 1.89195 A21 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86493 -0.00000 0.00000 -0.00001 -0.00001 1.86493 A24 1.90504 -0.00001 0.00000 -0.00002 -0.00002 1.90502 A25 1.92203 0.00001 0.00000 0.00004 0.00004 1.92207 A26 1.92979 -0.00001 0.00000 -0.00002 -0.00002 1.92977 A27 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92624 A29 1.88091 -0.00001 0.00000 -0.00002 -0.00002 1.88089 A30 1.92344 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90415 0.00000 0.00000 0.00001 0.00001 1.90416 A32 1.88856 -0.00000 0.00000 -0.00000 -0.00000 1.88856 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88843 0.00000 0.00000 0.00000 0.00000 1.88844 A39 1.98742 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00004 -0.00004 3.11455 D122 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D123 -0.02178 -0.00001 0.00000 -0.00003 -0.00003 -0.02180 D124 -3.13834 0.00000 0.00000 0.00001 0.00001 -3.13833 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031935 0.000006 NO RMS Displacement 0.003170 0.000004 NO Predicted change in Energy=-8.300715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897949 8.113201 6.742219 2 9 0 -1.869491 10.893457 2.948423 3 9 0 2.408790 9.395382 -0.037350 4 8 0 1.163040 8.353066 4.470928 5 7 0 1.094391 11.271068 4.969702 6 7 0 2.340238 11.028137 5.454469 7 7 0 2.331598 12.893041 4.148870 8 7 0 -0.469091 7.312489 6.524001 9 7 0 3.571236 3.995979 12.057590 10 6 0 3.033244 12.031650 4.932328 11 6 0 1.114765 12.374497 4.193809 12 6 0 0.000431 10.351825 5.194403 13 6 0 0.025198 9.147264 4.218208 14 6 0 -1.279081 8.306622 4.407833 15 6 0 -1.281999 7.081543 3.494280 16 6 0 -1.424926 7.885153 5.840208 17 6 0 -2.154137 7.389760 8.104146 18 6 0 -0.859160 7.027204 7.815577 19 6 0 2.825882 4.506286 11.346049 20 6 0 0.083358 6.383188 8.731371 21 6 0 -0.220319 6.221136 10.092990 22 6 0 0.671934 5.606451 10.952965 23 6 0 1.903322 5.137650 10.465598 24 6 0 2.219909 5.296756 9.107505 25 6 0 1.317610 5.912308 8.256415 26 6 0 0.140208 9.638282 2.784587 27 6 0 1.235091 9.279617 1.996387 28 6 0 1.340146 9.759424 0.699779 29 6 0 0.391144 10.597918 0.135038 30 6 0 -0.702171 10.967315 0.911285 31 6 0 -0.804865 10.486860 2.206589 32 1 0 4.089159 12.147123 5.135721 33 1 0 0.227432 12.757816 3.707778 34 1 0 1.001010 7.905629 5.321324 35 1 0 -2.128924 8.946435 4.151501 36 1 0 -2.706124 7.259204 9.023745 37 1 0 -1.161591 6.588587 10.489233 38 1 0 0.427602 5.488712 12.003158 39 1 0 3.170113 4.934815 8.729469 40 1 0 1.560260 6.029691 7.205923 41 1 0 1.999275 8.629389 2.402733 42 1 0 0.508631 10.952856 -0.882151 43 1 0 -1.472214 11.626174 0.526758 44 1 0 -0.930986 10.912758 5.093591 45 1 0 0.073875 9.987087 6.221551 46 1 0 -0.411451 6.453698 3.698533 47 1 0 -2.183618 6.485298 3.650726 48 1 0 -1.250154 7.383208 2.444166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814607 0.000000 3 F 8.704483 5.427960 0.000000 4 O 4.659177 4.238850 4.791961 0.000000 5 N 5.390058 3.607320 5.506034 2.961119 0.000000 6 N 6.131374 4.901043 5.729805 3.083691 1.358731 7 N 7.544567 4.805055 5.455641 4.699003 2.198918 8 N 2.566731 5.250638 7.461365 2.821658 4.531078 9 N 9.330329 12.655182 13.296331 9.074197 10.454656 10 C 7.335462 5.410006 5.660172 4.152413 2.083034 11 C 6.383957 3.556719 5.334073 4.031258 1.349066 12 C 3.975899 2.972272 5.838340 2.422832 1.446461 13 C 3.998087 2.872524 4.883938 1.410426 2.493685 14 C 2.847367 3.028230 5.877537 2.443378 3.838882 15 C 3.771567 3.895355 5.607868 2.923838 5.037482 16 C 1.742248 4.196421 7.178012 2.965035 4.309195 17 C 1.712153 6.240063 9.546035 5.013172 5.953338 18 C 2.547184 6.297450 8.829283 4.127212 5.470444 19 C 8.183357 11.548273 12.395927 8.051710 9.456117 20 C 3.979681 7.589377 9.558840 4.816379 6.250098 21 C 4.687993 8.694549 10.936720 6.169796 7.312890 22 C 6.062857 9.923908 11.754135 7.057044 8.250199 23 C 6.765328 10.191729 11.344412 6.842732 8.275147 24 C 6.302334 9.272569 10.023113 5.652950 7.353952 25 C 4.990757 7.946335 9.061403 4.506784 6.290360 26 C 5.217195 2.375120 3.628883 2.354085 2.889842 27 C 6.400426 3.626193 2.350970 2.643302 3.581379 28 C 7.561916 4.079730 1.348290 4.028744 4.536265 29 C 7.787605 3.621180 2.355144 4.943190 4.931700 30 C 6.853262 2.349047 3.612334 4.794202 4.448668 31 C 5.530570 1.359804 4.068681 3.681435 3.443392 32 H 8.226363 6.470043 6.095604 4.837251 3.124687 33 H 6.367754 2.906809 5.485460 4.567229 2.134125 34 H 4.154986 4.774678 5.737298 0.974487 3.385047 35 H 2.827985 2.303388 6.191839 3.360230 4.057479 36 H 2.443660 7.128625 10.622102 6.074134 6.853776 37 H 4.402216 8.711880 11.464496 6.688594 7.581577 38 H 6.754607 10.792411 12.812534 8.091964 9.129609 39 H 7.132509 9.712029 9.865769 5.817899 7.654579 40 H 4.942840 7.317494 8.031991 3.610547 5.717495 41 H 6.563565 4.515654 2.590068 2.247905 3.792969 42 H 8.820399 4.509134 2.598079 5.986871 5.889699 43 H 7.280498 2.561086 4.511855 5.763183 5.143278 44 H 3.797951 2.341561 6.307384 3.365216 2.060556 45 H 3.551659 3.912997 6.706399 2.630777 2.063295 46 H 4.266221 4.732864 5.528479 2.585191 5.204852 47 H 3.566183 4.474792 6.569680 3.919363 5.948835 48 H 4.660620 3.599958 4.857431 3.297256 5.195256 6 7 8 9 10 6 N 0.000000 7 N 2.276518 0.000000 8 N 4.779358 6.680394 0.000000 9 N 9.724597 11.968386 7.612102 0.000000 10 C 1.326623 1.359452 6.088534 10.753176 0.000000 11 C 2.214438 1.323477 5.793299 11.750441 2.084111 12 C 2.449434 3.603507 3.350498 10.012530 3.476845 13 C 3.228844 4.399447 2.987875 10.028261 4.228237 14 C 4.647749 5.842886 2.474379 10.031251 5.722506 15 C 5.704257 6.874597 3.145371 10.315273 6.722563 16 C 4.919715 6.484677 1.307339 8.873733 6.155725 17 C 6.360658 8.127246 2.311322 7.741277 7.649607 18 C 5.640784 7.617987 1.379026 6.841886 6.964798 19 C 8.802335 11.062611 6.479489 1.149894 9.889890 20 C 6.116138 8.272369 2.457903 5.378456 7.418873 21 C 7.153991 9.292963 3.740404 4.815274 8.424973 22 C 7.900086 10.106660 4.881416 3.495678 9.116305 23 C 7.745975 10.011521 5.088660 2.572895 8.911848 24 C 6.797637 9.072160 4.238914 3.495870 7.965702 25 C 5.921856 8.162766 2.855533 4.816646 7.172120 26 C 3.728284 4.154144 4.445647 11.384030 4.325582 27 C 4.029517 4.346533 5.222366 11.601819 4.407583 28 C 5.021643 4.764322 6.571330 12.930388 5.093531 29 C 5.681585 5.014360 7.235530 13.994493 5.661295 30 C 5.468133 4.836748 6.701840 13.823952 5.590610 31 C 4.553392 4.404493 5.369303 12.582687 4.954503 32 H 2.100585 2.149254 6.788125 10.706151 1.081508 33 H 3.241399 2.154150 6.169914 12.556678 3.146334 34 H 3.400193 5.293335 1.989835 8.201750 4.615771 35 H 5.099472 5.955834 3.324692 10.931838 6.064340 36 H 7.239500 8.993508 3.354979 7.697928 8.512126 37 H 7.571080 9.599412 4.089824 5.619698 8.837577 38 H 8.787988 10.960800 5.843919 3.480467 9.979782 39 H 6.967272 9.220540 4.874550 3.481193 8.049974 40 H 5.353542 7.552887 2.495768 5.631934 6.585015 41 H 3.896580 4.619325 4.981155 10.823854 4.363865 42 H 6.596455 5.691986 8.310192 15.007151 6.430057 43 H 6.258976 5.403113 7.455270 14.717892 6.314476 44 H 3.293092 3.931727 3.901455 10.798570 4.122262 45 H 2.609329 4.223492 2.745862 9.065553 3.821020 46 H 5.619661 7.013719 2.953661 9.579980 6.670960 47 H 6.660041 7.854584 3.446673 10.487632 7.721409 48 H 5.936190 6.789200 4.154529 11.275507 6.793119 11 12 13 14 15 11 C 0.000000 12 C 2.516770 0.000000 13 C 3.406286 1.550657 0.000000 14 C 4.724819 2.537460 1.563260 0.000000 15 C 5.852280 3.902536 2.549517 1.528203 0.000000 16 C 5.414320 2.921160 2.515286 1.500202 2.483866 17 C 7.129099 4.677883 4.789450 3.907568 4.701753 18 C 6.753305 4.320018 4.268232 3.664146 4.342275 19 C 10.769921 8.944062 8.954809 8.912470 9.228050 20 C 7.586110 5.316681 5.292649 4.924310 5.457016 21 C 8.628246 6.411511 6.567767 6.147458 6.738726 22 C 9.575423 7.492030 7.636266 7.344122 7.850205 23 C 9.608804 7.654678 7.657299 7.540994 7.907228 24 C 8.686782 6.766991 6.599120 6.587044 6.852526 25 C 7.635824 5.551593 5.333140 5.223709 5.550046 26 C 3.228396 2.517121 1.519736 2.534291 3.010524 27 C 3.797555 3.591841 2.533347 3.617022 3.662097 28 C 4.370086 4.727306 3.805676 4.766618 4.675032 29 C 4.489263 5.080393 4.348631 5.128008 5.142841 30 C 4.007042 4.383786 3.844138 4.431474 4.701839 31 C 3.346221 3.097381 2.555413 3.134294 3.671783 32 H 3.128246 4.465897 5.133884 6.640578 7.563317 33 H 1.081905 2.837319 3.652058 4.751083 5.877417 34 H 4.610316 2.645967 1.926325 2.488790 3.037982 35 H 4.719631 2.756251 2.164491 1.094212 2.151056 36 H 8.005854 5.617260 5.841068 4.943702 5.712677 37 H 8.848215 6.599051 6.876121 6.320513 7.013335 38 H 10.434182 8.378036 8.611177 8.279031 8.823879 39 H 8.952404 7.203302 6.927242 7.059813 7.199788 40 H 7.037603 5.015986 4.582806 4.590815 4.791776 41 H 4.244543 3.841300 2.731506 3.856452 3.788676 42 H 5.306019 6.127318 5.432084 6.179191 6.111184 43 H 4.549693 5.057624 4.691913 5.110721 5.431026 44 H 2.670466 1.091947 2.190332 2.717238 4.166439 45 H 3.300745 1.092456 2.172799 2.818516 4.209345 46 H 6.134370 4.195553 2.777772 2.165459 1.092594 47 H 6.771775 4.701387 3.505277 2.169934 1.092199 48 H 5.793709 4.235618 2.808139 2.170142 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.429522 0.000000 18 C 2.226713 1.375385 0.000000 19 C 7.733071 6.604919 5.691994 0.000000 20 C 3.590215 2.532387 1.463481 4.228562 0.000000 21 C 4.722942 3.010122 2.498894 3.713517 1.404452 22 C 5.977423 4.391200 3.769083 2.450382 2.425947 23 C 6.326155 5.206864 4.268997 1.423001 2.805561 24 C 5.537134 4.951735 3.760877 2.450128 2.426244 25 C 4.153514 3.776120 2.485087 3.714515 1.403812 26 C 3.854857 6.214305 5.755635 10.336773 6.779611 27 C 4.878030 7.236238 6.581962 10.617508 7.421307 28 C 6.130458 8.523495 7.933256 11.964361 8.802554 29 C 6.573140 8.959766 8.561772 12.989330 9.578916 30 C 5.858019 8.163599 7.950999 12.770136 9.098628 31 C 4.511823 6.796598 6.590366 11.509966 7.758986 32 H 7.004700 8.391829 7.607961 9.927056 7.886577 33 H 5.569595 7.335935 7.134046 11.540488 8.117458 34 H 2.480892 4.238534 3.233136 7.154230 3.845561 35 H 2.115104 4.248208 4.326801 9.799314 5.695581 36 H 3.488294 1.080462 2.219182 6.601116 2.938383 37 H 4.833618 2.704749 2.726222 4.579307 2.163831 38 H 6.867077 5.047936 4.643118 2.673706 3.409278 39 H 6.177921 5.896222 4.631235 2.673691 3.409669 40 H 3.770842 4.056272 2.687063 4.589467 2.152486 41 H 4.908693 7.161956 6.327443 9.882619 6.983396 42 H 7.638033 10.026940 9.640129 14.016305 10.652819 43 H 6.498478 8.707986 8.640211 13.646373 9.860243 44 H 3.157183 4.792812 4.744670 9.708253 5.897402 45 H 2.609589 3.905676 3.488894 7.992071 4.391740 46 H 2.768206 4.829347 4.180838 8.529786 5.057596 47 H 2.707220 4.544433 4.403844 9.393060 5.564402 48 H 3.437382 5.731719 5.397377 10.204620 6.504403 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428551 1.403552 0.000000 25 C 2.415286 2.789592 2.413222 1.384703 0.000000 26 C 8.075867 9.124735 9.075362 7.946905 6.723844 27 C 8.776531 9.696884 9.451452 8.209814 7.108694 28 C 10.158097 11.082486 10.818926 9.559249 8.479597 29 C 10.894536 11.917261 11.782261 10.580731 9.421786 30 C 10.347082 11.465704 11.491670 10.386136 9.142404 31 C 8.985178 10.124150 10.205859 9.149267 7.876029 32 H 8.846663 9.396709 9.072937 8.136135 7.502876 33 H 9.148748 10.189815 10.321999 9.423080 8.290933 34 H 5.205570 6.091789 5.910958 4.756795 3.562068 35 H 6.809649 8.078379 8.404384 7.536211 6.159127 36 H 2.898291 4.226672 5.275123 5.303208 4.312002 37 H 1.085367 2.131068 3.391087 3.874602 3.404301 38 H 2.145924 1.084651 2.159882 3.410868 3.874226 39 H 3.874125 3.411148 2.158714 1.084804 2.147334 40 H 3.397392 3.874091 3.396897 2.142042 1.084524 41 H 8.358608 9.165503 8.786992 7.490600 6.489437 42 H 11.973899 12.987712 12.827049 11.606600 10.467806 43 H 11.058683 12.228663 12.340005 11.283728 10.008945 44 H 6.892775 8.065885 8.381147 7.588091 6.329624 45 H 5.408972 6.475640 6.698944 5.910448 4.721374 46 H 6.401539 7.383653 7.272092 6.125320 4.904798 47 H 6.739962 7.889819 8.059883 7.111970 5.813715 48 H 7.804837 8.902300 8.906757 7.797096 6.522209 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386522 0.000000 29 C 2.829130 2.432033 1.386582 0.000000 30 C 2.446465 2.789042 2.382182 1.390809 0.000000 31 C 1.395467 2.379714 2.720424 2.394597 1.385350 32 H 5.236061 5.120910 5.738968 6.409538 6.495741 33 H 3.254440 4.005259 4.390506 4.178090 3.448250 34 H 3.190314 3.605252 4.991016 5.875195 5.632334 35 H 2.737894 4.009004 4.960824 5.020967 4.076589 36 H 7.258700 8.306564 9.587065 9.987452 9.142097 37 H 8.387902 9.225733 10.589915 11.211382 10.541415 38 H 10.113535 10.731191 12.117677 12.921207 12.422606 39 H 8.163612 8.243543 9.544713 10.661034 10.607057 40 H 5.881045 6.148741 7.502617 8.498996 8.313916 41 H 2.149374 1.082539 2.147436 3.406410 3.871450 42 H 3.912647 3.407852 2.149000 1.083724 2.163946 43 H 3.413123 3.872420 3.379949 2.163991 1.083938 44 H 2.846620 4.117246 5.078760 5.141440 4.188916 45 H 3.455256 4.438575 5.669677 6.125310 5.455458 46 H 3.358750 3.687033 4.794626 5.524238 5.312815 47 H 4.011443 4.715148 5.643128 5.991920 5.457811 48 H 2.671021 3.158056 3.924149 4.284891 3.936475 31 32 33 34 35 31 C 0.000000 32 H 5.940350 0.000000 33 H 2.911433 4.162319 0.000000 34 H 4.430069 5.249894 5.171622 0.000000 35 H 2.812245 7.062411 4.502880 3.499750 0.000000 36 H 7.778572 9.229538 8.191459 5.279075 5.188322 37 H 9.161113 9.334227 9.272373 5.754888 6.830961 38 H 11.066762 10.242223 11.031467 7.128618 8.952106 39 H 9.443179 8.110305 9.750697 5.014599 8.070358 40 H 7.103064 6.935707 7.699423 2.717281 5.607760 41 H 3.369254 4.920497 4.678298 3.168364 4.494522 42 H 3.388619 7.103608 4.940081 6.929006 6.026613 43 H 2.136638 7.241740 3.779986 6.553407 4.555329 44 H 2.920972 5.169845 2.581986 3.581522 2.487773 45 H 4.140275 4.686927 3.744272 2.449991 3.196934 46 H 4.318225 7.398384 6.336415 2.595496 3.060822 47 H 4.472023 8.579580 6.720185 3.866535 2.512163 48 H 3.144421 7.645105 5.715452 3.690353 2.476067 36 37 38 39 40 36 H 0.000000 37 H 2.232255 0.000000 38 H 4.672449 2.455041 0.000000 39 H 6.326100 4.959374 4.306415 0.000000 40 H 4.797730 4.301275 4.958734 2.472160 0.000000 41 H 8.237475 8.918937 10.222630 7.419456 5.479215 42 H 11.050091 12.294099 13.996236 11.648328 9.526826 43 H 9.632848 11.168020 13.152395 11.558977 9.226471 44 H 5.652051 6.918424 8.888653 8.110143 5.874742 45 H 4.798129 5.593683 7.333995 6.434422 4.340427 46 H 5.854251 6.833339 8.402500 6.359633 4.045888 47 H 5.453557 6.915229 8.807655 7.540561 5.183013 48 H 6.739888 8.084700 9.888292 8.064641 5.692519 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954920 2.522326 0.000000 44 H 4.587038 6.146837 4.653800 0.000000 45 H 4.487079 7.182222 6.124350 1.771696 0.000000 46 H 3.496331 6.486265 6.159535 4.700991 4.368752 47 H 4.863250 6.910445 6.057547 4.822172 4.895707 48 H 3.480442 5.186530 4.661386 4.424822 4.775132 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772244 1.770136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403769 0.0702284 0.0646759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6669089023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000581 0.000211 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1277 223. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2437 1401. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28904997 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007371 0.000003789 -0.000063220 2 9 0.000011022 0.000021845 0.000010225 3 9 -0.000000692 -0.000000782 -0.000002767 4 8 -0.000055246 -0.000057446 0.000081522 5 7 -0.000124229 0.000166582 0.000070221 6 7 0.000031290 -0.000064356 -0.000119246 7 7 0.000006639 -0.000008065 -0.000009688 8 7 -0.000000245 0.000026779 0.000025277 9 7 0.030554884 -0.020917898 0.029144925 10 6 0.000003705 -0.000008497 -0.000018902 11 6 -0.000014460 0.000026839 0.000026388 12 6 0.000002491 -0.000051742 -0.000050353 13 6 0.000018176 -0.000020099 -0.000000431 14 6 -0.000041281 0.000017861 -0.000097173 15 6 -0.000011477 0.000003557 0.000002903 16 6 -0.000052362 0.000044595 -0.000010755 17 6 0.000051442 -0.000024081 0.000001111 18 6 -0.000076030 0.000024828 -0.000009618 19 6 -0.029719084 0.020350889 -0.028355778 20 6 0.000133478 -0.000082425 0.000115461 21 6 -0.000088156 0.000096707 -0.000228618 22 6 0.000598458 -0.000235390 -0.000198635 23 6 -0.001012052 0.000697987 -0.000984791 24 6 -0.000122856 -0.000091613 0.000661434 25 6 -0.000219537 0.000117580 -0.000070917 26 6 0.000132120 0.000016050 0.000019640 27 6 -0.000032191 -0.000047919 -0.000020513 28 6 -0.000006203 -0.000001012 -0.000000357 29 6 -0.000001971 -0.000001962 -0.000001328 30 6 -0.000006153 -0.000002254 -0.000000046 31 6 0.000018720 0.000023369 0.000006216 32 1 -0.000000218 0.000001696 -0.000000118 33 1 -0.000007320 0.000002339 0.000013160 34 1 -0.000007110 0.000000988 0.000014497 35 1 0.000009239 0.000013895 -0.000005790 36 1 0.000007578 0.000000139 -0.000000628 37 1 -0.000018818 0.000014827 -0.000017571 38 1 0.000001681 -0.000004767 0.000023921 39 1 0.000023538 -0.000009106 -0.000005465 40 1 -0.000018039 0.000011377 -0.000015020 41 1 0.000001160 0.000003972 0.000001515 42 1 -0.000003882 -0.000001362 -0.000000840 43 1 -0.000001483 0.000001637 0.000001176 44 1 -0.000075090 -0.000116899 0.000055542 45 1 0.000120917 0.000060538 0.000012551 46 1 -0.000003531 -0.000003465 0.000004458 47 1 -0.000004154 0.000002991 -0.000000648 48 1 0.000004702 -0.000002515 -0.000002926 ------------------------------------------------------------------- Cartesian Forces: Max 0.030554884 RMS 0.005480887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121938 RMS 0.002924065 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 -- RFO/linear search Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315036 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56966 0.00000 0.00000 0.00000 0.00000 2.56966 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66532 -0.00000 0.00000 -0.00000 -0.00000 2.66532 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56763 -0.00000 0.00000 -0.00000 -0.00000 2.56763 R8 2.54937 -0.00000 0.00000 -0.00000 -0.00000 2.54937 R9 2.73341 0.00000 0.00000 0.00000 0.00000 2.73342 R10 2.50695 0.00000 0.00000 0.00000 0.00000 2.50696 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50101 0.00000 0.00000 0.00000 0.00000 2.50101 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R18 2.93032 -0.00000 0.00000 -0.00000 -0.00000 2.93032 R19 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83497 0.00000 0.00000 0.00000 0.00000 2.83497 R25 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63705 0.00000 0.00000 0.00000 0.00000 2.63705 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85539 -0.00001 0.00000 -0.00002 -0.00002 1.85538 A3 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A4 2.12283 0.00001 0.00000 0.00001 0.00001 2.12284 A5 2.24026 -0.00002 0.00000 -0.00002 -0.00002 2.24024 A6 1.77554 0.00000 0.00000 0.00000 0.00000 1.77554 A7 1.77901 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13622 -0.00001 0.00000 -0.00001 -0.00001 2.13621 A14 2.21430 0.00001 0.00000 0.00001 0.00001 2.21431 A15 1.96470 0.00001 0.00000 0.00001 0.00001 1.96471 A16 1.88001 -0.00001 0.00000 -0.00002 -0.00002 1.88000 A17 1.88325 0.00002 0.00000 0.00002 0.00002 1.88326 A18 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A19 1.90866 -0.00001 0.00000 -0.00001 -0.00001 1.90865 A20 1.89195 -0.00000 0.00000 -0.00000 -0.00000 1.89194 A21 1.91505 0.00000 0.00000 0.00000 0.00000 1.91506 A22 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A23 1.86493 -0.00000 0.00000 -0.00000 -0.00000 1.86492 A24 1.90502 -0.00001 0.00000 -0.00001 -0.00001 1.90501 A25 1.92207 0.00001 0.00000 0.00001 0.00001 1.92208 A26 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A27 1.93924 0.00001 0.00000 0.00001 0.00001 1.93925 A28 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A32 1.88856 0.00001 0.00000 0.00001 0.00001 1.88856 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88844 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98742 A40 2.14093 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08857 0.00001 0.00000 0.00001 0.00001 2.08858 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07472 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10480 -0.00000 0.00000 -0.00000 -0.00000 2.10479 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04154 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 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1.15138 0.00014 0.00000 0.00015 0.00015 1.15152 D31 -3.01829 0.00013 0.00000 0.00013 0.00013 -3.01816 D32 -0.89674 0.00013 0.00000 0.00014 0.00014 -0.89660 D33 -3.02578 0.00012 0.00000 0.00013 0.00013 -3.02565 D34 -0.91226 0.00011 0.00000 0.00012 0.00012 -0.91214 D35 1.20929 0.00012 0.00000 0.00012 0.00012 1.20942 D36 -0.94170 0.00012 0.00000 0.00012 0.00012 -0.94158 D37 1.17182 0.00011 0.00000 0.00011 0.00011 1.17193 D38 -2.98981 0.00011 0.00000 0.00012 0.00012 -2.98970 D39 -1.00563 0.00001 0.00000 0.00001 0.00001 -1.00563 D40 1.13348 0.00001 0.00000 0.00001 0.00001 1.13348 D41 -3.09086 0.00001 0.00000 0.00001 0.00001 -3.09085 D42 -3.11197 0.00001 0.00000 0.00001 0.00001 -3.11196 D43 -0.97286 0.00001 0.00000 0.00001 0.00001 -0.97284 D44 1.08599 0.00001 0.00000 0.00001 0.00001 1.08600 D45 1.05434 0.00000 0.00000 0.00000 0.00000 1.05434 D46 -3.08974 0.00001 0.00000 0.00001 0.00001 -3.08973 D47 -1.03089 0.00000 0.00000 0.00000 0.00000 -1.03088 D48 -0.00117 0.00005 0.00000 0.00005 0.00005 -0.00112 D49 -3.11080 0.00004 0.00000 0.00005 0.00005 -3.11076 D50 2.07780 0.00006 0.00000 0.00006 0.00006 2.07786 D51 -1.03183 0.00005 0.00000 0.00006 0.00006 -1.03177 D52 -2.09863 0.00005 0.00000 0.00006 0.00006 -2.09857 D53 1.07493 0.00005 0.00000 0.00005 0.00005 1.07498 D54 1.01951 0.00000 0.00000 0.00000 0.00000 1.01951 D55 3.11590 -0.00000 0.00000 -0.00000 -0.00000 3.11590 D56 -1.07348 -0.00000 0.00000 -0.00000 -0.00000 -1.07348 D57 -1.12122 0.00001 0.00000 0.00001 0.00001 -1.12121 D58 0.97517 0.00001 0.00000 0.00001 0.00001 0.97518 D59 3.06897 0.00001 0.00000 0.00001 0.00001 3.06898 D60 3.09079 0.00000 0.00000 0.00000 0.00000 3.09079 D61 -1.09601 0.00000 0.00000 0.00000 0.00000 -1.09601 D62 0.99780 0.00000 0.00000 0.00000 0.00000 0.99780 D63 2.27339 0.00002 0.00000 0.00002 0.00002 2.27341 D64 -0.87240 0.00001 0.00000 0.00002 0.00002 -0.87238 D65 -1.86145 0.00002 0.00000 0.00002 0.00002 -1.86142 D66 1.27595 0.00002 0.00000 0.00002 0.00002 1.27597 D67 0.21925 0.00002 0.00000 0.00002 0.00002 0.21928 D68 -2.92654 0.00002 0.00000 0.00002 0.00002 -2.92652 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D71 3.11563 0.00000 0.00000 0.00000 0.00000 3.11563 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00839 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14239 -0.00000 0.00000 -0.00000 -0.00000 -0.14240 D76 2.99848 -0.00000 0.00000 -0.00000 -0.00000 2.99847 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D82 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00283 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11710 -0.00001 0.00000 -0.00001 -0.00001 -3.11711 D102 0.02201 -0.00001 0.00000 -0.00001 -0.00001 0.02200 D103 -0.00578 -0.00001 0.00000 -0.00001 -0.00001 -0.00579 D104 3.13332 -0.00000 0.00000 -0.00000 -0.00000 3.13332 D105 0.00073 0.00002 0.00000 0.00002 0.00002 0.00075 D106 3.11692 0.00001 0.00000 0.00001 0.00001 3.11693 D107 -3.10999 0.00002 0.00000 0.00002 0.00002 -3.10997 D108 0.00620 0.00000 0.00000 0.00000 0.00000 0.00621 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00296 0.00000 0.00000 0.00000 0.00000 0.00297 D116 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D117 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D118 3.13358 -0.00001 0.00000 -0.00001 -0.00001 3.13357 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 3.11455 -0.00001 0.00000 -0.00001 -0.00001 3.11454 D122 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D123 -0.02180 -0.00001 0.00000 -0.00001 -0.00001 -0.02181 D124 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031459 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.214453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898516 8.113711 6.741580 2 9 0 -1.869388 10.894009 2.947875 3 9 0 2.408938 9.395287 -0.037511 4 8 0 1.162668 8.353214 4.470670 5 7 0 1.094113 11.271328 4.969356 6 7 0 2.339991 11.028359 5.454021 7 7 0 2.331281 12.893326 4.148510 8 7 0 -0.469706 7.312838 6.523590 9 7 0 3.587882 3.983937 12.074238 10 6 0 3.032972 12.031890 4.931878 11 6 0 1.114445 12.374791 4.193510 12 6 0 0.000158 10.352073 5.194039 13 6 0 0.024928 9.147520 4.217834 14 6 0 -1.279443 8.307001 4.407325 15 6 0 -1.282384 7.081916 3.493781 16 6 0 -1.425456 7.885567 5.839694 17 6 0 -2.154828 7.390214 8.103591 18 6 0 -0.859862 7.027569 7.815152 19 6 0 2.825412 4.506048 11.346333 20 6 0 0.082609 6.383469 8.731048 21 6 0 -0.221052 6.221404 10.092566 22 6 0 0.671285 5.606590 10.952580 23 6 0 1.902454 5.137792 10.465410 24 6 0 2.219016 5.296875 9.107588 25 6 0 1.316792 5.912523 8.256280 26 6 0 0.140135 9.638528 2.784223 27 6 0 1.235038 9.279704 1.996123 28 6 0 1.340278 9.759487 0.699521 29 6 0 0.391447 10.598111 0.134688 30 6 0 -0.701883 10.967673 0.910836 31 6 0 -0.804762 10.487240 2.206134 32 1 0 4.088903 12.147344 5.135203 33 1 0 0.227079 12.758132 3.707558 34 1 0 1.000493 7.905794 5.321055 35 1 0 -2.129201 8.946890 4.150899 36 1 0 -2.706894 7.259698 9.023146 37 1 0 -1.162319 6.588895 10.488807 38 1 0 0.426917 5.488844 12.002779 39 1 0 3.169239 4.934866 8.729629 40 1 0 1.559557 6.029870 7.205803 41 1 0 1.999094 8.629371 2.402542 42 1 0 0.509077 10.953025 -0.882494 43 1 0 -1.471795 11.626643 0.526237 44 1 0 -0.931254 10.913013 5.093220 45 1 0 0.073580 9.987316 6.221181 46 1 0 -0.411916 6.453990 3.698127 47 1 0 -2.184076 6.485759 3.650142 48 1 0 -1.250405 7.383564 2.443663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814702 0.000000 3 F 8.704457 5.427962 0.000000 4 O 4.659142 4.238857 4.791952 0.000000 5 N 5.390028 3.607089 5.506089 2.961213 0.000000 6 N 6.131470 4.900785 5.729625 3.083743 1.358730 7 N 7.544501 4.804624 5.455739 4.699156 2.198920 8 N 2.566716 5.250680 7.461316 2.821614 4.531095 9 N 9.357651 12.681537 13.317923 9.098707 10.478755 10 C 7.335509 5.409637 5.660028 4.152519 2.083035 11 C 6.383832 3.556343 5.334294 4.031405 1.349066 12 C 3.975859 2.972229 5.838388 2.422835 1.446461 13 C 3.998072 2.872534 4.883938 1.410426 2.493693 14 C 2.847368 3.028307 5.877507 2.443369 3.838865 15 C 3.771562 3.895465 5.607813 2.923832 5.037483 16 C 1.742226 4.196477 7.177978 2.965014 4.309187 17 C 1.712190 6.240150 9.545984 5.013109 5.953327 18 C 2.547228 6.297530 8.829238 4.127168 5.470472 19 C 8.184273 11.549082 12.396371 8.052337 9.456863 20 C 3.979803 7.589490 9.558791 4.816351 6.250171 21 C 4.688149 8.694645 10.936582 6.169684 7.312911 22 C 6.063139 9.924068 11.753968 7.056951 8.250274 23 C 6.765524 10.191868 11.344344 6.842742 8.275282 24 C 6.302514 9.272811 10.023267 5.653148 7.354214 25 C 4.990828 7.946452 9.061423 4.506835 6.290489 26 C 5.217196 2.375121 3.628886 2.354084 2.889795 27 C 6.400404 3.626193 2.350971 2.643295 3.581416 28 C 7.561906 4.079730 1.348292 4.028737 4.536271 29 C 7.787626 3.621181 2.355145 4.943186 4.931630 30 C 6.853311 2.349047 3.612335 4.794202 4.448527 31 C 5.530616 1.359805 4.068682 3.681436 3.443242 32 H 8.226460 6.469658 6.095332 4.837342 3.124688 33 H 6.367517 2.906414 5.485871 4.567381 2.134120 34 H 4.154923 4.774687 5.737294 0.974495 3.385156 35 H 2.828013 2.303485 6.191813 3.360224 4.057418 36 H 2.443686 7.128713 10.622051 6.074069 6.853761 37 H 4.402403 8.712039 11.464427 6.688524 7.581623 38 H 6.754898 10.792595 12.812388 8.091885 9.129694 39 H 7.132675 9.712252 9.865909 5.818089 7.654839 40 H 4.942905 7.317613 8.032003 3.610595 5.717624 41 H 6.563515 4.515654 2.590069 2.247894 3.793081 42 H 8.820424 4.509135 2.598079 5.986866 5.889629 43 H 7.280570 2.561086 4.511856 5.763184 5.143096 44 H 3.797802 2.341573 6.307518 3.365212 2.060545 45 H 3.551698 3.913023 6.706387 2.630721 2.063308 46 H 4.266199 4.732956 5.528421 2.585187 5.204892 47 H 3.566180 4.474917 6.569621 3.919356 5.948825 48 H 4.660630 3.600083 4.857370 3.297256 5.195247 6 7 8 9 10 6 N 0.000000 7 N 2.276519 0.000000 8 N 4.779484 6.680448 0.000000 9 N 9.747224 11.990555 7.639063 0.000000 10 C 1.326624 1.359451 6.088658 10.774543 0.000000 11 C 2.214437 1.323478 5.793287 11.774132 2.084110 12 C 2.449443 3.603503 3.350437 10.038030 3.476849 13 C 3.228812 4.399447 2.987848 10.053870 4.228212 14 C 4.647759 5.842833 2.474391 10.057897 5.722489 15 C 5.704258 6.874572 3.145396 10.341238 6.722550 16 C 4.919805 6.484661 1.307360 8.900888 6.155787 17 C 6.360796 8.127243 2.311282 7.768364 7.649719 18 C 5.640950 7.618055 1.379033 6.869202 6.964959 19 C 8.803153 11.063420 6.480333 1.176353 9.890734 20 C 6.116345 8.272510 2.457977 5.405701 7.419097 21 C 7.154149 9.293048 3.740407 4.841617 8.425148 22 C 7.900273 10.106804 4.881506 3.521030 9.116519 23 C 7.746240 10.011765 5.088803 2.600072 8.912163 24 C 6.798021 9.072548 4.239148 3.521166 7.966148 25 C 5.922108 8.163000 2.855638 4.842943 7.172418 26 C 3.728112 4.154048 4.445628 11.409020 4.325403 27 C 4.029364 4.346583 5.222325 11.625378 4.407465 28 C 5.021428 4.764301 6.571295 12.953489 5.093317 29 C 5.681306 5.014154 7.235515 14.018464 5.660955 30 C 5.467835 4.836400 6.701846 13.849050 5.590213 31 C 4.553136 4.404184 5.369313 12.608241 4.954172 32 H 2.100587 2.149252 6.788297 10.725784 1.081508 33 H 3.241396 2.154155 6.169828 12.581050 3.146335 34 H 3.400345 5.293519 1.989766 8.226847 4.615962 35 H 5.099443 5.955692 3.324712 10.958797 6.064255 36 H 7.239648 8.993500 3.354938 7.724246 8.512247 37 H 7.571267 9.599503 4.089835 5.644803 8.837768 38 H 8.788191 10.960953 5.844005 3.501650 9.980011 39 H 6.967633 9.220950 4.874760 3.502276 8.050419 40 H 5.353756 7.553121 2.495863 5.656996 6.585282 41 H 3.896521 4.619532 4.981091 10.846474 4.363895 42 H 6.596161 5.691766 8.310178 15.030772 6.429690 43 H 6.258651 5.402660 7.455289 14.743392 6.314017 44 H 3.293103 3.931698 3.901313 10.824476 4.122257 45 H 2.609391 4.223514 2.745805 9.091158 3.821072 46 H 5.619698 7.013774 2.953676 9.605143 6.671010 47 H 6.660058 7.854537 3.446713 10.513800 7.721400 48 H 5.936137 6.789143 4.154551 11.301081 6.793045 11 12 13 14 15 11 C 0.000000 12 C 2.516760 0.000000 13 C 3.406305 1.550657 0.000000 14 C 4.724758 2.537443 1.563254 0.000000 15 C 5.852259 3.902527 2.549518 1.528203 0.000000 16 C 5.414254 2.921112 2.515268 1.500203 2.483875 17 C 7.129017 4.677827 4.789423 3.907580 4.701761 18 C 6.753292 4.319976 4.268225 3.664189 4.342318 19 C 10.770673 8.944763 8.955527 8.913300 9.228849 20 C 7.586164 5.316677 5.292675 4.924403 5.457106 21 C 8.628243 6.411468 6.567734 6.147509 6.738759 22 C 9.575488 7.492051 7.636280 7.344245 7.850293 23 C 9.608946 7.654725 7.657364 7.541137 7.907365 24 C 8.687067 6.767143 6.599332 6.587302 6.852810 25 C 7.635964 5.551617 5.333213 5.223831 5.550188 26 C 3.228390 2.517132 1.519737 2.534290 3.010532 27 C 3.797712 3.591875 2.533345 3.616996 3.662058 28 C 4.370215 4.727343 3.805677 4.766599 4.675001 29 C 4.489249 5.080421 4.348636 5.128010 5.142844 30 C 4.006867 4.383794 3.844145 4.431499 4.701882 31 C 3.346022 3.097376 2.555420 3.134327 3.671838 32 H 3.128245 4.465903 5.133848 6.640571 7.563303 33 H 1.081905 2.837294 3.652091 4.750984 5.877381 34 H 4.610453 2.645957 1.926320 2.488770 3.037965 35 H 4.719488 2.756238 2.164488 1.094213 2.151054 36 H 8.005759 5.617203 5.841040 4.943709 5.712680 37 H 8.848221 6.599048 6.876134 6.320604 7.013407 38 H 10.434253 8.378070 8.611206 8.279166 8.823981 39 H 8.952711 7.203444 6.927441 7.060055 7.200061 40 H 7.037759 5.016010 4.582880 4.590940 4.791924 41 H 4.244802 3.841341 2.731500 3.856408 3.788604 42 H 5.306006 6.127347 5.432089 6.179193 6.111186 43 H 4.549423 5.057622 4.691920 5.110760 5.431090 44 H 2.670423 1.091946 2.190332 2.717166 4.166390 45 H 3.300740 1.092456 2.172792 2.818547 4.209359 46 H 6.134417 4.195546 2.777775 2.165459 1.092595 47 H 6.771720 4.701370 3.505274 2.169933 1.092200 48 H 5.793688 4.235625 2.808148 2.170148 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429524 0.000000 18 C 2.226767 1.375371 0.000000 19 C 7.733958 6.605799 5.692851 0.000000 20 C 3.590333 2.532462 1.463551 4.229349 0.000000 21 C 4.723023 3.010254 2.498918 3.714205 1.404352 22 C 5.977597 4.391466 3.769224 2.450815 2.425961 23 C 6.326334 5.207027 4.269135 1.423719 2.805630 24 C 5.537385 4.951827 3.761008 2.450531 2.426253 25 C 4.153639 3.776113 2.485104 3.715176 1.403710 26 C 3.854848 6.214294 5.755636 10.337446 6.779635 27 C 4.878001 7.236196 6.581931 10.618075 7.421286 28 C 6.130436 8.523466 7.933234 11.964901 8.802537 29 C 6.573137 8.959773 8.561780 12.989935 9.578935 30 C 5.858035 8.163638 7.951035 12.770826 9.098685 31 C 4.511843 6.796635 6.590405 11.510693 7.759051 32 H 7.004799 8.392007 7.608185 9.927938 7.886872 33 H 5.569449 7.335744 7.133941 11.541192 8.117429 34 H 2.480851 4.238440 3.233066 7.154898 3.845521 35 H 2.115110 4.248255 4.326865 9.800180 5.695700 36 H 3.488289 1.080459 2.219158 6.601984 2.938440 37 H 4.833720 2.704892 2.726233 4.579913 2.163738 38 H 6.867254 5.048196 4.643242 2.673871 3.409270 39 H 6.178154 5.896300 4.631342 2.673807 3.409654 40 H 3.770964 4.056256 2.687061 4.590034 2.152389 41 H 4.908646 7.161881 6.327380 9.883116 6.983336 42 H 7.638031 10.026950 9.640136 14.016887 10.652835 43 H 6.498509 8.708051 8.640267 13.647100 9.860323 44 H 3.157038 4.792659 4.744542 9.708921 5.897328 45 H 2.609596 3.905664 3.488862 7.992750 4.391723 46 H 2.768211 4.829324 4.180854 8.530523 5.057650 47 H 2.707232 4.544458 4.403908 9.393911 5.564524 48 H 3.437394 5.731737 5.397420 10.205386 6.504485 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428042 1.403281 0.000000 25 C 2.415019 2.789321 2.413186 1.384831 0.000000 26 C 8.075832 9.124730 9.075408 7.947115 6.723915 27 C 8.776433 9.696789 9.451439 8.209999 7.108738 28 C 10.158005 11.082388 10.818905 9.559429 8.479639 29 C 10.894496 11.917231 11.782277 10.580929 9.421850 30 C 10.347098 11.465750 11.491735 10.386354 9.142491 31 C 8.985203 10.124218 10.205942 9.149491 7.876121 32 H 8.846915 9.396991 9.073339 8.136660 7.503247 33 H 9.148659 10.189810 10.322065 9.423295 8.291002 34 H 5.205444 6.091698 5.910986 4.757004 3.562122 35 H 6.809751 8.078564 8.404553 7.536469 6.159253 36 H 2.898470 4.227006 5.275292 5.303244 4.311962 37 H 1.085376 2.131224 3.391030 3.874339 3.404064 38 H 2.146025 1.084664 2.159618 3.410366 3.873969 39 H 3.873868 3.410645 2.158439 1.084818 2.147425 40 H 3.397153 3.873827 3.396825 2.142185 1.084530 41 H 8.358457 9.165339 8.786939 7.490764 6.489456 42 H 11.973857 12.987673 12.827055 11.606794 10.467867 43 H 11.058734 12.228755 12.340093 11.283954 10.009043 44 H 6.892680 8.065876 8.381140 7.588172 6.329578 45 H 5.408930 6.475658 6.698966 5.910539 4.721349 46 H 6.401513 7.383665 7.272194 6.125601 4.904934 47 H 6.740042 7.889970 8.060063 7.112270 5.813878 48 H 7.804863 8.902370 8.906875 7.797374 6.522344 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386522 0.000000 29 C 2.829133 2.432033 1.386581 0.000000 30 C 2.446467 2.789041 2.382182 1.390810 0.000000 31 C 1.395468 2.379712 2.720424 2.394598 1.385351 32 H 5.235841 5.120715 5.738648 6.409092 6.495270 33 H 3.254541 4.005552 4.390828 4.178290 3.448241 34 H 3.190314 3.605249 4.991013 5.875195 5.632337 35 H 2.737893 4.008982 4.960808 5.020971 4.076618 36 H 7.258689 8.306522 9.587037 9.987462 9.142140 37 H 8.387924 9.225696 10.589890 11.211413 10.541501 38 H 10.113550 10.731116 12.117601 12.921202 12.422679 39 H 8.163808 8.243716 9.544878 10.661214 10.607256 40 H 5.881117 6.148781 7.502655 8.499057 8.314002 41 H 2.149373 1.082539 2.147436 3.406410 3.871449 42 H 3.912650 3.407852 2.149000 1.083724 2.163947 43 H 3.413124 3.872419 3.379949 2.163992 1.083938 44 H 2.846692 4.117345 5.078886 5.141571 4.189026 45 H 3.455252 4.438560 5.669671 6.125317 5.455475 46 H 3.358760 3.686996 4.794594 5.524240 5.312853 47 H 4.011450 4.715109 5.643096 5.991926 5.457861 48 H 2.671038 3.158016 3.924115 4.284899 3.936530 31 32 33 34 35 31 C 0.000000 32 H 5.939978 0.000000 33 H 2.911343 4.162321 0.000000 34 H 4.430073 5.250102 5.171724 0.000000 35 H 2.812282 7.062335 4.502685 3.499733 0.000000 36 H 7.778611 9.229736 8.191242 5.278980 5.188365 37 H 9.161202 9.334493 9.272284 5.754792 6.831111 38 H 11.066853 10.242527 11.031463 7.128538 8.952309 39 H 9.443385 8.110827 9.750949 5.014803 8.070599 40 H 7.103157 6.936027 7.699528 2.717336 5.607886 41 H 3.369252 4.920455 4.678651 3.168357 4.494485 42 H 3.388620 7.103114 4.940294 6.929006 6.026618 43 H 2.136639 7.241205 3.779846 6.553412 4.555374 44 H 2.921053 5.169846 2.581910 3.581469 2.487707 45 H 4.140291 4.686991 3.744234 2.449924 3.196999 46 H 4.318273 7.398435 6.336451 2.595482 3.060821 47 H 4.472082 8.579581 6.720092 3.866514 2.512158 48 H 3.144491 7.645011 5.715450 3.690345 2.476071 36 37 38 39 40 36 H 0.000000 37 H 2.232454 0.000000 38 H 4.672784 2.455177 0.000000 39 H 6.326132 4.959125 4.305895 0.000000 40 H 4.797689 4.301074 4.958484 2.472278 0.000000 41 H 8.237398 8.918843 10.222485 7.419611 5.479226 42 H 11.050105 12.294132 13.996223 11.648502 9.526883 43 H 9.632919 11.168146 13.152516 11.559183 9.226568 44 H 5.651895 6.918363 8.888658 8.110225 5.874711 45 H 4.798119 5.593688 7.334028 6.434491 4.340390 46 H 5.854222 6.833348 8.402523 6.359907 4.046032 47 H 5.453576 6.915342 8.807818 7.540851 5.183179 48 H 6.739903 8.084775 9.888380 8.064908 5.692657 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954920 2.522327 0.000000 44 H 4.587125 6.146976 4.653900 0.000000 45 H 4.487051 7.182231 6.124374 1.771695 0.000000 46 H 3.496254 6.486265 6.159592 4.700945 4.368742 47 H 4.863177 6.910451 6.057625 4.822097 4.895728 48 H 3.480369 5.186535 4.661465 4.424819 4.775154 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402237 0.0701773 0.0646236 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7885611001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000500 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2915 2738. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3099 1575. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979631 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006299 -0.000028036 0.000014380 2 9 0.000011744 0.000019658 0.000011697 3 9 -0.000003342 -0.000000052 -0.000000530 4 8 -0.000062865 -0.000063775 0.000092973 5 7 -0.000125040 0.000164533 0.000070089 6 7 0.000033528 -0.000065448 -0.000118448 7 7 0.000002459 -0.000009682 -0.000009583 8 7 0.000011432 0.000019908 0.000001021 9 7 -0.010052776 0.006886286 -0.009595487 10 6 0.000002933 -0.000010659 -0.000017369 11 6 -0.000014180 0.000030036 0.000024591 12 6 0.000004711 -0.000047767 -0.000050818 13 6 0.000027819 -0.000013055 -0.000000133 14 6 -0.000043275 0.000023151 -0.000101528 15 6 -0.000013488 -0.000005651 0.000007052 16 6 0.000015805 0.000009729 0.000013138 17 6 -0.000016091 0.000004948 0.000000413 18 6 0.000025528 -0.000011662 0.000002574 19 6 0.009786067 -0.006699054 0.009332171 20 6 -0.000041654 0.000028043 -0.000037313 21 6 0.000031548 -0.000032514 0.000075391 22 6 -0.000193085 0.000078164 0.000065438 23 6 0.000336299 -0.000229917 0.000323121 24 6 0.000042956 0.000030322 -0.000218872 25 6 0.000074328 -0.000037069 0.000023240 26 6 0.000128909 0.000015196 0.000015971 27 6 -0.000031442 -0.000049727 -0.000018867 28 6 -0.000003295 -0.000001987 -0.000001506 29 6 -0.000003410 -0.000001513 -0.000000390 30 6 -0.000004987 -0.000002749 -0.000000343 31 6 0.000018166 0.000024289 0.000006525 32 1 -0.000000517 0.000001441 0.000000003 33 1 -0.000007414 0.000002426 0.000013035 34 1 0.000005096 0.000008891 -0.000000027 35 1 0.000009100 0.000013468 -0.000003597 36 1 0.000000650 0.000002995 0.000003251 37 1 0.000009577 -0.000004806 0.000007100 38 1 0.000003851 0.000002020 -0.000007747 39 1 -0.000006001 0.000002485 -0.000000221 40 1 0.000007023 -0.000004234 0.000004220 41 1 0.000001207 0.000004221 0.000000323 42 1 -0.000003986 -0.000001394 -0.000000611 43 1 -0.000001386 0.000001447 0.000001474 44 1 -0.000075287 -0.000116725 0.000055716 45 1 0.000122598 0.000063203 0.000013688 46 1 -0.000004154 -0.000002729 0.000004258 47 1 -0.000003217 0.000002530 -0.000002071 48 1 0.000003859 0.000000813 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.010052776 RMS 0.001804407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510867 RMS 0.000962844 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 Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317008 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56966 0.00000 0.00000 0.00000 0.00000 2.56966 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66532 0.00000 0.00000 0.00001 0.00001 2.66532 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56763 -0.00000 0.00000 -0.00000 -0.00000 2.56763 R8 2.54937 0.00000 0.00000 0.00000 0.00000 2.54937 R9 2.73342 -0.00000 0.00000 -0.00001 -0.00001 2.73340 R10 2.50696 0.00000 0.00000 0.00000 0.00000 2.50696 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50101 -0.00000 0.00000 -0.00000 -0.00000 2.50101 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04450 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93032 0.00000 0.00000 0.00001 0.00001 2.93033 R19 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95413 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83497 -0.00000 0.00000 -0.00000 -0.00000 2.83497 R25 2.06776 0.00000 0.00000 0.00000 0.00000 2.06777 R26 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63705 -0.00000 0.00000 -0.00001 -0.00001 2.63704 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56002 A2 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A3 1.91515 0.00000 0.00000 0.00001 0.00001 1.91515 A4 2.12284 0.00001 0.00000 0.00003 0.00003 2.12287 A5 2.24024 -0.00002 0.00000 -0.00005 -0.00005 2.24019 A6 1.77554 -0.00000 0.00000 -0.00001 -0.00001 1.77553 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95378 A9 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13621 -0.00001 0.00000 -0.00002 -0.00002 2.13619 A14 2.21431 0.00001 0.00000 0.00002 0.00002 2.21433 A15 1.96471 0.00001 0.00000 0.00002 0.00002 1.96472 A16 1.88000 -0.00001 0.00000 -0.00004 -0.00004 1.87995 A17 1.88326 0.00001 0.00000 0.00005 0.00005 1.88331 A18 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A19 1.90865 -0.00001 0.00000 -0.00002 -0.00002 1.90864 A20 1.89194 -0.00000 0.00000 -0.00001 -0.00001 1.89194 A21 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A22 1.92682 0.00000 0.00000 0.00001 0.00001 1.92683 A23 1.86492 -0.00000 0.00000 -0.00001 -0.00001 1.86492 A24 1.90501 -0.00001 0.00000 -0.00002 -0.00002 1.90499 A25 1.92208 0.00001 0.00000 0.00004 0.00004 1.92212 A26 1.92977 -0.00001 0.00000 -0.00002 -0.00002 1.92975 A27 1.93925 0.00000 0.00000 0.00001 0.00001 1.93926 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88089 -0.00001 0.00000 -0.00002 -0.00002 1.88088 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92343 A31 1.90415 0.00000 0.00000 0.00001 0.00001 1.90416 A32 1.88856 -0.00000 0.00000 -0.00000 -0.00000 1.88856 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A39 1.98742 0.00000 0.00000 0.00002 0.00002 1.98744 A40 2.14095 -0.00001 0.00000 -0.00002 -0.00002 2.14093 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10148 0.00000 0.00000 0.00001 0.00001 2.10149 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24943 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08858 A47 2.20323 -0.00001 0.00000 -0.00004 -0.00004 2.20320 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09691 -0.00002 0.00000 -0.00006 -0.00006 2.09685 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07476 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09087 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09174 -0.00001 0.00000 -0.00004 -0.00004 2.09171 A66 2.10479 0.00000 0.00000 0.00001 0.00001 2.10480 A67 2.13643 -0.00000 0.00000 -0.00001 -0.00001 2.13643 A68 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 A69 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 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0.00000 0.00000 0.00001 0.00001 -3.14125 D30 1.15152 0.00013 0.00000 0.00043 0.00043 1.15195 D31 -3.01816 0.00013 0.00000 0.00043 0.00043 -3.01773 D32 -0.89660 0.00013 0.00000 0.00041 0.00041 -0.89619 D33 -3.02565 0.00012 0.00000 0.00039 0.00039 -3.02526 D34 -0.91214 0.00012 0.00000 0.00039 0.00039 -0.91175 D35 1.20942 0.00011 0.00000 0.00037 0.00037 1.20979 D36 -0.94158 0.00011 0.00000 0.00037 0.00037 -0.94121 D37 1.17193 0.00012 0.00000 0.00037 0.00037 1.17230 D38 -2.98970 0.00011 0.00000 0.00035 0.00035 -2.98935 D39 -1.00563 0.00001 0.00000 0.00004 0.00004 -1.00559 D40 1.13348 0.00001 0.00000 0.00004 0.00004 1.13352 D41 -3.09085 0.00001 0.00000 0.00003 0.00003 -3.09082 D42 -3.11196 0.00001 0.00000 0.00004 0.00004 -3.11192 D43 -0.97284 0.00001 0.00000 0.00004 0.00004 -0.97280 D44 1.08600 0.00001 0.00000 0.00004 0.00004 1.08604 D45 1.05434 0.00001 0.00000 0.00002 0.00002 1.05436 D46 -3.08973 0.00001 0.00000 0.00002 0.00002 -3.08971 D47 -1.03088 0.00001 0.00000 0.00002 0.00002 -1.03086 D48 -0.00112 0.00005 0.00000 0.00016 0.00016 -0.00096 D49 -3.11076 0.00005 0.00000 0.00015 0.00015 -3.11061 D50 2.07786 0.00006 0.00000 0.00018 0.00018 2.07805 D51 -1.03177 0.00005 0.00000 0.00017 0.00017 -1.03161 D52 -2.09857 0.00005 0.00000 0.00017 0.00017 -2.09841 D53 1.07498 0.00005 0.00000 0.00015 0.00015 1.07513 D54 1.01951 0.00001 0.00000 0.00002 0.00002 1.01953 D55 3.11590 0.00001 0.00000 0.00002 0.00002 3.11592 D56 -1.07348 0.00001 0.00000 0.00002 0.00002 -1.07346 D57 -1.12121 0.00000 0.00000 0.00000 0.00000 -1.12121 D58 0.97518 0.00000 0.00000 0.00000 0.00000 0.97518 D59 3.06898 0.00000 0.00000 0.00000 0.00000 3.06899 D60 3.09079 0.00000 0.00000 0.00001 0.00001 3.09080 D61 -1.09601 0.00000 0.00000 0.00001 0.00001 -1.09600 D62 0.99780 0.00000 0.00000 0.00001 0.00001 0.99781 D63 2.27341 0.00002 0.00000 0.00006 0.00006 2.27347 D64 -0.87238 0.00001 0.00000 0.00004 0.00004 -0.87234 D65 -1.86142 0.00002 0.00000 0.00007 0.00007 -1.86135 D66 1.27597 0.00002 0.00000 0.00006 0.00006 1.27602 D67 0.21928 0.00002 0.00000 0.00007 0.00007 0.21935 D68 -2.92652 0.00002 0.00000 0.00006 0.00006 -2.92646 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D71 3.11563 0.00000 0.00000 0.00000 0.00000 3.11564 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 0.00000 0.00000 0.00000 0.00000 3.00839 D74 -0.13393 0.00000 0.00000 0.00000 0.00000 -0.13393 D75 -0.14240 0.00000 0.00000 0.00001 0.00001 -0.14239 D76 2.99847 0.00000 0.00000 0.00001 0.00001 2.99848 D77 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D78 -0.01580 0.00000 0.00000 0.00000 0.00000 -0.01580 D79 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D82 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00280 D83 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 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0.00000 -0.00002 -0.00002 -0.00580 D104 3.13332 -0.00000 0.00000 -0.00001 -0.00001 3.13331 D105 0.00075 0.00002 0.00000 0.00007 0.00007 0.00082 D106 3.11693 0.00001 0.00000 0.00003 0.00003 3.11696 D107 -3.10997 0.00002 0.00000 0.00005 0.00005 -3.10992 D108 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D109 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D110 0.00140 0.00000 0.00000 0.00001 0.00001 0.00140 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13751 0.00000 0.00000 0.00001 0.00001 -3.13750 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00297 0.00000 0.00000 0.00001 0.00001 0.00297 D116 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D117 -0.00267 -0.00000 0.00000 -0.00001 -0.00001 -0.00268 D118 3.13357 -0.00001 0.00000 -0.00002 -0.00002 3.13355 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D121 3.11454 -0.00001 0.00000 -0.00004 -0.00004 3.11450 D122 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D123 -0.02181 -0.00001 0.00000 -0.00003 -0.00003 -0.02184 D124 -3.13833 0.00000 0.00000 0.00001 0.00001 -3.13832 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031939 0.000006 NO RMS Displacement 0.003170 0.000004 NO Predicted change in Energy=-8.291222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897904 8.113194 6.742207 2 9 0 -1.868825 10.894042 2.948827 3 9 0 2.408708 9.394823 -0.037436 4 8 0 1.163204 8.352878 4.470990 5 7 0 1.094305 11.271259 4.969572 6 7 0 2.340555 11.028487 5.453378 7 7 0 2.330550 12.893700 4.148220 8 7 0 -0.469049 7.312450 6.524070 9 7 0 3.570981 3.995722 12.057749 10 6 0 3.032954 12.032286 4.930973 11 6 0 1.113870 12.374864 4.193908 12 6 0 0.000723 10.351663 5.194634 13 6 0 0.025424 9.147186 4.218326 14 6 0 -1.278931 8.306648 4.407894 15 6 0 -1.281952 7.081595 3.494309 16 6 0 -1.424844 7.885154 5.840255 17 6 0 -2.154165 7.389697 8.104143 18 6 0 -0.859181 7.027128 7.815621 19 6 0 2.825666 4.506058 11.346188 20 6 0 0.083286 6.383071 8.731438 21 6 0 -0.220457 6.220980 10.093037 22 6 0 0.671749 5.606259 10.953035 23 6 0 1.903155 5.137458 10.465712 24 6 0 2.219807 5.296602 9.107639 25 6 0 1.317555 5.912191 8.256526 26 6 0 0.140461 9.638257 2.784724 27 6 0 1.235174 9.279322 1.996411 28 6 0 1.340234 9.759137 0.699806 29 6 0 0.391409 10.597907 0.135179 30 6 0 -0.701723 10.967593 0.911547 31 6 0 -0.804422 10.487121 2.206844 32 1 0 4.088987 12.147959 5.133640 33 1 0 0.226087 12.758054 3.708596 34 1 0 1.001137 7.905415 5.321364 35 1 0 -2.128705 8.946557 4.151561 36 1 0 -2.706194 7.259123 9.023715 37 1 0 -1.161743 6.588429 10.489248 38 1 0 0.427366 5.488491 12.003214 39 1 0 3.170025 4.934662 8.729636 40 1 0 1.560257 6.029603 7.206049 41 1 0 1.999220 8.628873 2.402663 42 1 0 0.508896 10.952843 -0.882010 43 1 0 -1.471610 11.626693 0.527124 44 1 0 -0.930873 10.912369 5.094228 45 1 0 0.074628 9.986830 6.221715 46 1 0 -0.411477 6.453652 3.698572 47 1 0 -2.183638 6.485442 3.650712 48 1 0 -1.250042 7.383285 2.444204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814754 0.000000 3 F 8.704382 5.427956 0.000000 4 O 4.659236 4.238831 4.791955 0.000000 5 N 5.390116 3.606362 5.506251 2.961466 0.000000 6 N 6.132003 4.899972 5.729097 3.083849 1.358729 7 N 7.544451 4.803325 5.456003 4.699568 2.198917 8 N 2.566732 5.250670 7.461309 2.821681 4.531304 9 N 9.330329 12.655069 13.296416 9.074201 10.455124 10 C 7.335866 5.408506 5.659593 4.152781 2.083029 11 C 6.383573 3.555212 5.334934 4.031821 1.349067 12 C 3.975898 2.972042 5.838535 2.422842 1.446455 13 C 3.998120 2.872509 4.883941 1.410428 2.493705 14 C 2.847370 3.028442 5.877394 2.443387 3.838835 15 C 3.771517 3.895731 5.607603 2.923842 5.037488 16 C 1.742247 4.196533 7.177916 2.965071 4.309282 17 C 1.712153 6.240124 9.545976 5.013228 5.953539 18 C 2.547184 6.297466 8.829246 4.127252 5.470717 19 C 8.183357 11.548171 12.395998 8.051717 9.456573 20 C 3.979682 7.589347 9.558839 4.816408 6.250454 21 C 4.687991 8.694502 10.936740 6.169840 7.313263 22 C 6.062856 9.923836 11.754178 7.057079 8.250613 23 C 6.765328 10.191646 11.344464 6.842744 8.275584 24 C 6.302335 9.272497 10.023148 5.652942 7.354378 25 C 4.990759 7.946290 9.061410 4.506780 6.290749 26 C 5.217198 2.375111 3.628883 2.354080 2.889650 27 C 6.400373 3.626186 2.350970 2.643296 3.581528 28 C 7.561849 4.079725 1.348290 4.028738 4.536286 29 C 7.787566 3.621182 2.355144 4.943184 4.931412 30 C 6.853276 2.349051 3.612334 4.794196 4.448089 31 C 5.530617 1.359807 4.068674 3.681427 3.442776 32 H 8.226996 6.468481 6.094516 4.837556 3.124682 33 H 6.366854 2.905244 5.487068 4.567822 2.134109 34 H 4.155056 4.774673 5.737275 0.974487 3.385460 35 H 2.828005 2.303650 6.191668 3.360231 4.057238 36 H 2.443659 7.128681 10.622048 6.074195 6.853984 37 H 4.402214 8.711844 11.464513 6.688654 7.581918 38 H 6.754605 10.792331 12.812588 8.092007 9.130024 39 H 7.132510 9.711950 9.865810 5.817869 7.655009 40 H 4.942844 7.317466 8.031977 3.610513 5.717858 41 H 6.563490 4.515645 2.590066 2.247904 3.793428 42 H 8.820351 4.509138 2.598079 5.986864 5.889407 43 H 7.280539 2.561094 4.511856 5.763175 5.142529 44 H 3.797424 2.341546 6.307910 3.365201 2.060506 45 H 3.552094 3.913035 6.706368 2.630557 2.063337 46 H 4.266160 4.733185 5.528262 2.585210 5.205013 47 H 3.566103 4.475210 6.569367 3.919378 5.948811 48 H 4.660585 3.600410 4.857085 3.297230 5.195170 6 7 8 9 10 6 N 0.000000 7 N 2.276523 0.000000 8 N 4.780082 6.680777 0.000000 9 N 9.725813 11.969684 7.612104 0.000000 10 C 1.326626 1.359452 6.089239 10.754848 0.000000 11 C 2.214442 1.323476 5.793387 11.751060 2.084109 12 C 2.449459 3.603474 3.350359 10.012346 3.476842 13 C 3.228696 4.399419 2.987845 10.028216 4.228109 14 C 4.647809 5.842674 2.474377 10.031251 5.722442 15 C 5.704249 6.874470 3.145403 10.315332 6.722481 16 C 4.920208 6.484713 1.307339 8.873735 6.156092 17 C 6.361592 8.127487 2.311322 7.741276 7.650415 18 C 5.641752 7.618456 1.379026 6.841887 6.965738 19 C 8.803557 11.063834 6.479491 1.149894 9.891514 20 C 6.117257 8.273112 2.457904 5.378456 7.420088 21 C 7.155232 9.293744 3.740405 4.815274 8.426320 22 C 7.901373 10.107617 4.881418 3.495678 9.117803 23 C 7.747194 10.012624 5.088662 2.572895 8.913384 24 C 6.798728 9.073257 4.238917 3.495871 7.967131 25 C 5.922892 8.163688 2.855535 4.816646 7.173385 26 C 3.727582 4.153736 4.445627 11.384009 4.324844 27 C 4.028904 4.346707 5.222323 11.601851 4.407094 28 C 5.020790 4.764218 6.571289 12.930431 5.092669 29 C 5.680476 5.013525 7.235506 13.994506 5.659933 30 C 5.466936 4.835351 6.701837 13.823921 5.589022 31 C 4.552355 4.403250 5.369307 12.582637 4.953167 32 H 2.100587 2.149252 6.789046 10.708435 1.081508 33 H 3.241395 2.154167 6.169660 12.556875 3.146339 34 H 3.400742 5.294015 1.989864 8.201749 4.616465 35 H 5.099357 5.955242 3.324690 10.931834 6.063986 36 H 7.240516 8.993759 3.354979 7.697926 8.513016 37 H 7.572331 9.600062 4.089825 5.619697 8.838862 38 H 8.789323 10.961759 5.843920 3.480466 9.981329 39 H 6.968256 9.221734 4.874552 3.481194 8.051391 40 H 5.354396 7.553773 2.495771 5.631934 6.586122 41 H 3.896347 4.620119 4.981097 10.823918 4.363964 42 H 6.595290 5.691096 8.310167 15.007174 6.428596 43 H 6.257670 5.401303 7.455279 14.717838 6.312646 44 H 3.293130 3.931600 3.900916 10.798024 4.122231 45 H 2.609562 4.223560 2.745781 9.065161 3.821203 46 H 5.619799 7.013923 2.953691 9.580044 6.671138 47 H 6.660119 7.854374 3.446730 10.487736 7.721359 48 H 5.935909 6.788887 4.154549 11.275553 6.792738 11 12 13 14 15 11 C 0.000000 12 C 2.516722 0.000000 13 C 3.406349 1.550662 0.000000 14 C 4.724582 2.537433 1.563260 0.000000 15 C 5.852188 3.902526 2.549529 1.528202 0.000000 16 C 5.414151 2.921085 2.515285 1.500202 2.483866 17 C 7.128947 4.677823 4.789463 3.907568 4.701728 18 C 6.753371 4.319900 4.268220 3.664145 4.342284 19 C 10.770491 8.943882 8.954767 8.912470 9.228104 20 C 7.586361 5.316533 5.292624 4.924309 5.457044 21 C 8.628468 6.411382 6.567753 6.147457 6.738742 22 C 9.575766 7.491884 7.636243 7.344122 7.850233 23 C 9.609294 7.654505 7.657259 7.540994 7.907277 24 C 8.687327 6.766800 6.599068 6.587043 6.852589 25 C 7.636262 5.551409 5.333091 5.223708 5.550103 26 C 3.228366 2.517170 1.519737 2.534273 3.010530 27 C 3.798169 3.591993 2.533349 3.616914 3.661915 28 C 4.370585 4.727457 3.805679 4.766515 4.674862 29 C 4.489187 5.080487 4.348634 5.127962 5.142794 30 C 4.006330 4.383792 3.844139 4.431505 4.701947 31 C 3.345421 3.097337 2.555412 3.134366 3.671950 32 H 3.128243 4.465904 5.133710 6.640552 7.563229 33 H 1.081906 2.837219 3.652184 4.750696 5.877268 34 H 4.610839 2.645944 1.926319 2.488800 3.037977 35 H 4.719044 2.756228 2.164482 1.094215 2.151059 36 H 8.005669 5.617212 5.841086 4.943702 5.712645 37 H 8.848309 6.598955 6.876124 6.320513 7.013333 38 H 10.434495 8.377901 8.611161 8.279030 8.823900 39 H 8.953056 7.203098 6.927178 7.059812 7.199865 40 H 7.038082 5.015789 4.582742 4.590816 4.791852 41 H 4.245569 3.841497 2.731511 3.856301 3.788383 42 H 5.305948 6.127419 5.432087 6.179139 6.111127 43 H 4.548601 5.057580 4.691912 5.110793 5.431213 44 H 2.670289 1.091945 2.190338 2.716981 4.166273 45 H 3.300717 1.092456 2.172783 2.818702 4.209446 46 H 6.134558 4.195546 2.777797 2.165458 1.092594 47 H 6.771552 4.701362 3.505285 2.169933 1.092199 48 H 5.793566 4.235629 2.808144 2.170141 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.429521 0.000000 18 C 2.226713 1.375385 0.000000 19 C 7.733073 6.604918 5.691994 0.000000 20 C 3.590216 2.532387 1.463481 4.228562 0.000000 21 C 4.722941 3.010121 2.498894 3.713517 1.404452 22 C 5.977423 4.391199 3.769083 2.450381 2.425947 23 C 6.326156 5.206864 4.268997 1.423001 2.805562 24 C 5.537136 4.951735 3.760877 2.450128 2.426244 25 C 4.153516 3.776120 2.485088 3.714515 1.403812 26 C 3.854844 6.214302 5.755623 10.336753 6.779596 27 C 4.877965 7.236207 6.581937 10.617534 7.421301 28 C 6.130391 8.523454 7.933228 11.964396 8.802548 29 C 6.573104 8.959740 8.561753 12.989339 9.578906 30 C 5.858029 8.163600 7.950992 12.770107 9.098614 31 C 4.511856 6.796616 6.590366 11.509920 7.758968 32 H 7.005223 8.392967 7.609224 9.929269 7.888202 33 H 5.569084 7.335236 7.133650 11.540626 8.117249 34 H 2.480936 4.238603 3.233186 7.154232 3.845594 35 H 2.115109 4.248220 4.326804 9.799310 5.695581 36 H 3.488293 1.080462 2.219182 6.601115 2.938383 37 H 4.833617 2.704748 2.726222 4.579306 2.163831 38 H 6.867076 5.047934 4.643118 2.673706 3.409278 39 H 6.177924 5.896222 4.631235 2.673692 3.409669 40 H 3.770847 4.056274 2.687065 4.589466 2.152486 41 H 4.908602 7.161916 6.327413 9.882674 6.983396 42 H 7.637992 10.026907 9.640107 14.016322 10.652810 43 H 6.498513 8.707999 8.640211 13.646325 9.860226 44 H 3.156675 4.792208 4.744071 9.707698 5.896809 45 H 2.609784 3.905913 3.488892 7.991702 4.391568 46 H 2.768198 4.829307 4.180838 8.529845 5.057620 47 H 2.707224 4.544402 4.403870 9.393159 5.564459 48 H 3.437382 5.731700 5.397382 10.204663 6.504422 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428551 1.403552 0.000000 25 C 2.415286 2.789592 2.413222 1.384703 0.000000 26 C 8.075859 9.124724 9.075343 7.946880 6.723819 27 C 8.776541 9.696904 9.451470 8.209818 7.108684 28 C 10.158105 11.082507 10.818951 9.559263 8.479594 29 C 10.894531 11.917262 11.782265 10.580732 9.421781 30 C 10.347063 11.465679 11.491645 10.386115 9.142389 31 C 8.985156 10.124118 10.205820 9.149231 7.876003 32 H 8.848503 9.398761 9.075019 8.138034 7.504536 33 H 9.148433 10.189636 10.322046 9.423261 8.291007 34 H 5.205621 6.091826 5.910968 4.756778 3.562056 35 H 6.809650 8.078378 8.404382 7.536208 6.159125 36 H 2.898289 4.226670 5.275122 5.303208 4.312002 37 H 1.085367 2.131068 3.391086 3.874602 3.404301 38 H 2.145924 1.084651 2.159882 3.410868 3.874226 39 H 3.874125 3.411147 2.158714 1.084804 2.147333 40 H 3.397392 3.874090 3.396896 2.142041 1.084524 41 H 8.358635 9.165546 8.787034 7.490620 6.489433 42 H 11.973895 12.987717 12.827059 11.606609 10.467805 43 H 11.058654 12.228624 12.339965 11.283698 10.008928 44 H 6.892164 8.065285 8.380581 7.587561 6.329087 45 H 5.408867 6.475442 6.698614 5.910041 4.721018 46 H 6.401548 7.383678 7.272144 6.125392 4.904863 47 H 6.739998 7.889875 8.059973 7.112082 5.813819 48 H 7.804848 8.902321 8.906794 7.797144 6.522251 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386522 0.000000 29 C 2.829132 2.432034 1.386582 0.000000 30 C 2.446466 2.789042 2.382182 1.390810 0.000000 31 C 1.395464 2.379708 2.720418 2.394593 1.385349 32 H 5.235157 5.120111 5.737682 6.407758 6.493862 33 H 3.254843 4.006421 4.391770 4.178860 3.448197 34 H 3.190305 3.605232 4.990998 5.875184 5.632330 35 H 2.737847 4.008875 4.960689 5.020881 4.076585 36 H 7.258701 8.306539 9.587028 9.987426 9.142096 37 H 8.387901 9.225747 10.589922 11.211375 10.541397 38 H 10.113527 10.731219 12.117705 12.921210 12.422579 39 H 8.163580 8.243545 9.544729 10.661038 10.607035 40 H 5.881013 6.148713 7.502601 8.498988 8.313907 41 H 2.149375 1.082539 2.147436 3.406411 3.871451 42 H 3.912649 3.407853 2.149000 1.083724 2.163947 43 H 3.413123 3.872420 3.379949 2.163992 1.083938 44 H 2.846916 4.117654 5.079253 5.141933 4.189317 45 H 3.455249 4.438538 5.669662 6.125330 5.455501 46 H 3.358789 3.686898 4.794509 5.524241 5.312948 47 H 4.011436 4.714950 5.642925 5.991845 5.457910 48 H 2.671021 3.157811 3.923917 4.284828 3.936617 31 32 33 34 35 31 C 0.000000 32 H 5.938853 0.000000 33 H 2.911072 4.162327 0.000000 34 H 4.430066 5.250641 5.172023 0.000000 35 H 2.812292 7.062092 4.502085 3.499761 0.000000 36 H 7.778589 9.230812 8.190665 5.279148 5.188335 37 H 9.161098 9.336010 9.271871 5.754958 6.830964 38 H 11.066728 10.244366 11.031217 7.128665 8.952105 39 H 9.443138 8.112172 9.751055 5.014556 8.070354 40 H 7.103043 6.937120 7.699625 2.717227 5.607759 41 H 3.369249 4.920298 4.679700 3.168339 4.494366 42 H 3.388616 7.101649 4.940894 6.928995 6.026521 43 H 2.136638 7.239610 3.779407 6.553406 4.555375 44 H 2.921269 5.169838 2.581682 3.581344 2.487537 45 H 4.140315 4.687159 3.744113 2.449762 3.197246 46 H 4.318395 7.398563 6.336566 2.595486 3.060825 47 H 4.472185 8.579569 6.719805 3.866548 2.512161 48 H 3.144633 7.644633 5.715399 3.690322 2.476073 36 37 38 39 40 36 H 0.000000 37 H 2.232252 0.000000 38 H 4.672446 2.455040 0.000000 39 H 6.326101 4.959374 4.306416 0.000000 40 H 4.797732 4.301275 4.958734 2.472158 0.000000 41 H 8.237443 8.918966 10.222686 7.419472 5.479179 42 H 11.050057 12.294091 13.996242 11.648341 9.526823 43 H 9.632856 11.167992 13.152349 11.558947 9.226466 44 H 5.651446 6.917804 8.888046 8.109657 5.874259 45 H 4.798392 5.593710 7.333840 6.433937 4.340006 46 H 5.854201 6.833327 8.402516 6.359724 4.045979 47 H 5.453513 6.915233 8.807698 7.540696 5.183142 48 H 6.739864 8.084697 9.888307 8.064701 5.692574 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954921 2.522328 0.000000 44 H 4.587409 6.147357 4.654148 0.000000 45 H 4.487010 7.182247 6.124408 1.771689 0.000000 46 H 3.496058 6.486258 6.159734 4.700829 4.368741 47 H 4.862944 6.910354 6.057743 4.821913 4.895869 48 H 3.480075 5.186454 4.661631 4.424809 4.775226 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772244 1.770138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403909 0.0702242 0.0646754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6758364255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000586 0.000211 -0.000282 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2388 2226. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2436 1665. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905081 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007245 0.000004077 -0.000063116 2 9 0.000011255 0.000022213 0.000010420 3 9 -0.000000669 -0.000000734 -0.000002749 4 8 -0.000055515 -0.000057467 0.000082744 5 7 -0.000124652 0.000166446 0.000068196 6 7 0.000031302 -0.000064475 -0.000119586 7 7 0.000006622 -0.000008031 -0.000009556 8 7 -0.000000301 0.000026519 0.000025169 9 7 0.030553252 -0.020919098 0.029145742 10 6 0.000003668 -0.000008423 -0.000018883 11 6 -0.000014840 0.000027750 0.000027488 12 6 0.000001688 -0.000051455 -0.000049804 13 6 0.000018043 -0.000019975 -0.000000668 14 6 -0.000041579 0.000017875 -0.000098142 15 6 -0.000011163 0.000003473 0.000003031 16 6 -0.000052570 0.000044714 -0.000010723 17 6 0.000051434 -0.000024134 0.000001104 18 6 -0.000076019 0.000024867 -0.000009610 19 6 -0.029717481 0.020352042 -0.028356588 20 6 0.000133474 -0.000082449 0.000115461 21 6 -0.000088111 0.000096763 -0.000228607 22 6 0.000598472 -0.000235406 -0.000198621 23 6 -0.001011982 0.000698046 -0.000984815 24 6 -0.000122878 -0.000091633 0.000661422 25 6 -0.000219558 0.000117499 -0.000070949 26 6 0.000133752 0.000016779 0.000020050 27 6 -0.000032856 -0.000048959 -0.000020899 28 6 -0.000006274 -0.000001097 -0.000000398 29 6 -0.000002015 -0.000002035 -0.000001356 30 6 -0.000006230 -0.000002317 -0.000000065 31 6 0.000019107 0.000023852 0.000006339 32 1 -0.000000224 0.000001694 -0.000000123 33 1 -0.000007282 0.000002005 0.000012826 34 1 -0.000007222 0.000000802 0.000014372 35 1 0.000009225 0.000013750 -0.000006231 36 1 0.000007573 0.000000106 -0.000000637 37 1 -0.000018794 0.000014857 -0.000017567 38 1 0.000001691 -0.000004768 0.000023919 39 1 0.000023550 -0.000009101 -0.000005466 40 1 -0.000018030 0.000011396 -0.000015022 41 1 0.000001147 0.000003947 0.000001483 42 1 -0.000003911 -0.000001388 -0.000000852 43 1 -0.000001477 0.000001657 0.000001186 44 1 -0.000075823 -0.000118071 0.000056648 45 1 0.000122412 0.000060903 0.000012520 46 1 -0.000003491 -0.000003432 0.000004412 47 1 -0.000004105 0.000002939 -0.000000579 48 1 0.000004630 -0.000002519 -0.000002924 ------------------------------------------------------------------- Cartesian Forces: Max 0.030553252 RMS 0.005480885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121914 RMS 0.002924066 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 -- RFO/linear search Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315041 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56966 0.00000 0.00000 0.00000 0.00000 2.56967 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66532 -0.00000 0.00000 -0.00000 -0.00000 2.66532 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56763 -0.00000 0.00000 -0.00000 -0.00000 2.56762 R8 2.54937 -0.00000 0.00000 -0.00000 -0.00000 2.54937 R9 2.73340 0.00000 0.00000 0.00000 0.00000 2.73340 R10 2.50696 0.00000 0.00000 0.00000 0.00000 2.50696 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50101 0.00000 0.00000 0.00000 0.00000 2.50101 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93033 -0.00000 0.00000 -0.00000 -0.00000 2.93033 R19 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83497 0.00000 0.00000 0.00000 0.00000 2.83497 R25 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63704 0.00000 0.00000 0.00000 0.00000 2.63705 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56002 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85538 -0.00001 0.00000 -0.00002 -0.00002 1.85536 A3 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A4 2.12287 0.00001 0.00000 0.00001 0.00001 2.12289 A5 2.24019 -0.00002 0.00000 -0.00002 -0.00002 2.24017 A6 1.77553 0.00000 0.00000 0.00000 0.00000 1.77553 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95378 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02252 0.00000 0.00000 0.00000 0.00000 2.02252 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13619 -0.00001 0.00000 -0.00001 -0.00001 2.13618 A14 2.21433 0.00001 0.00000 0.00001 0.00001 2.21434 A15 1.96472 0.00001 0.00000 0.00001 0.00001 1.96473 A16 1.87995 -0.00001 0.00000 -0.00002 -0.00002 1.87994 A17 1.88331 0.00002 0.00000 0.00002 0.00002 1.88333 A18 1.93323 0.00000 0.00000 0.00000 0.00000 1.93323 A19 1.90864 -0.00001 0.00000 -0.00001 -0.00001 1.90863 A20 1.89194 -0.00000 0.00000 -0.00000 -0.00000 1.89194 A21 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A22 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A23 1.86492 -0.00000 0.00000 -0.00000 -0.00000 1.86492 A24 1.90499 -0.00001 0.00000 -0.00001 -0.00001 1.90497 A25 1.92212 0.00001 0.00000 0.00001 0.00001 1.92213 A26 1.92975 0.00000 0.00000 0.00000 0.00000 1.92975 A27 1.93926 0.00001 0.00000 0.00001 0.00001 1.93926 A28 1.92623 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A29 1.88088 0.00000 0.00000 0.00000 0.00000 1.88088 A30 1.92343 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90415 A32 1.88856 0.00001 0.00000 0.00001 0.00001 1.88856 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93219 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93160 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88844 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14093 0.00002 0.00000 0.00002 0.00002 2.14095 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09691 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09087 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10480 -0.00000 0.00000 -0.00000 -0.00000 2.10480 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13643 A68 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08060 -0.00000 0.00000 -0.00000 -0.00000 2.08060 A79 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A80 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A81 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A82 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.15073 0.00000 0.00000 0.00000 0.00000 2.15074 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D2 3.13768 -0.00000 0.00000 -0.00001 -0.00001 3.13768 D3 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D4 -3.12103 0.00000 0.00000 0.00000 0.00000 -3.12103 D5 1.24384 -0.00001 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85645 0.00000 0.00000 0.00000 0.00000 -0.85645 D7 -2.95577 0.00000 0.00000 0.00000 0.00000 -2.95577 D8 0.00873 0.00001 0.00000 0.00001 0.00001 0.00873 D9 3.05177 -0.00004 0.00000 -0.00004 -0.00004 3.05173 D10 -0.01072 -0.00001 0.00000 -0.00001 -0.00001 -0.01072 D11 -3.13455 -0.00001 0.00000 -0.00001 -0.00001 -3.13456 D12 -3.04528 0.00004 0.00000 0.00004 0.00004 -3.04524 D13 0.11407 0.00004 0.00000 0.00004 0.00004 0.11411 D14 -1.40403 0.00010 0.00000 0.00010 0.00010 -1.40393 D15 2.74287 0.00010 0.00000 0.00011 0.00011 2.74297 D16 0.70371 0.00010 0.00000 0.00011 0.00011 0.70382 D17 1.61918 0.00004 0.00000 0.00005 0.00005 1.61923 D18 -0.51710 0.00005 0.00000 0.00005 0.00005 -0.51705 D19 -2.55626 0.00005 0.00000 0.00005 0.00005 -2.55621 D20 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D21 3.12768 -0.00000 0.00000 -0.00000 -0.00000 3.12768 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00737 D25 3.13021 0.00001 0.00000 0.00001 0.00001 3.13022 D26 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D27 3.14084 0.00000 0.00000 0.00001 0.00001 3.14085 D28 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D29 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D30 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0.00002 0.00002 0.21937 D68 -2.92646 0.00002 0.00000 0.00002 0.00002 -2.92644 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D71 3.11564 0.00000 0.00000 0.00000 0.00000 3.11564 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00839 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14239 -0.00000 0.00000 -0.00000 -0.00000 -0.14239 D76 2.99848 -0.00000 0.00000 -0.00000 -0.00000 2.99848 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.01580 -0.00000 0.00000 -0.00000 -0.00000 -0.01580 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13806 D82 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13926 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11714 -0.00001 0.00000 -0.00001 -0.00001 -3.11715 D102 0.02198 -0.00001 0.00000 -0.00001 -0.00001 0.02197 D103 -0.00580 -0.00001 0.00000 -0.00001 -0.00001 -0.00581 D104 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D105 0.00082 0.00002 0.00000 0.00002 0.00002 0.00084 D106 3.11696 0.00001 0.00000 0.00001 0.00001 3.11697 D107 -3.10992 0.00002 0.00000 0.00002 0.00002 -3.10990 D108 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D109 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D110 0.00140 0.00000 0.00000 0.00000 0.00000 0.00141 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13750 0.00000 0.00000 0.00000 0.00000 -3.13750 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D116 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D117 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D118 3.13355 -0.00001 0.00000 -0.00001 -0.00001 3.13354 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 3.11450 -0.00001 0.00000 -0.00001 -0.00001 3.11449 D122 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D123 -0.02184 -0.00001 0.00000 -0.00001 -0.00001 -0.02185 D124 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031461 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-1.205818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898470 8.113706 6.741568 2 9 0 -1.868719 10.894597 2.948280 3 9 0 2.408854 9.394724 -0.037598 4 8 0 1.162833 8.353026 4.470732 5 7 0 1.094027 11.271520 4.969226 6 7 0 2.340308 11.028711 5.452928 7 7 0 2.330230 12.893988 4.147860 8 7 0 -0.469664 7.312799 6.523660 9 7 0 3.587625 3.983678 12.074397 10 6 0 3.032681 12.032530 4.930522 11 6 0 1.113548 12.375159 4.193609 12 6 0 0.000451 10.351912 5.194270 13 6 0 0.025155 9.147443 4.217952 14 6 0 -1.279292 8.307027 4.407386 15 6 0 -1.282336 7.081968 3.493810 16 6 0 -1.425374 7.885568 5.839742 17 6 0 -2.154855 7.390151 8.103588 18 6 0 -0.859882 7.027494 7.815195 19 6 0 2.825195 4.505819 11.346472 20 6 0 0.082538 6.383352 8.731115 21 6 0 -0.221189 6.221248 10.092613 22 6 0 0.671100 5.606397 10.952651 23 6 0 1.902286 5.137599 10.465524 24 6 0 2.218913 5.296720 9.107722 25 6 0 1.316737 5.912405 8.256390 26 6 0 0.140389 9.638503 2.784360 27 6 0 1.235121 9.279408 1.996147 28 6 0 1.340366 9.759198 0.699547 29 6 0 0.391712 10.598099 0.134829 30 6 0 -0.701434 10.967951 0.911099 31 6 0 -0.804317 10.487502 2.206390 32 1 0 4.088729 12.148185 5.133120 33 1 0 0.225730 12.758370 3.708378 34 1 0 1.000620 7.905580 5.321095 35 1 0 -2.128982 8.947012 4.150959 36 1 0 -2.706963 7.259619 9.023116 37 1 0 -1.162471 6.588737 10.488823 38 1 0 0.426681 5.488623 12.002835 39 1 0 3.169150 4.934710 8.729796 40 1 0 1.559553 6.029781 7.205929 41 1 0 1.999038 8.628852 2.402471 42 1 0 0.509341 10.953011 -0.882353 43 1 0 -1.471189 11.627164 0.526604 44 1 0 -0.931140 10.912624 5.093859 45 1 0 0.074335 9.987058 6.221345 46 1 0 -0.411941 6.453943 3.698166 47 1 0 -2.184096 6.485902 3.650129 48 1 0 -1.250291 7.383641 2.443702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814850 0.000000 3 F 8.704356 5.427958 0.000000 4 O 4.659201 4.238838 4.791946 0.000000 5 N 5.390085 3.606128 5.506308 2.961560 0.000000 6 N 6.132100 4.899710 5.728917 3.083902 1.358728 7 N 7.544384 4.802888 5.456106 4.699723 2.198919 8 N 2.566717 5.250712 7.461260 2.821637 4.531321 9 N 9.357651 12.681424 13.318009 9.098712 10.479224 10 C 7.335913 5.408132 5.659452 4.152889 2.083030 11 C 6.383445 3.554832 5.335160 4.031970 1.349067 12 C 3.975857 2.971999 5.838584 2.422846 1.446455 13 C 3.998104 2.872520 4.883941 1.410428 2.493713 14 C 2.847371 3.028520 5.877363 2.443379 3.838818 15 C 3.771513 3.895842 5.607546 2.923836 5.037490 16 C 1.742225 4.196589 7.177882 2.965050 4.309275 17 C 1.712190 6.240210 9.545925 5.013166 5.953528 18 C 2.547229 6.297547 8.829201 4.127208 5.470746 19 C 8.184274 11.548980 12.396443 8.052345 9.457321 20 C 3.979803 7.589461 9.558789 4.816380 6.250529 21 C 4.688148 8.694598 10.936602 6.169728 7.313285 22 C 6.063138 9.923996 11.754012 7.056986 8.250688 23 C 6.765525 10.191784 11.344395 6.842755 8.275721 24 C 6.302516 9.272739 10.023303 5.653140 7.354642 25 C 4.990830 7.946408 9.061430 4.506831 6.290879 26 C 5.217199 2.375112 3.628886 2.354079 2.889603 27 C 6.400349 3.626185 2.350971 2.643290 3.581567 28 C 7.561838 4.079726 1.348292 4.028731 4.536294 29 C 7.787587 3.621183 2.355144 4.943180 4.931342 30 C 6.853324 2.349052 3.612335 4.794195 4.447947 31 C 5.530663 1.359809 4.068675 3.681428 3.442624 32 H 8.227094 6.468091 6.094247 4.837650 3.124683 33 H 6.366615 2.904844 5.487484 4.567976 2.134104 34 H 4.154993 4.774682 5.737271 0.974494 3.385571 35 H 2.828033 2.303749 6.191641 3.360225 4.057176 36 H 2.443685 7.128769 10.621996 6.074130 6.853969 37 H 4.402401 8.712003 11.464443 6.688585 7.581964 38 H 6.754896 10.792515 12.812442 8.091928 9.130110 39 H 7.132677 9.712172 9.865950 5.818059 7.655271 40 H 4.942909 7.317586 8.031989 3.610562 5.717988 41 H 6.563439 4.515646 2.590067 2.247893 3.793543 42 H 8.820375 4.509139 2.598079 5.986860 5.889336 43 H 7.280611 2.561093 4.511857 5.763176 5.142345 44 H 3.797272 2.341557 6.308045 3.365197 2.060495 45 H 3.552134 3.913060 6.706356 2.630501 2.063350 46 H 4.266138 4.733280 5.528202 2.585205 5.205053 47 H 3.566100 4.475337 6.569305 3.919371 5.948802 48 H 4.660595 3.600536 4.857021 3.297230 5.195161 6 7 8 9 10 6 N 0.000000 7 N 2.276524 0.000000 8 N 4.780211 6.680832 0.000000 9 N 9.748444 11.991859 7.639066 0.000000 10 C 1.326628 1.359451 6.089366 10.776222 0.000000 11 C 2.214441 1.323477 5.793375 11.774755 2.084108 12 C 2.449468 3.603470 3.350297 10.037847 3.476846 13 C 3.228664 4.399419 2.987818 10.053826 4.228084 14 C 4.647820 5.842621 2.474389 10.057897 5.722425 15 C 5.704251 6.874445 3.145427 10.341296 6.722468 16 C 4.920299 6.484698 1.307360 8.900890 6.156154 17 C 6.361731 8.127485 2.311282 7.768363 7.650527 18 C 5.641920 7.618525 1.379033 6.869202 6.965901 19 C 8.804380 11.064646 6.480335 1.176353 9.892363 20 C 6.117467 8.273254 2.457978 5.405702 7.420315 21 C 7.155393 9.293831 3.740408 4.841617 8.426497 22 C 7.901563 10.107763 4.881507 3.521030 9.118020 23 C 7.747463 10.012871 5.088805 2.600072 8.913704 24 C 6.799116 9.073649 4.239151 3.521166 7.967582 25 C 5.923148 8.163926 2.855641 4.842943 7.173688 26 C 3.727409 4.153639 4.445608 11.409000 4.324665 27 C 4.028752 4.346760 5.222282 11.625411 4.406978 28 C 5.020576 4.764200 6.571253 12.953533 5.092456 29 C 5.680197 5.013320 7.235491 14.018478 5.659592 30 C 5.466635 4.835001 6.701843 13.849019 5.588623 31 C 4.552097 4.402939 5.369316 12.608191 4.952834 32 H 2.100589 2.149251 6.789220 10.728076 1.081508 33 H 3.241391 2.154172 6.169574 12.581250 3.146339 34 H 3.400896 5.294201 1.989796 8.226846 4.616659 35 H 5.099328 5.955099 3.324710 10.958793 6.063901 36 H 7.240666 8.993751 3.354939 7.724245 8.513138 37 H 7.572520 9.600154 4.089836 5.644802 8.839055 38 H 8.789529 10.961914 5.844006 3.501649 9.981561 39 H 6.968621 9.222148 4.874762 3.502277 8.051841 40 H 5.354615 7.554010 2.495867 5.656995 6.586394 41 H 3.896291 4.620331 4.981033 10.846539 4.363998 42 H 6.594995 5.690876 8.310152 15.030796 6.428228 43 H 6.257342 5.400845 7.455299 14.743338 6.312183 44 H 3.293141 3.931572 3.900773 10.823929 4.122226 45 H 2.609624 4.223582 2.745723 9.090765 3.821255 46 H 5.619837 7.013979 2.953706 9.605207 6.671188 47 H 6.660137 7.854326 3.446769 10.513905 7.721350 48 H 5.935856 6.788830 4.154571 11.301127 6.792665 11 12 13 14 15 11 C 0.000000 12 C 2.516712 0.000000 13 C 3.406368 1.550662 0.000000 14 C 4.724520 2.537416 1.563255 0.000000 15 C 5.852167 3.902517 2.549530 1.528202 0.000000 16 C 5.414085 2.921038 2.515267 1.500204 2.483875 17 C 7.128865 4.677767 4.789436 3.907581 4.701736 18 C 6.753358 4.319858 4.268212 3.664188 4.342327 19 C 10.771244 8.944583 8.955485 8.913300 9.228904 20 C 7.586416 5.316529 5.292649 4.924402 5.457134 21 C 8.628464 6.411339 6.567720 6.147509 6.738774 22 C 9.575832 7.491904 7.636257 7.344244 7.850321 23 C 9.609438 7.654551 7.657325 7.541137 7.907414 24 C 8.687614 6.766952 6.599280 6.587302 6.852873 25 C 7.636404 5.551433 5.333164 5.223831 5.550246 26 C 3.228360 2.517181 1.519738 2.534272 3.010538 27 C 3.798328 3.592029 2.533348 3.616887 3.661875 28 C 4.370717 4.727496 3.805679 4.766495 4.674830 29 C 4.489175 5.080515 4.348638 5.127963 5.142798 30 C 4.006154 4.383800 3.844146 4.431530 4.701990 31 C 3.345221 3.097332 2.555419 3.134399 3.672005 32 H 3.128242 4.465911 5.133675 6.640545 7.563216 33 H 1.081906 2.837194 3.652217 4.750596 5.877232 34 H 4.610978 2.645933 1.926314 2.488780 3.037960 35 H 4.718899 2.756215 2.164478 1.094216 2.151057 36 H 8.005573 5.617154 5.841057 4.943710 5.712648 37 H 8.848314 6.598951 6.876136 6.320604 7.013405 38 H 10.434566 8.377935 8.611190 8.279166 8.824001 39 H 8.953366 7.203240 6.927377 7.060055 7.200138 40 H 7.038240 5.015814 4.582816 4.590940 4.792000 41 H 4.245832 3.841540 2.731506 3.856255 3.788310 42 H 5.305937 6.127450 5.432092 6.179141 6.111128 43 H 4.548329 5.057578 4.691920 5.110832 5.431278 44 H 2.670245 1.091944 2.190337 2.716908 4.166224 45 H 3.300712 1.092456 2.172776 2.818734 4.209460 46 H 6.134605 4.195540 2.777800 2.165458 1.092595 47 H 6.771497 4.701345 3.505283 2.169931 1.092200 48 H 5.793545 4.235636 2.808153 2.170147 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429523 0.000000 18 C 2.226766 1.375371 0.000000 19 C 7.733959 6.605798 5.692851 0.000000 20 C 3.590333 2.532461 1.463551 4.229349 0.000000 21 C 4.723022 3.010252 2.498919 3.714205 1.404352 22 C 5.977597 4.391464 3.769224 2.450815 2.425961 23 C 6.326335 5.207027 4.269136 1.423719 2.805630 24 C 5.537388 4.951827 3.761008 2.450531 2.426253 25 C 4.153641 3.776113 2.485105 3.715177 1.403710 26 C 3.854835 6.214292 5.755624 10.337426 6.779620 27 C 4.877935 7.236165 6.581906 10.618101 7.421280 28 C 6.130368 8.523426 7.933205 11.964937 8.802531 29 C 6.573101 8.959747 8.561760 12.989944 9.578926 30 C 5.858045 8.163638 7.951028 12.770798 9.098671 31 C 4.511876 6.796653 6.590406 11.510647 7.759034 32 H 7.005323 8.393147 7.609452 9.930157 7.888501 33 H 5.568937 7.335042 7.133544 11.541331 8.117220 34 H 2.480896 4.238509 3.233116 7.154901 3.845554 35 H 2.115116 4.248266 4.326868 9.800177 5.695700 36 H 3.488287 1.080459 2.219158 6.601983 2.938439 37 H 4.833719 2.704890 2.726234 4.579912 2.163739 38 H 6.867253 5.048194 4.643242 2.673871 3.409270 39 H 6.178157 5.896300 4.631343 2.673808 3.409654 40 H 3.770969 4.056258 2.687062 4.590033 2.152390 41 H 4.908554 7.161840 6.327350 9.883172 6.983336 42 H 7.637990 10.026917 9.640114 14.016905 10.652827 43 H 6.498544 8.708064 8.640268 13.647052 9.860306 44 H 3.156529 4.792052 4.743942 9.708366 5.896734 45 H 2.609791 3.905901 3.488860 7.992381 4.391551 46 H 2.768203 4.829284 4.180854 8.530582 5.057674 47 H 2.707236 4.544427 4.403935 9.394010 5.564581 48 H 3.437393 5.731718 5.397425 10.205428 6.504504 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428042 1.403281 0.000000 25 C 2.415019 2.789321 2.413186 1.384831 0.000000 26 C 8.075824 9.124719 9.075389 7.947090 6.723891 27 C 8.776443 9.696809 9.451457 8.210004 7.108728 28 C 10.158013 11.082410 10.818929 9.559444 8.479637 29 C 10.894491 11.917232 11.782281 10.580931 9.421844 30 C 10.347078 11.465726 11.491710 10.386333 9.142476 31 C 8.985181 10.124185 10.205904 9.149455 7.876096 32 H 8.848760 9.399049 9.075427 8.138565 7.504912 33 H 9.148342 10.189630 10.322113 9.423477 8.291077 34 H 5.205495 6.091735 5.910995 4.756987 3.562110 35 H 6.809751 8.078563 8.404551 7.536466 6.159252 36 H 2.898467 4.227004 5.275291 5.303244 4.311962 37 H 1.085376 2.131223 3.391030 3.874339 3.404064 38 H 2.146025 1.084665 2.159618 3.410366 3.873969 39 H 3.873868 3.410645 2.158439 1.084818 2.147425 40 H 3.397153 3.873826 3.396824 2.142184 1.084530 41 H 8.358484 9.165382 8.786981 7.490784 6.489452 42 H 11.973852 12.987677 12.827066 11.606803 10.467866 43 H 11.058705 12.228716 12.340054 11.283925 10.009026 44 H 6.892066 8.065275 8.380573 7.587642 6.329039 45 H 5.408824 6.475460 6.698636 5.910132 4.720993 46 H 6.401522 7.383689 7.272245 6.125672 4.904997 47 H 6.740078 7.890026 8.060152 7.112382 5.813981 48 H 7.804874 8.902390 8.906912 7.797422 6.522386 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386523 0.000000 29 C 2.829135 2.432034 1.386581 0.000000 30 C 2.446468 2.789041 2.382181 1.390810 0.000000 31 C 1.395464 2.379707 2.720417 2.394594 1.385350 32 H 5.234937 5.119918 5.737362 6.407310 6.493387 33 H 3.254945 4.006717 4.392096 4.179064 3.448189 34 H 3.190305 3.605230 4.990996 5.875184 5.632333 35 H 2.737845 4.008852 4.960672 5.020885 4.076614 36 H 7.258689 8.306496 9.587000 9.987436 9.142138 37 H 8.387923 9.225709 10.589897 11.211407 10.541483 38 H 10.113542 10.731143 12.117629 12.921204 12.422652 39 H 8.163777 8.243718 9.544895 10.661219 10.607235 40 H 5.881086 6.148753 7.502639 8.499049 8.313993 41 H 2.149374 1.082539 2.147436 3.406410 3.871450 42 H 3.912652 3.407853 2.149000 1.083724 2.163948 43 H 3.413125 3.872419 3.379949 2.163993 1.083938 44 H 2.846988 4.117755 5.079381 5.142066 4.189428 45 H 3.455245 4.438524 5.669656 6.125339 5.455518 46 H 3.358799 3.686860 4.794477 5.524242 5.312985 47 H 4.011443 4.714910 5.642892 5.991851 5.457960 48 H 2.671038 3.157771 3.923882 4.284835 3.936673 31 32 33 34 35 31 C 0.000000 32 H 5.938478 0.000000 33 H 2.910981 4.162329 0.000000 34 H 4.430070 5.250852 5.172126 0.000000 35 H 2.812329 7.062016 4.501888 3.499744 0.000000 36 H 7.778627 9.231012 8.190445 5.279052 5.188378 37 H 9.161186 9.336279 9.271780 5.754862 6.831114 38 H 11.066819 10.244674 11.031211 7.128585 8.952308 39 H 9.443345 8.112701 9.751308 5.014760 8.070595 40 H 7.103137 6.937444 7.699732 2.717283 5.607885 41 H 3.369248 4.920260 4.680057 3.168332 4.494328 42 H 3.388617 7.101153 4.941110 6.928994 6.026525 43 H 2.136639 7.239071 3.779266 6.553410 4.555420 44 H 2.921351 5.169839 2.581606 3.581291 2.487471 45 H 4.140331 4.687223 3.744074 2.449695 3.197311 46 H 4.318443 7.398616 6.336603 2.595473 3.060824 47 H 4.472245 8.579571 6.719710 3.866527 2.512156 48 H 3.144704 7.644540 5.715397 3.690314 2.476076 36 37 38 39 40 36 H 0.000000 37 H 2.232451 0.000000 38 H 4.672781 2.455176 0.000000 39 H 6.326132 4.959125 4.305896 0.000000 40 H 4.797691 4.301074 4.958483 2.472276 0.000000 41 H 8.237365 8.918873 10.222540 7.419628 5.479190 42 H 11.050071 12.294123 13.996229 11.648516 9.526880 43 H 9.632928 11.168117 13.152470 11.559154 9.226564 44 H 5.651287 6.917741 8.888048 8.109738 5.874227 45 H 4.798382 5.593715 7.333873 6.434005 4.339969 46 H 5.854172 6.833336 8.402538 6.359998 4.046122 47 H 5.453532 6.915347 8.807861 7.540985 5.183307 48 H 6.739878 8.084773 9.888395 8.064967 5.692712 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954920 2.522329 0.000000 44 H 4.587497 6.147498 4.654250 0.000000 45 H 4.486982 7.182257 6.124432 1.771687 0.000000 46 H 3.495980 6.486257 6.159791 4.700783 4.368730 47 H 4.862869 6.910358 6.057822 4.821837 4.895892 48 H 3.479999 5.186458 4.661711 4.424806 4.775249 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402377 0.0701731 0.0646231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7974621173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000499 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3395 1976. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1151. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979715 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006177 -0.000027749 0.000014482 2 9 0.000011972 0.000020018 0.000011887 3 9 -0.000003319 -0.000000003 -0.000000512 4 8 -0.000063136 -0.000063799 0.000094202 5 7 -0.000125461 0.000164403 0.000068070 6 7 0.000033541 -0.000065569 -0.000118792 7 7 0.000002442 -0.000009646 -0.000009451 8 7 0.000011375 0.000019651 0.000000913 9 7 -0.010052230 0.006886695 -0.009595776 10 6 0.000002896 -0.000010588 -0.000017348 11 6 -0.000014561 0.000030940 0.000025690 12 6 0.000003900 -0.000047474 -0.000050283 13 6 0.000027685 -0.000012932 -0.000000370 14 6 -0.000043572 0.000023164 -0.000102497 15 6 -0.000013175 -0.000005734 0.000007180 16 6 0.000015595 0.000009842 0.000013173 17 6 -0.000016100 0.000004896 0.000000404 18 6 0.000025538 -0.000011625 0.000002585 19 6 0.009785553 -0.006699469 0.009332439 20 6 -0.000041647 0.000028026 -0.000037320 21 6 0.000031575 -0.000032467 0.000075404 22 6 -0.000193081 0.000078148 0.000065427 23 6 0.000336298 -0.000229911 0.000323129 24 6 0.000042973 0.000030328 -0.000218873 25 6 0.000074301 -0.000037156 0.000023220 26 6 0.000130551 0.000015943 0.000016388 27 6 -0.000032112 -0.000050775 -0.000019258 28 6 -0.000003367 -0.000002074 -0.000001548 29 6 -0.000003453 -0.000001587 -0.000000418 30 6 -0.000005065 -0.000002813 -0.000000361 31 6 0.000018554 0.000024776 0.000006651 32 1 -0.000000523 0.000001438 -0.000000002 33 1 -0.000007373 0.000002097 0.000012704 34 1 0.000004983 0.000008703 -0.000000153 35 1 0.000009087 0.000013320 -0.000004035 36 1 0.000000646 0.000002962 0.000003243 37 1 0.000009600 -0.000004777 0.000007105 38 1 0.000003863 0.000002020 -0.000007749 39 1 -0.000005989 0.000002491 -0.000000223 40 1 0.000007030 -0.000004216 0.000004219 41 1 0.000001193 0.000004197 0.000000291 42 1 -0.000004015 -0.000001420 -0.000000622 43 1 -0.000001380 0.000001467 0.000001484 44 1 -0.000076026 -0.000117897 0.000056824 45 1 0.000124100 0.000063568 0.000013655 46 1 -0.000004113 -0.000002696 0.000004211 47 1 -0.000003168 0.000002477 -0.000002002 48 1 0.000003789 0.000000809 0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010052230 RMS 0.001804413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510878 RMS 0.000962852 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 Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317056 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56967 0.00000 0.00000 0.00001 0.00001 2.56967 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66532 0.00000 0.00000 0.00001 0.00001 2.66533 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56762 -0.00000 0.00000 -0.00000 -0.00000 2.56762 R8 2.54937 0.00000 0.00000 0.00000 0.00000 2.54937 R9 2.73340 -0.00000 0.00000 -0.00001 -0.00001 2.73339 R10 2.50696 0.00000 0.00000 0.00000 0.00000 2.50697 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50101 -0.00000 0.00000 -0.00000 -0.00000 2.50100 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93033 0.00000 0.00000 0.00001 0.00001 2.93034 R19 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83497 -0.00000 0.00000 -0.00000 -0.00000 2.83497 R25 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63705 -0.00000 0.00000 -0.00001 -0.00001 2.63704 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85536 0.00000 0.00000 0.00000 0.00000 1.85537 A3 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A4 2.12289 0.00001 0.00000 0.00003 0.00003 2.12292 A5 2.24017 -0.00002 0.00000 -0.00005 -0.00005 2.24012 A6 1.77553 -0.00000 0.00000 -0.00001 -0.00001 1.77552 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02252 0.00000 0.00000 0.00000 0.00000 2.02253 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11387 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13618 -0.00001 0.00000 -0.00002 -0.00002 2.13616 A14 2.21434 0.00001 0.00000 0.00003 0.00003 2.21436 A15 1.96473 0.00001 0.00000 0.00002 0.00002 1.96475 A16 1.87994 -0.00001 0.00000 -0.00004 -0.00004 1.87989 A17 1.88333 0.00001 0.00000 0.00005 0.00005 1.88338 A18 1.93323 0.00000 0.00000 0.00000 0.00000 1.93324 A19 1.90863 -0.00001 0.00000 -0.00002 -0.00002 1.90861 A20 1.89194 -0.00000 0.00000 -0.00001 -0.00001 1.89193 A21 1.91506 0.00000 0.00000 0.00000 0.00000 1.91507 A22 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A23 1.86492 -0.00000 0.00000 -0.00001 -0.00001 1.86491 A24 1.90497 -0.00001 0.00000 -0.00002 -0.00002 1.90495 A25 1.92213 0.00001 0.00000 0.00004 0.00004 1.92217 A26 1.92975 -0.00001 0.00000 -0.00003 -0.00003 1.92972 A27 1.93926 0.00000 0.00000 0.00001 0.00001 1.93927 A28 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88088 -0.00001 0.00000 -0.00002 -0.00002 1.88086 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90415 0.00000 0.00000 0.00001 0.00001 1.90416 A32 1.88856 -0.00000 0.00000 -0.00000 -0.00000 1.88856 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93219 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93160 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A39 1.98743 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00004 -0.00004 3.11445 D122 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D123 -0.02185 -0.00001 0.00000 -0.00003 -0.00003 -0.02188 D124 -3.13832 0.00000 0.00000 0.00001 0.00001 -3.13831 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031942 0.000006 NO RMS Displacement 0.003171 0.000004 NO Predicted change in Energy=-8.280899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897857 8.113191 6.742196 2 9 0 -1.868148 10.894636 2.949235 3 9 0 2.408621 9.394251 -0.037527 4 8 0 1.163371 8.352690 4.471052 5 7 0 1.094218 11.271453 4.969442 6 7 0 2.340872 11.028846 5.452281 7 7 0 2.329489 12.894370 4.147569 8 7 0 -0.469007 7.312410 6.524140 9 7 0 3.570722 3.995458 12.057908 10 6 0 3.032658 12.032935 4.929613 11 6 0 1.112966 12.375236 4.194009 12 6 0 0.001018 10.351501 5.194867 13 6 0 0.025653 9.147109 4.218444 14 6 0 -1.278778 8.306674 4.407955 15 6 0 -1.281901 7.081647 3.494339 16 6 0 -1.424761 7.885155 5.840303 17 6 0 -2.154191 7.389635 8.104141 18 6 0 -0.859201 7.027053 7.815664 19 6 0 2.825447 4.505824 11.346327 20 6 0 0.083214 6.382953 8.731505 21 6 0 -0.220595 6.220824 10.093085 22 6 0 0.671563 5.606065 10.953106 23 6 0 1.902986 5.137263 10.465826 24 6 0 2.219703 5.296443 9.107772 25 6 0 1.317499 5.912070 8.256637 26 6 0 0.140717 9.638231 2.784862 27 6 0 1.235257 9.279021 1.996434 28 6 0 1.340322 9.758842 0.699831 29 6 0 0.391674 10.597891 0.135320 30 6 0 -0.701270 10.967872 0.911812 31 6 0 -0.803973 10.487386 2.207101 32 1 0 4.088809 12.148812 5.131549 33 1 0 0.224728 12.758293 3.709422 34 1 0 1.001267 7.905200 5.321404 35 1 0 -2.128483 8.946680 4.151620 36 1 0 -2.706262 7.259047 9.023685 37 1 0 -1.161894 6.588273 10.489264 38 1 0 0.427129 5.488269 12.003270 39 1 0 3.169933 4.934501 8.729803 40 1 0 1.560252 6.029510 7.206174 41 1 0 1.999163 8.628347 2.402590 42 1 0 0.509161 10.952824 -0.881871 43 1 0 -1.471000 11.627218 0.527493 44 1 0 -0.930758 10.911976 5.094872 45 1 0 0.075389 9.986570 6.221879 46 1 0 -0.411500 6.453605 3.698612 47 1 0 -2.183657 6.485586 3.650699 48 1 0 -1.249926 7.383362 2.444243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814903 0.000000 3 F 8.704279 5.427952 0.000000 4 O 4.659295 4.238812 4.791949 0.000000 5 N 5.390171 3.605391 5.506477 2.961816 0.000000 6 N 6.132635 4.898888 5.728392 3.084012 1.358727 7 N 7.544330 4.801573 5.456384 4.700141 2.198916 8 N 2.566732 5.250704 7.461252 2.821704 4.531532 9 N 9.330329 12.654955 13.296503 9.074205 10.455598 10 C 7.336270 5.406988 5.659024 4.153157 2.083024 11 C 6.383180 3.553686 5.335812 4.032390 1.349068 12 C 3.975895 2.971808 5.838735 2.422853 1.446448 13 C 3.998152 2.872495 4.883944 1.410431 2.493725 14 C 2.847373 3.028658 5.877248 2.443397 3.838788 15 C 3.771469 3.896115 5.607331 2.923846 5.037495 16 C 1.742247 4.196647 7.177818 2.965108 4.309370 17 C 1.712152 6.240184 9.545915 5.013285 5.953739 18 C 2.547185 6.297484 8.829207 4.127292 5.470992 19 C 8.183357 11.548069 12.396071 8.051725 9.457037 20 C 3.979682 7.589318 9.558837 4.816437 6.250815 21 C 4.687990 8.694455 10.936760 6.169885 7.313639 22 C 6.062855 9.923763 11.754222 7.057114 8.251030 23 C 6.765328 10.191562 11.344516 6.842757 8.276028 24 C 6.302337 9.272426 10.023184 5.652934 7.354811 25 C 4.990761 7.946246 9.061417 4.506777 6.291144 26 C 5.217200 2.375103 3.628883 2.354076 2.889459 27 C 6.400317 3.626178 2.350969 2.643291 3.581684 28 C 7.561779 4.079721 1.348291 4.028732 4.536313 29 C 7.787526 3.621184 2.355144 4.943178 4.931125 30 C 6.853290 2.349056 3.612333 4.794189 4.447505 31 C 5.530664 1.359811 4.068667 3.681418 3.442153 32 H 8.227632 6.466900 6.093438 4.837870 3.124678 33 H 6.365942 2.903659 5.488697 4.568420 2.134093 34 H 4.155127 4.774668 5.737252 0.974486 3.385879 35 H 2.828025 2.303917 6.191492 3.360232 4.056994 36 H 2.443658 7.128737 10.621991 6.074256 6.854192 37 H 4.402212 8.711808 11.464529 6.688715 7.582259 38 H 6.754603 10.792250 12.812642 8.092050 9.130441 39 H 7.132512 9.711871 9.865852 5.817840 7.655447 40 H 4.942848 7.317439 8.031962 3.610481 5.718227 41 H 6.563412 4.515637 2.590064 2.247903 3.793899 42 H 8.820300 4.509142 2.598079 5.986858 5.889116 43 H 7.280580 2.561101 4.511856 5.763167 5.141772 44 H 3.796888 2.341529 6.308443 3.365185 2.060457 45 H 3.552531 3.913071 6.706338 2.630335 2.063379 46 H 4.266100 4.733513 5.528038 2.585229 5.205176 47 H 3.566025 4.475636 6.569045 3.919394 5.948787 48 H 4.660550 3.600870 4.856730 3.297204 5.195084 6 7 8 9 10 6 N 0.000000 7 N 2.276528 0.000000 8 N 4.780816 6.681164 0.000000 9 N 9.727044 11.970996 7.612106 0.000000 10 C 1.326629 1.359451 6.089953 10.756540 0.000000 11 C 2.214445 1.323475 5.793476 11.751688 2.084106 12 C 2.449484 3.603442 3.350219 10.012162 3.476840 13 C 3.228548 4.399392 2.987816 10.028171 4.227981 14 C 4.647870 5.842461 2.474374 10.031251 5.722379 15 C 5.704244 6.874344 3.145433 10.315388 6.722402 16 C 4.920706 6.484750 1.307339 8.873736 6.156461 17 C 6.362532 8.127727 2.311322 7.741276 7.651226 18 C 5.642729 7.618929 1.379026 6.841887 6.966686 19 C 8.804794 11.065070 6.479493 1.149894 9.893157 20 C 6.118387 8.273861 2.457905 5.378456 7.421314 21 C 7.156483 9.294531 3.740406 4.815274 8.427677 22 C 7.902672 10.108582 4.881419 3.495678 9.119314 23 C 7.748428 10.013740 5.088664 2.572895 8.914938 24 C 6.799835 9.074369 4.238919 3.495871 7.968579 25 C 5.923943 8.164623 2.855538 4.816646 7.174667 26 C 3.726877 4.153328 4.445606 11.383989 4.324105 27 C 4.028293 4.346893 5.222279 11.601883 4.406612 28 C 5.019939 4.764125 6.571246 12.930475 5.091812 29 C 5.679363 5.012693 7.235481 13.994519 5.658567 30 C 5.465730 4.833945 6.701834 13.823890 5.587424 31 C 4.551309 4.401997 5.369311 12.582586 4.951820 32 H 2.100590 2.149250 6.789976 10.710745 1.081508 33 H 3.241390 2.154184 6.169404 12.557076 3.146344 34 H 3.401299 5.294703 1.989894 8.201748 4.617168 35 H 5.099241 5.954644 3.324688 10.931831 6.063630 36 H 7.241539 8.994007 3.354979 7.697925 8.513909 37 H 7.573590 9.600714 4.089826 5.619696 8.840155 38 H 8.790669 10.962725 5.843921 3.480466 9.982888 39 H 6.969257 9.222946 4.874554 3.481195 8.052829 40 H 5.355265 7.554673 2.495775 5.631934 6.587247 41 H 3.896123 4.620933 4.981037 10.823984 4.364078 42 H 6.594120 5.690208 8.310140 15.007198 6.427131 43 H 6.256353 5.399476 7.455289 14.717785 6.310800 44 H 3.293169 3.931473 3.900372 10.797473 4.122198 45 H 2.609795 4.223627 2.745699 9.064768 3.821387 46 H 5.619941 7.014132 2.953721 9.580105 6.671320 47 H 6.660200 7.854163 3.446785 10.487839 7.721310 48 H 5.935628 6.788575 4.154568 11.275598 6.792357 11 12 13 14 15 11 C 0.000000 12 C 2.516674 0.000000 13 C 3.406413 1.550667 0.000000 14 C 4.724342 2.537405 1.563261 0.000000 15 C 5.852095 3.902516 2.549542 1.528201 0.000000 16 C 5.413979 2.921010 2.515284 1.500203 2.483865 17 C 7.128791 4.677761 4.789475 3.907569 4.701704 18 C 6.753436 4.319781 4.268207 3.664144 4.342293 19 C 10.771067 8.943701 8.954724 8.912470 9.228158 20 C 7.586615 5.316384 5.292598 4.924308 5.457072 21 C 8.628689 6.411252 6.567739 6.147457 6.738757 22 C 9.576111 7.491736 7.636220 7.344121 7.850260 23 C 9.609791 7.654330 7.657220 7.540993 7.907324 24 C 8.687880 6.766609 6.599016 6.587043 6.852651 25 C 7.636707 5.551225 5.333042 5.223708 5.550160 26 C 3.228337 2.517220 1.519737 2.534254 3.010536 27 C 3.798795 3.592149 2.533352 3.616803 3.661729 28 C 4.371097 4.727613 3.805681 4.766409 4.674687 29 C 4.489117 5.080584 4.348637 5.127914 5.142746 30 C 4.005614 4.383798 3.844140 4.431536 4.702055 31 C 3.344613 3.097293 2.555410 3.134438 3.672118 32 H 3.128240 4.465911 5.133538 6.640527 7.563144 33 H 1.081907 2.837118 3.652312 4.750304 5.877117 34 H 4.611368 2.645921 1.926312 2.488809 3.037971 35 H 4.718452 2.756204 2.164472 1.094219 2.151062 36 H 8.005478 5.617160 5.841103 4.943703 5.712613 37 H 8.848400 6.598855 6.876125 6.320513 7.013331 38 H 10.434810 8.377765 8.611144 8.279029 8.823919 39 H 8.953719 7.202894 6.927115 7.059812 7.199941 40 H 7.038568 5.015593 4.582679 4.590816 4.791926 41 H 4.246611 3.841699 2.731516 3.856145 3.788084 42 H 5.305883 6.127524 5.432090 6.179086 6.111066 43 H 4.547499 5.057536 4.691911 5.110866 5.431404 44 H 2.670111 1.091942 2.190343 2.716721 4.166105 45 H 3.300689 1.092455 2.172768 2.818890 4.209548 46 H 6.134748 4.195539 2.777822 2.165457 1.092595 47 H 6.771328 4.701336 3.505295 2.169932 1.092200 48 H 5.793423 4.235640 2.808149 2.170139 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.429520 0.000000 18 C 2.226712 1.375385 0.000000 19 C 7.733074 6.604918 5.691995 0.000000 20 C 3.590216 2.532386 1.463481 4.228563 0.000000 21 C 4.722941 3.010119 2.498894 3.713517 1.404452 22 C 5.977422 4.391198 3.769083 2.450381 2.425947 23 C 6.326157 5.206863 4.268998 1.423001 2.805562 24 C 5.537138 4.951735 3.760878 2.450128 2.426245 25 C 4.153519 3.776120 2.485089 3.714515 1.403812 26 C 3.854831 6.214299 5.755611 10.336733 6.779581 27 C 4.877898 7.236174 6.581911 10.617561 7.421294 28 C 6.130321 8.523412 7.933199 11.964433 8.802541 29 C 6.573067 8.959712 8.561732 12.989349 9.578896 30 C 5.858038 8.163599 7.950986 12.770078 9.098599 31 C 4.511889 6.796633 6.590367 11.509875 7.758951 32 H 7.005751 8.394112 7.610499 9.931506 7.889842 33 H 5.568567 7.334527 7.133248 11.540766 8.117038 34 H 2.480981 4.238673 3.233236 7.154235 3.845627 35 H 2.115115 4.248231 4.326807 9.799307 5.695582 36 H 3.488292 1.080462 2.219183 6.601114 2.938382 37 H 4.833616 2.704746 2.726223 4.579305 2.163832 38 H 6.867075 5.047932 4.643118 2.673705 3.409278 39 H 6.177926 5.896222 4.631235 2.673692 3.409669 40 H 3.770852 4.056276 2.687066 4.589466 2.152486 41 H 4.908509 7.161874 6.327381 9.882731 6.983396 42 H 7.637950 10.026872 9.640083 14.016341 10.652801 43 H 6.498548 8.708010 8.640211 13.646277 9.860209 44 H 3.156161 4.791594 4.743465 9.707139 5.896211 45 H 2.609980 3.906150 3.488890 7.991330 4.391394 46 H 2.768190 4.829266 4.180837 8.529902 5.057643 47 H 2.707228 4.544372 4.403896 9.393256 5.564515 48 H 3.437382 5.731682 5.397387 10.204704 6.504441 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428551 1.403552 0.000000 25 C 2.415285 2.789591 2.413222 1.384703 0.000000 26 C 8.075850 9.124713 9.075325 7.946855 6.723795 27 C 8.776550 9.696924 9.451488 8.209823 7.108675 28 C 10.158113 11.082529 10.818976 9.559278 8.479592 29 C 10.894525 11.917263 11.782270 10.580735 9.421775 30 C 10.347043 11.465655 11.491621 10.386095 9.142375 31 C 8.985134 10.124085 10.205782 9.149195 7.875978 32 H 8.850359 9.400831 9.077123 8.139956 7.506217 33 H 9.148113 10.189454 10.322095 9.423445 8.291084 34 H 5.205671 6.091863 5.910977 4.756762 3.562045 35 H 6.809650 8.078377 8.404379 7.536206 6.159124 36 H 2.898287 4.226668 5.275121 5.303208 4.312002 37 H 1.085367 2.131067 3.391086 3.874602 3.404301 38 H 2.145924 1.084651 2.159882 3.410868 3.874226 39 H 3.874125 3.411147 2.158714 1.084804 2.147333 40 H 3.397392 3.874090 3.396896 2.142041 1.084524 41 H 8.358661 9.165590 8.787076 7.490641 6.489429 42 H 11.973890 12.987721 12.827070 11.606618 10.467805 43 H 11.058624 12.228584 12.339925 11.283669 10.008911 44 H 6.891544 8.064678 8.380010 7.587028 6.328545 45 H 5.408761 6.475242 6.698282 5.909633 4.720660 46 H 6.401557 7.383701 7.272193 6.125461 4.904925 47 H 6.740033 7.889929 8.060060 7.112192 5.813920 48 H 7.804858 8.902340 8.906830 7.797191 6.522292 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386523 0.000000 29 C 2.829134 2.432035 1.386581 0.000000 30 C 2.446468 2.789043 2.382181 1.390810 0.000000 31 C 1.395461 2.379702 2.720411 2.394589 1.385348 32 H 5.234251 5.119317 5.736398 6.405971 6.491969 33 H 3.255250 4.007597 4.393050 4.179643 3.448145 34 H 3.190296 3.605213 4.990980 5.875173 5.632326 35 H 2.737798 4.008743 4.960550 5.020792 4.076581 36 H 7.258700 8.306511 9.586989 9.987398 9.142093 37 H 8.387900 9.225759 10.589929 11.211368 10.541378 38 H 10.113519 10.731246 12.117733 12.921212 12.422551 39 H 8.163550 8.243548 9.544747 10.661043 10.607015 40 H 5.880982 6.148686 7.502585 8.498980 8.313898 41 H 2.149376 1.082539 2.147435 3.406411 3.871451 42 H 3.912650 3.407854 2.149000 1.083724 2.163947 43 H 3.413124 3.872421 3.379949 2.163993 1.083938 44 H 2.847215 4.118068 5.079754 5.142434 4.189723 45 H 3.455242 4.438503 5.669649 6.125353 5.455545 46 H 3.358828 3.686759 4.794388 5.524241 5.313081 47 H 4.011429 4.714747 5.642717 5.991767 5.458009 48 H 2.671020 3.157561 3.923680 4.284761 3.936760 31 32 33 34 35 31 C 0.000000 32 H 5.937343 0.000000 33 H 2.910707 4.162335 0.000000 34 H 4.430063 5.251400 5.172427 0.000000 35 H 2.812340 7.061772 4.501281 3.499772 0.000000 36 H 7.778605 9.232092 8.189860 5.279221 5.188348 37 H 9.161082 9.337804 9.271360 5.755028 6.830967 38 H 11.066694 10.246525 11.030962 7.128711 8.952104 39 H 9.443098 8.114065 9.751419 5.014514 8.070350 40 H 7.103024 6.938553 7.699832 2.717175 5.607758 41 H 3.369244 4.920113 4.681120 3.168314 4.494207 42 H 3.388613 7.099682 4.941720 6.928983 6.026426 43 H 2.136639 7.237462 3.778822 6.553404 4.555421 44 H 2.921570 5.169831 2.581376 3.581164 2.487299 45 H 4.140355 4.687392 3.743953 2.449532 3.197561 46 H 4.318568 7.398748 6.336718 2.595476 3.060828 47 H 4.472349 8.579561 6.719421 3.866561 2.512160 48 H 3.144849 7.644163 5.715345 3.690290 2.476078 36 37 38 39 40 36 H 0.000000 37 H 2.232249 0.000000 38 H 4.672443 2.455039 0.000000 39 H 6.326101 4.959374 4.306416 0.000000 40 H 4.797734 4.301276 4.958733 2.472157 0.000000 41 H 8.237409 8.918996 10.222741 7.419490 5.479144 42 H 11.050022 12.294082 13.996248 11.648356 9.526819 43 H 9.632864 11.167963 13.152302 11.558919 9.226462 44 H 5.650831 6.917175 8.887431 8.109168 5.873773 45 H 4.798655 5.593735 7.333684 6.433451 4.339583 46 H 5.854151 6.833315 8.402531 6.359813 4.046067 47 H 5.453470 6.915238 8.807740 7.540827 5.183268 48 H 6.739839 8.084695 9.888321 8.064759 5.692628 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954921 2.522330 0.000000 44 H 4.587786 6.147885 4.654501 0.000000 45 H 4.486941 7.182275 6.124465 1.771681 0.000000 46 H 3.495779 6.486248 6.159936 4.700665 4.368728 47 H 4.862631 6.910259 6.057943 4.821651 4.896034 48 H 3.479698 5.186375 4.661879 4.424796 4.775321 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772244 1.770139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404050 0.0702200 0.0646750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6846770979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000590 0.000212 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2435 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2435 1664. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905165 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007120 0.000004365 -0.000063012 2 9 0.000011460 0.000022545 0.000010598 3 9 -0.000000646 -0.000000685 -0.000002731 4 8 -0.000055787 -0.000057492 0.000083976 5 7 -0.000125073 0.000166314 0.000066191 6 7 0.000031315 -0.000064600 -0.000119927 7 7 0.000006601 -0.000007992 -0.000009430 8 7 -0.000000358 0.000026259 0.000025061 9 7 0.030551585 -0.020920354 0.029146555 10 6 0.000003630 -0.000008348 -0.000018861 11 6 -0.000015218 0.000028630 0.000028584 12 6 0.000000858 -0.000051141 -0.000049312 13 6 0.000017911 -0.000019859 -0.000000904 14 6 -0.000041879 0.000017887 -0.000099113 15 6 -0.000010849 0.000003391 0.000003159 16 6 -0.000052780 0.000044830 -0.000010692 17 6 0.000051425 -0.000024189 0.000001097 18 6 -0.000076008 0.000024906 -0.000009601 19 6 -0.029715843 0.020353250 -0.028357393 20 6 0.000133470 -0.000082474 0.000115461 21 6 -0.000088066 0.000096820 -0.000228596 22 6 0.000598485 -0.000235424 -0.000198607 23 6 -0.001011910 0.000698107 -0.000984838 24 6 -0.000122900 -0.000091652 0.000661410 25 6 -0.000219577 0.000117418 -0.000070981 26 6 0.000135433 0.000017570 0.000020486 27 6 -0.000033541 -0.000050029 -0.000021298 28 6 -0.000006347 -0.000001186 -0.000000440 29 6 -0.000002060 -0.000002111 -0.000001385 30 6 -0.000006308 -0.000002381 -0.000000083 31 6 0.000019500 0.000024349 0.000006472 32 1 -0.000000230 0.000001692 -0.000000127 33 1 -0.000007234 0.000001697 0.000012503 34 1 -0.000007337 0.000000609 0.000014243 35 1 0.000009212 0.000013606 -0.000006669 36 1 0.000007569 0.000000073 -0.000000645 37 1 -0.000018770 0.000014887 -0.000017562 38 1 0.000001701 -0.000004770 0.000023918 39 1 0.000023562 -0.000009095 -0.000005467 40 1 -0.000018021 0.000011414 -0.000015025 41 1 0.000001134 0.000003924 0.000001453 42 1 -0.000003940 -0.000001414 -0.000000863 43 1 -0.000001471 0.000001678 0.000001196 44 1 -0.000076565 -0.000119259 0.000057776 45 1 0.000123930 0.000061271 0.000012487 46 1 -0.000003450 -0.000003400 0.000004366 47 1 -0.000004055 0.000002886 -0.000000509 48 1 0.000004560 -0.000002524 -0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.030551585 RMS 0.005480884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121889 RMS 0.002924067 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 -- RFO/linear search Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315047 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56967 0.00000 0.00000 0.00000 0.00000 2.56967 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66533 -0.00000 0.00000 -0.00000 -0.00000 2.66533 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56762 -0.00000 0.00000 -0.00000 -0.00000 2.56762 R8 2.54937 -0.00000 0.00000 -0.00000 -0.00000 2.54937 R9 2.73339 0.00000 0.00000 0.00000 0.00000 2.73339 R10 2.50697 0.00000 0.00000 0.00000 0.00000 2.50697 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50100 0.00000 0.00000 0.00000 0.00000 2.50101 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93034 -0.00000 0.00000 -0.00000 -0.00000 2.93034 R19 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95412 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83497 0.00000 0.00000 0.00000 0.00000 2.83498 R25 2.06777 0.00000 0.00000 0.00000 0.00000 2.06778 R26 2.06470 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85537 -0.00001 0.00000 -0.00002 -0.00002 1.85535 A3 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A4 2.12292 0.00001 0.00000 0.00001 0.00001 2.12294 A5 2.24012 -0.00002 0.00000 -0.00002 -0.00002 2.24010 A6 1.77552 0.00000 0.00000 0.00000 0.00000 1.77552 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95382 A9 2.02253 0.00000 0.00000 0.00000 0.00000 2.02253 A10 2.11387 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13616 -0.00001 0.00000 -0.00001 -0.00001 2.13615 A14 2.21436 0.00001 0.00000 0.00001 0.00001 2.21437 A15 1.96475 0.00001 0.00000 0.00001 0.00001 1.96476 A16 1.87989 -0.00001 0.00000 -0.00002 -0.00002 1.87988 A17 1.88338 0.00002 0.00000 0.00002 0.00002 1.88340 A18 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A19 1.90861 -0.00001 0.00000 -0.00001 -0.00001 1.90860 A20 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A21 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A22 1.92684 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A23 1.86491 -0.00000 0.00000 -0.00000 -0.00000 1.86491 A24 1.90495 -0.00001 0.00000 -0.00001 -0.00001 1.90494 A25 1.92217 0.00001 0.00000 0.00001 0.00001 1.92218 A26 1.92972 0.00000 0.00000 0.00000 0.00000 1.92973 A27 1.93927 0.00001 0.00000 0.00001 0.00001 1.93928 A28 1.92623 -0.00002 0.00000 -0.00002 -0.00002 1.92621 A29 1.88086 0.00000 0.00000 0.00000 0.00000 1.88086 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A32 1.88856 0.00001 0.00000 0.00001 0.00001 1.88857 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88844 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14093 0.00002 0.00000 0.00002 0.00002 2.14096 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24943 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20320 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09685 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07476 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10480 -0.00000 0.00000 -0.00000 -0.00000 2.10480 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04153 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 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-0.00001 -0.00001 -3.13460 D12 -3.04511 0.00004 0.00000 0.00004 0.00004 -3.04507 D13 0.11423 0.00004 0.00000 0.00004 0.00004 0.11427 D14 -1.40362 0.00010 0.00000 0.00010 0.00010 -1.40352 D15 2.74330 0.00010 0.00000 0.00011 0.00011 2.74340 D16 0.70415 0.00010 0.00000 0.00011 0.00011 0.70425 D17 1.61937 0.00004 0.00000 0.00005 0.00005 1.61942 D18 -0.51689 0.00005 0.00000 0.00005 0.00005 -0.51684 D19 -2.55604 0.00005 0.00000 0.00005 0.00005 -2.55599 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12766 -0.00000 0.00000 -0.00000 -0.00000 3.12766 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D24 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D25 3.13024 0.00001 0.00000 0.00001 0.00001 3.13025 D26 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D27 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D28 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 1.15253 0.00014 0.00000 0.00015 0.00015 1.15268 D31 -3.01716 0.00013 0.00000 0.00014 0.00014 -3.01702 D32 -0.89564 0.00013 0.00000 0.00014 0.00014 -0.89549 D33 -3.02474 0.00013 0.00000 0.00013 0.00013 -3.02460 D34 -0.91124 0.00012 0.00000 0.00012 0.00012 -0.91111 D35 1.21028 0.00012 0.00000 0.00013 0.00013 1.21041 D36 -0.94071 0.00012 0.00000 0.00013 0.00013 -0.94058 D37 1.17279 0.00011 0.00000 0.00012 0.00012 1.17291 D38 -2.98887 0.00011 0.00000 0.00012 0.00012 -2.98875 D39 -1.00555 0.00001 0.00000 0.00001 0.00001 -1.00554 D40 1.13357 0.00001 0.00000 0.00001 0.00001 1.13358 D41 -3.09078 0.00001 0.00000 0.00001 0.00001 -3.09077 D42 -3.11186 0.00001 0.00000 0.00001 0.00001 -3.11185 D43 -0.97274 0.00001 0.00000 0.00001 0.00001 -0.97273 D44 1.08609 0.00001 0.00000 0.00001 0.00001 1.08611 D45 1.05439 0.00000 0.00000 0.00000 0.00000 1.05439 D46 -3.08968 0.00001 0.00000 0.00001 0.00001 -3.08967 D47 -1.03084 0.00000 0.00000 0.00000 0.00000 -1.03084 D48 -0.00074 0.00005 0.00000 0.00005 0.00005 -0.00068 D49 -3.11041 0.00005 0.00000 0.00005 0.00005 -3.11036 D50 2.07830 0.00006 0.00000 0.00006 0.00006 2.07836 D51 -1.03138 0.00006 0.00000 0.00006 0.00006 -1.03132 D52 -2.09818 0.00005 0.00000 0.00006 0.00006 -2.09812 D53 1.07533 0.00005 0.00000 0.00005 0.00005 1.07538 D54 1.01955 0.00000 0.00000 0.00000 0.00000 1.01955 D55 3.11594 -0.00000 0.00000 -0.00000 -0.00000 3.11594 D56 -1.07344 -0.00000 0.00000 -0.00000 -0.00000 -1.07344 D57 -1.12119 0.00001 0.00000 0.00001 0.00001 -1.12118 D58 0.97519 0.00001 0.00000 0.00001 0.00001 0.97520 D59 3.06900 0.00001 0.00000 0.00001 0.00001 3.06901 D60 3.09081 0.00000 0.00000 0.00000 0.00000 3.09081 D61 -1.09599 -0.00000 0.00000 -0.00000 -0.00000 -1.09599 D62 0.99782 0.00000 0.00000 0.00000 0.00000 0.99782 D63 2.27355 0.00002 0.00000 0.00002 0.00002 2.27356 D64 -0.87229 0.00001 0.00000 0.00002 0.00002 -0.87227 D65 -1.86126 0.00002 0.00000 0.00002 0.00002 -1.86124 D66 1.27610 0.00002 0.00000 0.00002 0.00002 1.27611 D67 0.21945 0.00002 0.00000 0.00002 0.00002 0.21947 D68 -2.92638 0.00002 0.00000 0.00002 0.00002 -2.92636 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D71 3.11564 0.00000 0.00000 0.00000 0.00000 3.11564 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00839 D74 -0.13392 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14239 -0.00000 0.00000 -0.00000 -0.00000 -0.14239 D76 2.99849 -0.00000 0.00000 -0.00000 -0.00000 2.99848 D77 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.14000 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11718 -0.00001 0.00000 -0.00001 -0.00001 -3.11720 D102 0.02194 -0.00001 0.00000 -0.00001 -0.00001 0.02193 D103 -0.00583 -0.00001 0.00000 -0.00001 -0.00001 -0.00583 D104 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D105 0.00091 0.00002 0.00000 0.00002 0.00002 0.00094 D106 3.11700 0.00001 0.00000 0.00001 0.00001 3.11701 D107 -3.10985 0.00002 0.00000 0.00002 0.00002 -3.10983 D108 0.00623 0.00000 0.00000 0.00000 0.00000 0.00624 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13748 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D116 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D117 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D118 3.13352 -0.00001 0.00000 -0.00001 -0.00001 3.13352 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 3.11445 -0.00001 0.00000 -0.00001 -0.00001 3.11444 D122 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D123 -0.02188 -0.00001 0.00000 -0.00001 -0.00001 -0.02189 D124 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13830 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031462 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.196961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898423 8.113704 6.741557 2 9 0 -1.868041 10.895193 2.948690 3 9 0 2.408766 9.394149 -0.037690 4 8 0 1.163001 8.352838 4.470794 5 7 0 1.093939 11.271715 4.969096 6 7 0 2.340626 11.029072 5.451829 7 7 0 2.329166 12.894661 4.147209 8 7 0 -0.469621 7.312759 6.523730 9 7 0 3.587364 3.983411 12.074557 10 6 0 3.032383 12.033182 4.929159 11 6 0 1.112642 12.375533 4.193711 12 6 0 0.000747 10.351749 5.194504 13 6 0 0.025385 9.147366 4.218070 14 6 0 -1.279138 8.307053 4.407447 15 6 0 -1.282285 7.082020 3.493839 16 6 0 -1.425291 7.885570 5.839790 17 6 0 -2.154881 7.390090 8.103586 18 6 0 -0.859902 7.027418 7.815239 19 6 0 2.824975 4.505583 11.346611 20 6 0 0.082466 6.383233 8.731182 21 6 0 -0.221327 6.221092 10.092661 22 6 0 0.670914 5.606203 10.952722 23 6 0 1.902116 5.137403 10.465639 24 6 0 2.218808 5.296560 9.107856 25 6 0 1.316680 5.912283 8.256501 26 6 0 0.140646 9.638477 2.784498 27 6 0 1.235204 9.279105 1.996169 28 6 0 1.340453 9.758901 0.699571 29 6 0 0.391978 10.598082 0.134969 30 6 0 -0.700980 10.968230 0.911363 31 6 0 -0.803867 10.487767 2.206647 32 1 0 4.088549 12.149042 5.131026 33 1 0 0.224368 12.758610 3.709205 34 1 0 1.000751 7.905365 5.321136 35 1 0 -2.128758 8.947135 4.151018 36 1 0 -2.707032 7.259544 9.023086 37 1 0 -1.162622 6.588582 10.488839 38 1 0 0.426444 5.488401 12.002891 39 1 0 3.169057 4.934548 8.729963 40 1 0 1.559548 6.029687 7.206055 41 1 0 1.998980 8.628324 2.402397 42 1 0 0.509606 10.952990 -0.882214 43 1 0 -1.470577 11.627689 0.526974 44 1 0 -0.931025 10.912230 5.094504 45 1 0 0.075098 9.986798 6.221510 46 1 0 -0.411964 6.453896 3.698206 47 1 0 -2.184114 6.486047 3.650116 48 1 0 -1.250175 7.383718 2.443741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814999 0.000000 3 F 8.704251 5.427953 0.000000 4 O 4.659261 4.238818 4.791940 0.000000 5 N 5.390139 3.605153 5.506535 2.961911 0.000000 6 N 6.132732 4.898622 5.728214 3.084065 1.358726 7 N 7.544261 4.801132 5.456492 4.700298 2.198918 8 N 2.566718 5.250746 7.461202 2.821660 4.531550 9 N 9.357651 12.681310 13.318097 9.098717 10.479701 10 C 7.336318 5.406610 5.658886 4.153267 2.083025 11 C 6.383051 3.553301 5.336042 4.032541 1.349068 12 C 3.975853 2.971763 5.838785 2.422856 1.446449 13 C 3.998136 2.872505 4.883944 1.410430 2.493734 14 C 2.847374 3.028737 5.877215 2.443389 3.838771 15 C 3.771465 3.896228 5.607272 2.923840 5.037496 16 C 1.742225 4.196704 7.177784 2.965087 4.309362 17 C 1.712190 6.240271 9.545863 5.013223 5.953728 18 C 2.547229 6.297565 8.829161 4.127248 5.471021 19 C 8.184274 11.548878 12.396516 8.052353 9.457786 20 C 3.979803 7.589432 9.558787 4.816410 6.250890 21 C 4.688147 8.694551 10.936622 6.169773 7.313661 22 C 6.063137 9.923923 11.754056 7.057021 8.251107 23 C 6.765525 10.191700 11.344448 6.842768 8.276166 24 C 6.302518 9.272668 10.023340 5.653133 7.355077 25 C 4.990832 7.946364 9.061437 4.506828 6.291276 26 C 5.217201 2.375104 3.628886 2.354075 2.889412 27 C 6.400293 3.626178 2.350971 2.643285 3.581724 28 C 7.561768 4.079721 1.348292 4.028725 4.536322 29 C 7.787546 3.621185 2.355144 4.943174 4.931055 30 C 6.853337 2.349056 3.612334 4.794189 4.447362 31 C 5.530710 1.359812 4.068668 3.681420 3.442000 32 H 8.227730 6.466505 6.093171 4.837965 3.124679 33 H 6.365700 2.903253 5.489119 4.568575 2.134089 34 H 4.155064 4.774677 5.737247 0.974494 3.385991 35 H 2.828053 2.304017 6.191464 3.360227 4.056932 36 H 2.443684 7.128825 10.621939 6.074191 6.854176 37 H 4.402399 8.711966 11.464459 6.688645 7.582306 38 H 6.754894 10.792433 12.812496 8.091971 9.130528 39 H 7.132678 9.712094 9.865993 5.818031 7.655712 40 H 4.942913 7.317559 8.031975 3.610531 5.718360 41 H 6.563360 4.515637 2.590065 2.247893 3.794016 42 H 8.820323 4.509143 2.598079 5.986853 5.889045 43 H 7.280651 2.561101 4.511857 5.763168 5.141586 44 H 3.796733 2.341540 6.308581 3.365181 2.060445 45 H 3.552571 3.913096 6.706327 2.630278 2.063392 46 H 4.266078 4.733609 5.527977 2.585224 5.205217 47 H 3.566022 4.475765 6.568981 3.919387 5.948778 48 H 4.660561 3.600998 4.856664 3.297204 5.195075 6 7 8 9 10 6 N 0.000000 7 N 2.276530 0.000000 8 N 4.780946 6.681220 0.000000 9 N 9.749678 11.993177 7.639068 0.000000 10 C 1.326631 1.359451 6.090081 10.777919 0.000000 11 C 2.214444 1.323476 5.793464 11.775385 2.084105 12 C 2.449493 3.603438 3.350157 10.037663 3.476844 13 C 3.228517 4.399392 2.987789 10.053781 4.227957 14 C 4.647882 5.842408 2.474387 10.057897 5.722362 15 C 5.704247 6.874320 3.145457 10.341353 6.722389 16 C 4.920797 6.484734 1.307360 8.900891 6.156524 17 C 6.362672 8.127724 2.311282 7.768362 7.651340 18 C 5.642900 7.618998 1.379033 6.869203 6.966851 19 C 8.805621 11.065886 6.480338 1.176353 9.894011 20 C 6.118600 8.274006 2.457979 5.405702 7.421544 21 C 7.156647 9.294619 3.740408 4.841617 8.427857 22 C 7.902865 10.108731 4.881508 3.521029 9.119535 23 C 7.748700 10.013990 5.088807 2.600072 8.915262 24 C 6.800226 9.074764 4.239153 3.521167 7.969034 25 C 5.924203 8.164864 2.855643 4.842944 7.174973 26 C 3.726703 4.153232 4.445587 11.408980 4.323925 27 C 4.028142 4.346949 5.222237 11.625444 4.406498 28 C 5.019724 4.764110 6.571211 12.953579 5.091600 29 C 5.679082 5.012488 7.235466 14.018492 5.658225 30 C 5.465427 4.833593 6.701840 13.848989 5.587021 31 C 4.551049 4.401683 5.369321 12.608140 4.951484 32 H 2.100591 2.149249 6.790153 10.730394 1.081509 33 H 3.241386 2.154189 6.169317 12.581454 3.146344 34 H 3.401455 5.294891 1.989826 8.226845 4.617365 35 H 5.099212 5.954499 3.324708 10.958790 6.063544 36 H 7.241690 8.993999 3.354939 7.724243 8.514032 37 H 7.573781 9.600806 4.089837 5.644801 8.840349 38 H 8.790878 10.962882 5.844007 3.501649 9.983124 39 H 6.969626 9.223365 4.874764 3.502278 8.053285 40 H 5.355487 7.554914 2.495870 5.656995 6.587523 41 H 3.896068 4.621149 4.980973 10.846606 4.364116 42 H 6.593824 5.689989 8.310125 15.030820 6.426762 43 H 6.256022 5.399016 7.455309 14.743285 6.310334 44 H 3.293179 3.931443 3.900227 10.823378 4.122193 45 H 2.609858 4.223649 2.745641 9.090371 3.821438 46 H 5.619980 7.014189 2.953736 9.605268 6.671372 47 H 6.660219 7.854115 3.446824 10.514007 7.721302 48 H 5.935575 6.788518 4.154589 11.301172 6.792284 11 12 13 14 15 11 C 0.000000 12 C 2.516664 0.000000 13 C 3.406433 1.550667 0.000000 14 C 4.724280 2.537389 1.563255 0.000000 15 C 5.852075 3.902507 2.549542 1.528200 0.000000 16 C 5.413912 2.920962 2.515266 1.500205 2.483874 17 C 7.128707 4.677704 4.789448 3.907581 4.701712 18 C 6.753423 4.319739 4.268200 3.664187 4.342336 19 C 10.771823 8.944403 8.955442 8.913299 9.228956 20 C 7.586670 5.316379 5.292624 4.924401 5.457161 21 C 8.628686 6.411208 6.567706 6.147508 6.738789 22 C 9.576178 7.491756 7.636234 7.344244 7.850347 23 C 9.609936 7.654376 7.657286 7.541137 7.907461 24 C 8.688170 6.766762 6.599229 6.587302 6.852935 25 C 7.636851 5.551249 5.333116 5.223831 5.550302 26 C 3.228333 2.517231 1.519738 2.534253 3.010543 27 C 3.798957 3.592185 2.533351 3.616776 3.661688 28 C 4.371232 4.727652 3.805682 4.766389 4.674653 29 C 4.489106 5.080613 4.348641 5.127915 5.142748 30 C 4.005438 4.383807 3.844147 4.431561 4.702098 31 C 3.344412 3.097288 2.555417 3.134472 3.672174 32 H 3.128240 4.465918 5.133503 6.640520 7.563132 33 H 1.081907 2.837093 3.652345 4.750203 5.877080 34 H 4.611509 2.645910 1.926307 2.488789 3.037954 35 H 4.718306 2.756192 2.164468 1.094220 2.151060 36 H 8.005380 5.617102 5.841074 4.943711 5.712616 37 H 8.848404 6.598851 6.876137 6.320604 7.013403 38 H 10.434881 8.377799 8.611173 8.279165 8.824020 39 H 8.954032 7.203036 6.927314 7.060054 7.200213 40 H 7.038729 5.015618 4.582754 4.590941 4.792073 41 H 4.246879 3.841743 2.731511 3.856099 3.788008 42 H 5.305874 6.127555 5.432095 6.179086 6.111066 43 H 4.547225 5.057534 4.691919 5.110905 5.431469 44 H 2.670067 1.091942 2.190343 2.716648 4.166056 45 H 3.300684 1.092455 2.172760 2.818922 4.209562 46 H 6.134797 4.195532 2.777825 2.165457 1.092595 47 H 6.771273 4.701319 3.505292 2.169930 1.092200 48 H 5.793403 4.235647 2.808158 2.170145 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.429522 0.000000 18 C 2.226766 1.375372 0.000000 19 C 7.733960 6.605797 5.692852 0.000000 20 C 3.590333 2.532461 1.463552 4.229349 0.000000 21 C 4.723021 3.010251 2.498919 3.714205 1.404352 22 C 5.977596 4.391463 3.769224 2.450815 2.425961 23 C 6.326337 5.207026 4.269136 1.423719 2.805630 24 C 5.537390 4.951827 3.761009 2.450531 2.426253 25 C 4.153644 3.776114 2.485105 3.715177 1.403710 26 C 3.854821 6.214289 5.755612 10.337407 6.779605 27 C 4.877868 7.236132 6.581879 10.618128 7.421273 28 C 6.130298 8.523383 7.933176 11.964974 8.802525 29 C 6.573064 8.959718 8.561739 12.989955 9.578916 30 C 5.858055 8.163638 7.951022 12.770769 9.098656 31 C 4.511909 6.796670 6.590406 11.510602 7.759017 32 H 7.005853 8.394294 7.610729 9.932401 7.890145 33 H 5.568419 7.334331 7.133142 11.541472 8.117008 34 H 2.480942 4.238579 3.233166 7.154904 3.845588 35 H 2.115121 4.248278 4.326872 9.800174 5.695701 36 H 3.488286 1.080459 2.219159 6.601982 2.938439 37 H 4.833717 2.704889 2.726234 4.579911 2.163739 38 H 6.867252 5.048192 4.643242 2.673871 3.409270 39 H 6.178160 5.896300 4.631343 2.673808 3.409654 40 H 3.770974 4.056260 2.687064 4.590033 2.152390 41 H 4.908460 7.161797 6.327318 9.883229 6.983336 42 H 7.637947 10.026882 9.640091 14.016924 10.652817 43 H 6.498579 8.708075 8.640268 13.647004 9.860289 44 H 3.156013 4.791437 4.743334 9.707806 5.896134 45 H 2.609988 3.906138 3.488858 7.992009 4.391377 46 H 2.768195 4.829243 4.180853 8.530638 5.057697 47 H 2.707240 4.544397 4.403960 9.394107 5.564637 48 H 3.437393 5.731700 5.397430 10.205469 6.504523 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428042 1.403281 0.000000 25 C 2.415018 2.789320 2.413185 1.384831 0.000000 26 C 8.075815 9.124708 9.075371 7.947066 6.723867 27 C 8.776453 9.696828 9.451476 8.210009 7.108719 28 C 10.158021 11.082431 10.818955 9.559459 8.479636 29 C 10.894485 11.917233 11.782286 10.580933 9.421840 30 C 10.347058 11.465701 11.491685 10.386313 9.142461 31 C 8.985159 10.124153 10.205865 9.149420 7.876071 32 H 8.850619 9.401124 9.077537 8.140493 7.506598 33 H 9.148021 10.189449 10.322162 9.423663 8.291154 34 H 5.205545 6.091773 5.911005 4.756972 3.562099 35 H 6.809752 8.078562 8.404549 7.536464 6.159250 36 H 2.898465 4.227002 5.275290 5.303243 4.311962 37 H 1.085376 2.131223 3.391029 3.874339 3.404064 38 H 2.146024 1.084665 2.159619 3.410366 3.873969 39 H 3.873867 3.410645 2.158439 1.084818 2.147425 40 H 3.397153 3.873826 3.396824 2.142183 1.084530 41 H 8.358510 9.165426 8.787023 7.490805 6.489449 42 H 11.973847 12.987681 12.827077 11.606812 10.467865 43 H 11.058675 12.228676 12.340014 11.283896 10.009009 44 H 6.891445 8.064666 8.380000 7.587107 6.328496 45 H 5.408718 6.475259 6.698303 5.909723 4.720634 46 H 6.401531 7.383712 7.272294 6.125741 4.905059 47 H 6.740113 7.890080 8.060240 7.112491 5.814082 48 H 7.804884 8.902410 8.906948 7.797468 6.522426 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386523 0.000000 29 C 2.829137 2.432035 1.386581 0.000000 30 C 2.446470 2.789042 2.382180 1.390810 0.000000 31 C 1.395461 2.379701 2.720410 2.394590 1.385348 32 H 5.234030 5.119125 5.736078 6.405521 6.491491 33 H 3.255353 4.007897 4.393381 4.179849 3.448137 34 H 3.190296 3.605210 4.990977 5.875173 5.632329 35 H 2.737796 4.008719 4.960532 5.020795 4.076609 36 H 7.258689 8.306468 9.586960 9.987408 9.142135 37 H 8.387921 9.225721 10.589904 11.211399 10.541464 38 H 10.113534 10.731170 12.117657 12.921207 12.422624 39 H 8.163747 8.243722 9.544913 10.661224 10.607215 40 H 5.881055 6.148726 7.502624 8.499042 8.313985 41 H 2.149375 1.082539 2.147435 3.406410 3.871450 42 H 3.912654 3.407854 2.149000 1.083724 2.163948 43 H 3.413126 3.872420 3.379948 2.163994 1.083938 44 H 2.847289 4.118170 5.079883 5.142568 4.189836 45 H 3.455238 4.438489 5.669644 6.125361 5.455562 46 H 3.358838 3.686720 4.794354 5.524243 5.313119 47 H 4.011436 4.714706 5.642682 5.991772 5.458060 48 H 2.671037 3.157519 3.923643 4.284767 3.936816 31 32 33 34 35 31 C 0.000000 32 H 5.936966 0.000000 33 H 2.910615 4.162336 0.000000 34 H 4.430066 5.251613 5.172532 0.000000 35 H 2.812377 7.061695 4.501082 3.499756 0.000000 36 H 7.778644 9.232294 8.189637 5.279126 5.188392 37 H 9.161170 9.338076 9.271268 5.754932 6.831117 38 H 11.066784 10.246838 11.030956 7.128632 8.952307 39 H 9.443305 8.114601 9.751674 5.014719 8.070591 40 H 7.103118 6.938884 7.699940 2.717230 5.607884 41 H 3.369243 4.920078 4.681481 3.168307 4.494168 42 H 3.388614 7.099185 4.941939 6.928982 6.026429 43 H 2.136640 7.236919 3.778680 6.553408 4.555466 44 H 2.921653 5.169832 2.581299 3.581111 2.487233 45 H 4.140371 4.687456 3.743914 2.449464 3.197627 46 H 4.318617 7.398803 6.336754 2.595462 3.060827 47 H 4.472409 8.579564 6.719325 3.866540 2.512155 48 H 3.144920 7.644069 5.715343 3.690282 2.476082 36 37 38 39 40 36 H 0.000000 37 H 2.232448 0.000000 38 H 4.672778 2.455175 0.000000 39 H 6.326132 4.959125 4.305896 0.000000 40 H 4.797693 4.301075 4.958483 2.472275 0.000000 41 H 8.237331 8.918902 10.222596 7.419646 5.479155 42 H 11.050035 12.294114 13.996235 11.648531 9.526877 43 H 9.632935 11.168088 13.152423 11.559126 9.226561 44 H 5.650670 6.917110 8.887432 8.109249 5.873740 45 H 4.798645 5.593739 7.333716 6.433518 4.339546 46 H 5.854122 6.833324 8.402553 6.360087 4.046210 47 H 5.453489 6.915352 8.807903 7.541116 5.183432 48 H 6.739854 8.084770 9.888409 8.065025 5.692766 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954920 2.522331 0.000000 44 H 4.587875 6.148027 4.654604 0.000000 45 H 4.486914 7.182285 6.124490 1.771679 0.000000 46 H 3.495699 6.486246 6.159993 4.700618 4.368717 47 H 4.862553 6.910262 6.058023 4.821575 4.896056 48 H 3.479621 5.186377 4.661960 4.424794 4.775344 46 47 48 46 H 0.000000 47 H 1.773094 0.000000 48 H 1.772244 1.770140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402518 0.0701689 0.0646227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8062736410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000497 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3426 3351. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2272 201. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979800 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006055 -0.000027464 0.000014585 2 9 0.000012172 0.000020341 0.000012062 3 9 -0.000003295 0.000000046 -0.000000494 4 8 -0.000063411 -0.000063827 0.000095440 5 7 -0.000125879 0.000164275 0.000066071 6 7 0.000033555 -0.000065696 -0.000119137 7 7 0.000002421 -0.000009607 -0.000009323 8 7 0.000011318 0.000019393 0.000000805 9 7 -0.010051672 0.006887124 -0.009596063 10 6 0.000002860 -0.000010517 -0.000017324 11 6 -0.000014942 0.000031814 0.000026784 12 6 0.000003063 -0.000047151 -0.000049805 13 6 0.000027553 -0.000012819 -0.000000605 14 6 -0.000043870 0.000023176 -0.000103466 15 6 -0.000012862 -0.000005816 0.000007307 16 6 0.000015385 0.000009954 0.000013208 17 6 -0.000016110 0.000004842 0.000000394 18 6 0.000025548 -0.000011588 0.000002595 19 6 0.009785028 -0.006699901 0.009332706 20 6 -0.000041640 0.000028009 -0.000037327 21 6 0.000031602 -0.000032419 0.000075417 22 6 -0.000193076 0.000078132 0.000065417 23 6 0.000336298 -0.000229905 0.000323138 24 6 0.000042990 0.000030335 -0.000218875 25 6 0.000074274 -0.000037244 0.000023200 26 6 0.000132243 0.000016752 0.000016830 27 6 -0.000032802 -0.000051853 -0.000019661 28 6 -0.000003441 -0.000002163 -0.000001591 29 6 -0.000003498 -0.000001665 -0.000000448 30 6 -0.000005143 -0.000002878 -0.000000379 31 6 0.000018949 0.000025275 0.000006786 32 1 -0.000000529 0.000001437 -0.000000006 33 1 -0.000007321 0.000001795 0.000012386 34 1 0.000004867 0.000008507 -0.000000284 35 1 0.000009077 0.000013175 -0.000004470 36 1 0.000000642 0.000002929 0.000003235 37 1 0.000009623 -0.000004749 0.000007110 38 1 0.000003874 0.000002019 -0.000007751 39 1 -0.000005978 0.000002497 -0.000000225 40 1 0.000007038 -0.000004198 0.000004217 41 1 0.000001180 0.000004175 0.000000260 42 1 -0.000004043 -0.000001445 -0.000000634 43 1 -0.000001374 0.000001487 0.000001494 44 1 -0.000076774 -0.000119084 0.000057952 45 1 0.000125624 0.000063936 0.000013621 46 1 -0.000004072 -0.000002663 0.000004165 47 1 -0.000003118 0.000002424 -0.000001933 48 1 0.000003718 0.000000804 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.010051672 RMS 0.001804418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510890 RMS 0.000962860 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 Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317104 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56967 0.00000 0.00000 0.00001 0.00001 2.56968 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66533 0.00000 0.00000 0.00001 0.00001 2.66533 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56762 -0.00000 0.00000 -0.00000 -0.00000 2.56762 R8 2.54937 0.00000 0.00000 0.00000 0.00000 2.54937 R9 2.73339 -0.00000 0.00000 -0.00001 -0.00001 2.73338 R10 2.50697 0.00000 0.00000 0.00000 0.00000 2.50697 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50101 -0.00000 0.00000 -0.00000 -0.00000 2.50100 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93034 0.00000 0.00000 0.00001 0.00001 2.93035 R19 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95412 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83498 -0.00000 0.00000 -0.00000 -0.00000 2.83498 R25 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63704 -0.00000 0.00000 -0.00001 -0.00001 2.63703 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85535 0.00000 0.00000 0.00000 0.00000 1.85536 A3 1.91516 0.00000 0.00000 0.00001 0.00001 1.91517 A4 2.12294 0.00001 0.00000 0.00003 0.00003 2.12297 A5 2.24010 -0.00002 0.00000 -0.00005 -0.00005 2.24004 A6 1.77552 -0.00000 0.00000 -0.00001 -0.00001 1.77552 A7 1.77900 0.00000 0.00000 0.00000 0.00000 1.77900 A8 1.95382 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02253 0.00000 0.00000 0.00000 0.00000 2.02253 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A13 2.13615 -0.00001 0.00000 -0.00002 -0.00002 2.13613 A14 2.21437 0.00001 0.00000 0.00003 0.00003 2.21440 A15 1.96476 0.00001 0.00000 0.00002 0.00002 1.96478 A16 1.87988 -0.00001 0.00000 -0.00004 -0.00004 1.87984 A17 1.88340 0.00001 0.00000 0.00005 0.00005 1.88344 A18 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A19 1.90860 -0.00001 0.00000 -0.00002 -0.00002 1.90858 A20 1.89193 -0.00000 0.00000 -0.00001 -0.00001 1.89192 A21 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A22 1.92683 0.00000 0.00000 0.00001 0.00001 1.92685 A23 1.86491 -0.00000 0.00000 -0.00001 -0.00001 1.86490 A24 1.90494 -0.00001 0.00000 -0.00002 -0.00002 1.90492 A25 1.92218 0.00001 0.00000 0.00004 0.00004 1.92222 A26 1.92973 -0.00001 0.00000 -0.00003 -0.00003 1.92970 A27 1.93928 0.00000 0.00000 0.00001 0.00001 1.93929 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88086 -0.00001 0.00000 -0.00002 -0.00002 1.88084 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90416 0.00000 0.00000 0.00001 0.00001 1.90416 A32 1.88857 -0.00000 0.00000 -0.00000 -0.00000 1.88856 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89364 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A39 1.98743 0.00000 0.00000 0.00002 0.00002 1.98744 A40 2.14096 -0.00001 0.00000 -0.00002 -0.00002 2.14094 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10148 0.00000 0.00000 0.00001 0.00001 2.10149 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08859 -0.00000 0.00000 -0.00001 -0.00001 2.08858 A47 2.20323 -0.00001 0.00000 -0.00004 -0.00004 2.20319 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07476 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09174 -0.00001 0.00000 -0.00004 -0.00004 2.09171 A66 2.10480 0.00000 0.00000 0.00001 0.00001 2.10481 A67 2.13644 -0.00000 0.00000 -0.00001 -0.00001 2.13643 A68 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 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-0.00002 -0.01077 D11 -3.13460 -0.00001 0.00000 -0.00003 -0.00003 -3.13463 D12 -3.04507 0.00004 0.00000 0.00013 0.00013 -3.04494 D13 0.11427 0.00004 0.00000 0.00012 0.00012 0.11439 D14 -1.40352 0.00010 0.00000 0.00031 0.00031 -1.40321 D15 2.74340 0.00010 0.00000 0.00032 0.00032 2.74373 D16 0.70425 0.00010 0.00000 0.00033 0.00033 0.70458 D17 1.61942 0.00004 0.00000 0.00014 0.00014 1.61957 D18 -0.51684 0.00005 0.00000 0.00016 0.00016 -0.51668 D19 -2.55599 0.00005 0.00000 0.00017 0.00017 -2.55582 D20 -0.00436 -0.00000 0.00000 -0.00001 -0.00001 -0.00437 D21 3.12766 -0.00000 0.00000 -0.00001 -0.00001 3.12764 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13355 D24 0.00738 0.00000 0.00000 0.00001 0.00001 0.00740 D25 3.13025 0.00001 0.00000 0.00002 0.00002 3.13027 D26 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D27 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D28 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D29 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14124 D30 1.15268 0.00014 0.00000 0.00044 0.00044 1.15311 D31 -3.01702 0.00014 0.00000 0.00044 0.00044 -3.01658 D32 -0.89549 0.00013 0.00000 0.00042 0.00042 -0.89508 D33 -3.02460 0.00012 0.00000 0.00039 0.00039 -3.02421 D34 -0.91111 0.00012 0.00000 0.00040 0.00040 -0.91072 D35 1.21041 0.00012 0.00000 0.00038 0.00038 1.21079 D36 -0.94058 0.00012 0.00000 0.00038 0.00038 -0.94021 D37 1.17291 0.00012 0.00000 0.00038 0.00038 1.17329 D38 -2.98875 0.00011 0.00000 0.00036 0.00036 -2.98840 D39 -1.00554 0.00001 0.00000 0.00004 0.00004 -1.00551 D40 1.13358 0.00001 0.00000 0.00004 0.00004 1.13362 D41 -3.09077 0.00001 0.00000 0.00003 0.00003 -3.09073 D42 -3.11185 0.00001 0.00000 0.00004 0.00004 -3.11181 D43 -0.97273 0.00001 0.00000 0.00005 0.00005 -0.97268 D44 1.08611 0.00001 0.00000 0.00004 0.00004 1.08615 D45 1.05439 0.00001 0.00000 0.00002 0.00002 1.05441 D46 -3.08967 0.00001 0.00000 0.00003 0.00003 -3.08964 D47 -1.03084 0.00001 0.00000 0.00002 0.00002 -1.03082 D48 -0.00068 0.00005 0.00000 0.00017 0.00017 -0.00051 D49 -3.11036 0.00005 0.00000 0.00015 0.00015 -3.11021 D50 2.07836 0.00006 0.00000 0.00019 0.00019 2.07855 D51 -1.03132 0.00005 0.00000 0.00017 0.00017 -1.03115 D52 -2.09812 0.00005 0.00000 0.00017 0.00017 -2.09795 D53 1.07538 0.00005 0.00000 0.00016 0.00016 1.07554 D54 1.01955 0.00001 0.00000 0.00002 0.00002 1.01957 D55 3.11594 0.00001 0.00000 0.00002 0.00002 3.11596 D56 -1.07344 0.00001 0.00000 0.00002 0.00002 -1.07342 D57 -1.12118 0.00000 0.00000 0.00000 0.00000 -1.12118 D58 0.97520 0.00000 0.00000 0.00000 0.00000 0.97521 D59 3.06901 0.00000 0.00000 0.00000 0.00000 3.06902 D60 3.09081 0.00000 0.00000 0.00001 0.00001 3.09082 D61 -1.09599 0.00000 0.00000 0.00001 0.00001 -1.09598 D62 0.99782 0.00000 0.00000 0.00001 0.00001 0.99783 D63 2.27356 0.00002 0.00000 0.00006 0.00006 2.27362 D64 -0.87227 0.00001 0.00000 0.00004 0.00004 -0.87223 D65 -1.86124 0.00002 0.00000 0.00007 0.00007 -1.86117 D66 1.27611 0.00002 0.00000 0.00005 0.00005 1.27617 D67 0.21947 0.00002 0.00000 0.00007 0.00007 0.21954 D68 -2.92636 0.00002 0.00000 0.00006 0.00006 -2.92631 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D71 3.11564 0.00000 0.00000 0.00000 0.00000 3.11565 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 0.00000 0.00000 0.00000 0.00000 3.00839 D74 -0.13393 0.00000 0.00000 0.00000 0.00000 -0.13392 D75 -0.14239 0.00000 0.00000 0.00001 0.00001 -0.14238 D76 2.99848 0.00000 0.00000 0.00001 0.00001 2.99849 D77 3.13667 0.00000 0.00000 0.00000 0.00000 3.13668 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D82 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00280 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D86 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D87 -3.12810 0.00000 0.00000 0.00000 0.00000 -3.12810 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D95 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D96 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D99 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11720 -0.00001 0.00000 -0.00003 -0.00003 -3.11723 D102 0.02193 -0.00001 0.00000 -0.00003 -0.00003 0.02191 D103 -0.00583 -0.00001 0.00000 -0.00002 -0.00002 -0.00585 D104 3.13330 -0.00000 0.00000 -0.00001 -0.00001 3.13329 D105 0.00094 0.00002 0.00000 0.00007 0.00007 0.00101 D106 3.11701 0.00001 0.00000 0.00003 0.00003 3.11704 D107 -3.10983 0.00002 0.00000 0.00005 0.00005 -3.10978 D108 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D109 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14129 D110 0.00142 0.00000 0.00000 0.00001 0.00001 0.00142 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13748 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00299 0.00000 0.00000 0.00001 0.00001 0.00300 D116 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D117 -0.00270 -0.00000 0.00000 -0.00001 -0.00001 -0.00271 D118 3.13352 -0.00001 0.00000 -0.00002 -0.00002 3.13350 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 -0.00442 -0.00000 0.00000 -0.00001 -0.00001 -0.00443 D121 3.11444 -0.00001 0.00000 -0.00004 -0.00004 3.11440 D122 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D123 -0.02189 -0.00001 0.00000 -0.00003 -0.00003 -0.02192 D124 -3.13830 0.00000 0.00000 0.00001 0.00001 -3.13829 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031946 0.000006 NO RMS Displacement 0.003171 0.000004 NO Predicted change in Energy=-8.270084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897808 8.113192 6.742185 2 9 0 -1.867462 10.895239 2.949649 3 9 0 2.408529 9.393665 -0.037622 4 8 0 1.163541 8.352502 4.471115 5 7 0 1.094128 11.271651 4.969312 6 7 0 2.341190 11.029213 5.451176 7 7 0 2.328415 12.895051 4.146918 8 7 0 -0.468963 7.312369 6.524211 9 7 0 3.570459 3.995187 12.058067 10 6 0 3.032355 12.033596 4.928245 11 6 0 1.112052 12.375614 4.194113 12 6 0 0.001317 10.351338 5.195102 13 6 0 0.025885 9.147032 4.218564 14 6 0 -1.278621 8.306701 4.408017 15 6 0 -1.281849 7.081699 3.494368 16 6 0 -1.424675 7.885157 5.840352 17 6 0 -2.154216 7.389577 8.104139 18 6 0 -0.859220 7.026978 7.815708 19 6 0 2.825225 4.505585 11.346465 20 6 0 0.083142 6.382834 8.731573 21 6 0 -0.220732 6.220668 10.093134 22 6 0 0.671377 5.605870 10.953178 23 6 0 1.902814 5.137064 10.465941 24 6 0 2.219596 5.296278 9.107906 25 6 0 1.317441 5.911946 8.256747 26 6 0 0.140977 9.638205 2.785000 27 6 0 1.235340 9.278714 1.996455 28 6 0 1.340407 9.758540 0.699854 29 6 0 0.391941 10.597871 0.135460 30 6 0 -0.700813 10.968152 0.912077 31 6 0 -0.803518 10.487653 2.207360 32 1 0 4.088624 12.149682 5.129447 33 1 0 0.223356 12.758534 3.710256 34 1 0 1.001399 7.904984 5.321445 35 1 0 -2.128257 8.946804 4.151679 36 1 0 -2.706330 7.258974 9.023656 37 1 0 -1.162044 6.588120 10.489281 38 1 0 0.426892 5.488047 12.003326 39 1 0 3.169837 4.934332 8.729969 40 1 0 1.560246 6.029413 7.206300 41 1 0 1.999103 8.627812 2.402514 42 1 0 0.509426 10.952799 -0.881733 43 1 0 -1.470382 11.627747 0.527865 44 1 0 -0.930641 10.911579 5.095522 45 1 0 0.076158 9.986309 6.222045 46 1 0 -0.411521 6.453558 3.698653 47 1 0 -2.183673 6.485731 3.650687 48 1 0 -1.249807 7.383439 2.444282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815053 0.000000 3 F 8.704172 5.427948 0.000000 4 O 4.659355 4.238792 4.791943 0.000000 5 N 5.390223 3.604406 5.506711 2.962170 0.000000 6 N 6.133268 4.897790 5.727692 3.084179 1.358724 7 N 7.544203 4.799801 5.456785 4.700722 2.198914 8 N 2.566733 5.250738 7.461193 2.821728 4.531763 9 N 9.330329 12.654841 13.296591 9.074210 10.456079 10 C 7.336674 5.405452 5.658466 4.153540 2.083020 11 C 6.382781 3.552142 5.336709 4.032966 1.349069 12 C 3.975888 2.971570 5.838939 2.422864 1.446442 13 C 3.998184 2.872480 4.883947 1.410433 2.493747 14 C 2.847376 3.028878 5.877098 2.443407 3.838740 15 C 3.771421 3.896505 5.607052 2.923851 5.037501 16 C 1.742247 4.196763 7.177717 2.965145 4.309457 17 C 1.712152 6.240245 9.545851 5.013342 5.953938 18 C 2.547185 6.297502 8.829166 4.127333 5.471269 19 C 8.183357 11.547967 12.396145 8.051733 9.457507 20 C 3.979682 7.589289 9.558834 4.816467 6.251179 21 C 4.687989 8.694407 10.936779 6.169929 7.314017 22 C 6.062854 9.923689 11.754266 7.057149 8.251451 23 C 6.765329 10.191478 11.344568 6.842770 8.276477 24 C 6.302338 9.272354 10.023221 5.652928 7.355251 25 C 4.990763 7.946202 9.061424 4.506774 6.291545 26 C 5.217201 2.375095 3.628883 2.354071 2.889267 27 C 6.400258 3.626171 2.350969 2.643287 3.581845 28 C 7.561706 4.079717 1.348291 4.028726 4.536346 29 C 7.787483 3.621186 2.355143 4.943173 4.930839 30 C 6.853301 2.349060 3.612333 4.794183 4.446918 31 C 5.530710 1.359815 4.068661 3.681410 3.441525 32 H 8.228269 6.465300 6.092368 4.838190 3.124673 33 H 6.365019 2.902053 5.490347 4.569023 2.134077 34 H 4.155198 4.774663 5.737228 0.974486 3.386302 35 H 2.828045 2.304190 6.191313 3.360234 4.056748 36 H 2.443657 7.128793 10.621932 6.074318 6.854397 37 H 4.402210 8.711771 11.464544 6.688775 7.582601 38 H 6.754600 10.792167 12.812696 8.092093 9.130862 39 H 7.132514 9.711792 9.865895 5.817813 7.655894 40 H 4.942852 7.317413 8.031948 3.610451 5.718605 41 H 6.563331 4.515629 2.590062 2.247903 3.794379 42 H 8.820246 4.509146 2.598079 5.986852 5.888826 43 H 7.280619 2.561109 4.511857 5.763159 5.141009 44 H 3.796342 2.341511 6.308985 3.365169 2.060406 45 H 3.552969 3.913105 6.706311 2.630111 2.063421 46 H 4.266040 4.733847 5.527808 2.585248 5.205341 47 H 3.565948 4.476070 6.568715 3.919410 5.948763 48 H 4.660517 3.601338 4.856365 3.297178 5.194998 6 7 8 9 10 6 N 0.000000 7 N 2.276534 0.000000 8 N 4.781557 6.681555 0.000000 9 N 9.728290 11.972324 7.612108 0.000000 10 C 1.326632 1.359451 6.090675 10.758250 0.000000 11 C 2.214449 1.323474 5.793566 11.752323 2.084104 12 C 2.449509 3.603409 3.350078 10.011978 3.476838 13 C 3.228401 4.399366 2.987787 10.028126 4.227856 14 C 4.647934 5.842247 2.474372 10.031251 5.722317 15 C 5.704241 6.874219 3.145463 10.315444 6.722324 16 C 4.921208 6.484786 1.307339 8.873738 6.156834 17 C 6.363477 8.127966 2.311323 7.741275 7.652041 18 C 5.643715 7.619404 1.379026 6.841888 6.967641 19 C 8.806046 11.066320 6.479495 1.149894 9.894817 20 C 6.119528 8.274617 2.457906 5.378457 7.422552 21 C 7.157745 9.295323 3.740407 4.815274 8.429044 22 C 7.903982 10.109555 4.881420 3.495677 9.120838 23 C 7.749675 10.014867 5.088666 2.572895 8.916507 24 C 6.800956 9.075494 4.238922 3.495872 7.970044 25 C 5.925007 8.165570 2.855540 4.816647 7.175964 26 C 3.726169 4.152922 4.445586 11.383970 4.323363 27 C 4.027685 4.347091 5.222234 11.601917 4.406136 28 C 5.019088 4.764044 6.571202 12.930521 5.090959 29 C 5.678245 5.011863 7.235455 13.994534 5.657198 30 C 5.464515 4.832531 6.701831 13.823860 5.585814 31 C 4.550255 4.400734 5.369316 12.582536 4.950463 32 H 2.100592 2.149249 6.790917 10.713080 1.081509 33 H 3.241385 2.154202 6.169145 12.557281 3.146348 34 H 3.401863 5.295399 1.989925 8.201748 4.617881 35 H 5.099125 5.954041 3.324686 10.931827 6.063271 36 H 7.242566 8.994253 3.354979 7.697924 8.514805 37 H 7.574857 9.601367 4.089827 5.619695 8.841454 38 H 8.792027 10.963697 5.843922 3.480465 9.984460 39 H 6.970273 9.224174 4.874556 3.481196 8.054288 40 H 5.356149 7.555587 2.495779 5.631933 6.588388 41 H 3.895907 4.621766 4.980976 10.824051 4.364206 42 H 6.592946 5.689323 8.310113 15.007222 6.425663 43 H 6.255024 5.397636 7.455299 14.717732 6.308939 44 H 3.293206 3.931344 3.899822 10.796917 4.122165 45 H 2.610030 4.223694 2.745617 9.064372 3.821571 46 H 5.620087 7.014345 2.953749 9.580165 6.671507 47 H 6.660283 7.853952 3.446839 10.487940 7.721264 48 H 5.935347 6.788263 4.154586 11.275641 6.791977 11 12 13 14 15 11 C 0.000000 12 C 2.516626 0.000000 13 C 3.406479 1.550672 0.000000 14 C 4.724101 2.537378 1.563262 0.000000 15 C 5.852003 3.902505 2.549554 1.528199 0.000000 16 C 5.413805 2.920932 2.515283 1.500204 2.483864 17 C 7.128630 4.677696 4.789487 3.907569 4.701680 18 C 6.753500 4.319660 4.268194 3.664143 4.342302 19 C 10.771651 8.943520 8.954681 8.912469 9.228209 20 C 7.586871 5.316234 5.292572 4.924307 5.457098 21 C 8.628912 6.411119 6.567724 6.147456 6.738772 22 C 9.576459 7.491587 7.636197 7.344120 7.850286 23 C 9.610293 7.654155 7.657181 7.540993 7.907370 24 C 8.688441 6.766419 6.598965 6.587042 6.852711 25 C 7.637158 5.551041 5.332994 5.223707 5.550215 26 C 3.228312 2.517272 1.519737 2.534235 3.010541 27 C 3.799433 3.592308 2.533355 3.616689 3.661537 28 C 4.371622 4.727772 3.805684 4.766301 4.674507 29 C 4.489053 5.080684 4.348640 5.127863 5.142694 30 C 4.004896 4.383805 3.844141 4.431566 4.702164 31 C 3.343800 3.097248 2.555409 3.134512 3.672290 32 H 3.128238 4.465919 5.133367 6.640503 7.563062 33 H 1.081908 2.837017 3.652440 4.749908 5.876964 34 H 4.611903 2.645897 1.926306 2.488819 3.037964 35 H 4.717853 2.756181 2.164462 1.094222 2.151065 36 H 8.005281 5.617106 5.841119 4.943703 5.712582 37 H 8.848488 6.598753 6.876125 6.320513 7.013328 38 H 10.435125 8.377627 8.611127 8.279028 8.823938 39 H 8.954392 7.202691 6.927052 7.059811 7.200014 40 H 7.039064 5.015397 4.582617 4.590817 4.791998 41 H 4.247671 3.841906 2.731522 3.855986 3.787777 42 H 5.305825 6.127631 5.432093 6.179030 6.111002 43 H 4.546389 5.057492 4.691911 5.110939 5.431596 44 H 2.669931 1.091940 2.190349 2.716458 4.165936 45 H 3.300661 1.092455 2.172751 2.819079 4.209651 46 H 6.134942 4.195532 2.777847 2.165456 1.092595 47 H 6.771103 4.701310 3.505304 2.169930 1.092200 48 H 5.793281 4.235652 2.808154 2.170138 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429519 0.000000 18 C 2.226711 1.375386 0.000000 19 C 7.733075 6.604917 5.691995 0.000000 20 C 3.590216 2.532386 1.463481 4.228563 0.000000 21 C 4.722940 3.010118 2.498894 3.713517 1.404452 22 C 5.977422 4.391196 3.769083 2.450381 2.425947 23 C 6.326159 5.206863 4.268998 1.423001 2.805562 24 C 5.537140 4.951735 3.760878 2.450129 2.426245 25 C 4.153521 3.776121 2.485089 3.714515 1.403812 26 C 3.854817 6.214296 5.755599 10.336714 6.779566 27 C 4.877830 7.236140 6.581884 10.617589 7.421286 28 C 6.130250 8.523369 7.933169 11.964470 8.802534 29 C 6.573028 8.959682 8.561711 12.989360 9.578886 30 C 5.858047 8.163598 7.950978 12.770050 9.098584 31 C 4.511923 6.796650 6.590367 11.509829 7.758934 32 H 7.006285 8.395263 7.611784 9.933767 7.891498 33 H 5.568044 7.333809 7.132842 11.540909 8.116824 34 H 2.481027 4.238743 3.233287 7.154239 3.845661 35 H 2.115121 4.248243 4.326811 9.799304 5.695582 36 H 3.488290 1.080462 2.219183 6.601113 2.938382 37 H 4.833614 2.704744 2.726223 4.579305 2.163832 38 H 6.867074 5.047930 4.643118 2.673705 3.409279 39 H 6.177929 5.896222 4.631236 2.673693 3.409669 40 H 3.770857 4.056278 2.687067 4.589465 2.152487 41 H 4.908413 7.161830 6.327349 9.882788 6.983396 42 H 7.637905 10.026836 9.640059 14.016360 10.652791 43 H 6.498583 8.708022 8.640211 13.646229 9.860192 44 H 3.155641 4.790972 4.742851 9.706575 5.895605 45 H 2.610178 3.906388 3.488887 7.990957 4.391220 46 H 2.768182 4.829226 4.180836 8.529957 5.057665 47 H 2.707232 4.544342 4.403921 9.393351 5.564570 48 H 3.437381 5.731664 5.397392 10.204744 6.504459 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428550 1.403552 0.000000 25 C 2.415285 2.789591 2.413222 1.384703 0.000000 26 C 8.075841 9.124701 9.075306 7.946831 6.723771 27 C 8.776559 9.696943 9.451507 8.209829 7.108666 28 C 10.158120 11.082550 10.819002 9.559294 8.479590 29 C 10.894519 11.917264 11.782275 10.580738 9.421771 30 C 10.347023 11.465630 11.491596 10.386075 9.142360 31 C 8.985111 10.124052 10.205743 9.149160 7.875954 32 H 8.852228 9.402919 9.079249 8.141901 7.507917 33 H 9.147788 10.189270 10.322144 9.423633 8.291163 34 H 5.205722 6.091901 5.910988 4.756747 3.562034 35 H 6.809651 8.078377 8.404377 7.536203 6.159122 36 H 2.898285 4.226666 5.275120 5.303208 4.312002 37 H 1.085367 2.131067 3.391086 3.874602 3.404301 38 H 2.145924 1.084651 2.159882 3.410868 3.874225 39 H 3.874125 3.411147 2.158714 1.084804 2.147333 40 H 3.397392 3.874089 3.396895 2.142040 1.084524 41 H 8.358687 9.165634 8.787118 7.490662 6.489426 42 H 11.973884 12.987724 12.827081 11.606628 10.467804 43 H 11.058594 12.228544 12.339886 11.283641 10.008895 44 H 6.890918 8.064065 8.379433 7.586490 6.327998 45 H 5.408653 6.475040 6.697948 5.909222 4.720300 46 H 6.401564 7.383724 7.272241 6.125528 4.904985 47 H 6.740068 7.889983 8.060147 7.112300 5.814019 48 H 7.804868 8.902359 8.906864 7.797236 6.522332 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386523 0.000000 29 C 2.829135 2.432037 1.386581 0.000000 30 C 2.446469 2.789044 2.382180 1.390810 0.000000 31 C 1.395457 2.379696 2.720404 2.394585 1.385347 32 H 5.233342 5.118528 5.735115 6.404177 6.490063 33 H 3.255663 4.008787 4.394348 4.180437 3.448095 34 H 3.190287 3.605193 4.990961 5.875161 5.632321 35 H 2.737748 4.008608 4.960407 5.020700 4.076575 36 H 7.258699 8.306483 9.586949 9.987369 9.142090 37 H 8.387897 9.225770 10.589934 11.211360 10.541359 38 H 10.113511 10.731273 12.117760 12.921215 12.422523 39 H 8.163520 8.243552 9.544765 10.661049 10.606995 40 H 5.880952 6.148659 7.502570 8.498972 8.313890 41 H 2.149377 1.082539 2.147435 3.406411 3.871451 42 H 3.912652 3.407856 2.149000 1.083724 2.163948 43 H 3.413124 3.872421 3.379949 2.163994 1.083938 44 H 2.847518 4.118488 5.080262 5.142942 4.190135 45 H 3.455236 4.438468 5.669638 6.125377 5.455589 46 H 3.358867 3.686615 4.794262 5.524240 5.313215 47 H 4.011421 4.714539 5.642502 5.991686 5.458109 48 H 2.671018 3.157305 3.923435 4.284691 3.936905 31 32 33 34 35 31 C 0.000000 32 H 5.935822 0.000000 33 H 2.910338 4.162342 0.000000 34 H 4.430059 5.252169 5.172835 0.000000 35 H 2.812387 7.061449 4.500469 3.499784 0.000000 36 H 7.778621 9.233379 8.189044 5.279294 5.188362 37 H 9.161065 9.339610 9.270843 5.755098 6.830971 38 H 11.066658 10.248702 11.030704 7.128758 8.952104 39 H 9.443058 8.115985 9.751790 5.014473 8.070345 40 H 7.103005 6.940008 7.700043 2.717123 5.607757 41 H 3.369239 4.919942 4.682556 3.168288 4.494044 42 H 3.388610 7.097708 4.942558 6.928970 6.026328 43 H 2.136639 7.235297 3.778233 6.553402 4.555467 44 H 2.921875 5.169823 2.581068 3.580983 2.487059 45 H 4.140395 4.687625 3.743792 2.449298 3.197879 46 H 4.318743 7.398940 6.336871 2.595465 3.060832 47 H 4.472516 8.579556 6.719032 3.866574 2.512160 48 H 3.145068 7.643692 5.715291 3.690258 2.476083 36 37 38 39 40 36 H 0.000000 37 H 2.232246 0.000000 38 H 4.672440 2.455038 0.000000 39 H 6.326101 4.959374 4.306416 0.000000 40 H 4.797736 4.301277 4.958733 2.472156 0.000000 41 H 8.237374 8.919024 10.222797 7.419508 5.479109 42 H 11.049985 12.294072 13.996253 11.648371 9.526817 43 H 9.632871 11.167933 13.152254 11.558891 9.226459 44 H 5.650206 6.916537 8.886809 8.108675 5.873283 45 H 4.798919 5.593759 7.333525 6.432962 4.339159 46 H 5.854101 6.833303 8.402545 6.359899 4.046153 47 H 5.453428 6.915243 8.807781 7.540956 5.183391 48 H 6.739815 8.084692 9.888335 8.064815 5.692680 41 42 43 44 45 41 H 0.000000 42 H 4.290802 0.000000 43 H 4.954921 2.522333 0.000000 44 H 4.588168 6.148420 4.654858 0.000000 45 H 4.486875 7.182304 6.124524 1.771673 0.000000 46 H 3.495492 6.486236 6.160139 4.700498 4.368715 47 H 4.862309 6.910160 6.058145 4.821387 4.896199 48 H 3.479314 5.186291 4.662131 4.424784 4.775417 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772244 1.770140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404191 0.0702157 0.0646746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6934209574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000594 0.000212 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000018 Ang= 0.00 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3581 3334. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2435 1400. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905252 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006995 0.000004652 -0.000062908 2 9 0.000011636 0.000022836 0.000010757 3 9 -0.000000622 -0.000000636 -0.000002713 4 8 -0.000056064 -0.000057521 0.000085212 5 7 -0.000125485 0.000166179 0.000064206 6 7 0.000031330 -0.000064729 -0.000120267 7 7 0.000006576 -0.000007949 -0.000009309 8 7 -0.000000415 0.000026000 0.000024955 9 7 0.030549884 -0.020921664 0.029147366 10 6 0.000003594 -0.000008274 -0.000018837 11 6 -0.000015596 0.000029477 0.000029677 12 6 0.000000001 -0.000050794 -0.000048877 13 6 0.000017780 -0.000019754 -0.000001136 14 6 -0.000042180 0.000017898 -0.000100080 15 6 -0.000010535 0.000003310 0.000003286 16 6 -0.000052990 0.000044945 -0.000010662 17 6 0.000051415 -0.000024246 0.000001089 18 6 -0.000075996 0.000024946 -0.000009592 19 6 -0.029714170 0.020354511 -0.028358196 20 6 0.000133466 -0.000082500 0.000115462 21 6 -0.000088020 0.000096878 -0.000228585 22 6 0.000598497 -0.000235442 -0.000198593 23 6 -0.001011838 0.000698170 -0.000984861 24 6 -0.000122921 -0.000091670 0.000661398 25 6 -0.000219597 0.000117339 -0.000071012 26 6 0.000137159 0.000018425 0.000020949 27 6 -0.000034243 -0.000051124 -0.000021708 28 6 -0.000006422 -0.000001276 -0.000000483 29 6 -0.000002108 -0.000002191 -0.000001415 30 6 -0.000006384 -0.000002446 -0.000000101 31 6 0.000019898 0.000024858 0.000006614 32 1 -0.000000237 0.000001691 -0.000000130 33 1 -0.000007173 0.000001418 0.000012193 34 1 -0.000007456 0.000000411 0.000014110 35 1 0.000009201 0.000013464 -0.000007103 36 1 0.000007565 0.000000041 -0.000000653 37 1 -0.000018747 0.000014915 -0.000017558 38 1 0.000001711 -0.000004771 0.000023916 39 1 0.000023575 -0.000009090 -0.000005468 40 1 -0.000018012 0.000011432 -0.000015027 41 1 0.000001123 0.000003901 0.000001425 42 1 -0.000003969 -0.000001439 -0.000000874 43 1 -0.000001464 0.000001699 0.000001206 44 1 -0.000077313 -0.000120456 0.000058919 45 1 0.000125467 0.000061641 0.000012453 46 1 -0.000003409 -0.000003367 0.000004320 47 1 -0.000004005 0.000002833 -0.000000439 48 1 0.000004489 -0.000002529 -0.000002922 ------------------------------------------------------------------- Cartesian Forces: Max 0.030549884 RMS 0.005480882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121864 RMS 0.002924068 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 -- RFO/linear search Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315055 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56968 0.00000 0.00000 0.00000 0.00000 2.56968 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66533 -0.00000 0.00000 -0.00000 -0.00000 2.66533 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56762 -0.00000 0.00000 -0.00000 -0.00000 2.56762 R8 2.54937 -0.00000 0.00000 -0.00000 -0.00000 2.54937 R9 2.73338 0.00000 0.00000 0.00000 0.00000 2.73338 R10 2.50697 0.00000 0.00000 0.00000 0.00000 2.50697 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50100 0.00000 0.00000 0.00000 0.00000 2.50100 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60599 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93035 -0.00000 0.00000 -0.00000 -0.00000 2.93035 R19 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83498 0.00000 0.00000 0.00000 0.00000 2.83498 R25 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04947 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85536 -0.00001 0.00000 -0.00002 -0.00002 1.85534 A3 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A4 2.12297 0.00001 0.00000 0.00001 0.00001 2.12298 A5 2.24004 -0.00002 0.00000 -0.00002 -0.00002 2.24003 A6 1.77552 0.00000 0.00000 0.00000 0.00000 1.77552 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02253 0.00000 0.00000 0.00000 0.00000 2.02253 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11387 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13613 -0.00001 0.00000 -0.00001 -0.00001 2.13612 A14 2.21440 0.00001 0.00000 0.00001 0.00001 2.21440 A15 1.96478 0.00001 0.00000 0.00001 0.00001 1.96479 A16 1.87984 -0.00002 0.00000 -0.00002 -0.00002 1.87982 A17 1.88344 0.00002 0.00000 0.00002 0.00002 1.88346 A18 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A19 1.90858 -0.00001 0.00000 -0.00001 -0.00001 1.90857 A20 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A21 1.91507 0.00000 0.00000 0.00000 0.00000 1.91507 A22 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92684 A23 1.86490 -0.00000 0.00000 -0.00000 -0.00000 1.86490 A24 1.90492 -0.00001 0.00000 -0.00001 -0.00001 1.90490 A25 1.92222 0.00001 0.00000 0.00001 0.00001 1.92224 A26 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A27 1.93929 0.00001 0.00000 0.00001 0.00001 1.93929 A28 1.92623 -0.00002 0.00000 -0.00002 -0.00002 1.92621 A29 1.88084 0.00000 0.00000 0.00000 0.00000 1.88084 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A32 1.88856 0.00001 0.00000 0.00001 0.00001 1.88857 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88844 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14094 0.00002 0.00000 0.00002 0.00002 2.14096 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09171 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10480 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A79 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A80 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A81 2.07838 -0.00000 0.00000 -0.00000 -0.00000 2.07838 A82 2.05379 -0.00000 0.00000 -0.00000 -0.00000 2.05379 A83 2.15075 0.00000 0.00000 0.00000 0.00000 2.15075 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D2 3.13765 -0.00000 0.00000 -0.00001 -0.00001 3.13765 D3 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D4 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D5 1.24374 -0.00001 0.00000 -0.00001 -0.00001 1.24372 D6 -0.85649 0.00000 0.00000 0.00000 0.00000 -0.85649 D7 -2.95575 0.00000 0.00000 0.00000 0.00000 -2.95575 D8 0.00877 0.00001 0.00000 0.00001 0.00001 0.00878 D9 3.05144 -0.00004 0.00000 -0.00004 -0.00004 3.05140 D10 -0.01077 -0.00001 0.00000 -0.00001 -0.00001 -0.01078 D11 -3.13463 -0.00001 0.00000 -0.00001 -0.00001 -3.13464 D12 -3.04494 0.00004 0.00000 0.00004 0.00004 -3.04490 D13 0.11439 0.00004 0.00000 0.00004 0.00004 0.11442 D14 -1.40321 0.00010 0.00000 0.00010 0.00010 -1.40311 D15 2.74373 0.00010 0.00000 0.00011 0.00011 2.74383 D16 0.70458 0.00010 0.00000 0.00011 0.00011 0.70469 D17 1.61957 0.00005 0.00000 0.00005 0.00005 1.61961 D18 -0.51668 0.00005 0.00000 0.00005 0.00005 -0.51663 D19 -2.55582 0.00005 0.00000 0.00005 0.00005 -2.55577 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12764 -0.00000 0.00000 -0.00000 -0.00000 3.12764 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D24 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D25 3.13027 0.00001 0.00000 0.00001 0.00001 3.13027 D26 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D27 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D28 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 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0.00002 0.00002 0.21957 D68 -2.92631 0.00002 0.00000 0.00002 0.00002 -2.92629 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D71 3.11565 0.00000 0.00000 0.00000 0.00000 3.11565 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00839 D74 -0.13392 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14238 -0.00000 0.00000 -0.00000 -0.00000 -0.14238 D76 2.99849 -0.00000 0.00000 -0.00000 -0.00000 2.99849 D77 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11723 -0.00001 0.00000 -0.00001 -0.00001 -3.11724 D102 0.02191 -0.00001 0.00000 -0.00001 -0.00001 0.02190 D103 -0.00585 -0.00001 0.00000 -0.00001 -0.00001 -0.00585 D104 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D105 0.00101 0.00002 0.00000 0.00002 0.00002 0.00103 D106 3.11704 0.00001 0.00000 0.00001 0.00001 3.11705 D107 -3.10978 0.00002 0.00000 0.00002 0.00002 -3.10976 D108 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D111 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13747 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D116 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D117 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D118 3.13350 -0.00001 0.00000 -0.00001 -0.00001 3.13349 D119 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 3.11440 -0.00001 0.00000 -0.00001 -0.00001 3.11439 D122 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D123 -0.02192 -0.00001 0.00000 -0.00001 -0.00001 -0.02194 D124 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031463 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.187922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898373 8.113706 6.741546 2 9 0 -1.867352 10.895799 2.949104 3 9 0 2.408673 9.393560 -0.037786 4 8 0 1.163172 8.352650 4.470857 5 7 0 1.093849 11.271914 4.968965 6 7 0 2.340944 11.029441 5.450723 7 7 0 2.328089 12.895345 4.146557 8 7 0 -0.469577 7.312718 6.523800 9 7 0 3.587098 3.983137 12.074717 10 6 0 3.032079 12.033847 4.927790 11 6 0 1.111725 12.375912 4.193816 12 6 0 0.001046 10.351585 5.194739 13 6 0 0.025618 9.147289 4.218190 14 6 0 -1.278981 8.307080 4.407509 15 6 0 -1.282232 7.082072 3.493869 16 6 0 -1.425205 7.885572 5.839838 17 6 0 -2.154906 7.390032 8.103584 18 6 0 -0.859921 7.027344 7.815282 19 6 0 2.824752 4.505343 11.346750 20 6 0 0.082394 6.383114 8.731250 21 6 0 -0.221465 6.220937 10.092710 22 6 0 0.670727 5.606008 10.952794 23 6 0 1.901944 5.137202 10.465753 24 6 0 2.218701 5.296394 9.107990 25 6 0 1.316622 5.912158 8.256612 26 6 0 0.140907 9.638450 2.784637 27 6 0 1.235287 9.278797 1.996189 28 6 0 1.340538 9.758597 0.699593 29 6 0 0.392244 10.598061 0.135109 30 6 0 -0.700522 10.968511 0.911629 31 6 0 -0.803411 10.488035 2.206907 32 1 0 4.088363 12.149917 5.128921 33 1 0 0.222993 12.758852 3.710041 34 1 0 1.000884 7.905148 5.321177 35 1 0 -2.128532 8.947260 4.151077 36 1 0 -2.707098 7.259472 9.023056 37 1 0 -1.162772 6.588430 10.488855 38 1 0 0.426207 5.488179 12.002947 39 1 0 3.168961 4.934377 8.730129 40 1 0 1.559542 6.029588 7.206180 41 1 0 1.998919 8.627787 2.402320 42 1 0 0.509871 10.952964 -0.882077 43 1 0 -1.469958 11.628220 0.527346 44 1 0 -0.930908 10.911832 5.095156 45 1 0 0.075869 9.986536 6.221676 46 1 0 -0.411984 6.453849 3.698247 47 1 0 -2.184129 6.486192 3.650103 48 1 0 -1.250055 7.383795 2.443780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815149 0.000000 3 F 8.704144 5.427949 0.000000 4 O 4.659320 4.238798 4.791934 0.000000 5 N 5.390191 3.604166 5.506772 2.962266 0.000000 6 N 6.133366 4.897521 5.727515 3.084233 1.358724 7 N 7.544134 4.799355 5.456897 4.700881 2.198916 8 N 2.566718 5.250780 7.461143 2.821684 4.531782 9 N 9.357651 12.681195 13.318187 9.098722 10.480184 10 C 7.336721 5.405070 5.658330 4.153651 2.083020 11 C 6.382650 3.551753 5.336943 4.033118 1.349069 12 C 3.975845 2.971524 5.838990 2.422867 1.446443 13 C 3.998167 2.872490 4.883947 1.410433 2.493755 14 C 2.847377 3.028958 5.877064 2.443399 3.838723 15 C 3.771417 3.896620 5.606991 2.923845 5.037503 16 C 1.742224 4.196820 7.177682 2.965124 4.309450 17 C 1.712190 6.240332 9.545800 5.013280 5.953927 18 C 2.547229 6.297583 8.829121 4.127289 5.471299 19 C 8.184274 11.548776 12.396590 8.052361 9.458258 20 C 3.979803 7.589403 9.558784 4.816440 6.251255 21 C 4.688145 8.694503 10.936641 6.169817 7.314040 22 C 6.063136 9.923848 11.754100 7.057056 8.251529 23 C 6.765525 10.191616 11.344501 6.842782 8.276617 24 C 6.302519 9.272596 10.023377 5.653127 7.355519 25 C 4.990833 7.946320 9.061444 4.506826 6.291679 26 C 5.217202 2.375096 3.628886 2.354070 2.889220 27 C 6.400234 3.626170 2.350971 2.643280 3.581887 28 C 7.561695 4.079717 1.348292 4.028719 4.536355 29 C 7.787503 3.621187 2.355144 4.943169 4.930770 30 C 6.853349 2.349060 3.612334 4.794182 4.446773 31 C 5.530756 1.359816 4.068662 3.681411 3.441370 32 H 8.228368 6.464902 6.092103 4.838288 3.124674 33 H 6.364773 2.901644 5.490774 4.569179 2.134073 34 H 4.155135 4.774672 5.737223 0.974494 3.386415 35 H 2.828073 2.304291 6.191283 3.360228 4.056685 36 H 2.443684 7.128881 10.621879 6.074253 6.854382 37 H 4.402397 8.711929 11.464474 6.688706 7.582648 38 H 6.754892 10.792351 12.812551 8.092014 9.130950 39 H 7.132680 9.712015 9.866037 5.818004 7.656162 40 H 4.942917 7.317534 8.031960 3.610501 5.718739 41 H 6.563279 4.515629 2.590063 2.247892 3.794500 42 H 8.820269 4.509147 2.598079 5.986847 5.888756 43 H 7.280691 2.561108 4.511858 5.763160 5.140821 44 H 3.796186 2.341521 6.309124 3.365165 2.060395 45 H 3.553009 3.913130 6.706300 2.630053 2.063434 46 H 4.266019 4.733944 5.527744 2.585244 5.205382 47 H 3.565945 4.476201 6.568649 3.919403 5.948754 48 H 4.660527 3.601469 4.856297 3.297178 5.194989 6 7 8 9 10 6 N 0.000000 7 N 2.276535 0.000000 8 N 4.781690 6.681613 0.000000 9 N 9.750928 11.994510 7.639070 0.000000 10 C 1.326634 1.359450 6.090805 10.779635 0.000000 11 C 2.214448 1.323475 5.793555 11.776024 2.084103 12 C 2.449518 3.603405 3.350016 10.037479 3.476842 13 C 3.228370 4.399367 2.987760 10.053736 4.227832 14 C 4.647946 5.842193 2.474385 10.057897 5.722300 15 C 5.704244 6.874195 3.145487 10.341408 6.722312 16 C 4.921301 6.484770 1.307360 8.900893 6.156898 17 C 6.363618 8.127963 2.311283 7.768361 7.652156 18 C 5.643887 7.619474 1.379033 6.869203 6.967808 19 C 8.806876 11.067140 6.480340 1.176353 9.895676 20 C 6.119744 8.274763 2.457980 5.405702 7.422785 21 C 7.157912 9.295412 3.740409 4.841617 8.429227 22 C 7.904178 10.109705 4.881509 3.521029 9.121062 23 C 7.749950 10.015120 5.088809 2.600072 8.916835 24 C 6.801351 9.075893 4.239156 3.521167 7.970504 25 C 5.925271 8.165814 2.855646 4.842944 7.176275 26 C 3.725994 4.152825 4.445567 11.408960 4.323183 27 C 4.027534 4.347150 5.222192 11.625478 4.406024 28 C 5.018873 4.764033 6.571166 12.953625 5.090749 29 C 5.677963 5.011659 7.235440 14.018507 5.656854 30 C 5.464210 4.832177 6.701837 13.848958 5.585409 31 C 4.549992 4.400418 5.369325 12.608090 4.950124 32 H 2.100594 2.149247 6.791097 10.732737 1.081509 33 H 3.241381 2.154207 6.169058 12.581660 3.146349 34 H 3.402021 5.295589 1.989858 8.226845 4.618080 35 H 5.099095 5.953895 3.324707 10.958787 6.063185 36 H 7.242718 8.994244 3.354939 7.724242 8.514929 37 H 7.575050 9.601460 4.089838 5.644800 8.841651 38 H 8.792238 10.963856 5.844008 3.501648 9.984698 39 H 6.970647 9.224598 4.874767 3.502280 8.054749 40 H 5.356375 7.555831 2.495874 5.656995 6.588668 41 H 3.895854 4.621987 4.980912 10.846674 4.364248 42 H 6.592649 5.689105 8.310098 15.030845 6.425293 43 H 6.254690 5.397172 7.455319 14.743232 6.308469 44 H 3.293217 3.931314 3.899676 10.822821 4.122160 45 H 2.610092 4.223716 2.745559 9.089974 3.821622 46 H 5.620127 7.014403 2.953764 9.605328 6.671561 47 H 6.660302 7.853905 3.446878 10.514108 7.721255 48 H 5.935294 6.788207 4.154607 11.301215 6.791904 11 12 13 14 15 11 C 0.000000 12 C 2.516616 0.000000 13 C 3.406499 1.550672 0.000000 14 C 4.724038 2.537361 1.563256 0.000000 15 C 5.851982 3.902496 2.549555 1.528199 0.000000 16 C 5.413738 2.920884 2.515265 1.500206 2.483873 17 C 7.128545 4.677639 4.789459 3.907581 4.701688 18 C 6.753487 4.319617 4.268187 3.664186 4.342344 19 C 10.772409 8.944222 8.955400 8.913299 9.229008 20 C 7.586927 5.316229 5.292598 4.924400 5.457188 21 C 8.628909 6.411075 6.567691 6.147507 6.738804 22 C 9.576526 7.491606 7.636211 7.344243 7.850374 23 C 9.610440 7.654201 7.657248 7.541136 7.907507 24 C 8.688733 6.766571 6.599178 6.587301 6.852994 25 C 7.637304 5.551065 5.333068 5.223830 5.550357 26 C 3.228308 2.517283 1.519738 2.534233 3.010548 27 C 3.799599 3.592346 2.533353 3.616661 3.661495 28 C 4.371761 4.727813 3.805685 4.766279 4.674471 29 C 4.489044 5.080713 4.348644 5.127864 5.142696 30 C 4.004718 4.383814 3.844148 4.431591 4.702207 31 C 3.343596 3.097243 2.555416 3.134546 3.672346 32 H 3.128237 4.465925 5.133333 6.640497 7.563050 33 H 1.081909 2.836992 3.652474 4.749806 5.876926 34 H 4.612045 2.645887 1.926301 2.488799 3.037947 35 H 4.717706 2.756168 2.164458 1.094223 2.151063 36 H 8.005182 5.617048 5.841090 4.943711 5.712585 37 H 8.848492 6.598748 6.876138 6.320604 7.013400 38 H 10.435197 8.377660 8.611156 8.279164 8.824039 39 H 8.954708 7.202833 6.927252 7.060053 7.200287 40 H 7.039226 5.015423 4.582692 4.590941 4.792145 41 H 4.247943 3.841951 2.731517 3.855939 3.787699 42 H 5.305817 6.127663 5.432098 6.179030 6.111001 43 H 4.546112 5.057490 4.691918 5.110979 5.431662 44 H 2.669887 1.091940 2.190348 2.716384 4.165886 45 H 3.300656 1.092455 2.172744 2.819112 4.209665 46 H 6.134991 4.195525 2.777850 2.165456 1.092595 47 H 6.771047 4.701293 3.505301 2.169929 1.092200 48 H 5.793261 4.235659 2.808163 2.170144 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429520 0.000000 18 C 2.226765 1.375372 0.000000 19 C 7.733962 6.605797 5.692852 0.000000 20 C 3.590333 2.532460 1.463552 4.229350 0.000000 21 C 4.723020 3.010249 2.498919 3.714205 1.404352 22 C 5.977596 4.391462 3.769224 2.450815 2.425961 23 C 6.326338 5.207026 4.269137 1.423719 2.805631 24 C 5.537392 4.951827 3.761009 2.450531 2.426253 25 C 4.153646 3.776114 2.485106 3.715177 1.403710 26 C 3.854807 6.214285 5.755599 10.337388 6.779590 27 C 4.877799 7.236098 6.581852 10.618156 7.421265 28 C 6.130226 8.523339 7.933145 11.965012 8.802517 29 C 6.573025 8.959689 8.561717 12.989966 9.578905 30 C 5.858064 8.163636 7.951014 12.770741 9.098641 31 C 4.511943 6.796687 6.590406 11.510556 7.758999 32 H 7.006387 8.395447 7.612017 9.934667 7.891804 33 H 5.567894 7.333611 7.132734 11.541615 8.116794 34 H 2.480988 4.238649 3.233218 7.154908 3.845622 35 H 2.115127 4.248290 4.326876 9.800171 5.695701 36 H 3.488285 1.080459 2.219159 6.601981 2.938438 37 H 4.833716 2.704887 2.726235 4.579911 2.163739 38 H 6.867251 5.048190 4.643242 2.673871 3.409270 39 H 6.178163 5.896300 4.631343 2.673809 3.409654 40 H 3.770979 4.056262 2.687065 4.590032 2.152390 41 H 4.908364 7.161753 6.327286 9.883287 6.983336 42 H 7.637902 10.026845 9.640066 14.016943 10.652807 43 H 6.498614 8.708086 8.640267 13.646956 9.860272 44 H 3.155491 4.790812 4.742718 9.707240 5.895527 45 H 2.610186 3.906376 3.488855 7.991635 4.391202 46 H 2.768187 4.829203 4.180851 8.530693 5.057719 47 H 2.707244 4.544367 4.403986 9.394202 5.564692 48 H 3.437393 5.731682 5.397434 10.205509 6.504541 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428041 1.403281 0.000000 25 C 2.415018 2.789320 2.413185 1.384831 0.000000 26 C 8.075806 9.124696 9.075353 7.947042 6.723843 27 C 8.776462 9.696848 9.451494 8.210015 7.108710 28 C 10.158028 11.082453 10.818981 9.559475 8.479634 29 C 10.894479 11.917233 11.782291 10.580937 9.421835 30 C 10.347038 11.465676 11.491661 10.386294 9.142447 31 C 8.985136 10.124120 10.205827 9.149385 7.876047 32 H 8.852492 9.403216 9.079668 8.142444 7.508304 33 H 9.147696 10.189264 10.322213 9.423852 8.291233 34 H 5.205596 6.091811 5.911015 4.756957 3.562089 35 H 6.809753 8.078562 8.404547 7.536461 6.159249 36 H 2.898463 4.227000 5.275289 5.303243 4.311962 37 H 1.085376 2.131222 3.391029 3.874339 3.404064 38 H 2.146024 1.084665 2.159619 3.410366 3.873968 39 H 3.873867 3.410645 2.158439 1.084818 2.147425 40 H 3.397153 3.873825 3.396823 2.142182 1.084530 41 H 8.358536 9.165470 8.787067 7.490827 6.489445 42 H 11.973841 12.987685 12.827088 11.606822 10.467865 43 H 11.058645 12.228635 12.339974 11.283868 10.008993 44 H 6.890817 8.064051 8.379422 7.586568 6.327949 45 H 5.408609 6.475057 6.697969 5.909313 4.720274 46 H 6.401538 7.383735 7.272342 6.125808 4.905119 47 H 6.740148 7.890134 8.060326 7.112599 5.814181 48 H 7.804893 8.902429 8.906982 7.797513 6.522466 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386523 0.000000 29 C 2.829138 2.432036 1.386581 0.000000 30 C 2.446471 2.789043 2.382179 1.390811 0.000000 31 C 1.395458 2.379695 2.720403 2.394586 1.385347 32 H 5.233120 5.118337 5.734797 6.403726 6.489583 33 H 3.255767 4.009091 4.394683 4.180646 3.448088 34 H 3.190286 3.605190 4.990959 5.875161 5.632324 35 H 2.737746 4.008583 4.960389 5.020703 4.076602 36 H 7.258688 8.306439 9.586920 9.987378 9.142131 37 H 8.387918 9.225732 10.589909 11.211391 10.541444 38 H 10.113525 10.731198 12.117685 12.921209 12.422596 39 H 8.163718 8.243726 9.544932 10.661231 10.607196 40 H 5.881025 6.148699 7.502609 8.499034 8.313977 41 H 2.149376 1.082539 2.147435 3.406411 3.871451 42 H 3.912655 3.407856 2.149000 1.083724 2.163949 43 H 3.413126 3.872420 3.379948 2.163995 1.083938 44 H 2.847593 4.118592 5.080393 5.143078 4.190249 45 H 3.455232 4.438454 5.669633 6.125386 5.455607 46 H 3.358877 3.686575 4.794228 5.524241 5.313253 47 H 4.011428 4.714497 5.642466 5.991690 5.458160 48 H 2.671035 3.157261 3.923397 4.284696 3.936961 31 32 33 34 35 31 C 0.000000 32 H 5.935442 0.000000 33 H 2.910245 4.162344 0.000000 34 H 4.430063 5.252385 5.172940 0.000000 35 H 2.812424 7.061372 4.500269 3.499767 0.000000 36 H 7.778659 9.233582 8.188819 5.279199 5.188405 37 H 9.161153 9.339885 9.270748 5.755003 6.831120 38 H 11.066749 10.249019 11.030697 7.128679 8.952307 39 H 9.443266 8.116527 9.752047 5.014678 8.070587 40 H 7.103100 6.940343 7.700152 2.717179 5.607883 41 H 3.369238 4.919911 4.682921 3.168281 4.494003 42 H 3.388611 7.097210 4.942780 6.928970 6.026330 43 H 2.136640 7.234749 3.778090 6.553406 4.555512 44 H 2.921959 5.169824 2.580991 3.580929 2.486992 45 H 4.140411 4.687689 3.743753 2.449230 3.197946 46 H 4.318792 7.398996 6.336907 2.595451 3.060831 47 H 4.472577 8.579559 6.718935 3.866553 2.512154 48 H 3.145140 7.643599 5.715289 3.690250 2.476087 36 37 38 39 40 36 H 0.000000 37 H 2.232444 0.000000 38 H 4.672775 2.455174 0.000000 39 H 6.326132 4.959124 4.305896 0.000000 40 H 4.797694 4.301075 4.958482 2.472274 0.000000 41 H 8.237296 8.918930 10.222652 7.419666 5.479121 42 H 11.049997 12.294104 13.996240 11.648547 9.526875 43 H 9.632942 11.168058 13.152375 11.559098 9.226558 44 H 5.650043 6.916470 8.886808 8.108756 5.873250 45 H 4.798909 5.593763 7.333557 6.433029 4.339121 46 H 5.854073 6.833312 8.402567 6.360173 4.046295 47 H 5.453447 6.915356 8.807945 7.541244 5.183555 48 H 6.739830 8.084767 9.888422 8.065081 5.692817 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954921 2.522334 0.000000 44 H 4.588259 6.148564 4.654962 0.000000 45 H 4.486847 7.182314 6.124549 1.771671 0.000000 46 H 3.495410 6.486233 6.160197 4.700451 4.368703 47 H 4.862230 6.910162 6.058226 4.821309 4.896222 48 H 3.479234 5.186293 4.662212 4.424782 4.775441 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772244 1.770141 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402659 0.0701645 0.0646223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8149856477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000495 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1276 223. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2385 573. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979887 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005934 -0.000027179 0.000014687 2 9 0.000012342 0.000020621 0.000012217 3 9 -0.000003271 0.000000096 -0.000000476 4 8 -0.000063689 -0.000063861 0.000096678 5 7 -0.000126285 0.000164141 0.000064094 6 7 0.000033570 -0.000065828 -0.000119481 7 7 0.000002396 -0.000009562 -0.000009200 8 7 0.000011261 0.000019136 0.000000698 9 7 -0.010051103 0.006887570 -0.009596350 10 6 0.000002824 -0.000010446 -0.000017298 11 6 -0.000015321 0.000032654 0.000027875 12 6 0.000002200 -0.000046795 -0.000049385 13 6 0.000027422 -0.000012718 -0.000000835 14 6 -0.000044170 0.000023188 -0.000104430 15 6 -0.000012549 -0.000005898 0.000007435 16 6 0.000015174 0.000010063 0.000013241 17 6 -0.000016121 0.000004787 0.000000384 18 6 0.000025558 -0.000011550 0.000002606 19 6 0.009784493 -0.006700350 0.009332972 20 6 -0.000041633 0.000027991 -0.000037334 21 6 0.000031630 -0.000032371 0.000075430 22 6 -0.000193072 0.000078117 0.000065406 23 6 0.000336297 -0.000229901 0.000323146 24 6 0.000043008 0.000030342 -0.000218876 25 6 0.000074248 -0.000037331 0.000023181 26 6 0.000133978 0.000017628 0.000017299 27 6 -0.000033508 -0.000052954 -0.000020074 28 6 -0.000003517 -0.000002254 -0.000001636 29 6 -0.000003546 -0.000001746 -0.000000478 30 6 -0.000005220 -0.000002943 -0.000000397 31 6 0.000019348 0.000025786 0.000006932 32 1 -0.000000536 0.000001436 -0.000000009 33 1 -0.000007257 0.000001522 0.000012080 34 1 0.000004747 0.000008306 -0.000000418 35 1 0.000009068 0.000013030 -0.000004902 36 1 0.000000638 0.000002896 0.000003228 37 1 0.000009645 -0.000004722 0.000007115 38 1 0.000003886 0.000002019 -0.000007753 39 1 -0.000005966 0.000002503 -0.000000227 40 1 0.000007046 -0.000004181 0.000004216 41 1 0.000001168 0.000004153 0.000000230 42 1 -0.000004072 -0.000001470 -0.000000645 43 1 -0.000001366 0.000001509 0.000001505 44 1 -0.000077527 -0.000120279 0.000059095 45 1 0.000127164 0.000064305 0.000013584 46 1 -0.000004031 -0.000002631 0.000004119 47 1 -0.000003068 0.000002371 -0.000001863 48 1 0.000003648 0.000000799 0.000002616 ------------------------------------------------------------------- Cartesian Forces: Max 0.010051103 RMS 0.001804423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510901 RMS 0.000962868 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 Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317151 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56968 0.00000 0.00000 0.00001 0.00001 2.56969 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66533 0.00000 0.00000 0.00001 0.00001 2.66534 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56762 -0.00000 0.00000 -0.00000 -0.00000 2.56761 R8 2.54937 0.00000 0.00000 0.00000 0.00000 2.54937 R9 2.73338 -0.00000 0.00000 -0.00001 -0.00001 2.73337 R10 2.50697 0.00000 0.00000 0.00000 0.00000 2.50698 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50100 -0.00000 0.00000 -0.00000 -0.00000 2.50100 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60599 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93035 0.00000 0.00000 0.00001 0.00001 2.93035 R19 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83498 -0.00000 0.00000 -0.00000 -0.00000 2.83498 R25 2.06778 0.00000 0.00000 0.00000 0.00000 2.06779 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63703 -0.00000 0.00000 -0.00001 -0.00001 2.63703 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85534 0.00000 0.00000 0.00000 0.00000 1.85534 A3 1.91517 0.00000 0.00000 0.00001 0.00001 1.91517 A4 2.12298 0.00001 0.00000 0.00003 0.00003 2.12302 A5 2.24003 -0.00002 0.00000 -0.00005 -0.00005 2.23997 A6 1.77552 -0.00000 0.00000 -0.00001 -0.00001 1.77551 A7 1.77900 0.00000 0.00000 0.00000 0.00000 1.77900 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02253 0.00000 0.00000 0.00000 0.00000 2.02253 A10 2.11387 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13612 -0.00001 0.00000 -0.00002 -0.00002 2.13610 A14 2.21440 0.00001 0.00000 0.00003 0.00003 2.21443 A15 1.96479 0.00001 0.00000 0.00002 0.00002 1.96480 A16 1.87982 -0.00001 0.00000 -0.00004 -0.00004 1.87978 A17 1.88346 0.00002 0.00000 0.00005 0.00005 1.88351 A18 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A19 1.90857 -0.00001 0.00000 -0.00002 -0.00002 1.90855 A20 1.89192 -0.00000 0.00000 -0.00001 -0.00001 1.89191 A21 1.91507 0.00000 0.00000 0.00000 0.00000 1.91508 A22 1.92684 0.00000 0.00000 0.00001 0.00001 1.92686 A23 1.86490 -0.00000 0.00000 -0.00001 -0.00001 1.86490 A24 1.90490 -0.00001 0.00000 -0.00002 -0.00002 1.90488 A25 1.92224 0.00001 0.00000 0.00004 0.00004 1.92228 A26 1.92970 -0.00001 0.00000 -0.00003 -0.00003 1.92968 A27 1.93929 0.00000 0.00000 0.00001 0.00001 1.93930 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92623 A29 1.88084 -0.00001 0.00000 -0.00002 -0.00002 1.88082 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90416 0.00000 0.00000 0.00001 0.00001 1.90416 A32 1.88857 -0.00000 0.00000 -0.00000 -0.00000 1.88857 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89364 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88844 0.00000 0.00000 0.00000 0.00000 1.88845 A39 1.98743 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00004 -0.00004 3.11435 D122 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00196 D123 -0.02194 -0.00001 0.00000 -0.00003 -0.00003 -0.02197 D124 -3.13829 0.00000 0.00000 0.00001 0.00001 -3.13828 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031949 0.000006 NO RMS Displacement 0.003172 0.000004 NO Predicted change in Energy=-8.259028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897757 8.113196 6.742174 2 9 0 -1.866767 10.895851 2.950066 3 9 0 2.408432 9.393066 -0.037722 4 8 0 1.163715 8.352313 4.471178 5 7 0 1.094038 11.271852 4.969181 6 7 0 2.341509 11.029587 5.450065 7 7 0 2.327329 12.895743 4.146267 8 7 0 -0.468918 7.312329 6.524281 9 7 0 3.570192 3.994910 12.058226 10 6 0 3.032047 12.034270 4.926872 11 6 0 1.111129 12.375998 4.194221 12 6 0 0.001618 10.351173 5.195340 13 6 0 0.026121 9.146955 4.218684 14 6 0 -1.278462 8.306728 4.408079 15 6 0 -1.281793 7.081752 3.494399 16 6 0 -1.424588 7.885161 5.840400 17 6 0 -2.154240 7.389521 8.104137 18 6 0 -0.859239 7.026904 7.815751 19 6 0 2.825000 4.505341 11.346604 20 6 0 0.083070 6.382714 8.731640 21 6 0 -0.220870 6.220513 10.093182 22 6 0 0.671189 5.605675 10.953249 23 6 0 1.902640 5.136860 10.466055 24 6 0 2.219487 5.296109 9.108040 25 6 0 1.317382 5.911818 8.256858 26 6 0 0.141240 9.638178 2.785139 27 6 0 1.235422 9.278401 1.996474 28 6 0 1.340491 9.758229 0.699874 29 6 0 0.392208 10.597847 0.135599 30 6 0 -0.700351 10.968434 0.912344 31 6 0 -0.803058 10.487923 2.207621 32 1 0 4.088432 12.150569 5.127334 33 1 0 0.221972 12.758778 3.711098 34 1 0 1.001534 7.904768 5.321486 35 1 0 -2.128028 8.946929 4.151737 36 1 0 -2.706395 7.258905 9.023627 37 1 0 -1.162193 6.587969 10.489298 38 1 0 0.426654 5.487825 12.003383 39 1 0 3.169739 4.934157 8.730135 40 1 0 1.560238 6.029311 7.206426 41 1 0 1.999040 8.627268 2.402435 42 1 0 0.509691 10.952769 -0.881597 43 1 0 -1.469759 11.628280 0.528239 44 1 0 -0.930524 10.911178 5.096178 45 1 0 0.076936 9.986045 6.222211 46 1 0 -0.411540 6.453511 3.698694 47 1 0 -2.183686 6.485877 3.650674 48 1 0 -1.249685 7.383515 2.444321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815204 0.000000 3 F 8.704062 5.427943 0.000000 4 O 4.659415 4.238772 4.791938 0.000000 5 N 5.390272 3.603410 5.506954 2.962528 0.000000 6 N 6.133904 4.896679 5.726996 3.084350 1.358722 7 N 7.544071 4.798011 5.457204 4.701311 2.198913 8 N 2.566734 5.250774 7.461132 2.821753 4.531997 9 N 9.330329 12.654726 13.296681 9.074216 10.456567 10 C 7.337078 5.403900 5.657918 4.153929 2.083015 11 C 6.382374 3.550580 5.337623 4.033548 1.349071 12 C 3.975879 2.971328 5.839148 2.422874 1.446436 13 C 3.998215 2.872465 4.883950 1.410435 2.493768 14 C 2.847380 3.029102 5.876943 2.443417 3.838691 15 C 3.771374 3.896902 5.606765 2.923856 5.037509 16 C 1.742246 4.196880 7.177614 2.965183 4.309545 17 C 1.712152 6.240307 9.545786 5.013400 5.954137 18 C 2.547186 6.297520 8.829124 4.127374 5.471548 19 C 8.183358 11.547863 12.396220 8.051742 9.457983 20 C 3.979682 7.589260 9.558830 4.816498 6.251546 21 C 4.687987 8.694358 10.936798 6.169974 7.314397 22 C 6.062853 9.923614 11.754310 7.057184 8.251875 23 C 6.765329 10.191393 11.344622 6.842784 8.276931 24 C 6.302339 9.272282 10.023259 5.652922 7.355698 25 C 4.990764 7.946158 9.061431 4.506773 6.291953 26 C 5.217201 2.375086 3.628882 2.354067 2.889075 27 C 6.400198 3.626163 2.350969 2.643282 3.582014 28 C 7.561632 4.079713 1.348291 4.028720 4.536384 29 C 7.787438 3.621188 2.355143 4.943167 4.930554 30 C 6.853312 2.349065 3.612332 4.794176 4.446326 31 C 5.530756 1.359819 4.068654 3.681401 3.440890 32 H 8.228907 6.463684 6.091307 4.838518 3.124669 33 H 6.364083 2.900430 5.492019 4.569631 2.134061 34 H 4.155270 4.774658 5.737203 0.974486 3.386729 35 H 2.828066 2.304466 6.191128 3.360235 4.056499 36 H 2.443657 7.128849 10.621871 6.074379 6.854602 37 H 4.402208 8.711732 11.464557 6.688836 7.582943 38 H 6.754598 10.792084 12.812750 8.092136 9.131286 39 H 7.132516 9.711714 9.865940 5.817787 7.656350 40 H 4.942856 7.317388 8.031933 3.610422 5.718990 41 H 6.563248 4.515621 2.590060 2.247903 3.794870 42 H 8.820190 4.509150 2.598079 5.986845 5.888538 43 H 7.280658 2.561116 4.511857 5.763151 5.140239 44 H 3.795788 2.341491 6.309534 3.365153 2.060355 45 H 3.553409 3.913139 6.706285 2.629883 2.063464 46 H 4.265982 4.734186 5.527570 2.585267 5.205508 47 H 3.565872 4.476512 6.568376 3.919426 5.948739 48 H 4.660484 3.601815 4.855992 3.297153 5.194912 6 7 8 9 10 6 N 0.000000 7 N 2.276539 0.000000 8 N 4.782306 6.681951 0.000000 9 N 9.729550 11.973665 7.612111 0.000000 10 C 1.326635 1.359451 6.091404 10.759978 0.000000 11 C 2.214452 1.323473 5.793658 11.752966 2.084102 12 C 2.449534 3.603376 3.349935 10.011794 3.476836 13 C 3.228254 4.399343 2.987757 10.028082 4.227731 14 C 4.647998 5.842032 2.474369 10.031250 5.722255 15 C 5.704240 6.874096 3.145492 10.315498 6.722249 16 C 4.921714 6.484822 1.307339 8.873739 6.157210 17 C 6.364427 8.128203 2.311323 7.741274 7.652860 18 C 5.644708 7.619882 1.379026 6.841888 6.968604 19 C 8.807311 11.067583 6.479497 1.149894 9.896495 20 C 6.120679 8.275379 2.457908 5.378457 7.423800 21 C 7.159017 9.296119 3.740407 4.815273 8.430421 22 C 7.905304 10.110535 4.881421 3.495677 9.122374 23 C 7.750935 10.016005 5.088668 2.572895 8.918092 24 C 6.802091 9.076633 4.238924 3.495872 7.971526 25 C 5.926085 8.166527 2.855543 4.816647 7.177277 26 C 3.725458 4.152516 4.445565 11.383950 4.322620 27 C 4.027079 4.347302 5.222188 11.601951 4.405667 28 C 5.018237 4.763976 6.571157 12.930568 5.090111 29 C 5.677123 5.011036 7.235429 13.994550 5.655825 30 C 5.463292 4.831110 6.701828 13.823829 5.584195 31 C 4.549191 4.399462 5.369320 12.582486 4.949095 32 H 2.100594 2.149247 6.791868 10.715438 1.081509 33 H 3.241380 2.154219 6.168885 12.557488 3.146353 34 H 3.402435 5.296104 1.989957 8.201748 4.618603 35 H 5.099007 5.953433 3.324685 10.931824 6.062910 36 H 7.243599 8.994497 3.354980 7.697922 8.515705 37 H 7.576131 9.602022 4.089827 5.619694 8.842761 38 H 8.793394 10.964676 5.843922 3.480465 9.986042 39 H 6.971305 9.225419 4.874559 3.481197 8.055766 40 H 5.357046 7.556513 2.495783 5.631933 6.589546 41 H 3.895699 4.622619 4.980914 10.824120 4.364350 42 H 6.591768 5.688442 8.310085 15.007248 6.424191 43 H 6.253684 5.395782 7.455309 14.717678 6.307064 44 H 3.293244 3.931214 3.899266 10.796357 4.122132 45 H 2.610265 4.223762 2.745535 9.063973 3.821755 46 H 5.620236 7.014562 2.953777 9.580223 6.671700 47 H 6.660368 7.853742 3.446892 10.488039 7.721219 48 H 5.935066 6.787953 4.154604 11.275683 6.791598 11 12 13 14 15 11 C 0.000000 12 C 2.516578 0.000000 13 C 3.406546 1.550677 0.000000 14 C 4.723858 2.537350 1.563262 0.000000 15 C 5.851911 3.902494 2.549567 1.528198 0.000000 16 C 5.413629 2.920854 2.515282 1.500205 2.483863 17 C 7.128465 4.677629 4.789498 3.907570 4.701656 18 C 6.753564 4.319537 4.268181 3.664142 4.342310 19 C 10.772241 8.943338 8.954639 8.912468 9.228260 20 C 7.587129 5.316082 5.292546 4.924306 5.457124 21 C 8.629134 6.410984 6.567709 6.147455 6.738786 22 C 9.576809 7.491435 7.636174 7.344119 7.850312 23 C 9.610801 7.653979 7.657142 7.540992 7.907415 24 C 8.689010 6.766228 6.598914 6.587041 6.852770 25 C 7.637616 5.550856 5.332946 5.223706 5.550268 26 C 3.228290 2.517324 1.519737 2.534214 3.010545 27 C 3.800085 3.592471 2.533358 3.616573 3.661341 28 C 4.372160 4.727936 3.805686 4.766189 4.674321 29 C 4.488996 5.080786 4.348643 5.127811 5.142640 30 C 4.004174 4.383813 3.844142 4.431596 4.702273 31 C 3.342980 3.097203 2.555407 3.134587 3.672463 32 H 3.128235 4.465926 5.133197 6.640482 7.562982 33 H 1.081910 2.836915 3.652570 4.749509 5.876810 34 H 4.612443 2.645873 1.926300 2.488829 3.037957 35 H 4.717250 2.756157 2.164451 1.094226 2.151068 36 H 8.005078 5.617049 5.841135 4.943704 5.712551 37 H 8.848573 6.598648 6.876125 6.320513 7.013326 38 H 10.435442 8.377486 8.611109 8.279027 8.823957 39 H 8.955076 7.202488 6.926990 7.059809 7.200086 40 H 7.039567 5.015202 4.582556 4.590816 4.792068 41 H 4.248748 3.842117 2.731528 3.855824 3.787462 42 H 5.305774 6.127741 5.432096 6.178972 6.110935 43 H 4.545271 5.057448 4.691910 5.111013 5.431791 44 H 2.669751 1.091938 2.190354 2.716193 4.165765 45 H 3.300632 1.092455 2.172735 2.819271 4.209754 46 H 6.135138 4.195524 2.777873 2.165455 1.092595 47 H 6.770877 4.701283 3.505313 2.169929 1.092200 48 H 5.793140 4.235665 2.808160 2.170136 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429518 0.000000 18 C 2.226711 1.375386 0.000000 19 C 7.733077 6.604917 5.691996 0.000000 20 C 3.590216 2.532386 1.463482 4.228563 0.000000 21 C 4.722939 3.010116 2.498894 3.713517 1.404452 22 C 5.977422 4.391195 3.769084 2.450381 2.425947 23 C 6.326160 5.206862 4.268999 1.423001 2.805563 24 C 5.537143 4.951735 3.760879 2.450129 2.426245 25 C 4.153523 3.776121 2.485089 3.714515 1.403812 26 C 3.854802 6.214291 5.755586 10.336695 6.779550 27 C 4.877759 7.236105 6.581856 10.617617 7.421279 28 C 6.130176 8.523323 7.933137 11.964509 8.802527 29 C 6.572988 8.959651 8.561688 12.989371 9.578875 30 C 5.858056 8.163595 7.950971 12.770022 9.098569 31 C 4.511956 6.796667 6.590367 11.509783 7.758917 32 H 7.006823 8.396421 7.613079 9.936050 7.893168 33 H 5.567516 7.333082 7.132431 11.541054 8.116608 34 H 2.481074 4.238813 3.233339 7.154243 3.845696 35 H 2.115127 4.248255 4.326815 9.799302 5.695583 36 H 3.488289 1.080462 2.219184 6.601112 2.938381 37 H 4.833613 2.704743 2.726224 4.579304 2.163832 38 H 6.867073 5.047929 4.643118 2.673705 3.409279 39 H 6.177932 5.896222 4.631236 2.673694 3.409669 40 H 3.770861 4.056280 2.687069 4.589465 2.152487 41 H 4.908315 7.161785 6.327316 9.882847 6.983395 42 H 7.637859 10.026798 9.640034 14.016379 10.652781 43 H 6.498618 8.708032 8.640211 13.646181 9.860174 44 H 3.155114 4.790341 4.742230 9.706006 5.894993 45 H 2.610377 3.906625 3.488884 7.990581 4.391044 46 H 2.768174 4.829186 4.180834 8.530011 5.057687 47 H 2.707236 4.544312 4.403946 9.393445 5.564624 48 H 3.437381 5.731646 5.397396 10.204783 6.504477 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413013 1.404855 0.000000 24 C 2.789332 2.428550 1.403552 0.000000 25 C 2.415285 2.789591 2.413222 1.384703 0.000000 26 C 8.075831 9.124689 9.075288 7.946807 6.723747 27 C 8.776568 9.696963 9.451526 8.209835 7.108657 28 C 10.158126 11.082571 10.819028 9.559310 8.479589 29 C 10.894512 11.917264 11.782280 10.580741 9.421766 30 C 10.347002 11.465604 11.491571 10.386056 9.142346 31 C 8.985088 10.124019 10.205704 9.149125 7.875930 32 H 8.854112 9.405024 9.081395 8.143868 7.509637 33 H 9.147460 10.189084 10.322195 9.423825 8.291243 34 H 5.205773 6.091939 5.910998 4.756732 3.562025 35 H 6.809653 8.078376 8.404375 7.536200 6.159121 36 H 2.898283 4.226664 5.275119 5.303208 4.312002 37 H 1.085366 2.131066 3.391086 3.874602 3.404301 38 H 2.145923 1.084651 2.159882 3.410868 3.874225 39 H 3.874125 3.411147 2.158714 1.084804 2.147333 40 H 3.397392 3.874089 3.396895 2.142039 1.084524 41 H 8.358713 9.165678 8.787162 7.490685 6.489422 42 H 11.973878 12.987728 12.827093 11.606638 10.467803 43 H 11.058563 12.228502 12.339846 11.283613 10.008879 44 H 6.890283 8.063444 8.378851 7.585948 6.327447 45 H 5.408543 6.474836 6.697611 5.908810 4.719939 46 H 6.401572 7.383745 7.272288 6.125594 4.905044 47 H 6.740102 7.890036 8.060231 7.112406 5.814117 48 H 7.804877 8.902377 8.906898 7.797279 6.522370 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386524 0.000000 29 C 2.829137 2.432038 1.386581 0.000000 30 C 2.446470 2.789044 2.382179 1.390810 0.000000 31 C 1.395454 2.379690 2.720396 2.394581 1.385345 32 H 5.232429 5.117743 5.733836 6.402378 6.488145 33 H 3.256081 4.009992 4.395662 4.181244 3.448048 34 H 3.190277 3.605173 4.990942 5.875149 5.632317 35 H 2.737697 4.008469 4.960261 5.020606 4.076568 36 H 7.258697 8.306453 9.586906 9.987338 9.142085 37 H 8.387894 9.225781 10.589939 11.211350 10.541338 38 H 10.113502 10.731300 12.117788 12.921216 12.422494 39 H 8.163492 8.243557 9.544785 10.661057 10.606977 40 H 5.880922 6.148632 7.502555 8.498965 8.313883 41 H 2.149378 1.082539 2.147434 3.406411 3.871452 42 H 3.912654 3.407857 2.149001 1.083724 2.163948 43 H 3.413125 3.872422 3.379949 2.163996 1.083938 44 H 2.847825 4.118914 5.080777 5.143457 4.190552 45 H 3.455230 4.438435 5.669628 6.125402 5.455635 46 H 3.358906 3.686467 4.794132 5.524236 5.313350 47 H 4.011412 4.714326 5.642281 5.991601 5.458209 48 H 2.671017 3.157042 3.923184 4.284617 3.937050 31 32 33 34 35 31 C 0.000000 32 H 5.934289 0.000000 33 H 2.909967 4.162350 0.000000 34 H 4.430056 5.252948 5.173247 0.000000 35 H 2.812435 7.061124 4.499650 3.499796 0.000000 36 H 7.778636 9.234671 8.188217 5.279368 5.188376 37 H 9.161047 9.341426 9.270317 5.755168 6.830974 38 H 11.066622 10.250894 11.030442 7.128805 8.952103 39 H 9.443020 8.117929 9.752167 5.014432 8.070341 40 H 7.102987 6.941482 7.700259 2.717073 5.607756 41 H 3.369234 4.919785 4.684009 3.168262 4.493877 42 H 3.388607 7.095729 4.943410 6.928958 6.026226 43 H 2.136640 7.233115 3.777641 6.553400 4.555513 44 H 2.922183 5.169815 2.580759 3.580799 2.486817 45 H 4.140435 4.687859 3.743631 2.449062 3.198201 46 H 4.318920 7.399137 6.337025 2.595452 3.060835 47 H 4.472685 8.579553 6.718641 3.866586 2.512159 48 H 3.145290 7.643222 5.715238 3.690225 2.476089 36 37 38 39 40 36 H 0.000000 37 H 2.232243 0.000000 38 H 4.672438 2.455037 0.000000 39 H 6.326100 4.959373 4.306416 0.000000 40 H 4.797738 4.301277 4.958732 2.472154 0.000000 41 H 8.237337 8.919052 10.222853 7.419528 5.479074 42 H 11.049945 12.294060 13.996258 11.648388 9.526814 43 H 9.632877 11.167902 13.152206 11.558864 9.226457 44 H 5.649572 6.915891 8.886179 8.108180 5.872790 45 H 4.799182 5.593781 7.333365 6.432471 4.338733 46 H 5.854052 6.833290 8.402558 6.359984 4.046237 47 H 5.453386 6.915248 8.807823 7.541082 5.183512 48 H 6.739792 8.084689 9.888348 8.064870 5.692730 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954922 2.522335 0.000000 44 H 4.588556 6.148963 4.655221 0.000000 45 H 4.486809 7.182334 6.124584 1.771665 0.000000 46 H 3.495197 6.486221 6.160345 4.700330 4.368700 47 H 4.861981 6.910057 6.058350 4.821119 4.896365 48 H 3.478921 5.186203 4.662385 4.424773 4.775514 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772244 1.770141 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404333 0.0702113 0.0646742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7020578984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000599 0.000212 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2269 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2435 1400. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905340 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006870 0.000004938 -0.000062805 2 9 0.000011777 0.000023081 0.000010895 3 9 -0.000000599 -0.000000587 -0.000002695 4 8 -0.000056343 -0.000057557 0.000086441 5 7 -0.000125879 0.000166032 0.000062243 6 7 0.000031346 -0.000064862 -0.000120603 7 7 0.000006545 -0.000007900 -0.000009193 8 7 -0.000000473 0.000025740 0.000024849 9 7 0.030548148 -0.020923023 0.029148174 10 6 0.000003558 -0.000008199 -0.000018809 11 6 -0.000015972 0.000030288 0.000030766 12 6 -0.000000881 -0.000050411 -0.000048502 13 6 0.000017652 -0.000019662 -0.000001362 14 6 -0.000042483 0.000017912 -0.000101037 15 6 -0.000010221 0.000003228 0.000003414 16 6 -0.000053201 0.000045058 -0.000010634 17 6 0.000051405 -0.000024303 0.000001080 18 6 -0.000075984 0.000024985 -0.000009584 19 6 -0.029712463 0.020355822 -0.028358996 20 6 0.000133461 -0.000082526 0.000115462 21 6 -0.000087975 0.000096935 -0.000228574 22 6 0.000598509 -0.000235463 -0.000198580 23 6 -0.001011764 0.000698234 -0.000984885 24 6 -0.000122943 -0.000091687 0.000661386 25 6 -0.000219616 0.000117260 -0.000071043 26 6 0.000138925 0.000019349 0.000021438 27 6 -0.000034960 -0.000052240 -0.000022128 28 6 -0.000006499 -0.000001368 -0.000000528 29 6 -0.000002159 -0.000002274 -0.000001447 30 6 -0.000006460 -0.000002511 -0.000000119 31 6 0.000020299 0.000025377 0.000006766 32 1 -0.000000245 0.000001690 -0.000000131 33 1 -0.000007098 0.000001170 0.000011896 34 1 -0.000007578 0.000000207 0.000013973 35 1 0.000009191 0.000013322 -0.000007533 36 1 0.000007562 0.000000010 -0.000000661 37 1 -0.000018724 0.000014942 -0.000017554 38 1 0.000001721 -0.000004773 0.000023914 39 1 0.000023587 -0.000009084 -0.000005469 40 1 -0.000018002 0.000011450 -0.000015029 41 1 0.000001112 0.000003881 0.000001398 42 1 -0.000003997 -0.000001463 -0.000000885 43 1 -0.000001456 0.000001722 0.000001216 44 1 -0.000078065 -0.000121659 0.000060073 45 1 0.000127014 0.000062012 0.000012416 46 1 -0.000003368 -0.000003335 0.000004274 47 1 -0.000003955 0.000002780 -0.000000369 48 1 0.000004419 -0.000002535 -0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.030548148 RMS 0.005480880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121838 RMS 0.002924069 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 -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315059 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56969 0.00000 0.00000 0.00000 0.00000 2.56969 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66534 -0.00000 0.00000 -0.00000 -0.00000 2.66534 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84153 R7 2.56761 -0.00000 0.00000 -0.00000 -0.00000 2.56761 R8 2.54937 -0.00000 0.00000 -0.00000 -0.00000 2.54937 R9 2.73337 0.00000 0.00000 0.00000 0.00000 2.73337 R10 2.50698 0.00000 0.00000 0.00000 0.00000 2.50698 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50100 0.00000 0.00000 0.00000 0.00000 2.50100 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93035 -0.00000 0.00000 -0.00000 -0.00000 2.93035 R19 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88788 R24 2.83498 0.00000 0.00000 0.00000 0.00000 2.83498 R25 2.06779 0.00000 0.00000 0.00000 0.00000 2.06779 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85534 -0.00001 0.00000 -0.00002 -0.00002 1.85533 A3 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A4 2.12302 0.00001 0.00000 0.00001 0.00001 2.12303 A5 2.23997 -0.00002 0.00000 -0.00002 -0.00002 2.23996 A6 1.77551 0.00000 0.00000 0.00000 0.00000 1.77551 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02253 0.00000 0.00000 0.00000 0.00000 2.02254 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93251 A13 2.13610 -0.00001 0.00000 -0.00001 -0.00001 2.13609 A14 2.21443 0.00001 0.00000 0.00001 0.00001 2.21444 A15 1.96480 0.00001 0.00000 0.00001 0.00001 1.96481 A16 1.87978 -0.00002 0.00000 -0.00002 -0.00002 1.87976 A17 1.88351 0.00002 0.00000 0.00002 0.00002 1.88353 A18 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A19 1.90855 -0.00001 0.00000 -0.00001 -0.00001 1.90855 A20 1.89191 -0.00000 0.00000 -0.00000 -0.00000 1.89191 A21 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A22 1.92686 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A23 1.86490 -0.00000 0.00000 -0.00000 -0.00000 1.86489 A24 1.90488 -0.00001 0.00000 -0.00001 -0.00001 1.90487 A25 1.92228 0.00001 0.00000 0.00001 0.00001 1.92229 A26 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A27 1.93930 0.00001 0.00000 0.00001 0.00001 1.93931 A28 1.92623 -0.00002 0.00000 -0.00002 -0.00002 1.92621 A29 1.88082 0.00000 0.00000 0.00000 0.00000 1.88082 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A32 1.88857 0.00001 0.00000 0.00001 0.00001 1.88857 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88844 A39 1.98744 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14094 0.00002 0.00000 0.00002 0.00002 2.14096 A41 2.15479 -0.00001 0.00000 -0.00001 -0.00001 2.15478 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08072 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04152 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08985 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 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1.15370 0.00014 0.00000 0.00015 0.00015 1.15385 D31 -3.01600 0.00013 0.00000 0.00014 0.00014 -3.01586 D32 -0.89451 0.00014 0.00000 0.00014 0.00014 -0.89437 D33 -3.02367 0.00013 0.00000 0.00014 0.00014 -3.02354 D34 -0.91019 0.00012 0.00000 0.00013 0.00013 -0.91006 D35 1.21130 0.00012 0.00000 0.00013 0.00013 1.21143 D36 -0.93970 0.00012 0.00000 0.00013 0.00013 -0.93957 D37 1.17379 0.00011 0.00000 0.00012 0.00012 1.17391 D38 -2.98791 0.00011 0.00000 0.00012 0.00012 -2.98779 D39 -1.00546 0.00001 0.00000 0.00001 0.00001 -1.00546 D40 1.13367 0.00001 0.00000 0.00001 0.00001 1.13368 D41 -3.09069 0.00001 0.00000 0.00001 0.00001 -3.09068 D42 -3.11176 0.00001 0.00000 0.00001 0.00001 -3.11174 D43 -0.97262 0.00001 0.00000 0.00002 0.00002 -0.97260 D44 1.08620 0.00001 0.00000 0.00001 0.00001 1.08622 D45 1.05444 0.00000 0.00000 0.00000 0.00000 1.05444 D46 -3.08961 0.00001 0.00000 0.00001 0.00001 -3.08960 D47 -1.03079 0.00000 0.00000 0.00000 0.00000 -1.03079 D48 -0.00028 0.00005 0.00000 0.00006 0.00006 -0.00022 D49 -3.11001 0.00005 0.00000 0.00005 0.00005 -3.10996 D50 2.07882 0.00006 0.00000 0.00007 0.00007 2.07888 D51 -1.03091 0.00006 0.00000 0.00006 0.00006 -1.03085 D52 -2.09771 0.00006 0.00000 0.00006 0.00006 -2.09765 D53 1.07575 0.00005 0.00000 0.00005 0.00005 1.07580 D54 1.01959 0.00000 0.00000 0.00000 0.00000 1.01959 D55 3.11597 -0.00000 0.00000 -0.00000 -0.00000 3.11597 D56 -1.07340 -0.00000 0.00000 -0.00000 -0.00000 -1.07340 D57 -1.12116 0.00001 0.00000 0.00001 0.00001 -1.12115 D58 0.97522 0.00001 0.00000 0.00001 0.00001 0.97523 D59 3.06903 0.00001 0.00000 0.00001 0.00001 3.06904 D60 3.09083 0.00000 0.00000 0.00000 0.00000 3.09083 D61 -1.09597 -0.00000 0.00000 -0.00000 -0.00000 -1.09597 D62 0.99784 0.00000 0.00000 0.00000 0.00000 0.99784 D63 2.27369 0.00002 0.00000 0.00002 0.00002 2.27371 D64 -0.87218 0.00001 0.00000 0.00001 0.00001 -0.87216 D65 -1.86108 0.00002 0.00000 0.00002 0.00002 -1.86106 D66 1.27624 0.00002 0.00000 0.00002 0.00002 1.27626 D67 0.21964 0.00002 0.00000 0.00002 0.00002 0.21966 D68 -2.92623 0.00002 0.00000 0.00002 0.00002 -2.92621 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D71 3.11565 0.00000 0.00000 0.00000 0.00000 3.11565 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13392 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14238 -0.00000 0.00000 -0.00000 -0.00000 -0.14238 D76 2.99850 -0.00000 0.00000 -0.00000 -0.00000 2.99849 D77 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11728 -0.00001 0.00000 -0.00001 -0.00001 -3.11729 D102 0.02187 -0.00001 0.00000 -0.00001 -0.00001 0.02186 D103 -0.00587 -0.00001 0.00000 -0.00001 -0.00001 -0.00588 D104 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D105 0.00111 0.00002 0.00000 0.00003 0.00003 0.00113 D106 3.11708 0.00001 0.00000 0.00001 0.00001 3.11709 D107 -3.10971 0.00002 0.00000 0.00002 0.00002 -3.10969 D108 0.00626 0.00000 0.00000 0.00000 0.00000 0.00627 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D113 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13746 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D116 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D117 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D118 3.13347 -0.00001 0.00000 -0.00001 -0.00001 3.13346 D119 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 3.11435 -0.00001 0.00000 -0.00001 -0.00001 3.11434 D122 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D123 -0.02197 -0.00001 0.00000 -0.00001 -0.00001 -0.02198 D124 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031464 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.178729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898320 8.113711 6.741535 2 9 0 -1.866654 10.896413 2.949524 3 9 0 2.408575 9.392958 -0.037887 4 8 0 1.163346 8.352461 4.470921 5 7 0 1.093758 11.272116 4.968834 6 7 0 2.341263 11.029817 5.449610 7 7 0 2.327000 12.896040 4.145906 8 7 0 -0.469532 7.312677 6.523870 9 7 0 3.586829 3.982858 12.074876 10 6 0 3.031769 12.034524 4.926415 11 6 0 1.110799 12.376297 4.193925 12 6 0 0.001348 10.351421 5.194977 13 6 0 0.025854 9.147211 4.218310 14 6 0 -1.278821 8.307108 4.407570 15 6 0 -1.282175 7.082125 3.493899 16 6 0 -1.425117 7.885576 5.839886 17 6 0 -2.154929 7.389977 8.103582 18 6 0 -0.859939 7.027270 7.815326 19 6 0 2.824526 4.505097 11.346889 20 6 0 0.082321 6.382994 8.731317 21 6 0 -0.221603 6.220782 10.092758 22 6 0 0.670538 5.605812 10.952865 23 6 0 1.901770 5.136998 10.465868 24 6 0 2.218592 5.296224 9.108124 25 6 0 1.316563 5.912030 8.256722 26 6 0 0.141170 9.638423 2.784776 27 6 0 1.235369 9.278483 1.996208 28 6 0 1.340622 9.758285 0.699613 29 6 0 0.392511 10.598036 0.135247 30 6 0 -0.700059 10.968793 0.911897 31 6 0 -0.802949 10.488306 2.207168 32 1 0 4.088170 12.150807 5.126806 33 1 0 0.221606 12.759097 3.710885 34 1 0 1.001019 7.904931 5.321217 35 1 0 -2.128302 8.947385 4.151135 36 1 0 -2.707164 7.259404 9.023027 37 1 0 -1.162921 6.588280 10.488872 38 1 0 0.425968 5.487957 12.003005 39 1 0 3.168862 4.934201 8.730295 40 1 0 1.559534 6.029485 7.206306 41 1 0 1.998856 8.627241 2.402240 42 1 0 0.510136 10.952932 -0.881941 43 1 0 -1.469333 11.628754 0.527721 44 1 0 -0.930791 10.911430 5.095814 45 1 0 0.076648 9.986272 6.221843 46 1 0 -0.412002 6.453802 3.698289 47 1 0 -2.184141 6.486338 3.650090 48 1 0 -1.249932 7.383872 2.443820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815300 0.000000 3 F 8.704033 5.427945 0.000000 4 O 4.659380 4.238778 4.791929 0.000000 5 N 5.390240 3.603167 5.507017 2.962624 0.000000 6 N 6.134003 4.896407 5.726820 3.084406 1.358721 7 N 7.544001 4.797560 5.457322 4.701471 2.198915 8 N 2.566719 5.250816 7.461081 2.821709 4.532016 9 N 9.357651 12.681080 13.318278 9.098728 10.480674 10 C 7.337125 5.403513 5.657786 4.154042 2.083016 11 C 6.382241 3.550187 5.337862 4.033701 1.349070 12 C 3.975836 2.971281 5.839200 2.422877 1.446437 13 C 3.998198 2.872475 4.883950 1.410435 2.493777 14 C 2.847380 3.029183 5.876909 2.443409 3.838674 15 C 3.771370 3.897018 5.606702 2.923850 5.037511 16 C 1.742224 4.196938 7.177578 2.965162 4.309538 17 C 1.712189 6.240394 9.545734 5.013337 5.954126 18 C 2.547230 6.297601 8.829079 4.127331 5.471578 19 C 8.184274 11.548672 12.396666 8.052370 9.458736 20 C 3.979803 7.589373 9.558781 4.816471 6.251623 21 C 4.688144 8.694454 10.936660 6.169862 7.314421 22 C 6.063135 9.923773 11.754144 7.057092 8.251954 23 C 6.765525 10.191531 11.344555 6.842796 8.277073 24 C 6.302520 9.272525 10.023415 5.653122 7.355968 25 C 4.990835 7.946276 9.061452 4.506826 6.292088 26 C 5.217202 2.375087 3.628885 2.354065 2.889028 27 C 6.400173 3.626163 2.350971 2.643275 3.582057 28 C 7.561619 4.079713 1.348293 4.028713 4.536395 29 C 7.787457 3.621189 2.355144 4.943163 4.930486 30 C 6.853359 2.349065 3.612333 4.794176 4.446181 31 C 5.530801 1.359820 4.068655 3.681402 3.440734 32 H 8.229007 6.463281 6.091045 4.838617 3.124670 33 H 6.363835 2.900016 5.492451 4.569788 2.134057 34 H 4.155207 4.774667 5.737198 0.974493 3.386843 35 H 2.828094 2.304569 6.191098 3.360229 4.056436 36 H 2.443683 7.128937 10.621818 6.074314 6.854586 37 H 4.402395 8.711890 11.464487 6.688766 7.582990 38 H 6.754890 10.792267 12.812605 8.092058 9.131374 39 H 7.132682 9.711937 9.866083 5.817979 7.656619 40 H 4.942921 7.317509 8.031946 3.610473 5.719126 41 H 6.563196 4.515621 2.590061 2.247893 3.794993 42 H 8.820212 4.509151 2.598079 5.986841 5.888468 43 H 7.280730 2.561116 4.511858 5.763152 5.140050 44 H 3.795629 2.341501 6.309676 3.365148 2.060344 45 H 3.553450 3.913164 6.706275 2.629824 2.063477 46 H 4.265960 4.734284 5.527505 2.585263 5.205549 47 H 3.565870 4.476645 6.568308 3.919420 5.948729 48 H 4.660495 3.601948 4.855921 3.297152 5.194903 6 7 8 9 10 6 N 0.000000 7 N 2.276540 0.000000 8 N 4.782441 6.682010 0.000000 9 N 9.752191 11.995856 7.639073 0.000000 10 C 1.326637 1.359450 6.091536 10.781369 0.000000 11 C 2.214451 1.323474 5.793647 11.776670 2.084101 12 C 2.449543 3.603373 3.349873 10.037295 3.476839 13 C 3.228223 4.399344 2.987730 10.053692 4.227707 14 C 4.648011 5.841979 2.474382 10.057896 5.722239 15 C 5.704243 6.874072 3.145516 10.341462 6.722237 16 C 4.921808 6.484806 1.307360 8.900894 6.157275 17 C 6.364570 8.128199 2.311283 7.768361 7.652976 18 C 5.644882 7.619954 1.379033 6.869204 6.968773 19 C 8.808145 11.068406 6.480342 1.176353 9.897358 20 C 6.120898 8.275527 2.457981 5.405703 7.424036 21 C 7.159185 9.296209 3.740410 4.841616 8.430607 22 C 7.905503 10.110687 4.881510 3.521029 9.122601 23 C 7.751214 10.016260 5.088811 2.600072 8.918424 24 C 6.802490 9.077035 4.239158 3.521168 7.971990 25 C 5.926351 8.166774 2.855648 4.842945 7.177591 26 C 3.725282 4.152420 4.445546 11.408942 4.322439 27 C 4.026929 4.347364 5.222145 11.625513 4.405556 28 C 5.018023 4.763967 6.571121 12.953672 5.089902 29 C 5.676841 5.010833 7.235414 14.018523 5.655481 30 C 5.462985 4.830754 6.701833 13.848928 5.583788 31 C 4.548927 4.399144 5.369330 12.608040 4.948753 32 H 2.100596 2.149246 6.792050 10.735102 1.081509 33 H 3.241376 2.154225 6.168796 12.581870 3.146354 34 H 3.402595 5.296296 1.989890 8.226845 4.618804 35 H 5.098978 5.953286 3.324705 10.958784 6.062823 36 H 7.243752 8.994487 3.354940 7.724240 8.515830 37 H 7.576327 9.602115 4.089838 5.644799 8.842959 38 H 8.793609 10.964836 5.844008 3.501647 9.986283 39 H 6.971683 9.225847 4.874769 3.502281 8.056233 40 H 5.357275 7.556760 2.495878 5.656995 6.589830 41 H 3.895649 4.622845 4.980849 10.846744 4.364395 42 H 6.591470 5.688225 8.310069 15.030871 6.423821 43 H 6.253348 5.395315 7.455329 14.743178 6.306591 44 H 3.293255 3.931184 3.899119 10.822260 4.122126 45 H 2.610328 4.223783 2.745477 9.089574 3.821807 46 H 5.620276 7.014622 2.953791 9.605385 6.671754 47 H 6.660388 7.853694 3.446931 10.514206 7.721211 48 H 5.935013 6.787896 4.154625 11.301257 6.791525 11 12 13 14 15 11 C 0.000000 12 C 2.516568 0.000000 13 C 3.406567 1.550677 0.000000 14 C 4.723794 2.537333 1.563257 0.000000 15 C 5.851891 3.902486 2.549568 1.528198 0.000000 16 C 5.413561 2.920805 2.515264 1.500207 2.483872 17 C 7.128379 4.677570 4.789471 3.907582 4.701665 18 C 6.753551 4.319494 4.268174 3.664184 4.342352 19 C 10.773001 8.944040 8.955357 8.913298 9.229058 20 C 7.587185 5.316076 5.292572 4.924399 5.457213 21 C 8.629131 6.410940 6.567676 6.147506 6.738818 22 C 9.576877 7.491455 7.636188 7.344242 7.850399 23 C 9.610950 7.654025 7.657209 7.541135 7.907551 24 C 8.689304 6.766380 6.599127 6.587300 6.853053 25 C 7.637763 5.550880 5.333020 5.223829 5.550410 26 C 3.228287 2.517336 1.519739 2.534213 3.010553 27 C 3.800254 3.592509 2.533356 3.616544 3.661297 28 C 4.372302 4.727977 3.805687 4.766167 4.674284 29 C 4.488988 5.080816 4.348647 5.127811 5.142640 30 C 4.003996 4.383822 3.844149 4.431621 4.702317 31 C 3.342775 3.097197 2.555414 3.134621 3.672520 32 H 3.128234 4.465932 5.133163 6.640476 7.562971 33 H 1.081910 2.836890 3.652604 4.749406 5.876772 34 H 4.612586 2.645863 1.926295 2.488809 3.037940 35 H 4.717101 2.756144 2.164447 1.094227 2.151066 36 H 8.004978 5.616990 5.841106 4.943712 5.712554 37 H 8.848577 6.598642 6.876137 6.320604 7.013398 38 H 10.435514 8.377519 8.611138 8.279163 8.824058 39 H 8.955394 7.202631 6.927191 7.060052 7.200358 40 H 7.039732 5.015228 4.582631 4.590941 4.792215 41 H 4.249024 3.842163 2.731523 3.855775 3.787383 42 H 5.305768 6.127774 5.432101 6.178971 6.110933 43 H 4.544993 5.057446 4.691917 5.111053 5.431858 44 H 2.669707 1.091937 2.190354 2.716118 4.165714 45 H 3.300627 1.092454 2.172728 2.819304 4.209768 46 H 6.135187 4.195517 2.777876 2.165455 1.092596 47 H 6.770821 4.701266 3.505311 2.169927 1.092200 48 H 5.793120 4.235672 2.808169 2.170142 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429519 0.000000 18 C 2.226764 1.375372 0.000000 19 C 7.733963 6.605796 5.692853 0.000000 20 C 3.590333 2.532460 1.463552 4.229350 0.000000 21 C 4.723019 3.010248 2.498919 3.714205 1.404352 22 C 5.977596 4.391460 3.769225 2.450814 2.425961 23 C 6.326339 5.207025 4.269137 1.423719 2.805631 24 C 5.537395 4.951827 3.761010 2.450532 2.426253 25 C 4.153648 3.776114 2.485106 3.715177 1.403710 26 C 3.854792 6.214280 5.755586 10.337369 6.779574 27 C 4.877729 7.236062 6.581824 10.618185 7.421257 28 C 6.130152 8.523293 7.933113 11.965051 8.802510 29 C 6.572984 8.959657 8.561695 12.989977 9.578894 30 C 5.858073 8.163633 7.951006 12.770713 9.098626 31 C 4.511977 6.796704 6.590406 11.510510 7.758982 32 H 7.006926 8.396605 7.613315 9.936956 7.893478 33 H 5.567365 7.332881 7.132322 11.541761 8.116577 34 H 2.481034 4.238719 3.233270 7.154912 3.845657 35 H 2.115133 4.248302 4.326880 9.800169 5.695702 36 H 3.488284 1.080459 2.219160 6.601979 2.938438 37 H 4.833714 2.704886 2.726235 4.579910 2.163740 38 H 6.867250 5.048188 4.643241 2.673871 3.409270 39 H 6.178165 5.896300 4.631344 2.673810 3.409654 40 H 3.770984 4.056264 2.687067 4.590032 2.152391 41 H 4.908266 7.161708 6.327252 9.883347 6.983335 42 H 7.637856 10.026806 9.640041 14.016963 10.652797 43 H 6.498649 8.708096 8.640267 13.646908 9.860254 44 H 3.154963 4.790178 4.742095 9.706670 5.894914 45 H 2.610386 3.906613 3.488851 7.991258 4.391026 46 H 2.768179 4.829164 4.180849 8.530747 5.057740 47 H 2.707248 4.544338 4.404010 9.394295 5.564746 48 H 3.437392 5.731664 5.397438 10.205547 6.504558 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428041 1.403281 0.000000 25 C 2.415018 2.789320 2.413185 1.384831 0.000000 26 C 8.075796 9.124684 9.075335 7.947018 6.723820 27 C 8.776470 9.696868 9.451514 8.210022 7.108701 28 C 10.158034 11.082474 10.819007 9.559492 8.479632 29 C 10.894472 11.917234 11.782297 10.580941 9.421830 30 C 10.347017 11.465651 11.491636 10.386275 9.142433 31 C 8.985113 10.124086 10.205788 9.149350 7.876023 32 H 8.854379 9.405325 9.081819 8.144417 7.510028 33 H 9.147366 10.189078 10.322264 9.424045 8.291315 34 H 5.205648 6.091849 5.911026 4.756942 3.562080 35 H 6.809755 8.078561 8.404545 7.536458 6.159247 36 H 2.898461 4.226998 5.275288 5.303243 4.311962 37 H 1.085376 2.131222 3.391029 3.874339 3.404063 38 H 2.146024 1.084665 2.159619 3.410366 3.873968 39 H 3.873867 3.410645 2.158439 1.084817 2.147424 40 H 3.397153 3.873825 3.396822 2.142182 1.084530 41 H 8.358562 9.165514 8.787111 7.490850 6.489442 42 H 11.973835 12.987689 12.827100 11.606833 10.467865 43 H 11.058614 12.228594 12.339935 11.283840 10.008977 44 H 6.890180 8.063429 8.378839 7.586025 6.327396 45 H 5.408499 6.474852 6.697632 5.908900 4.719913 46 H 6.401545 7.383756 7.272388 6.125873 4.905178 47 H 6.740182 7.890187 8.060410 7.112704 5.814278 48 H 7.804903 8.902447 8.907015 7.797556 6.522504 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386524 0.000000 29 C 2.829140 2.432038 1.386580 0.000000 30 C 2.446473 2.789043 2.382178 1.390811 0.000000 31 C 1.395454 2.379689 2.720396 2.394582 1.385346 32 H 5.232207 5.117554 5.733518 6.401926 6.487662 33 H 3.256187 4.010300 4.396002 4.181456 3.448042 34 H 3.190277 3.605170 4.990940 5.875150 5.632320 35 H 2.737694 4.008443 4.960241 5.020607 4.076595 36 H 7.258685 8.306409 9.586877 9.987346 9.142126 37 H 8.387915 9.225742 10.589913 11.211381 10.541423 38 H 10.113516 10.731225 12.117713 12.921211 12.422567 39 H 8.163689 8.243732 9.544952 10.661239 10.607177 40 H 5.880996 6.148673 7.502594 8.499027 8.313970 41 H 2.149377 1.082539 2.147434 3.406411 3.871451 42 H 3.912657 3.407857 2.149000 1.083724 2.163949 43 H 3.413127 3.872421 3.379948 2.163996 1.083938 44 H 2.847901 4.119019 5.080910 5.143595 4.190667 45 H 3.455226 4.438421 5.669624 6.125412 5.455653 46 H 3.358916 3.686425 4.794096 5.524236 5.313389 47 H 4.011419 4.714282 5.642243 5.991605 5.458260 48 H 2.671033 3.156997 3.923145 4.284621 3.937106 31 32 33 34 35 31 C 0.000000 32 H 5.933906 0.000000 33 H 2.909874 4.162352 0.000000 34 H 4.430059 5.253166 5.173353 0.000000 35 H 2.812472 7.061046 4.499448 3.499779 0.000000 36 H 7.778674 9.234876 8.187989 5.279273 5.188420 37 H 9.161135 9.341703 9.270221 5.755073 6.831124 38 H 11.066713 10.251215 11.030435 7.128726 8.952307 39 H 9.443228 8.118477 9.752426 5.014638 8.070583 40 H 7.103082 6.941822 7.700369 2.717130 5.607882 41 H 3.369233 4.919757 4.684379 3.168255 4.493836 42 H 3.388608 7.095229 4.943635 6.928957 6.026228 43 H 2.136641 7.232563 3.777497 6.553404 4.555558 44 H 2.922268 5.169815 2.580682 3.580744 2.486749 45 H 4.140451 4.687923 3.743591 2.448993 3.198269 46 H 4.318970 7.399194 6.337062 2.595438 3.060834 47 H 4.472747 8.579557 6.718543 3.866565 2.512154 48 H 3.145363 7.643129 5.715236 3.690217 2.476092 36 37 38 39 40 36 H 0.000000 37 H 2.232441 0.000000 38 H 4.672772 2.455173 0.000000 39 H 6.326132 4.959124 4.305896 0.000000 40 H 4.797696 4.301076 4.958482 2.472272 0.000000 41 H 8.237259 8.918958 10.222708 7.419686 5.479086 42 H 11.049958 12.294092 13.996244 11.648564 9.526873 43 H 9.632947 11.168026 13.152326 11.559071 9.226556 44 H 5.649407 6.915821 8.886177 8.108260 5.872757 45 H 4.799173 5.593784 7.333396 6.432538 4.338696 46 H 5.854024 6.833299 8.402580 6.360257 4.046378 47 H 5.453406 6.915361 8.807986 7.541370 5.183675 48 H 6.739806 8.084764 9.888435 8.065135 5.692867 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954921 2.522336 0.000000 44 H 4.588648 6.149109 4.655326 0.000000 45 H 4.486782 7.182345 6.124608 1.771663 0.000000 46 H 3.495113 6.486218 6.160404 4.700283 4.368689 47 H 4.861900 6.910058 6.058431 4.821042 4.896389 48 H 3.478839 5.186204 4.662467 4.424770 4.775538 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772244 1.770142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402800 0.0701601 0.0646219 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8235880137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000494 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3492 3317. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2937 2730. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28979975 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005813 -0.000026895 0.000014788 2 9 0.000012476 0.000020853 0.000012351 3 9 -0.000003246 0.000000145 -0.000000458 4 8 -0.000063970 -0.000063901 0.000097908 5 7 -0.000126671 0.000163992 0.000062137 6 7 0.000033586 -0.000065963 -0.000119820 7 7 0.000002366 -0.000009512 -0.000009083 8 7 0.000011203 0.000018879 0.000000593 9 7 -0.010050523 0.006888033 -0.009596637 10 6 0.000002789 -0.000010374 -0.000017268 11 6 -0.000015699 0.000033457 0.000028963 12 6 0.000001311 -0.000046401 -0.000049024 13 6 0.000027294 -0.000012630 -0.000001059 14 6 -0.000044470 0.000023203 -0.000105382 15 6 -0.000012236 -0.000005980 0.000007563 16 6 0.000014962 0.000010170 0.000013272 17 6 -0.000016132 0.000004732 0.000000374 18 6 0.000025570 -0.000011513 0.000002615 19 6 0.009783948 -0.006700814 0.009333238 20 6 -0.000041627 0.000027973 -0.000037341 21 6 0.000031657 -0.000032323 0.000075443 22 6 -0.000193067 0.000078103 0.000065396 23 6 0.000336297 -0.000229897 0.000323154 24 6 0.000043026 0.000030350 -0.000218877 25 6 0.000074221 -0.000037418 0.000023161 26 6 0.000135751 0.000018572 0.000017795 27 6 -0.000034227 -0.000054075 -0.000020497 28 6 -0.000003595 -0.000002347 -0.000001683 29 6 -0.000003596 -0.000001831 -0.000000510 30 6 -0.000005296 -0.000003009 -0.000000414 31 6 0.000019749 0.000026305 0.000007086 32 1 -0.000000544 0.000001435 -0.000000010 33 1 -0.000007179 0.000001280 0.000011787 34 1 0.000004625 0.000008100 -0.000000555 35 1 0.000009060 0.000012887 -0.000005331 36 1 0.000000635 0.000002864 0.000003220 37 1 0.000009667 -0.000004696 0.000007120 38 1 0.000003898 0.000002018 -0.000007754 39 1 -0.000005954 0.000002509 -0.000000229 40 1 0.000007055 -0.000004163 0.000004214 41 1 0.000001157 0.000004134 0.000000203 42 1 -0.000004100 -0.000001495 -0.000000656 43 1 -0.000001358 0.000001532 0.000001515 44 1 -0.000078282 -0.000121478 0.000060247 45 1 0.000128713 0.000064676 0.000013546 46 1 -0.000003990 -0.000002599 0.000004073 47 1 -0.000003017 0.000002317 -0.000001792 48 1 0.000003578 0.000000794 0.000002617 ------------------------------------------------------------------- Cartesian Forces: Max 0.010050523 RMS 0.001804429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510913 RMS 0.000962876 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 Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317198 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56969 0.00000 0.00000 0.00001 0.00001 2.56969 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66534 0.00000 0.00000 0.00001 0.00001 2.66534 R6 1.84153 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56761 -0.00000 0.00000 -0.00000 -0.00000 2.56761 R8 2.54937 0.00000 0.00000 0.00000 0.00000 2.54938 R9 2.73337 -0.00000 0.00000 -0.00001 -0.00001 2.73336 R10 2.50698 0.00000 0.00000 0.00000 0.00000 2.50698 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50100 -0.00000 0.00000 -0.00000 -0.00000 2.50100 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R18 2.93035 0.00000 0.00000 0.00001 0.00001 2.93036 R19 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88788 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 -0.00000 0.00000 -0.00000 -0.00000 2.83498 R25 2.06779 0.00000 0.00000 0.00000 0.00000 2.06779 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63703 -0.00000 0.00000 -0.00001 -0.00001 2.63702 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85533 0.00000 0.00000 0.00000 0.00000 1.85533 A3 1.91517 0.00000 0.00000 0.00001 0.00001 1.91518 A4 2.12303 0.00001 0.00000 0.00003 0.00003 2.12306 A5 2.23996 -0.00002 0.00000 -0.00005 -0.00005 2.23990 A6 1.77551 -0.00000 0.00000 -0.00001 -0.00001 1.77550 A7 1.77900 0.00000 0.00000 0.00000 0.00000 1.77900 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02254 0.00000 0.00000 0.00000 0.00000 2.02254 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13609 -0.00001 0.00000 -0.00002 -0.00002 2.13607 A14 2.21444 0.00001 0.00000 0.00003 0.00003 2.21446 A15 1.96481 0.00001 0.00000 0.00002 0.00002 1.96483 A16 1.87976 -0.00001 0.00000 -0.00004 -0.00004 1.87972 A17 1.88353 0.00002 0.00000 0.00005 0.00005 1.88358 A18 1.93324 0.00000 0.00000 0.00000 0.00000 1.93325 A19 1.90855 -0.00001 0.00000 -0.00002 -0.00002 1.90853 A20 1.89191 -0.00000 0.00000 -0.00001 -0.00001 1.89190 A21 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A22 1.92685 0.00000 0.00000 0.00001 0.00001 1.92687 A23 1.86489 -0.00000 0.00000 -0.00001 -0.00001 1.86489 A24 1.90487 -0.00001 0.00000 -0.00002 -0.00002 1.90484 A25 1.92229 0.00001 0.00000 0.00004 0.00004 1.92233 A26 1.92968 -0.00001 0.00000 -0.00003 -0.00003 1.92965 A27 1.93931 0.00000 0.00000 0.00001 0.00001 1.93932 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88082 -0.00001 0.00000 -0.00002 -0.00002 1.88080 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90416 0.00000 0.00000 0.00001 0.00001 1.90417 A32 1.88857 -0.00000 0.00000 -0.00000 -0.00000 1.88857 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88844 0.00000 0.00000 0.00000 0.00000 1.88845 A39 1.98743 0.00000 0.00000 0.00002 0.00002 1.98745 A40 2.14096 -0.00001 0.00000 -0.00002 -0.00002 2.14094 A41 2.15478 0.00000 0.00000 0.00001 0.00001 2.15479 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10148 0.00000 0.00000 0.00001 0.00001 2.10149 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08859 -0.00000 0.00000 -0.00001 -0.00001 2.08858 A47 2.20323 -0.00001 0.00000 -0.00004 -0.00004 2.20319 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09757 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08072 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09174 -0.00001 0.00000 -0.00004 -0.00004 2.09170 A66 2.10481 0.00000 0.00000 0.00001 0.00001 2.10482 A67 2.13644 -0.00000 0.00000 -0.00001 -0.00001 2.13643 A68 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08985 0.00000 0.00000 0.00000 0.00000 2.08986 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A79 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A80 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A81 2.07836 -0.00000 0.00000 -0.00001 -0.00001 2.07835 A82 2.05379 0.00000 0.00000 0.00001 0.00001 2.05379 A83 2.15076 0.00000 0.00000 0.00001 0.00001 2.15077 A84 3.14151 -0.00001 0.00000 -0.00003 -0.00003 3.14148 A85 3.14176 -0.00000 0.00000 -0.00001 -0.00001 3.14175 D1 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 3.13763 -0.00000 0.00000 -0.00001 -0.00001 3.13762 D3 0.00471 -0.00000 0.00000 -0.00000 -0.00000 0.00471 D4 -3.12105 -0.00000 0.00000 -0.00001 -0.00001 -3.12106 D5 1.24367 -0.00001 0.00000 -0.00004 -0.00004 1.24363 D6 -0.85650 -0.00001 0.00000 -0.00002 -0.00002 -0.85652 D7 -2.95574 0.00000 0.00000 0.00001 0.00001 -2.95573 D8 0.00880 0.00001 0.00000 0.00002 0.00002 0.00882 D9 3.05124 -0.00004 0.00000 -0.00012 -0.00012 3.05111 D10 -0.01080 -0.00001 0.00000 -0.00002 -0.00002 -0.01082 D11 -3.13467 -0.00001 0.00000 -0.00003 -0.00003 -3.13470 D12 -3.04473 0.00004 0.00000 0.00013 0.00013 -3.04461 D13 0.11458 0.00004 0.00000 0.00012 0.00012 0.11470 D14 -1.40270 0.00010 0.00000 0.00031 0.00031 -1.40239 D15 2.74426 0.00010 0.00000 0.00032 0.00032 2.74459 D16 0.70513 0.00010 0.00000 0.00033 0.00033 0.70546 D17 1.61981 0.00005 0.00000 0.00015 0.00015 1.61996 D18 -0.51641 0.00005 0.00000 0.00016 0.00016 -0.51625 D19 -2.55555 0.00005 0.00000 0.00017 0.00017 -2.55538 D20 -0.00438 -0.00000 0.00000 -0.00001 -0.00001 -0.00439 D21 3.12762 -0.00000 0.00000 -0.00001 -0.00001 3.12761 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D24 0.00741 0.00000 0.00000 0.00001 0.00001 0.00743 D25 3.13030 0.00001 0.00000 0.00002 0.00002 3.13032 D26 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D27 3.14089 0.00000 0.00000 0.00001 0.00001 3.14091 D28 0.00846 0.00000 0.00000 0.00000 0.00000 0.00847 D29 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14123 D30 1.15385 0.00014 0.00000 0.00044 0.00044 1.15430 D31 -3.01586 0.00014 0.00000 0.00045 0.00045 -3.01541 D32 -0.89437 0.00013 0.00000 0.00042 0.00042 -0.89395 D33 -3.02354 0.00013 0.00000 0.00040 0.00040 -3.02313 D34 -0.91006 0.00013 0.00000 0.00041 0.00041 -0.90966 D35 1.21143 0.00012 0.00000 0.00038 0.00038 1.21181 D36 -0.93957 0.00012 0.00000 0.00038 0.00038 -0.93919 D37 1.17391 0.00012 0.00000 0.00039 0.00039 1.17429 D38 -2.98779 0.00011 0.00000 0.00036 0.00036 -2.98743 D39 -1.00546 0.00001 0.00000 0.00004 0.00004 -1.00542 D40 1.13368 0.00001 0.00000 0.00004 0.00004 1.13373 D41 -3.09068 0.00001 0.00000 0.00004 0.00004 -3.09065 D42 -3.11174 0.00001 0.00000 0.00004 0.00004 -3.11170 D43 -0.97260 0.00001 0.00000 0.00005 0.00005 -0.97256 D44 1.08622 0.00001 0.00000 0.00004 0.00004 1.08626 D45 1.05444 0.00001 0.00000 0.00002 0.00002 1.05446 D46 -3.08960 0.00001 0.00000 0.00003 0.00003 -3.08958 D47 -1.03079 0.00001 0.00000 0.00002 0.00002 -1.03077 D48 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1.27631 D67 0.21966 0.00002 0.00000 0.00007 0.00007 0.21973 D68 -2.92621 0.00002 0.00000 0.00005 0.00005 -2.92616 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D71 3.11565 0.00000 0.00000 0.00000 0.00000 3.11566 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00838 0.00000 0.00000 0.00000 0.00000 3.00839 D74 -0.13393 0.00000 0.00000 0.00000 0.00000 -0.13392 D75 -0.14238 0.00000 0.00000 0.00000 0.00000 -0.14238 D76 2.99849 0.00000 0.00000 0.00001 0.00001 2.99850 D77 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D82 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00280 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00276 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0.00000 -0.00002 -0.00002 -0.00589 D104 3.13328 -0.00000 0.00000 -0.00001 -0.00001 3.13327 D105 0.00113 0.00002 0.00000 0.00007 0.00007 0.00121 D106 3.11709 0.00001 0.00000 0.00003 0.00003 3.11712 D107 -3.10969 0.00002 0.00000 0.00005 0.00005 -3.10964 D108 0.00627 0.00000 0.00000 0.00001 0.00001 0.00628 D109 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14127 D110 0.00143 0.00000 0.00000 0.00001 0.00001 0.00144 D111 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D112 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D113 -3.13746 0.00000 0.00000 0.00001 0.00001 -3.13745 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D116 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D117 -0.00274 -0.00000 0.00000 -0.00001 -0.00001 -0.00275 D118 3.13346 -0.00001 0.00000 -0.00002 -0.00002 3.13344 D119 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D120 -0.00445 -0.00000 0.00000 -0.00001 -0.00001 -0.00446 D121 3.11434 -0.00001 0.00000 -0.00004 -0.00004 3.11430 D122 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D123 -0.02198 -0.00001 0.00000 -0.00003 -0.00003 -0.02201 D124 -3.13827 0.00000 0.00000 0.00001 0.00001 -3.13826 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031952 0.000006 NO RMS Displacement 0.003172 0.000004 NO Predicted change in Energy=-8.247905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897703 8.113204 6.742163 2 9 0 -1.866062 10.896471 2.950489 3 9 0 2.408330 9.392455 -0.037826 4 8 0 1.163891 8.352125 4.471243 5 7 0 1.093945 11.272057 4.969050 6 7 0 2.341828 11.029969 5.448948 7 7 0 2.326232 12.896446 4.145616 8 7 0 -0.468873 7.312287 6.524351 9 7 0 3.569921 3.994626 12.058385 10 6 0 3.031733 12.034955 4.925493 11 6 0 1.110196 12.376387 4.194333 12 6 0 0.001923 10.351008 5.195579 13 6 0 0.026360 9.146878 4.218805 14 6 0 -1.278301 8.306756 4.408140 15 6 0 -1.281734 7.081805 3.494429 16 6 0 -1.424500 7.885165 5.840448 17 6 0 -2.154262 7.389468 8.104135 18 6 0 -0.859256 7.026830 7.815795 19 6 0 2.824772 4.505092 11.346743 20 6 0 0.082997 6.382594 8.731708 21 6 0 -0.221008 6.220358 10.093231 22 6 0 0.670999 5.605478 10.953321 23 6 0 1.902464 5.136654 10.466170 24 6 0 2.219376 5.295936 9.108174 25 6 0 1.317322 5.911687 8.256969 26 6 0 0.141505 9.638150 2.785279 27 6 0 1.235504 9.278082 1.996492 28 6 0 1.340574 9.757912 0.699892 29 6 0 0.392475 10.597819 0.135736 30 6 0 -0.699886 10.968717 0.912613 31 6 0 -0.802592 10.488196 2.207884 32 1 0 4.088235 12.151470 5.125213 33 1 0 0.220576 12.759025 3.711949 34 1 0 1.001671 7.904550 5.321527 35 1 0 -2.127795 8.947056 4.151794 36 1 0 -2.706460 7.258840 9.023598 37 1 0 -1.162342 6.587821 10.489315 38 1 0 0.426414 5.487603 12.003441 39 1 0 3.169638 4.933975 8.730302 40 1 0 1.560229 6.029205 7.206551 41 1 0 1.998975 8.626716 2.402352 42 1 0 0.509955 10.952732 -0.881463 43 1 0 -1.469129 11.628817 0.528615 44 1 0 -0.930406 10.910773 5.096841 45 1 0 0.077721 9.985779 6.222379 46 1 0 -0.411556 6.453464 3.698737 47 1 0 -2.183697 6.486023 3.650661 48 1 0 -1.249559 7.383592 2.444361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815356 0.000000 3 F 8.703949 5.427939 0.000000 4 O 4.659475 4.238751 4.791932 0.000000 5 N 5.390319 3.602402 5.507206 2.962889 0.000000 6 N 6.134542 4.895555 5.726304 3.084525 1.358720 7 N 7.543935 4.796202 5.457644 4.701907 2.198912 8 N 2.566734 5.250810 7.461070 2.821778 4.532233 9 N 9.330330 12.654610 13.296773 9.074222 10.457061 10 C 7.337481 5.402331 5.657382 4.154325 2.083010 11 C 6.381960 3.549002 5.338555 4.034135 1.349072 12 C 3.975867 2.971082 5.839362 2.422884 1.446430 13 C 3.998245 2.872449 4.883953 1.410438 2.493791 14 C 2.847383 3.029329 5.876785 2.443428 3.838643 15 C 3.771328 3.897306 5.606470 2.923861 5.037517 16 C 1.742246 4.197000 7.177507 2.965222 4.309633 17 C 1.712152 6.240369 9.545718 5.013457 5.954335 18 C 2.547186 6.297538 8.829081 4.127416 5.471828 19 C 8.183358 11.547759 12.396296 8.051751 9.458465 20 C 3.979682 7.589230 9.558826 4.816528 6.251917 21 C 4.687986 8.694309 10.936816 6.170019 7.314779 22 C 6.062852 9.923539 11.754354 7.057220 8.252303 23 C 6.765329 10.191308 11.344676 6.842799 8.277391 24 C 6.302341 9.272211 10.023297 5.652917 7.356152 25 C 4.990766 7.946115 9.061438 4.506773 6.292366 26 C 5.217200 2.375077 3.628882 2.354062 2.888883 27 C 6.400135 3.626156 2.350969 2.643277 3.582188 28 C 7.561554 4.079708 1.348291 4.028715 4.536427 29 C 7.787391 3.621190 2.355143 4.943161 4.930271 30 C 6.853321 2.349069 3.612332 4.794170 4.445731 31 C 5.530801 1.359823 4.068647 3.681392 3.440251 32 H 8.229547 6.462051 6.090255 4.838852 3.124664 33 H 6.363137 2.898790 5.493712 4.570245 2.134045 34 H 4.155341 4.774653 5.737178 0.974485 3.387161 35 H 2.828088 2.304747 6.190939 3.360236 4.056248 36 H 2.443656 7.128905 10.621808 6.074441 6.854805 37 H 4.402206 8.711693 11.464570 6.688896 7.583286 38 H 6.754597 10.791999 12.812805 8.092179 9.131712 39 H 7.132518 9.711636 9.865987 5.817761 7.656813 40 H 4.942860 7.317364 8.031919 3.610394 5.719381 41 H 6.563163 4.515613 2.590058 2.247904 3.795372 42 H 8.820132 4.509155 2.598079 5.986839 5.888252 43 H 7.280696 2.561124 4.511858 5.763143 5.139463 44 H 3.795225 2.341471 6.310092 3.365136 2.060304 45 H 3.553851 3.913172 6.706262 2.629653 2.063506 46 H 4.265924 4.734531 5.527326 2.585287 5.205676 47 H 3.565797 4.476962 6.568028 3.919443 5.948715 48 H 4.660452 3.602300 4.855609 3.297127 5.194827 6 7 8 9 10 6 N 0.000000 7 N 2.276544 0.000000 8 N 4.783063 6.682351 0.000000 9 N 9.730823 11.975019 7.612113 0.000000 10 C 1.326639 1.359451 6.092140 10.761723 0.000000 11 C 2.214456 1.323472 5.793750 11.753615 2.084100 12 C 2.449559 3.603344 3.349792 10.011609 3.476833 13 C 3.228107 4.399321 2.987728 10.028038 4.227607 14 C 4.648064 5.841817 2.474367 10.031249 5.722194 15 C 5.704240 6.873974 3.145520 10.315550 6.722175 16 C 4.922224 6.484857 1.307339 8.873741 6.157589 17 C 6.365382 8.128438 2.311323 7.741273 7.653682 18 C 5.645709 7.620363 1.379027 6.841889 6.969573 19 C 8.808589 11.068857 6.479499 1.149894 9.898188 20 C 6.121840 8.276147 2.457909 5.378457 7.425059 21 C 7.160297 9.296919 3.740408 4.815273 8.431807 22 C 7.906636 10.111521 4.881422 3.495677 9.123921 23 C 7.752207 10.017153 5.088669 2.572895 8.919692 24 C 6.803239 9.077784 4.238926 3.495873 7.973025 25 C 5.927175 8.167495 2.855545 4.816647 7.178603 26 C 3.724743 4.152112 4.445543 11.383931 4.321875 27 C 4.026476 4.347525 5.222141 11.601987 4.405205 28 C 5.017387 4.763920 6.571111 12.930616 5.089269 29 C 5.675998 5.010213 7.235401 13.994566 5.654451 30 C 5.462061 4.829683 6.701824 13.823799 5.582567 31 C 4.548120 4.398183 5.369325 12.582436 4.947718 32 H 2.100597 2.149245 6.792828 10.717818 1.081509 33 H 3.241375 2.154237 6.168622 12.557698 3.146358 34 H 3.403014 5.296816 1.989990 8.201748 4.619333 35 H 5.098889 5.952821 3.324683 10.931821 6.062546 36 H 7.244636 8.994737 3.354980 7.697921 8.516607 37 H 7.577413 9.602677 4.089828 5.619693 8.844074 38 H 8.794772 10.965659 5.843923 3.480464 9.987634 39 H 6.972352 9.226679 4.874561 3.481199 8.057263 40 H 5.357957 7.557452 2.495786 5.631933 6.590719 41 H 3.895500 4.623490 4.980850 10.824190 4.364507 42 H 6.590586 5.687566 8.310055 15.007274 6.422718 43 H 6.252334 5.393917 7.455319 14.717625 6.305176 44 H 3.293282 3.931083 3.898705 10.795792 4.122097 45 H 2.610500 4.223829 2.745453 9.063572 3.821939 46 H 5.620388 7.014784 2.953803 9.580279 6.671897 47 H 6.660455 7.853532 3.446945 10.488136 7.721175 48 H 5.934785 6.787643 4.154621 11.275723 6.791219 11 12 13 14 15 11 C 0.000000 12 C 2.516530 0.000000 13 C 3.406615 1.550682 0.000000 14 C 4.723613 2.537321 1.563263 0.000000 15 C 5.851820 3.902484 2.549580 1.528197 0.000000 16 C 5.413451 2.920774 2.515281 1.500206 2.483863 17 C 7.128295 4.677558 4.789509 3.907570 4.701633 18 C 6.753628 4.319412 4.268168 3.664140 4.342317 19 C 10.772837 8.943156 8.954596 8.912467 9.228309 20 C 7.587388 5.315928 5.292520 4.924304 5.457149 21 C 8.629356 6.410847 6.567693 6.147454 6.738800 22 C 9.577161 7.491282 7.636150 7.344118 7.850337 23 C 9.611314 7.653801 7.657103 7.540991 7.907459 24 C 8.689586 6.766037 6.598864 6.587040 6.852827 25 C 7.638079 5.550672 5.332899 5.223705 5.550320 26 C 3.228271 2.517378 1.519738 2.534193 3.010549 27 C 3.800749 3.592638 2.533361 3.616453 3.661139 28 C 4.372712 4.728103 3.805689 4.766074 4.674129 29 C 4.488946 5.080891 4.348646 5.127757 5.142582 30 C 4.003451 4.383822 3.844143 4.431626 4.702383 31 C 3.342155 3.097157 2.555406 3.134662 3.672639 32 H 3.128233 4.465934 5.133028 6.640461 7.562905 33 H 1.081911 2.836814 3.652701 4.749106 5.876655 34 H 4.612989 2.645849 1.926293 2.488838 3.037949 35 H 4.716642 2.756133 2.164441 1.094229 2.151071 36 H 8.004870 5.616990 5.841150 4.943705 5.712521 37 H 8.848656 6.598540 6.876124 6.320512 7.013324 38 H 10.435759 8.377344 8.611091 8.279026 8.823975 39 H 8.955769 7.202286 6.926929 7.059808 7.200156 40 H 7.040078 5.015008 4.582495 4.590816 4.792137 41 H 4.249842 3.842332 2.731534 3.855657 3.787141 42 H 5.305731 6.127855 5.432099 6.178911 6.110864 43 H 4.544146 5.057404 4.691909 5.111088 5.431988 44 H 2.669570 1.091936 2.190360 2.715925 4.165592 45 H 3.300603 1.092454 2.172718 2.819464 4.209857 46 H 6.135337 4.195515 2.777898 2.165454 1.092595 47 H 6.770650 4.701257 3.505323 2.169928 1.092200 48 H 5.792999 4.235678 2.808166 2.170135 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429516 0.000000 18 C 2.226710 1.375386 0.000000 19 C 7.733078 6.604916 5.691996 0.000000 20 C 3.590216 2.532385 1.463482 4.228564 0.000000 21 C 4.722938 3.010115 2.498894 3.713517 1.404452 22 C 5.977421 4.391194 3.769084 2.450381 2.425947 23 C 6.326161 5.206862 4.268999 1.423001 2.805563 24 C 5.537145 4.951735 3.760879 2.450129 2.426245 25 C 4.153526 3.776121 2.485090 3.714515 1.403812 26 C 3.854787 6.214286 5.755572 10.336676 6.779534 27 C 4.877687 7.236068 6.581827 10.617646 7.421270 28 C 6.130100 8.523275 7.933104 11.964548 8.802519 29 C 6.572946 8.959619 8.561665 12.989383 9.578864 30 C 5.858064 8.163592 7.950962 12.769994 9.098554 31 C 4.511990 6.796683 6.590366 11.509737 7.758899 32 H 7.007365 8.397584 7.614384 9.938354 7.894851 33 H 5.566982 7.332346 7.132016 11.541201 8.116390 34 H 2.481121 4.238884 3.233391 7.154247 3.845731 35 H 2.115133 4.248268 4.326819 9.799299 5.695584 36 H 3.488288 1.080462 2.219184 6.601111 2.938381 37 H 4.833611 2.704742 2.726224 4.579304 2.163833 38 H 6.867071 5.047927 4.643118 2.673705 3.409279 39 H 6.177934 5.896222 4.631236 2.673694 3.409669 40 H 3.770866 4.056281 2.687070 4.589465 2.152487 41 H 4.908215 7.161738 6.327281 9.882907 6.983394 42 H 7.637811 10.026758 9.640007 14.016400 10.652770 43 H 6.498653 8.708042 8.640210 13.646133 9.860156 44 H 3.154582 4.789700 4.741602 9.705431 5.894375 45 H 2.610578 3.906864 3.488879 7.990202 4.390866 46 H 2.768166 4.829147 4.180832 8.530063 5.057707 47 H 2.707239 4.544284 4.403971 9.393537 5.564678 48 H 3.437380 5.731629 5.397400 10.204820 6.504493 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789332 2.428550 1.403552 0.000000 25 C 2.415285 2.789590 2.413222 1.384703 0.000000 26 C 8.075821 9.124676 9.075270 7.946784 6.723724 27 C 8.776576 9.696983 9.451545 8.209842 7.108648 28 C 10.158132 11.082592 10.819054 9.559327 8.479587 29 C 10.894505 11.917264 11.782285 10.580745 9.421761 30 C 10.346980 11.465578 11.491546 10.386037 9.142332 31 C 8.985064 10.123985 10.205666 9.149090 7.875906 32 H 8.856008 9.407144 9.083560 8.145856 7.511375 33 H 9.147126 10.188895 10.322247 9.424020 8.291326 34 H 5.205825 6.091977 5.911009 4.756718 3.562016 35 H 6.809654 8.078376 8.404374 7.536198 6.159120 36 H 2.898281 4.226662 5.275118 5.303207 4.312003 37 H 1.085366 2.131066 3.391085 3.874601 3.404301 38 H 2.145923 1.084651 2.159882 3.410868 3.874225 39 H 3.874124 3.411147 2.158714 1.084804 2.147333 40 H 3.397392 3.874089 3.396894 2.142038 1.084524 41 H 8.358738 9.165722 8.787206 7.490708 6.489419 42 H 11.973871 12.987731 12.827105 11.606649 10.467803 43 H 11.058531 12.228461 12.339806 11.283585 10.008863 44 H 6.889641 8.062817 8.378263 7.585402 6.326891 45 H 5.408431 6.474630 6.697273 5.908395 4.719576 46 H 6.401578 7.383766 7.272333 6.125657 4.905101 47 H 6.740136 7.890088 8.060315 7.112510 5.814212 48 H 7.804886 8.902395 8.906930 7.797321 6.522407 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386524 0.000000 29 C 2.829139 2.432039 1.386581 0.000000 30 C 2.446472 2.789045 2.382178 1.390811 0.000000 31 C 1.395450 2.379684 2.720389 2.394577 1.385344 32 H 5.231514 5.116964 5.732559 6.400574 6.486217 33 H 3.256505 4.011213 4.396995 4.182064 3.448004 34 H 3.190268 3.605152 4.990923 5.875137 5.632312 35 H 2.737645 4.008327 4.960111 5.020508 4.076559 36 H 7.258694 8.306421 9.586862 9.987305 9.142079 37 H 8.387890 9.225791 10.589942 11.211340 10.541316 38 H 10.113492 10.731327 12.117815 12.921218 12.422465 39 H 8.163464 8.243563 9.544806 10.661065 10.606959 40 H 5.880893 6.148606 7.502540 8.498959 8.313877 41 H 2.149379 1.082538 2.147433 3.406412 3.871452 42 H 3.912656 3.407858 2.149001 1.083724 2.163949 43 H 3.413126 3.872423 3.379949 2.163997 1.083938 44 H 2.848137 4.119346 5.081300 5.143979 4.190975 45 H 3.455224 4.438403 5.669620 6.125429 5.455681 46 H 3.358945 3.686314 4.793997 5.524230 5.313486 47 H 4.011403 4.714107 5.642054 5.991513 5.458310 48 H 2.671014 3.156773 3.922927 4.284539 3.937196 31 32 33 34 35 31 C 0.000000 32 H 5.932746 0.000000 33 H 2.909596 4.162358 0.000000 34 H 4.430052 5.253737 5.173662 0.000000 35 H 2.812483 7.060797 4.498824 3.499808 0.000000 36 H 7.778650 9.235969 8.187380 5.279442 5.188391 37 H 9.161028 9.343251 9.269785 5.755238 6.830978 38 H 11.066585 10.253101 11.030176 7.128852 8.952103 39 H 9.442982 8.119896 9.752550 5.014393 8.070337 40 H 7.102970 6.942975 7.700479 2.717024 5.607755 41 H 3.369229 4.919641 4.685480 3.168236 4.493706 42 H 3.388604 7.093744 4.944276 6.928945 6.026121 43 H 2.136640 7.230918 3.777047 6.553398 4.555558 44 H 2.922496 5.169806 2.580450 3.580613 2.486572 45 H 4.140476 4.688093 3.743469 2.448824 3.198526 46 H 4.319099 7.399339 6.337181 2.595439 3.060839 47 H 4.472856 8.579553 6.718246 3.866598 2.512159 48 H 3.145515 7.642753 5.715186 3.690192 2.476094 36 37 38 39 40 36 H 0.000000 37 H 2.232240 0.000000 38 H 4.672435 2.455036 0.000000 39 H 6.326100 4.959373 4.306416 0.000000 40 H 4.797739 4.301278 4.958732 2.472153 0.000000 41 H 8.237299 8.919080 10.222909 7.419550 5.479040 42 H 11.049904 12.294048 13.996262 11.648406 9.526812 43 H 9.632882 11.167869 13.152156 11.558837 9.226456 44 H 5.648929 6.915235 8.885542 8.107682 5.872295 45 H 4.799447 5.593802 7.333202 6.431979 4.338306 46 H 5.854003 6.833277 8.402570 6.360066 4.046318 47 H 5.453346 6.915253 8.807863 7.541206 5.183630 48 H 6.739769 8.084686 9.888360 8.064922 5.692778 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954922 2.522337 0.000000 44 H 4.588950 6.149514 4.655588 0.000000 45 H 4.486745 7.182367 6.124644 1.771657 0.000000 46 H 3.494896 6.486203 6.160553 4.700160 4.368685 47 H 4.861644 6.909949 6.058557 4.820850 4.896533 48 H 3.478519 5.186111 4.662642 4.424762 4.775612 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772244 1.770142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404474 0.0702068 0.0646738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7105778247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000603 0.000212 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3520 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2436 1401. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905429 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006747 0.000005222 -0.000062702 2 9 0.000011879 0.000023273 0.000011010 3 9 -0.000000575 -0.000000538 -0.000002677 4 8 -0.000056624 -0.000057601 0.000087655 5 7 -0.000126247 0.000165862 0.000060301 6 7 0.000031362 -0.000064998 -0.000120932 7 7 0.000006510 -0.000007845 -0.000009082 8 7 -0.000000531 0.000025482 0.000024745 9 7 0.030546379 -0.020924430 0.029148983 10 6 0.000003522 -0.000008123 -0.000018777 11 6 -0.000016346 0.000031060 0.000031853 12 6 -0.000001788 -0.000049986 -0.000048187 13 6 0.000017526 -0.000019587 -0.000001578 14 6 -0.000042786 0.000017932 -0.000101977 15 6 -0.000009907 0.000003146 0.000003543 16 6 -0.000053413 0.000045167 -0.000010608 17 6 0.000051394 -0.000024361 0.000001072 18 6 -0.000075971 0.000025024 -0.000009577 19 6 -0.029710724 0.020357180 -0.028359797 20 6 0.000133455 -0.000082553 0.000115462 21 6 -0.000087929 0.000096993 -0.000228563 22 6 0.000598520 -0.000235484 -0.000198566 23 6 -0.001011688 0.000698299 -0.000984908 24 6 -0.000122964 -0.000091702 0.000661375 25 6 -0.000219634 0.000117182 -0.000071074 26 6 0.000140725 0.000020344 0.000021954 27 6 -0.000035688 -0.000053372 -0.000022555 28 6 -0.000006578 -0.000001462 -0.000000575 29 6 -0.000002212 -0.000002360 -0.000001479 30 6 -0.000006535 -0.000002577 -0.000000137 31 6 0.000020698 0.000025901 0.000006926 32 1 -0.000000253 0.000001689 -0.000000131 33 1 -0.000007009 0.000000953 0.000011614 34 1 -0.000007702 -0.000000002 0.000013834 35 1 0.000009183 0.000013181 -0.000007961 36 1 0.000007559 -0.000000022 -0.000000669 37 1 -0.000018701 0.000014968 -0.000017551 38 1 0.000001731 -0.000004774 0.000023913 39 1 0.000023599 -0.000009078 -0.000005470 40 1 -0.000017992 0.000011468 -0.000015031 41 1 0.000001102 0.000003862 0.000001373 42 1 -0.000004024 -0.000001486 -0.000000896 43 1 -0.000001447 0.000001746 0.000001227 44 1 -0.000078815 -0.000122859 0.000061231 45 1 0.000128565 0.000062384 0.000012379 46 1 -0.000003327 -0.000003303 0.000004227 47 1 -0.000003904 0.000002726 -0.000000298 48 1 0.000004349 -0.000002540 -0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.030546379 RMS 0.005480879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121811 RMS 0.002924069 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 -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315065 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29233 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56969 0.00000 0.00000 0.00000 0.00000 2.56970 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66534 -0.00000 0.00000 -0.00000 -0.00000 2.66534 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56761 -0.00000 0.00000 -0.00000 -0.00000 2.56761 R8 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R9 2.73336 0.00000 0.00000 0.00000 0.00000 2.73336 R10 2.50698 0.00000 0.00000 0.00000 0.00000 2.50699 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50100 0.00000 0.00000 0.00000 0.00000 2.50100 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04451 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93036 -0.00000 0.00000 -0.00000 -0.00000 2.93036 R19 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 0.00000 0.00000 0.00000 0.00000 2.83498 R25 2.06779 0.00000 0.00000 0.00000 0.00000 2.06780 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56001 A2 1.85533 -0.00001 0.00000 -0.00002 -0.00002 1.85532 A3 1.91518 -0.00000 0.00000 -0.00000 -0.00000 1.91518 A4 2.12306 0.00001 0.00000 0.00001 0.00001 2.12308 A5 2.23990 -0.00002 0.00000 -0.00002 -0.00002 2.23988 A6 1.77550 0.00000 0.00000 0.00000 0.00000 1.77550 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77900 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02254 0.00000 0.00000 0.00000 0.00000 2.02254 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13607 -0.00001 0.00000 -0.00001 -0.00001 2.13606 A14 2.21446 0.00001 0.00000 0.00001 0.00001 2.21447 A15 1.96483 0.00001 0.00000 0.00001 0.00001 1.96484 A16 1.87972 -0.00002 0.00000 -0.00002 -0.00002 1.87970 A17 1.88358 0.00002 0.00000 0.00002 0.00002 1.88359 A18 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A19 1.90853 -0.00001 0.00000 -0.00001 -0.00001 1.90852 A20 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A21 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A22 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92686 A23 1.86489 -0.00000 0.00000 -0.00000 -0.00000 1.86489 A24 1.90484 -0.00001 0.00000 -0.00001 -0.00001 1.90483 A25 1.92233 0.00001 0.00000 0.00001 0.00001 1.92235 A26 1.92965 0.00000 0.00000 0.00000 0.00000 1.92965 A27 1.93932 0.00001 0.00000 0.00001 0.00001 1.93932 A28 1.92622 -0.00002 0.00000 -0.00002 -0.00002 1.92621 A29 1.88080 0.00000 0.00000 0.00000 0.00000 1.88080 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A32 1.88857 0.00001 0.00000 0.00001 0.00001 1.88858 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88845 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14094 0.00002 0.00000 0.00002 0.00002 2.14097 A41 2.15479 -0.00001 0.00000 -0.00001 -0.00001 2.15478 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A79 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A80 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05379 -0.00000 0.00000 -0.00000 -0.00000 2.05379 A83 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D2 3.13762 -0.00000 0.00000 -0.00001 -0.00001 3.13761 D3 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D4 -3.12106 0.00000 0.00000 0.00000 0.00000 -3.12106 D5 1.24363 -0.00001 0.00000 -0.00001 -0.00001 1.24362 D6 -0.85652 0.00000 0.00000 0.00000 0.00000 -0.85652 D7 -2.95573 0.00000 0.00000 0.00000 0.00000 -2.95572 D8 0.00882 0.00001 0.00000 0.00001 0.00001 0.00882 D9 3.05111 -0.00004 0.00000 -0.00004 -0.00004 3.05107 D10 -0.01082 -0.00001 0.00000 -0.00001 -0.00001 -0.01083 D11 -3.13470 -0.00001 0.00000 -0.00001 -0.00001 -3.13471 D12 -3.04461 0.00004 0.00000 0.00004 0.00004 -3.04457 D13 0.11470 0.00004 0.00000 0.00004 0.00004 0.11473 D14 -1.40239 0.00010 0.00000 0.00010 0.00010 -1.40229 D15 2.74459 0.00010 0.00000 0.00011 0.00011 2.74469 D16 0.70546 0.00010 0.00000 0.00011 0.00011 0.70557 D17 1.61996 0.00005 0.00000 0.00005 0.00005 1.62001 D18 -0.51625 0.00005 0.00000 0.00005 0.00005 -0.51620 D19 -2.55538 0.00005 0.00000 0.00006 0.00006 -2.55533 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.12761 -0.00000 0.00000 -0.00000 -0.00000 3.12760 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13354 D24 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D25 3.13032 0.00001 0.00000 0.00001 0.00001 3.13033 D26 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D27 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D28 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D29 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D30 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0.00001 D49 -3.10980 0.00005 0.00000 0.00005 0.00005 -3.10975 D50 2.07909 0.00006 0.00000 0.00007 0.00007 2.07915 D51 -1.03067 0.00006 0.00000 0.00006 0.00006 -1.03061 D52 -2.09747 0.00006 0.00000 0.00006 0.00006 -2.09740 D53 1.07596 0.00005 0.00000 0.00005 0.00005 1.07602 D54 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D55 3.11599 -0.00000 0.00000 -0.00000 -0.00000 3.11599 D56 -1.07338 -0.00000 0.00000 -0.00000 -0.00000 -1.07338 D57 -1.12115 0.00001 0.00000 0.00001 0.00001 -1.12114 D58 0.97523 0.00001 0.00000 0.00001 0.00001 0.97524 D59 3.06905 0.00001 0.00000 0.00001 0.00001 3.06906 D60 3.09084 0.00000 0.00000 0.00000 0.00000 3.09084 D61 -1.09597 -0.00000 0.00000 -0.00000 -0.00000 -1.09597 D62 0.99785 0.00000 0.00000 0.00000 0.00000 0.99785 D63 2.27377 0.00002 0.00000 0.00002 0.00002 2.27378 D64 -0.87212 0.00001 0.00000 0.00001 0.00001 -0.87211 D65 -1.86099 0.00002 0.00000 0.00002 0.00002 -1.86097 D66 1.27631 0.00002 0.00000 0.00002 0.00002 1.27633 D67 0.21973 0.00002 0.00000 0.00002 0.00002 0.21975 D68 -2.92616 0.00002 0.00000 0.00002 0.00002 -2.92614 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D71 3.11566 0.00000 0.00000 0.00000 0.00000 3.11566 D72 -0.01721 0.00000 0.00000 0.00000 0.00000 -0.01721 D73 3.00839 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13392 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14238 -0.00000 0.00000 -0.00000 -0.00000 -0.14238 D76 2.99850 -0.00000 0.00000 -0.00000 -0.00000 2.99850 D77 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11733 -0.00001 0.00000 -0.00001 -0.00001 -3.11734 D102 0.02183 -0.00001 0.00000 -0.00001 -0.00001 0.02182 D103 -0.00589 -0.00001 0.00000 -0.00001 -0.00001 -0.00590 D104 3.13327 -0.00000 0.00000 -0.00000 -0.00000 3.13327 D105 0.00121 0.00002 0.00000 0.00003 0.00003 0.00123 D106 3.11712 0.00001 0.00000 0.00001 0.00001 3.11714 D107 -3.10964 0.00002 0.00000 0.00002 0.00002 -3.10962 D108 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D109 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D110 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D111 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D112 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D113 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D116 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D117 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D118 3.13344 -0.00001 0.00000 -0.00001 -0.00001 3.13343 D119 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D120 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D121 3.11430 -0.00001 0.00000 -0.00001 -0.00001 3.11428 D122 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D123 -0.02201 -0.00001 0.00000 -0.00001 -0.00001 -0.02202 D124 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031466 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.169404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898266 8.113719 6.741524 2 9 0 -1.865948 10.897035 2.949947 3 9 0 2.408472 9.392344 -0.037993 4 8 0 1.163523 8.352272 4.470985 5 7 0 1.093665 11.272321 4.968703 6 7 0 2.341583 11.030201 5.448491 7 7 0 2.325900 12.896745 4.145255 8 7 0 -0.469486 7.312636 6.523940 9 7 0 3.586556 3.982572 12.075036 10 6 0 3.031454 12.035211 4.925035 11 6 0 1.109865 12.376688 4.194037 12 6 0 0.001654 10.351255 5.195217 13 6 0 0.026094 9.147135 4.218431 14 6 0 -1.278658 8.307136 4.407632 15 6 0 -1.282116 7.082178 3.493930 16 6 0 -1.425028 7.885580 5.839934 17 6 0 -2.154951 7.389925 8.103581 18 6 0 -0.859956 7.027196 7.815370 19 6 0 2.824297 4.504847 11.347028 20 6 0 0.082249 6.382873 8.731385 21 6 0 -0.221741 6.220627 10.092807 22 6 0 0.670349 5.605615 10.952937 23 6 0 1.901593 5.136791 10.465983 24 6 0 2.218480 5.296049 9.108258 25 6 0 1.316503 5.911898 8.256833 26 6 0 0.141436 9.638396 2.784916 27 6 0 1.235451 9.278163 1.996226 28 6 0 1.340704 9.757965 0.699630 29 6 0 0.392779 10.598007 0.135385 30 6 0 -0.699593 10.969076 0.912165 31 6 0 -0.802483 10.488579 2.207432 32 1 0 4.087972 12.151712 5.124682 33 1 0 0.220207 12.759345 3.711738 34 1 0 1.001157 7.904713 5.321258 35 1 0 -2.128068 8.947512 4.151192 36 1 0 -2.707228 7.259339 9.022998 37 1 0 -1.163069 6.588133 10.488889 38 1 0 0.425728 5.487735 12.003062 39 1 0 3.168760 4.934017 8.730462 40 1 0 1.559525 6.029378 7.206431 41 1 0 1.998791 8.626686 2.402157 42 1 0 0.510400 10.952894 -0.881807 43 1 0 -1.468702 11.629292 0.528098 44 1 0 -0.930673 10.911024 5.096479 45 1 0 0.077435 9.986006 6.222011 46 1 0 -0.412018 6.453756 3.698332 47 1 0 -2.184152 6.486484 3.650077 48 1 0 -1.249805 7.383948 2.443859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815453 0.000000 3 F 8.703919 5.427941 0.000000 4 O 4.659440 4.238757 4.791924 0.000000 5 N 5.390286 3.602155 5.507271 2.962986 0.000000 6 N 6.134641 4.895281 5.726129 3.084582 1.358719 7 N 7.543863 4.795747 5.457766 4.702069 2.198914 8 N 2.566720 5.250852 7.461019 2.821735 4.532253 9 N 9.357651 12.680964 13.318371 9.098734 10.481170 10 C 7.337528 5.401941 5.657252 4.154440 2.083011 11 C 6.381826 3.548605 5.338798 4.034290 1.349072 12 C 3.975823 2.971035 5.839415 2.422888 1.446430 13 C 3.998228 2.872460 4.883953 1.410437 2.493799 14 C 2.847384 3.029411 5.876750 2.443420 3.838626 15 C 3.771325 3.897423 5.606406 2.923855 5.037519 16 C 1.742224 4.197058 7.177471 2.965201 4.309626 17 C 1.712189 6.240455 9.545665 5.013395 5.954323 18 C 2.547230 6.297619 8.829035 4.127373 5.471859 19 C 8.184274 11.548568 12.396743 8.052380 9.459219 20 C 3.979804 7.589344 9.558777 4.816502 6.251995 21 C 4.688143 8.694404 10.936678 6.169907 7.314804 22 C 6.063134 9.923698 11.754188 7.057128 8.252382 23 C 6.765526 10.191446 11.344609 6.842811 8.277534 24 C 6.302522 9.272453 10.023454 5.653117 7.356423 25 C 4.990837 7.946233 9.061459 4.506825 6.292503 26 C 5.217200 2.375078 3.628885 2.354061 2.888837 27 C 6.400110 3.626155 2.350970 2.643271 3.582233 28 C 7.561541 4.079709 1.348293 4.028708 4.536440 29 C 7.787409 3.621191 2.355143 4.943157 4.930204 30 C 6.853368 2.349070 3.612333 4.794169 4.445585 31 C 5.530846 1.359824 4.068648 3.681393 3.440094 32 H 8.229647 6.461645 6.089996 4.838953 3.124665 33 H 6.362886 2.898373 5.494149 4.570403 2.134041 34 H 4.155279 4.774662 5.737173 0.974493 3.387276 35 H 2.828116 2.304851 6.190908 3.360231 4.056185 36 H 2.443682 7.128992 10.621754 6.074376 6.854789 37 H 4.402393 8.711850 11.464500 6.688826 7.583333 38 H 6.754887 10.792182 12.812660 8.092101 9.131801 39 H 7.132684 9.711859 9.866130 5.817954 7.657085 40 H 4.942925 7.317486 8.031932 3.610446 5.719519 41 H 6.563110 4.515613 2.590059 2.247893 3.795497 42 H 8.820153 4.509156 2.598079 5.986834 5.888183 43 H 7.280767 2.561124 4.511859 5.763143 5.139273 44 H 3.795064 2.341481 6.310235 3.365131 2.060293 45 H 3.553892 3.913197 6.706252 2.629593 2.063519 46 H 4.265903 4.734630 5.527259 2.585283 5.205718 47 H 3.565795 4.477096 6.567958 3.919436 5.948705 48 H 4.660463 3.602434 4.855536 3.297126 5.194818 6 7 8 9 10 6 N 0.000000 7 N 2.276545 0.000000 8 N 4.783199 6.682410 0.000000 9 N 9.753467 11.997215 7.639075 0.000000 10 C 1.326640 1.359450 6.092274 10.783119 0.000000 11 C 2.214455 1.323473 5.793740 11.777322 2.084099 12 C 2.449568 3.603340 3.349730 10.037110 3.476837 13 C 3.228076 4.399323 2.987701 10.053648 4.227584 14 C 4.648077 5.841763 2.474379 10.057895 5.722178 15 C 5.704243 6.873951 3.145544 10.341514 6.722164 16 C 4.922319 6.484842 1.307360 8.900896 6.157655 17 C 6.365526 8.128434 2.311283 7.768360 7.653799 18 C 5.645885 7.620435 1.379033 6.869204 6.969744 19 C 8.809426 11.069683 6.480344 1.176353 9.899055 20 C 6.122061 8.276296 2.457983 5.405703 7.425297 21 C 7.160468 9.297011 3.740411 4.841616 8.431995 22 C 7.906837 10.111674 4.881512 3.521028 9.124151 23 C 7.752489 10.017411 5.088813 2.600072 8.920027 24 C 6.803642 9.078189 4.239160 3.521168 7.973493 25 C 5.927444 8.167744 2.855650 4.842945 7.178921 26 C 3.724567 4.152017 4.445524 11.408923 4.321694 27 C 4.026326 4.347591 5.222098 11.625549 4.405096 28 C 5.017173 4.763915 6.571074 12.953721 5.089061 29 C 5.675714 5.010012 7.235386 14.018540 5.654106 30 C 5.461753 4.829326 6.701830 13.848899 5.582158 31 C 4.547853 4.397863 5.369334 12.607990 4.947374 32 H 2.100599 2.149244 6.793012 10.737490 1.081509 33 H 3.241371 2.154242 6.168533 12.582083 3.146358 34 H 3.403175 5.297010 1.989923 8.226846 4.619536 35 H 5.098859 5.952673 3.324703 10.958781 6.062458 36 H 7.244791 8.994726 3.354940 7.724239 8.516732 37 H 7.577610 9.602770 4.089839 5.644798 8.844273 38 H 8.794988 10.965820 5.844009 3.501647 9.987878 39 H 6.972733 9.227111 4.874771 3.502282 8.057734 40 H 5.358189 7.557702 2.495882 5.656995 6.591007 41 H 3.895451 4.623721 4.980785 10.846815 4.364556 42 H 6.590287 5.687350 8.310039 15.030899 6.422347 43 H 6.251996 5.393447 7.455339 14.743125 6.304700 44 H 3.293292 3.931054 3.898556 10.821694 4.122092 45 H 2.610563 4.223850 2.745395 9.089172 3.821991 46 H 5.620429 7.014845 2.953818 9.605442 6.671952 47 H 6.660475 7.853484 3.446983 10.514303 7.721168 48 H 5.934731 6.787587 4.154641 11.301297 6.791146 11 12 13 14 15 11 C 0.000000 12 C 2.516519 0.000000 13 C 3.406636 1.550682 0.000000 14 C 4.723550 2.537304 1.563258 0.000000 15 C 5.851800 3.902475 2.549581 1.528197 0.000000 16 C 5.413382 2.920725 2.515263 1.500208 2.483871 17 C 7.128208 4.677499 4.789481 3.907583 4.701641 18 C 6.753614 4.319368 4.268160 3.664183 4.342360 19 C 10.773599 8.943857 8.955315 8.913297 9.229107 20 C 7.587445 5.315922 5.292546 4.924397 5.457239 21 C 8.629354 6.410802 6.567661 6.147505 6.738832 22 C 9.577229 7.491301 7.636164 7.344240 7.850424 23 C 9.611464 7.653847 7.657170 7.541134 7.907595 24 C 8.689881 6.766190 6.599077 6.587299 6.853110 25 C 7.638227 5.550695 5.332973 5.223828 5.550462 26 C 3.228269 2.517391 1.519739 2.534192 3.010557 27 C 3.800921 3.592677 2.533359 3.616424 3.661094 28 C 4.372857 4.728145 3.805690 4.766051 4.674092 29 C 4.488940 5.080922 4.348650 5.127757 5.142582 30 C 4.003273 4.383832 3.844149 4.431651 4.702426 31 C 3.341950 3.097152 2.555412 3.134696 3.672696 32 H 3.128232 4.465940 5.132994 6.640456 7.562895 33 H 1.081911 2.836789 3.652736 4.749003 5.876618 34 H 4.613134 2.645839 1.926288 2.488818 3.037932 35 H 4.716492 2.756121 2.164437 1.094231 2.151069 36 H 8.004769 5.616929 5.841120 4.943713 5.712524 37 H 8.848659 6.598533 6.876136 6.320603 7.013396 38 H 10.435831 8.377376 8.611120 8.279161 8.824076 39 H 8.956090 7.202429 6.927130 7.060051 7.200428 40 H 7.040245 5.015034 4.582571 4.590941 4.792283 41 H 4.250122 3.842379 2.731529 3.855608 3.787060 42 H 5.305728 6.127888 5.432104 6.178910 6.110861 43 H 4.543866 5.057403 4.691916 5.111127 5.432054 44 H 2.669525 1.091935 2.190360 2.715849 4.165541 45 H 3.300598 1.092454 2.172711 2.819497 4.209872 46 H 6.135387 4.195508 2.777901 2.165453 1.092596 47 H 6.770593 4.701240 3.505320 2.169926 1.092200 48 H 5.792980 4.235685 2.808175 2.170141 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429518 0.000000 18 C 2.226763 1.375372 0.000000 19 C 7.733964 6.605796 5.692853 0.000000 20 C 3.590334 2.532460 1.463552 4.229350 0.000000 21 C 4.723018 3.010246 2.498919 3.714205 1.404352 22 C 5.977595 4.391459 3.769225 2.450814 2.425961 23 C 6.326340 5.207025 4.269138 1.423719 2.805631 24 C 5.537397 4.951827 3.761011 2.450532 2.426253 25 C 4.153651 3.776115 2.485107 3.715177 1.403710 26 C 3.854777 6.214274 5.755572 10.337351 6.779558 27 C 4.877656 7.236024 6.581795 10.618215 7.421249 28 C 6.130076 8.523245 7.933080 11.965091 8.802502 29 C 6.572942 8.959624 8.561671 12.989989 9.578883 30 C 5.858080 8.163629 7.950998 12.770686 9.098611 31 C 4.512010 6.796720 6.590405 11.510465 7.758964 32 H 7.007470 8.397770 7.614621 9.939266 7.895164 33 H 5.566830 7.332143 7.131906 11.541909 8.116358 34 H 2.481081 4.238790 3.233322 7.154916 3.845692 35 H 2.115140 4.248315 4.326884 9.800166 5.695703 36 H 3.488282 1.080459 2.219160 6.601978 2.938437 37 H 4.833713 2.704884 2.726236 4.579910 2.163740 38 H 6.867249 5.048186 4.643241 2.673870 3.409270 39 H 6.178168 5.896300 4.631344 2.673810 3.409654 40 H 3.770988 4.056266 2.687068 4.590031 2.152391 41 H 4.908165 7.161660 6.327217 9.883407 6.983334 42 H 7.637807 10.026766 9.640014 14.016984 10.652786 43 H 6.498683 8.708106 8.640266 13.646861 9.860237 44 H 3.154429 4.789536 4.741465 9.706094 5.894293 45 H 2.610587 3.906852 3.488847 7.990879 4.390848 46 H 2.768171 4.829124 4.180847 8.530799 5.057760 47 H 2.707251 4.544309 4.404035 9.394386 5.564799 48 H 3.437392 5.731646 5.397442 10.205584 6.504575 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428041 1.403281 0.000000 25 C 2.415017 2.789319 2.413185 1.384831 0.000000 26 C 8.075786 9.124672 9.075317 7.946995 6.723797 27 C 8.776478 9.696887 9.451534 8.210029 7.108693 28 C 10.158040 11.082495 10.819034 9.559509 8.479631 29 C 10.894465 11.917234 11.782303 10.580945 9.421826 30 C 10.346995 11.465625 11.491612 10.386256 9.142419 31 C 8.985089 10.124052 10.205750 9.149316 7.875999 32 H 8.856278 9.407448 9.083989 8.146410 7.511770 33 H 9.147032 10.188888 10.322316 9.424240 8.291398 34 H 5.205699 6.091887 5.911038 4.756929 3.562072 35 H 6.809756 8.078561 8.404543 7.536456 6.159246 36 H 2.898459 4.226996 5.275287 5.303243 4.311963 37 H 1.085376 2.131221 3.391029 3.874339 3.404063 38 H 2.146024 1.084665 2.159619 3.410366 3.873968 39 H 3.873867 3.410645 2.158440 1.084817 2.147424 40 H 3.397153 3.873825 3.396822 2.142181 1.084530 41 H 8.358587 9.165559 8.787155 7.490874 6.489439 42 H 11.973827 12.987692 12.827112 11.606844 10.467865 43 H 11.058582 12.228552 12.339895 11.283812 10.008961 44 H 6.889536 8.062799 8.378249 7.585478 6.326839 45 H 5.408387 6.474645 6.697293 5.908485 4.719549 46 H 6.401552 7.383776 7.272433 6.125937 4.905234 47 H 6.740216 7.890239 8.060493 7.112808 5.814373 48 H 7.804911 8.902464 8.907047 7.797598 6.522540 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386524 0.000000 29 C 2.829142 2.432039 1.386580 0.000000 30 C 2.446474 2.789044 2.382178 1.390811 0.000000 31 C 1.395451 2.379683 2.720389 2.394578 1.385344 32 H 5.231291 5.116776 5.732242 6.400121 6.485731 33 H 3.256612 4.011524 4.397339 4.182280 3.447999 34 H 3.190267 3.605149 4.990920 5.875137 5.632315 35 H 2.737641 4.008300 4.960090 5.020509 4.076586 36 H 7.258682 8.306377 9.586832 9.987313 9.142120 37 H 8.387911 9.225752 10.589916 11.211370 10.541400 38 H 10.113507 10.731252 12.117740 12.921212 12.422537 39 H 8.163662 8.243738 9.544974 10.661248 10.607160 40 H 5.880967 6.148647 7.502580 8.499021 8.313964 41 H 2.149378 1.082539 2.147433 3.406411 3.871452 42 H 3.912659 3.407858 2.149000 1.083724 2.163950 43 H 3.413128 3.872422 3.379948 2.163997 1.083938 44 H 2.848213 4.119453 5.081435 5.144119 4.191091 45 H 3.455220 4.438389 5.669616 6.125439 5.455700 46 H 3.358954 3.686271 4.793960 5.524230 5.313524 47 H 4.011410 4.714062 5.642015 5.991515 5.458361 48 H 2.671031 3.156726 3.922885 4.284543 3.937252 31 32 33 34 35 31 C 0.000000 32 H 5.932361 0.000000 33 H 2.909502 4.162360 0.000000 34 H 4.430056 5.253957 5.173769 0.000000 35 H 2.812520 7.060718 4.498621 3.499791 0.000000 36 H 7.778688 9.236175 8.187150 5.279347 5.188434 37 H 9.161116 9.343531 9.269687 5.755143 6.831128 38 H 11.066676 10.253425 11.030168 7.128773 8.952307 39 H 9.443191 8.120450 9.752810 5.014599 8.070579 40 H 7.103066 6.943320 7.700591 2.717081 5.607881 41 H 3.369228 4.919617 4.685854 3.168228 4.493664 42 H 3.388605 7.093243 4.944505 6.928944 6.026122 43 H 2.136641 7.230362 3.776903 6.553402 4.555603 44 H 2.922581 5.169806 2.580373 3.580558 2.486504 45 H 4.140492 4.688157 3.743429 2.448754 3.198595 46 H 4.319149 7.399398 6.337219 2.595425 3.060838 47 H 4.472918 8.579557 6.718148 3.866576 2.512154 48 H 3.145589 7.642659 5.715185 3.690183 2.476098 36 37 38 39 40 36 H 0.000000 37 H 2.232439 0.000000 38 H 4.672770 2.455172 0.000000 39 H 6.326131 4.959124 4.305896 0.000000 40 H 4.797697 4.301076 4.958482 2.472271 0.000000 41 H 8.237220 8.918985 10.222765 7.419708 5.479052 42 H 11.049916 12.294079 13.996249 11.648582 9.526871 43 H 9.632952 11.167993 13.152277 11.559045 9.226555 44 H 5.648761 6.915164 8.885537 8.107761 5.872260 45 H 4.799437 5.593805 7.333233 6.432045 4.338268 46 H 5.853975 6.833286 8.402592 6.360338 4.046459 47 H 5.453365 6.915366 8.808026 7.541493 5.183793 48 H 6.739784 8.084761 9.888448 8.065188 5.692915 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954921 2.522338 0.000000 44 H 4.589044 6.149662 4.655694 0.000000 45 H 4.486718 7.182378 6.124669 1.771655 0.000000 46 H 3.494810 6.486199 6.160612 4.700112 4.368673 47 H 4.861561 6.909949 6.058638 4.820771 4.896557 48 H 3.478435 5.186111 4.662724 4.424759 4.775636 46 47 48 46 H 0.000000 47 H 1.773093 0.000000 48 H 1.772244 1.770144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402941 0.0701557 0.0646215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8320711708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000493 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1105 591. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980065 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005693 -0.000026613 0.000014890 2 9 0.000012572 0.000021031 0.000012460 3 9 -0.000003222 0.000000195 -0.000000440 4 8 -0.000064253 -0.000063949 0.000099120 5 7 -0.000127028 0.000163817 0.000060203 6 7 0.000033602 -0.000066101 -0.000120151 7 7 0.000002331 -0.000009455 -0.000008971 8 7 0.000011144 0.000018623 0.000000488 9 7 -0.010049932 0.006888511 -0.009596924 10 6 0.000002754 -0.000010302 -0.000017233 11 6 -0.000016075 0.000034222 0.000030048 12 6 0.000000398 -0.000045964 -0.000048725 13 6 0.000027169 -0.000012560 -0.000001271 14 6 -0.000044772 0.000023225 -0.000106316 15 6 -0.000011923 -0.000006062 0.000007693 16 6 0.000014749 0.000010273 0.000013302 17 6 -0.000016143 0.000004676 0.000000363 18 6 0.000025581 -0.000011477 0.000002625 19 6 0.009783393 -0.006701292 0.009333505 20 6 -0.000041622 0.000027954 -0.000037347 21 6 0.000031684 -0.000032275 0.000075455 22 6 -0.000193062 0.000078088 0.000065386 23 6 0.000336296 -0.000229894 0.000323162 24 6 0.000043045 0.000030358 -0.000218879 25 6 0.000074195 -0.000037504 0.000023142 26 6 0.000137557 0.000019589 0.000018319 27 6 -0.000034957 -0.000055210 -0.000020927 28 6 -0.000003675 -0.000002441 -0.000001731 29 6 -0.000003648 -0.000001918 -0.000000543 30 6 -0.000005371 -0.000003074 -0.000000431 31 6 0.000020148 0.000026830 0.000007250 32 1 -0.000000552 0.000001435 -0.000000011 33 1 -0.000007086 0.000001072 0.000011509 34 1 0.000004500 0.000007890 -0.000000695 35 1 0.000009055 0.000012744 -0.000005755 36 1 0.000000631 0.000002832 0.000003212 37 1 0.000009688 -0.000004671 0.000007124 38 1 0.000003910 0.000002018 -0.000007756 39 1 -0.000005942 0.000002516 -0.000000231 40 1 0.000007063 -0.000004146 0.000004213 41 1 0.000001146 0.000004116 0.000000178 42 1 -0.000004127 -0.000001518 -0.000000666 43 1 -0.000001349 0.000001556 0.000001526 44 1 -0.000079035 -0.000122674 0.000061401 45 1 0.000130264 0.000065048 0.000013507 46 1 -0.000003949 -0.000002567 0.000004026 47 1 -0.000002967 0.000002263 -0.000001722 48 1 0.000003508 0.000000788 0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.010049932 RMS 0.001804435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510925 RMS 0.000962884 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 Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317242 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56970 0.00000 0.00000 0.00001 0.00001 2.56970 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66534 0.00000 0.00000 0.00001 0.00001 2.66535 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56761 -0.00000 0.00000 -0.00000 -0.00000 2.56761 R8 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R9 2.73336 -0.00000 0.00000 -0.00001 -0.00001 2.73334 R10 2.50699 0.00000 0.00000 0.00000 0.00000 2.50699 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50100 -0.00000 0.00000 -0.00000 -0.00000 2.50100 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93036 0.00000 0.00000 0.00001 0.00001 2.93037 R19 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 -0.00000 0.00000 -0.00000 -0.00000 2.83498 R25 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63702 -0.00000 0.00000 -0.00001 -0.00001 2.63701 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56001 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85532 0.00000 0.00000 0.00000 0.00000 1.85532 A3 1.91518 0.00000 0.00000 0.00001 0.00001 1.91518 A4 2.12308 0.00001 0.00000 0.00003 0.00003 2.12311 A5 2.23988 -0.00002 0.00000 -0.00005 -0.00005 2.23983 A6 1.77550 -0.00000 0.00000 -0.00001 -0.00001 1.77550 A7 1.77900 0.00000 0.00000 0.00000 0.00000 1.77900 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02254 0.00000 0.00000 0.00000 0.00000 2.02254 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13606 -0.00001 0.00000 -0.00002 -0.00002 2.13604 A14 2.21447 0.00001 0.00000 0.00003 0.00003 2.21449 A15 1.96484 0.00001 0.00000 0.00002 0.00002 1.96486 A16 1.87970 -0.00001 0.00000 -0.00004 -0.00004 1.87966 A17 1.88359 0.00002 0.00000 0.00005 0.00005 1.88364 A18 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A19 1.90852 -0.00001 0.00000 -0.00002 -0.00002 1.90850 A20 1.89190 -0.00000 0.00000 -0.00001 -0.00001 1.89189 A21 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A22 1.92686 0.00000 0.00000 0.00001 0.00001 1.92688 A23 1.86489 -0.00000 0.00000 -0.00001 -0.00001 1.86488 A24 1.90483 -0.00001 0.00000 -0.00002 -0.00002 1.90481 A25 1.92235 0.00001 0.00000 0.00004 0.00004 1.92239 A26 1.92965 -0.00001 0.00000 -0.00003 -0.00003 1.92963 A27 1.93932 0.00000 0.00000 0.00001 0.00001 1.93933 A28 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88080 -0.00001 0.00000 -0.00002 -0.00002 1.88079 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90416 0.00000 0.00000 0.00001 0.00001 1.90417 A32 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93219 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88845 0.00000 0.00000 0.00000 0.00000 1.88845 A39 1.98743 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00004 -0.00004 3.11425 D122 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D123 -0.02202 -0.00001 0.00000 -0.00003 -0.00003 -0.02205 D124 -3.13826 0.00000 0.00000 0.00001 0.00001 -3.13825 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031955 0.000006 NO RMS Displacement 0.003172 0.000004 NO Predicted change in Energy=-8.236843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897647 8.113215 6.742152 2 9 0 -1.865349 10.897099 2.950915 3 9 0 2.408223 9.391832 -0.037935 4 8 0 1.164070 8.351936 4.471307 5 7 0 1.093851 11.272265 4.968919 6 7 0 2.342148 11.030357 5.447825 7 7 0 2.325123 12.897159 4.144967 8 7 0 -0.468826 7.312246 6.524421 9 7 0 3.569646 3.994338 12.058544 10 6 0 3.031413 12.035651 4.924110 11 6 0 1.109256 12.376781 4.194449 12 6 0 0.002230 10.350842 5.195820 13 6 0 0.026602 9.146801 4.218926 14 6 0 -1.278136 8.306784 4.408201 15 6 0 -1.281673 7.081858 3.494459 16 6 0 -1.424409 7.885170 5.840495 17 6 0 -2.154283 7.389418 8.104133 18 6 0 -0.859273 7.026757 7.815839 19 6 0 2.824541 4.504839 11.346882 20 6 0 0.082925 6.382472 8.731775 21 6 0 -0.221147 6.220204 10.093280 22 6 0 0.670809 5.605281 10.953393 23 6 0 1.902286 5.136445 10.466285 24 6 0 2.219263 5.295758 9.108307 25 6 0 1.317261 5.911553 8.257079 26 6 0 0.141773 9.638123 2.785419 27 6 0 1.235585 9.277759 1.996508 28 6 0 1.340654 9.757587 0.699907 29 6 0 0.392743 10.597786 0.135873 30 6 0 -0.699416 10.969000 0.912882 31 6 0 -0.802122 10.488472 2.208149 32 1 0 4.088032 12.152385 5.123083 33 1 0 0.219170 12.759275 3.712808 34 1 0 1.001811 7.904331 5.321568 35 1 0 -2.127560 8.947183 4.151850 36 1 0 -2.706524 7.258778 9.023569 37 1 0 -1.162490 6.587676 10.489333 38 1 0 0.426174 5.487382 12.003498 39 1 0 3.169534 4.933787 8.730468 40 1 0 1.560219 6.029096 7.206676 41 1 0 1.998908 8.626155 2.402267 42 1 0 0.510218 10.952690 -0.881330 43 1 0 -1.468494 11.629358 0.528994 44 1 0 -0.930287 10.910364 5.097511 45 1 0 0.078513 9.985511 6.222548 46 1 0 -0.411569 6.453417 3.698780 47 1 0 -2.183705 6.486170 3.650648 48 1 0 -1.249430 7.383669 2.444400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815509 0.000000 3 F 8.703832 5.427935 0.000000 4 O 4.659535 4.238730 4.791927 0.000000 5 N 5.390363 3.601382 5.507466 2.963253 0.000000 6 N 6.135182 4.894420 5.725617 3.084704 1.358718 7 N 7.543793 4.794377 5.458103 4.702510 2.198910 8 N 2.566735 5.250847 7.461006 2.821804 4.532472 9 N 9.330330 12.654493 13.296867 9.074228 10.457561 10 C 7.337883 5.400748 5.656857 4.154727 2.083005 11 C 6.381540 3.547409 5.339505 4.034729 1.349073 12 C 3.975853 2.970833 5.839580 2.422894 1.446424 13 C 3.998275 2.872434 4.883956 1.410440 2.493814 14 C 2.847387 3.029560 5.876623 2.443439 3.838594 15 C 3.771283 3.897715 5.606168 2.923866 5.037525 16 C 1.742245 4.197121 7.177398 2.965261 4.309721 17 C 1.712152 6.240430 9.545649 5.013515 5.954532 18 C 2.547187 6.297557 8.829036 4.127458 5.472110 19 C 8.183358 11.547655 12.396374 8.051761 9.458952 20 C 3.979683 7.589201 9.558822 4.816560 6.252290 21 C 4.687985 8.694258 10.936834 6.170064 7.315164 22 C 6.062851 9.923462 11.754398 7.057255 8.252733 23 C 6.765329 10.191222 11.344731 6.842814 8.277855 24 C 6.302342 9.272139 10.023337 5.652913 7.356611 25 C 4.990768 7.946072 9.061446 4.506773 6.292785 26 C 5.217198 2.375069 3.628882 2.354057 2.888692 27 C 6.400071 3.626148 2.350968 2.643273 3.582369 28 C 7.561474 4.079704 1.348292 4.028709 4.536477 29 C 7.787342 3.621192 2.355142 4.943155 4.929991 30 C 6.853329 2.349074 3.612331 4.794163 4.445134 31 C 5.530846 1.359827 4.068640 3.681383 3.439607 32 H 8.230188 6.460403 6.089214 4.839193 3.124660 33 H 6.362181 2.897136 5.495426 4.570864 2.134029 34 H 4.155414 4.774648 5.737153 0.974485 3.387597 35 H 2.828109 2.305032 6.190746 3.360238 4.055995 36 H 2.443655 7.128960 10.621742 6.074502 6.855007 37 H 4.402204 8.711652 11.464582 6.688955 7.583629 38 H 6.754595 10.791913 12.812860 8.092222 9.132140 39 H 7.132519 9.711558 9.866035 5.817737 7.657284 40 H 4.942864 7.317341 8.031905 3.610368 5.719780 41 H 6.563075 4.515605 2.590056 2.247905 3.795882 42 H 8.820070 4.509159 2.598079 5.986833 5.887968 43 H 7.280733 2.561132 4.511858 5.763135 5.138682 44 H 3.794653 2.341451 6.310657 3.365118 2.060253 45 H 3.554295 3.913205 6.706240 2.629419 2.063548 46 H 4.265867 4.734880 5.527075 2.585307 5.205846 47 H 3.565724 4.477418 6.567672 3.919459 5.948690 48 H 4.660421 3.602792 4.855217 3.297101 5.194741 6 7 8 9 10 6 N 0.000000 7 N 2.276549 0.000000 8 N 4.783826 6.682755 0.000000 9 N 9.732108 11.976384 7.612115 0.000000 10 C 1.326642 1.359451 6.092883 10.763483 0.000000 11 C 2.214460 1.323471 5.793844 11.754271 2.084098 12 C 2.449584 3.603311 3.349648 10.011423 3.476831 13 C 3.227961 4.399302 2.987699 10.027993 4.227485 14 C 4.648131 5.841602 2.474364 10.031248 5.722134 15 C 5.704241 6.873854 3.145547 10.315602 6.722104 16 C 4.922738 6.484893 1.307339 8.873742 6.157971 17 C 6.366342 8.128671 2.311323 7.741273 7.654507 18 C 5.646716 7.620846 1.379027 6.841889 6.970549 19 C 8.809879 11.070142 6.479501 1.149894 9.899895 20 C 6.123010 8.276920 2.457910 5.378458 7.426326 21 C 7.161585 9.297723 3.740409 4.815273 8.433201 22 C 7.907977 10.112512 4.881423 3.495676 9.125478 23 C 7.753491 10.018310 5.088671 2.572895 8.921304 24 C 6.804400 9.078946 4.238928 3.495873 7.974538 25 C 5.928276 8.168473 2.855547 4.816648 7.179942 26 C 3.724026 4.151711 4.445522 11.383913 4.321129 27 C 4.025875 4.347761 5.222092 11.602023 4.404750 28 C 5.016539 4.763878 6.571063 12.930665 5.088432 29 C 5.674869 5.009396 7.235373 13.994583 5.653075 30 C 5.460823 4.828251 6.701820 13.823770 5.580930 31 C 4.547040 4.396897 5.369329 12.582385 4.946332 32 H 2.100599 2.149244 6.793796 10.720219 1.081509 33 H 3.241370 2.154255 6.168357 12.557911 3.146363 34 H 3.403599 5.297535 1.990023 8.201749 4.620072 35 H 5.098770 5.952205 3.324682 10.931818 6.062179 36 H 7.245678 8.994975 3.354980 7.697919 8.517511 37 H 7.578701 9.603333 4.089829 5.619692 8.845392 38 H 8.796158 10.966646 5.843924 3.480464 9.989236 39 H 6.973412 9.227954 4.874563 3.481200 8.058777 40 H 5.358879 7.558402 2.495790 5.631933 6.591906 41 H 3.895308 4.624380 4.980785 10.824262 4.364679 42 H 6.589401 5.686695 8.310024 15.007302 6.421243 43 H 6.250975 5.392041 7.455329 14.717572 6.303275 44 H 3.293319 3.930952 3.898137 10.795221 4.122063 45 H 2.610736 4.223895 2.745370 9.063168 3.822124 46 H 5.620542 7.015011 2.953829 9.580334 6.672098 47 H 6.660543 7.853322 3.446996 10.488232 7.721133 48 H 5.934503 6.787336 4.154637 11.275763 6.790840 11 12 13 14 15 11 C 0.000000 12 C 2.516482 0.000000 13 C 3.406686 1.550687 0.000000 14 C 4.723368 2.537293 1.563264 0.000000 15 C 5.851730 3.902473 2.549593 1.528195 0.000000 16 C 5.413271 2.920692 2.515280 1.500207 2.483862 17 C 7.128122 4.677485 4.789519 3.907571 4.701610 18 C 6.753690 4.319286 4.268155 3.664139 4.342325 19 C 10.773439 8.942973 8.954554 8.912466 9.228357 20 C 7.587649 5.315773 5.292494 4.924303 5.457174 21 C 8.629578 6.410708 6.567677 6.147452 6.738813 22 C 9.577514 7.491128 7.636125 7.344117 7.850361 23 C 9.611831 7.653623 7.657065 7.540989 7.907502 24 C 8.690168 6.765845 6.598814 6.587039 6.852882 25 C 7.638547 5.550486 5.332852 5.223704 5.550371 26 C 3.228256 2.517434 1.519738 2.534172 3.010553 27 C 3.801427 3.592808 2.533364 3.616331 3.660932 28 C 4.373277 4.728273 3.805692 4.765956 4.673933 29 C 4.488904 5.080999 4.348649 5.127701 5.142521 30 C 4.002727 4.383833 3.844144 4.431655 4.702493 31 C 3.341327 3.097112 2.555404 3.134737 3.672816 32 H 3.128230 4.465941 5.132860 6.640442 7.562830 33 H 1.081912 2.836713 3.652835 4.748702 5.876501 34 H 4.613540 2.645825 1.926287 2.488848 3.037941 35 H 4.716030 2.756109 2.164430 1.094233 2.151075 36 H 8.004657 5.616927 5.841164 4.943706 5.712491 37 H 8.848736 6.598429 6.876122 6.320512 7.013321 38 H 10.436076 8.377199 8.611073 8.279024 8.823993 39 H 8.956471 7.202084 6.926868 7.059806 7.200224 40 H 7.040596 5.014814 4.582435 4.590815 4.792203 41 H 4.250952 3.842552 2.731540 3.855488 3.786812 42 H 5.305697 6.127971 5.432102 6.178848 6.110789 43 H 4.543016 5.057361 4.691908 5.111162 5.432186 44 H 2.669388 1.091933 2.190366 2.715654 4.165418 45 H 3.300574 1.092454 2.172701 2.819659 4.209962 46 H 6.135539 4.195507 2.777924 2.165452 1.092596 47 H 6.770422 4.701230 3.505332 2.169926 1.092200 48 H 5.792861 4.235691 2.808172 2.170133 1.093047 16 17 18 19 20 16 C 0.000000 17 C 2.429515 0.000000 18 C 2.226709 1.375386 0.000000 19 C 7.733079 6.604915 5.691997 0.000000 20 C 3.590216 2.532385 1.463482 4.228564 0.000000 21 C 4.722937 3.010114 2.498894 3.713517 1.404452 22 C 5.977421 4.391193 3.769084 2.450381 2.425948 23 C 6.326162 5.206861 4.268999 1.423001 2.805563 24 C 5.537147 4.951735 3.760880 2.450129 2.426245 25 C 4.153528 3.776122 2.485090 3.714515 1.403812 26 C 3.854771 6.214279 5.755558 10.336658 6.779518 27 C 4.877613 7.236030 6.581797 10.617676 7.421262 28 C 6.130022 8.523226 7.933070 11.964588 8.802511 29 C 6.572903 8.959584 8.561640 12.989395 9.578852 30 C 5.858071 8.163587 7.950953 12.769966 9.098538 31 C 4.512024 6.796698 6.590366 11.509691 7.758881 32 H 7.007911 8.398752 7.615697 9.940677 7.896546 33 H 5.566445 7.331602 7.131596 11.541351 8.116169 34 H 2.481168 4.238955 3.233444 7.154251 3.845767 35 H 2.115139 4.248281 4.326823 9.799296 5.695585 36 H 3.488286 1.080462 2.219184 6.601110 2.938380 37 H 4.833610 2.704740 2.726225 4.579303 2.163833 38 H 6.867070 5.047925 4.643118 2.673705 3.409279 39 H 6.177937 5.896222 4.631237 2.673695 3.409669 40 H 3.770871 4.056283 2.687071 4.589464 2.152487 41 H 4.908113 7.161689 6.327245 9.882968 6.983393 42 H 7.637761 10.026716 9.639980 14.016421 10.652758 43 H 6.498687 8.708050 8.640208 13.646085 9.860138 44 H 3.154042 4.789051 4.740966 9.704851 5.893749 45 H 2.610780 3.907102 3.488875 7.989821 4.390687 46 H 2.768159 4.829108 4.180829 8.530113 5.057726 47 H 2.707243 4.544255 4.403995 9.393627 5.564730 48 H 3.437380 5.731611 5.397403 10.204856 6.504509 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789332 2.428550 1.403552 0.000000 25 C 2.415284 2.789590 2.413221 1.384703 0.000000 26 C 8.075810 9.124664 9.075252 7.946761 6.723701 27 C 8.776584 9.697002 9.451565 8.209850 7.108640 28 C 10.158138 11.082613 10.819081 9.559345 8.479586 29 C 10.894497 11.917264 11.782291 10.580750 9.421757 30 C 10.346957 11.465552 11.491522 10.386018 9.142319 31 C 8.985039 10.123950 10.205627 9.149056 7.875882 32 H 8.857915 9.409278 9.085743 8.147862 7.513128 33 H 9.146789 10.188704 10.322300 9.424218 8.291411 34 H 5.205877 6.092015 5.911021 4.756705 3.562008 35 H 6.809656 8.078376 8.404372 7.536195 6.159118 36 H 2.898279 4.226660 5.275117 5.303207 4.312003 37 H 1.085366 2.131065 3.391085 3.874601 3.404301 38 H 2.145923 1.084651 2.159882 3.410868 3.874225 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874088 3.396894 2.142038 1.084524 41 H 8.358763 9.165767 8.787252 7.490733 6.489417 42 H 11.973863 12.987734 12.827117 11.606661 10.467803 43 H 11.058499 12.228418 12.339766 11.283557 10.008847 44 H 6.888991 8.062182 8.377670 7.584851 6.326330 45 H 5.408318 6.474421 6.696932 5.907978 4.719211 46 H 6.401584 7.383785 7.272376 6.125719 4.905156 47 H 6.740170 7.890140 8.060396 7.112612 5.814306 48 H 7.804895 8.902412 8.906961 7.797362 6.522442 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386525 0.000000 29 C 2.829141 2.432041 1.386581 0.000000 30 C 2.446473 2.789046 2.382178 1.390811 0.000000 31 C 1.395447 2.379678 2.720382 2.394573 1.385342 32 H 5.230597 5.116190 5.731286 6.398766 6.484278 33 H 3.256936 4.012448 4.398345 4.182897 3.447966 34 H 3.190258 3.605131 4.990904 5.875125 5.632307 35 H 2.737591 4.008182 4.959957 5.020407 4.076549 36 H 7.258690 8.306388 9.586816 9.987270 9.142072 37 H 8.387885 9.225799 10.589945 11.211328 10.541293 38 H 10.113482 10.731354 12.117843 12.921219 12.422434 39 H 8.163437 8.243570 9.544828 10.661075 10.606942 40 H 5.880865 6.148581 7.502526 8.498952 8.313871 41 H 2.149380 1.082538 2.147433 3.406412 3.871453 42 H 3.912658 3.407859 2.149001 1.083724 2.163950 43 H 3.413127 3.872423 3.379949 2.163998 1.083938 44 H 2.848452 4.119784 5.081830 5.144509 4.191403 45 H 3.455218 4.438371 5.669613 6.125458 5.455729 46 H 3.358983 3.686157 4.793857 5.524222 5.313622 47 H 4.011393 4.713883 5.641821 5.991420 5.458411 48 H 2.671011 3.156498 3.922662 4.284458 3.937342 31 32 33 34 35 31 C 0.000000 32 H 5.931194 0.000000 33 H 2.909224 4.162366 0.000000 34 H 4.430049 5.254534 5.174081 0.000000 35 H 2.812531 7.060468 4.497993 3.499820 0.000000 36 H 7.778664 9.237271 8.186533 5.279517 5.188406 37 H 9.161008 9.345085 9.269245 5.755308 6.830982 38 H 11.066548 10.255321 11.029906 7.128899 8.952104 39 H 9.442945 8.121885 9.752939 5.014354 8.070333 40 H 7.102954 6.944486 7.700704 2.716976 5.607754 41 H 3.369225 4.919510 4.686968 3.168209 4.493532 42 H 3.388601 7.091756 4.945156 6.928932 6.026013 43 H 2.136641 7.228706 3.776452 6.553395 4.555603 44 H 2.922812 5.169797 2.580140 3.580425 2.486326 45 H 4.140518 4.688327 3.743307 2.448582 3.198855 46 H 4.319280 7.399547 6.337339 2.595425 3.060843 47 H 4.473030 8.579554 6.717851 3.866609 2.512158 48 H 3.145743 7.642283 5.715136 3.690157 2.476100 36 37 38 39 40 36 H 0.000000 37 H 2.232237 0.000000 38 H 4.672432 2.455035 0.000000 39 H 6.326100 4.959373 4.306416 0.000000 40 H 4.797741 4.301278 4.958732 2.472152 0.000000 41 H 8.237259 8.919107 10.222966 7.419573 5.479006 42 H 11.049861 12.294034 13.996266 11.648425 9.526811 43 H 9.632886 11.167835 13.152106 11.558812 9.226455 44 H 5.648277 6.914571 8.884897 8.107180 5.871795 45 H 4.799711 5.593820 7.333037 6.431483 4.337878 46 H 5.853955 6.833265 8.402582 6.360145 4.046397 47 H 5.453306 6.915258 8.807903 7.541328 5.183746 48 H 6.739746 8.084683 9.888372 8.064973 5.692825 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954922 2.522339 0.000000 44 H 4.589350 6.150072 4.655960 0.000000 45 H 4.486681 7.182401 6.124706 1.771649 0.000000 46 H 3.494587 6.486182 6.160763 4.699988 4.368669 47 H 4.861300 6.909837 6.058765 4.820577 4.896702 48 H 3.478109 5.186015 4.662901 4.424752 4.775711 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772243 1.770143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404615 0.0702023 0.0646734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7189723092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000607 0.000213 -0.000281 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2846 1504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2776 2661. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905521 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006623 0.000005504 -0.000062600 2 9 0.000011940 0.000023408 0.000011098 3 9 -0.000000551 -0.000000489 -0.000002659 4 8 -0.000056906 -0.000057654 0.000088843 5 7 -0.000126578 0.000165659 0.000058382 6 7 0.000031377 -0.000065136 -0.000121250 7 7 0.000006469 -0.000007784 -0.000008977 8 7 -0.000000591 0.000025225 0.000024643 9 7 0.030544580 -0.020925880 0.029149792 10 6 0.000003487 -0.000008046 -0.000018739 11 6 -0.000016718 0.000031792 0.000032936 12 6 -0.000002719 -0.000049516 -0.000047934 13 6 0.000017405 -0.000019532 -0.000001782 14 6 -0.000043089 0.000017960 -0.000102892 15 6 -0.000009592 0.000003062 0.000003675 16 6 -0.000053626 0.000045272 -0.000010584 17 6 0.000051384 -0.000024418 0.000001063 18 6 -0.000075957 0.000025061 -0.000009570 19 6 -0.029708954 0.020358580 -0.028360598 20 6 0.000133448 -0.000082581 0.000115463 21 6 -0.000087882 0.000097051 -0.000228552 22 6 0.000598530 -0.000235507 -0.000198553 23 6 -0.001011612 0.000698364 -0.000984932 24 6 -0.000122985 -0.000091717 0.000661363 25 6 -0.000219652 0.000117105 -0.000071105 26 6 0.000142551 0.000021413 0.000022497 27 6 -0.000036423 -0.000054512 -0.000022988 28 6 -0.000006658 -0.000001557 -0.000000623 29 6 -0.000002268 -0.000002450 -0.000001513 30 6 -0.000006608 -0.000002642 -0.000000153 31 6 0.000021095 0.000026429 0.000007096 32 1 -0.000000261 0.000001689 -0.000000130 33 1 -0.000006902 0.000000768 0.000011349 34 1 -0.000007828 -0.000000214 0.000013692 35 1 0.000009177 0.000013041 -0.000008384 36 1 0.000007555 -0.000000054 -0.000000676 37 1 -0.000018679 0.000014993 -0.000017548 38 1 0.000001741 -0.000004776 0.000023911 39 1 0.000023612 -0.000009072 -0.000005471 40 1 -0.000017982 0.000011486 -0.000015033 41 1 0.000001093 0.000003844 0.000001351 42 1 -0.000004052 -0.000001508 -0.000000906 43 1 -0.000001438 0.000001770 0.000001237 44 1 -0.000079559 -0.000124047 0.000062386 45 1 0.000130111 0.000062755 0.000012340 46 1 -0.000003286 -0.000003271 0.000004180 47 1 -0.000003853 0.000002673 -0.000000227 48 1 0.000004278 -0.000002546 -0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.030544580 RMS 0.005480877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121784 RMS 0.002924070 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 -- RFO/linear search Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315067 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56970 0.00000 0.00000 0.00000 0.00000 2.56970 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54790 R5 2.66535 -0.00000 0.00000 -0.00000 -0.00000 2.66534 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56761 -0.00000 0.00000 -0.00000 -0.00000 2.56760 R8 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R9 2.73334 0.00000 0.00000 0.00000 0.00000 2.73335 R10 2.50699 0.00000 0.00000 0.00000 0.00000 2.50699 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50100 0.00000 0.00000 0.00000 0.00000 2.50100 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93037 -0.00000 0.00000 -0.00000 -0.00000 2.93037 R19 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 0.00000 0.00000 0.00000 0.00000 2.83498 R25 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85532 -0.00001 0.00000 -0.00002 -0.00002 1.85531 A3 1.91518 -0.00000 0.00000 -0.00000 -0.00000 1.91518 A4 2.12311 0.00001 0.00000 0.00001 0.00001 2.12312 A5 2.23983 -0.00002 0.00000 -0.00002 -0.00002 2.23981 A6 1.77550 0.00000 0.00000 0.00000 0.00000 1.77550 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02254 0.00000 0.00000 0.00000 0.00000 2.02254 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13604 -0.00001 0.00000 -0.00001 -0.00001 2.13603 A14 2.21449 0.00001 0.00000 0.00001 0.00001 2.21450 A15 1.96486 0.00001 0.00000 0.00001 0.00001 1.96487 A16 1.87966 -0.00002 0.00000 -0.00002 -0.00002 1.87964 A17 1.88364 0.00002 0.00000 0.00002 0.00002 1.88366 A18 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A19 1.90850 -0.00001 0.00000 -0.00001 -0.00001 1.90849 A20 1.89189 -0.00000 0.00000 -0.00000 -0.00000 1.89189 A21 1.91508 0.00000 0.00000 0.00000 0.00000 1.91509 A22 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A23 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A24 1.90481 -0.00001 0.00000 -0.00001 -0.00001 1.90479 A25 1.92239 0.00001 0.00000 0.00001 0.00001 1.92241 A26 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A27 1.93933 0.00001 0.00000 0.00001 0.00001 1.93934 A28 1.92622 -0.00002 0.00000 -0.00002 -0.00002 1.92620 A29 1.88079 0.00000 0.00000 0.00000 0.00000 1.88079 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A32 1.88858 0.00001 0.00000 0.00001 0.00001 1.88858 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93219 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88845 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14095 0.00002 0.00000 0.00002 0.00002 2.14097 A41 2.15478 -0.00001 0.00000 -0.00001 -0.00001 2.15477 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09757 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A67 2.13643 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 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-3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D30 1.15490 0.00014 0.00000 0.00015 0.00015 1.15505 D31 -3.01482 0.00013 0.00000 0.00014 0.00014 -3.01468 D32 -0.89337 0.00014 0.00000 0.00015 0.00015 -0.89323 D33 -3.02259 0.00013 0.00000 0.00014 0.00014 -3.02245 D34 -0.90912 0.00012 0.00000 0.00013 0.00013 -0.90899 D35 1.21233 0.00012 0.00000 0.00013 0.00013 1.21246 D36 -0.93867 0.00012 0.00000 0.00013 0.00013 -0.93853 D37 1.17480 0.00011 0.00000 0.00012 0.00012 1.17492 D38 -2.98694 0.00012 0.00000 0.00012 0.00012 -2.98681 D39 -1.00537 0.00001 0.00000 0.00001 0.00001 -1.00537 D40 1.13378 0.00001 0.00000 0.00001 0.00001 1.13379 D41 -3.09060 0.00001 0.00000 0.00001 0.00001 -3.09059 D42 -3.11164 0.00001 0.00000 0.00001 0.00001 -3.11163 D43 -0.97249 0.00002 0.00000 0.00002 0.00002 -0.97247 D44 1.08631 0.00001 0.00000 0.00001 0.00001 1.08633 D45 1.05449 0.00000 0.00000 0.00000 0.00000 1.05449 D46 -3.08955 0.00001 0.00000 0.00001 0.00001 -3.08954 D47 -1.03074 0.00000 0.00000 0.00000 0.00000 -1.03074 D48 0.00020 0.00006 0.00000 0.00006 0.00006 0.00025 D49 -3.10959 0.00005 0.00000 0.00005 0.00005 -3.10954 D50 2.07936 0.00007 0.00000 0.00007 0.00007 2.07943 D51 -1.03043 0.00006 0.00000 0.00006 0.00006 -1.03036 D52 -2.09722 0.00006 0.00000 0.00006 0.00006 -2.09715 D53 1.07618 0.00005 0.00000 0.00006 0.00006 1.07624 D54 1.01963 0.00000 0.00000 0.00000 0.00000 1.01963 D55 3.11601 -0.00000 0.00000 -0.00000 -0.00000 3.11601 D56 -1.07335 -0.00000 0.00000 -0.00000 -0.00000 -1.07336 D57 -1.12113 0.00001 0.00000 0.00001 0.00001 -1.12112 D58 0.97524 0.00001 0.00000 0.00001 0.00001 0.97525 D59 3.06906 0.00001 0.00000 0.00001 0.00001 3.06907 D60 3.09085 0.00000 0.00000 0.00000 0.00000 3.09085 D61 -1.09596 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D62 0.99786 0.00000 0.00000 0.00000 0.00000 0.99786 D63 2.27384 0.00002 0.00000 0.00002 0.00002 2.27385 D64 -0.87207 0.00001 0.00000 0.00001 0.00001 -0.87206 D65 -1.86090 0.00002 0.00000 0.00002 0.00002 -1.86088 D66 1.27638 0.00002 0.00000 0.00002 0.00002 1.27639 D67 0.21982 0.00002 0.00000 0.00002 0.00002 0.21985 D68 -2.92609 0.00002 0.00000 0.00002 0.00002 -2.92607 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D71 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13392 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99850 -0.00000 0.00000 -0.00000 -0.00000 2.99850 D77 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 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-0.00591 -0.00001 0.00000 -0.00001 -0.00001 -0.00592 D104 3.13326 -0.00000 0.00000 -0.00000 -0.00000 3.13326 D105 0.00131 0.00002 0.00000 0.00003 0.00003 0.00133 D106 3.11717 0.00001 0.00000 0.00001 0.00001 3.11718 D107 -3.10956 0.00002 0.00000 0.00002 0.00002 -3.10955 D108 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D109 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D110 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D111 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D113 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00303 0.00000 0.00000 0.00000 0.00000 0.00304 D116 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D117 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D118 3.13341 -0.00001 0.00000 -0.00001 -0.00001 3.13340 D119 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D120 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D121 3.11425 -0.00001 0.00000 -0.00001 -0.00001 3.11423 D122 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D123 -0.02205 -0.00001 0.00000 -0.00001 -0.00001 -0.02206 D124 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13824 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031467 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.159965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898209 8.113730 6.741513 2 9 0 -1.865233 10.897664 2.950374 3 9 0 2.408363 9.391718 -0.038103 4 8 0 1.163703 8.352084 4.471050 5 7 0 1.093571 11.272530 4.968572 6 7 0 2.341903 11.030590 5.447367 7 7 0 2.324789 12.897461 4.144606 8 7 0 -0.469439 7.312594 6.524010 9 7 0 3.586279 3.982281 12.075196 10 6 0 3.031134 12.035910 4.923651 11 6 0 1.108923 12.377084 4.194154 12 6 0 0.001962 10.351089 5.195459 13 6 0 0.026337 9.147058 4.218553 14 6 0 -1.278493 8.307164 4.407693 15 6 0 -1.282054 7.082231 3.493960 16 6 0 -1.424937 7.885585 5.839982 17 6 0 -2.154972 7.389875 8.103579 18 6 0 -0.859973 7.027123 7.815413 19 6 0 2.824065 4.504593 11.347167 20 6 0 0.082176 6.382752 8.731452 21 6 0 -0.221879 6.220473 10.092857 22 6 0 0.670159 5.605418 10.953009 23 6 0 1.901415 5.136581 10.466097 24 6 0 2.218366 5.295870 9.108392 25 6 0 1.316441 5.911763 8.256943 26 6 0 0.141705 9.638368 2.785057 27 6 0 1.235532 9.277838 1.996241 28 6 0 1.340784 9.757638 0.699644 29 6 0 0.393046 10.597973 0.135521 30 6 0 -0.699123 10.969359 0.912435 31 6 0 -0.802011 10.488856 2.207697 32 1 0 4.087768 12.152631 5.122550 33 1 0 0.218798 12.759596 3.712599 34 1 0 1.001297 7.904494 5.321299 35 1 0 -2.127832 8.947639 4.151248 36 1 0 -2.707292 7.259278 9.022969 37 1 0 -1.163217 6.587988 10.488907 38 1 0 0.425487 5.487514 12.003120 39 1 0 3.168655 4.933828 8.730628 40 1 0 1.559514 6.029268 7.206556 41 1 0 1.998723 8.626124 2.402071 42 1 0 0.510662 10.952850 -0.881675 43 1 0 -1.468066 11.629833 0.528477 44 1 0 -0.930553 10.910614 5.097150 45 1 0 0.078230 9.985737 6.222180 46 1 0 -0.412031 6.453709 3.698376 47 1 0 -2.184159 6.486631 3.650064 48 1 0 -1.249675 7.384025 2.443899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815606 0.000000 3 F 8.703802 5.427937 0.000000 4 O 4.659501 4.238736 4.791919 0.000000 5 N 5.390329 3.601134 5.507534 2.963352 0.000000 6 N 6.135281 4.894143 5.725443 3.084761 1.358717 7 N 7.543720 4.793919 5.458230 4.702674 2.198912 8 N 2.566720 5.250890 7.460954 2.821761 4.532492 9 N 9.357652 12.680847 13.318465 9.098741 10.481671 10 C 7.337930 5.400354 5.656730 4.154843 2.083006 11 C 6.381405 3.547009 5.339753 4.034885 1.349073 12 C 3.975808 2.970785 5.839634 2.422897 1.446424 13 C 3.998258 2.872444 4.883956 1.410440 2.493822 14 C 2.847387 3.029642 5.876587 2.443431 3.838577 15 C 3.771280 3.897834 5.606102 2.923860 5.037527 16 C 1.742223 4.197179 7.177361 2.965240 4.309714 17 C 1.712189 6.240517 9.545595 5.013453 5.954520 18 C 2.547231 6.297638 8.828990 4.127415 5.472141 19 C 8.184275 11.548464 12.396822 8.052390 9.459708 20 C 3.979804 7.589314 9.558772 4.816533 6.252369 21 C 4.688141 8.694353 10.936696 6.169952 7.315189 22 C 6.063133 9.923621 11.754233 7.057163 8.252813 23 C 6.765526 10.191360 11.344665 6.842826 8.277999 24 C 6.302523 9.272381 10.023494 5.653114 7.356884 25 C 4.990839 7.946190 9.061467 4.506826 6.292923 26 C 5.217197 2.375070 3.628885 2.354056 2.888645 27 C 6.400044 3.626148 2.350970 2.643267 3.582415 28 C 7.561460 4.079704 1.348293 4.028703 4.536491 29 C 7.787359 3.621193 2.355143 4.943151 4.929923 30 C 6.853375 2.349074 3.612332 4.794163 4.444987 31 C 5.530891 1.359828 4.068641 3.681385 3.439449 32 H 8.230288 6.459993 6.088956 4.839294 3.124660 33 H 6.361928 2.896715 5.495868 4.571024 2.134025 34 H 4.155351 4.774657 5.737148 0.974492 3.387713 35 H 2.828137 2.305136 6.190714 3.360232 4.055931 36 H 2.443681 7.129048 10.621688 6.074437 6.854990 37 H 4.402391 8.711809 11.464512 6.688886 7.583675 38 H 6.754885 10.792096 12.812715 8.092144 9.132229 39 H 7.132686 9.711782 9.866178 5.817930 7.657558 40 H 4.942929 7.317463 8.031918 3.610420 5.719919 41 H 6.563021 4.515605 2.590056 2.247895 3.796010 42 H 8.820091 4.509160 2.598079 5.986828 5.887900 43 H 7.280804 2.561132 4.511859 5.763135 5.138491 44 H 3.794490 2.341461 6.310803 3.365113 2.060242 45 H 3.554337 3.913230 6.706230 2.629359 2.063562 46 H 4.265846 4.734981 5.527006 2.585302 5.205888 47 H 3.565722 4.477554 6.567600 3.919453 5.948681 48 H 4.660432 3.602928 4.855142 3.297100 5.194732 6 7 8 9 10 6 N 0.000000 7 N 2.276551 0.000000 8 N 4.783963 6.682815 0.000000 9 N 9.754756 11.998585 7.639077 0.000000 10 C 1.326644 1.359450 6.093018 10.784884 0.000000 11 C 2.214459 1.323472 5.793834 11.777981 2.084097 12 C 2.449593 3.603308 3.349585 10.036923 3.476835 13 C 3.227929 4.399304 2.987672 10.053604 4.227462 14 C 4.648144 5.841548 2.474376 10.057894 5.722119 15 C 5.704245 6.873831 3.145571 10.341566 6.722093 16 C 4.922833 6.484878 1.307360 8.900897 6.158037 17 C 6.366487 8.128667 2.311283 7.768359 7.654624 18 C 5.646894 7.620919 1.379033 6.869205 6.970721 19 C 8.810719 11.070971 6.480346 1.176353 9.900766 20 C 6.123233 8.277071 2.457984 5.405703 7.426567 21 C 7.161758 9.297815 3.740411 4.841616 8.433391 22 C 7.908181 10.112667 4.881513 3.521028 9.125710 23 C 7.753776 10.018570 5.088814 2.600072 8.921643 24 C 6.804806 9.079354 4.239163 3.521169 7.975010 25 C 5.928549 8.168724 2.855653 4.842945 7.180263 26 C 3.723849 4.151616 4.445503 11.408905 4.320948 27 C 4.025726 4.347830 5.222049 11.625587 4.404642 28 C 5.016325 4.763876 6.571027 12.953771 5.088225 29 C 5.674585 5.009196 7.235357 14.018558 5.652730 30 C 5.460513 4.827893 6.701826 13.848869 5.580520 31 C 4.546772 4.396576 5.369339 12.607940 4.945986 32 H 2.100601 2.149242 6.793982 10.739897 1.081509 33 H 3.241366 2.154260 6.168268 12.582298 3.146363 34 H 3.403762 5.297731 1.989956 8.226847 4.620276 35 H 5.098740 5.952056 3.324702 10.958778 6.062091 36 H 7.245833 8.994963 3.354940 7.724237 8.517637 37 H 7.578899 9.603426 4.089840 5.644798 8.845592 38 H 8.796377 10.966809 5.844010 3.501646 9.989482 39 H 6.973797 9.228389 4.874774 3.502283 8.059253 40 H 5.359115 7.558655 2.495886 5.656995 6.592198 41 H 3.895261 4.624616 4.980719 10.846887 4.364731 42 H 6.589102 5.686482 8.310008 15.030927 6.420873 43 H 6.250635 5.391569 7.455349 14.743072 6.302797 44 H 3.293329 3.930923 3.897987 10.821123 4.122057 45 H 2.610799 4.223917 2.745312 9.088767 3.822175 46 H 5.620584 7.015073 2.953843 9.605496 6.672154 47 H 6.660563 7.853274 3.447034 10.514399 7.721126 48 H 5.934450 6.787280 4.154658 11.301336 6.790767 11 12 13 14 15 11 C 0.000000 12 C 2.516472 0.000000 13 C 3.406708 1.550687 0.000000 14 C 4.723304 2.537276 1.563259 0.000000 15 C 5.851710 3.902464 2.549594 1.528195 0.000000 16 C 5.413202 2.920643 2.515261 1.500208 2.483870 17 C 7.128033 4.677426 4.789491 3.907583 4.701618 18 C 6.753677 4.319241 4.268147 3.664181 4.342367 19 C 10.774202 8.943674 8.955273 8.913296 9.229155 20 C 7.587707 5.315767 5.292520 4.924396 5.457263 21 C 8.629576 6.410663 6.567644 6.147503 6.738845 22 C 9.577583 7.491146 7.636139 7.344239 7.850448 23 C 9.611982 7.653669 7.657131 7.541132 7.907638 24 C 8.690465 6.765998 6.599028 6.587297 6.853165 25 C 7.638697 5.550510 5.332926 5.223826 5.550512 26 C 3.228255 2.517446 1.519739 2.534170 3.010560 27 C 3.801602 3.592848 2.533362 3.616300 3.660886 28 C 4.373426 4.728316 3.805693 4.765933 4.673894 29 C 4.488900 5.081030 4.348653 5.127700 5.142520 30 C 4.002549 4.383842 3.844150 4.431680 4.702536 31 C 3.341121 3.097107 2.555410 3.134772 3.672874 32 H 3.128229 4.465947 5.132826 6.640437 7.562820 33 H 1.081912 2.836688 3.652871 4.748599 5.876464 34 H 4.613686 2.645814 1.926282 2.488828 3.037924 35 H 4.715879 2.756097 2.164426 1.094234 2.151073 36 H 8.004554 5.616866 5.841135 4.943714 5.712494 37 H 8.848738 6.598422 6.876134 6.320603 7.013393 38 H 10.436149 8.377230 8.611101 8.279160 8.824093 39 H 8.956794 7.202228 6.927070 7.060049 7.200496 40 H 7.040765 5.014840 4.582511 4.590940 4.792349 41 H 4.251236 3.842600 2.731535 3.855438 3.786730 42 H 5.305695 6.128005 5.432107 6.178847 6.110786 43 H 4.542735 5.057359 4.691915 5.111202 5.432253 44 H 2.669344 1.091933 2.190366 2.715578 4.165367 45 H 3.300569 1.092454 2.172693 2.819693 4.209977 46 H 6.135590 4.195500 2.777927 2.165452 1.092596 47 H 6.770366 4.701213 3.505330 2.169924 1.092200 48 H 5.792841 4.235698 2.808182 2.170139 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.429517 0.000000 18 C 2.226763 1.375372 0.000000 19 C 7.733966 6.605795 5.692854 0.000000 20 C 3.590334 2.532459 1.463552 4.229351 0.000000 21 C 4.723017 3.010245 2.498919 3.714205 1.404352 22 C 5.977595 4.391458 3.769225 2.450814 2.425962 23 C 6.326341 5.207024 4.269138 1.423719 2.805632 24 C 5.537399 4.951827 3.761011 2.450532 2.426254 25 C 4.153653 3.776115 2.485107 3.715177 1.403710 26 C 3.854761 6.214268 5.755558 10.337333 6.779543 27 C 4.877582 7.235986 6.581765 10.618245 7.421241 28 C 6.129997 8.523195 7.933046 11.965131 8.802493 29 C 6.572898 8.959589 8.561646 12.990002 9.578871 30 C 5.858087 8.163624 7.950988 12.770658 9.098595 31 C 4.512044 6.796735 6.590405 11.510419 7.758946 32 H 7.008017 8.398939 7.615936 9.941594 7.896863 33 H 5.566292 7.331398 7.131485 11.542059 8.116138 34 H 2.481129 4.238861 3.233375 7.154921 3.845728 35 H 2.115146 4.248328 4.326888 9.800164 5.695705 36 H 3.488281 1.080459 2.219160 6.601977 2.938437 37 H 4.833711 2.704883 2.726236 4.579909 2.163741 38 H 6.867247 5.048184 4.643241 2.673870 3.409270 39 H 6.178171 5.896301 4.631344 2.673811 3.409654 40 H 3.770993 4.056267 2.687069 4.590031 2.152391 41 H 4.908062 7.161611 6.327181 9.883469 6.983332 42 H 7.637757 10.026723 9.639986 14.017006 10.652775 43 H 6.498718 8.708114 8.640264 13.646813 9.860218 44 H 3.153888 4.788885 4.740827 9.705513 5.893666 45 H 2.610790 3.907090 3.488842 7.990498 4.390668 46 H 2.768163 4.829085 4.180844 8.530849 5.057779 47 H 2.707255 4.544281 4.404059 9.394476 5.564851 48 H 3.437391 5.731629 5.397446 10.205620 6.504591 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412987 1.404594 0.000000 24 C 2.789061 2.428041 1.403281 0.000000 25 C 2.415017 2.789319 2.413185 1.384831 0.000000 26 C 8.075775 9.124659 9.075299 7.946973 6.723774 27 C 8.776486 9.696907 9.451554 8.210037 7.108685 28 C 10.158046 11.082517 10.819061 9.559527 8.479630 29 C 10.894456 11.917234 11.782309 10.580950 9.421822 30 C 10.346972 11.465598 11.491587 10.386238 9.142406 31 C 8.985064 10.124017 10.205711 9.149282 7.875976 32 H 8.858188 9.409586 9.086176 8.148421 7.513528 33 H 9.146694 10.188696 10.322369 9.424439 8.291484 34 H 5.205751 6.091926 5.911049 4.756916 3.562064 35 H 6.809758 8.078562 8.404542 7.536454 6.159245 36 H 2.898457 4.226994 5.275286 5.303242 4.311963 37 H 1.085376 2.131221 3.391028 3.874339 3.404063 38 H 2.146024 1.084665 2.159619 3.410366 3.873967 39 H 3.873867 3.410645 2.158440 1.084817 2.147424 40 H 3.397153 3.873824 3.396821 2.142180 1.084530 41 H 8.358613 9.165604 8.787201 7.490899 6.489437 42 H 11.973820 12.987695 12.827125 11.606856 10.467865 43 H 11.058549 12.228510 12.339855 11.283785 10.008946 44 H 6.888884 8.062163 8.377655 7.584926 6.326278 45 H 5.408273 6.474436 6.696951 5.908067 4.719184 46 H 6.401558 7.383796 7.272477 6.125998 4.905289 47 H 6.740249 7.890290 8.060574 7.112909 5.814466 48 H 7.804920 8.902481 8.907078 7.797639 6.522576 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386525 0.000000 29 C 2.829144 2.432040 1.386580 0.000000 30 C 2.446476 2.789045 2.382177 1.390811 0.000000 31 C 1.395448 2.379677 2.720381 2.394574 1.385343 32 H 5.230374 5.116004 5.730970 6.398312 6.483790 33 H 3.257045 4.012764 4.398693 4.183117 3.447963 34 H 3.190258 3.605128 4.990901 5.875125 5.632310 35 H 2.737587 4.008154 4.959936 5.020408 4.076576 36 H 7.258678 8.306344 9.586786 9.987278 9.142112 37 H 8.387905 9.225761 10.589919 11.211358 10.541377 38 H 10.113496 10.731279 12.117768 12.921213 12.422507 39 H 8.163635 8.243746 9.544997 10.661258 10.607143 40 H 5.880939 6.148622 7.502566 8.499015 8.313959 41 H 2.149379 1.082538 2.147433 3.406411 3.871452 42 H 3.912661 3.407859 2.149000 1.083724 2.163951 43 H 3.413129 3.872422 3.379948 2.163998 1.083938 44 H 2.848530 4.119893 5.081966 5.144650 4.191522 45 H 3.455215 4.438358 5.669609 6.125468 5.455748 46 H 3.358992 3.686113 4.793819 5.524220 5.313660 47 H 4.011400 4.713836 5.641781 5.991422 5.458461 48 H 2.671028 3.156450 3.922619 4.284460 3.937399 31 32 33 34 35 31 C 0.000000 32 H 5.930806 0.000000 33 H 2.909131 4.162367 0.000000 34 H 4.430052 5.254757 5.174189 0.000000 35 H 2.812568 7.060389 4.497789 3.499803 0.000000 36 H 7.778701 9.237478 8.186301 5.279422 5.188449 37 H 9.161096 9.345367 9.269146 5.755214 6.831132 38 H 11.066638 10.255648 11.029897 7.128820 8.952307 39 H 9.443154 8.122445 9.753201 5.014561 8.070575 40 H 7.103050 6.944834 7.700817 2.717034 5.607880 41 H 3.369223 4.919489 4.687346 3.168201 4.493489 42 H 3.388602 7.091254 4.945389 6.928931 6.026013 43 H 2.136642 7.228148 3.776308 6.553400 4.555647 44 H 2.922899 5.169797 2.580063 3.580369 2.486258 45 H 4.140534 4.688391 3.743267 2.448512 3.198925 46 H 4.319330 7.399606 6.337378 2.595410 3.060842 47 H 4.473092 8.579559 6.717753 3.866587 2.512154 48 H 3.145817 7.642190 5.715136 3.690149 2.476103 36 37 38 39 40 36 H 0.000000 37 H 2.232436 0.000000 38 H 4.672767 2.455171 0.000000 39 H 6.326131 4.959124 4.305896 0.000000 40 H 4.797699 4.301077 4.958481 2.472270 0.000000 41 H 8.237180 8.919012 10.222821 7.419732 5.479018 42 H 11.049872 12.294065 13.996253 11.648602 9.526869 43 H 9.632955 11.167959 13.152226 11.559020 9.226555 44 H 5.648106 6.914497 8.884890 8.107258 5.871760 45 H 4.799701 5.593823 7.333067 6.431549 4.337839 46 H 5.853927 6.833274 8.402603 6.360418 4.046538 47 H 5.453325 6.915372 8.808066 7.541614 5.183908 48 H 6.739761 8.084758 9.888460 8.065238 5.692962 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954922 2.522340 0.000000 44 H 4.589445 6.150222 4.656068 0.000000 45 H 4.486655 7.182413 6.124731 1.771647 0.000000 46 H 3.494499 6.486178 6.160822 4.699940 4.368657 47 H 4.861216 6.909836 6.058846 4.820498 4.896726 48 H 3.478023 5.186014 4.662984 4.424749 4.775735 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772244 1.770145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403082 0.0701512 0.0646211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8404279637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000491 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2976 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2436 1400. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980157 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005573 -0.000026333 0.000014990 2 9 0.000012625 0.000021151 0.000012542 3 9 -0.000003197 0.000000245 -0.000000422 4 8 -0.000064536 -0.000064006 0.000100304 5 7 -0.000127346 0.000163606 0.000058292 6 7 0.000033617 -0.000066240 -0.000120471 7 7 0.000002292 -0.000009391 -0.000008865 8 7 0.000011084 0.000018368 0.000000386 9 7 -0.010049332 0.006889004 -0.009597211 10 6 0.000002720 -0.000010229 -0.000017193 11 6 -0.000016448 0.000034946 0.000031128 12 6 -0.000000540 -0.000045482 -0.000048486 13 6 0.000027048 -0.000012510 -0.000001471 14 6 -0.000045074 0.000023256 -0.000107221 15 6 -0.000011609 -0.000006146 0.000007825 16 6 0.000014535 0.000010371 0.000013329 17 6 -0.000016155 0.000004621 0.000000352 18 6 0.000025593 -0.000011443 0.000002633 19 6 0.009782829 -0.006701783 0.009333772 20 6 -0.000041617 0.000027935 -0.000037353 21 6 0.000031712 -0.000032227 0.000075468 22 6 -0.000193057 0.000078074 0.000065375 23 6 0.000336294 -0.000229891 0.000323170 24 6 0.000043063 0.000030366 -0.000218880 25 6 0.000074168 -0.000037590 0.000023123 26 6 0.000139386 0.000020680 0.000018869 27 6 -0.000035694 -0.000056353 -0.000021362 28 6 -0.000003755 -0.000002536 -0.000001780 29 6 -0.000003704 -0.000002009 -0.000000577 30 6 -0.000005444 -0.000003139 -0.000000446 31 6 0.000020544 0.000027358 0.000007423 32 1 -0.000000559 0.000001434 -0.000000010 33 1 -0.000006977 0.000000895 0.000011247 34 1 0.000004374 0.000007676 -0.000000837 35 1 0.000009050 0.000012601 -0.000006176 36 1 0.000000628 0.000002800 0.000003205 37 1 0.000009709 -0.000004648 0.000007128 38 1 0.000003921 0.000002017 -0.000007758 39 1 -0.000005929 0.000002522 -0.000000233 40 1 0.000007072 -0.000004129 0.000004211 41 1 0.000001137 0.000004100 0.000000155 42 1 -0.000004154 -0.000001540 -0.000000676 43 1 -0.000001340 0.000001580 0.000001537 44 1 -0.000079780 -0.000123855 0.000062550 45 1 0.000131808 0.000065418 0.000013467 46 1 -0.000003908 -0.000002535 0.000003979 47 1 -0.000002916 0.000002210 -0.000001651 48 1 0.000003438 0.000000782 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.010049332 RMS 0.001804440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510938 RMS 0.000962892 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 Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317284 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29237 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56970 0.00000 0.00000 0.00001 0.00001 2.56971 R4 2.54790 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66534 0.00000 0.00000 0.00001 0.00001 2.66535 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56760 -0.00000 0.00000 -0.00000 -0.00000 2.56760 R8 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R9 2.73335 -0.00000 0.00000 -0.00001 -0.00001 2.73333 R10 2.50699 0.00000 0.00000 0.00000 0.00000 2.50700 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50100 -0.00000 0.00000 -0.00000 -0.00000 2.50099 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93037 0.00000 0.00000 0.00001 0.00001 2.93038 R19 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95414 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 -0.00000 0.00000 -0.00000 -0.00000 2.83498 R25 2.06780 0.00000 0.00000 0.00000 0.00000 2.06781 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63701 -0.00000 0.00000 -0.00001 -0.00001 2.63701 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85531 0.00000 0.00000 0.00000 0.00000 1.85531 A3 1.91518 0.00000 0.00000 0.00001 0.00001 1.91519 A4 2.12312 0.00001 0.00000 0.00003 0.00003 2.12316 A5 2.23981 -0.00002 0.00000 -0.00005 -0.00005 2.23976 A6 1.77550 -0.00000 0.00000 -0.00001 -0.00001 1.77549 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77900 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02254 0.00000 0.00000 0.00000 0.00000 2.02255 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13603 -0.00001 0.00000 -0.00002 -0.00002 2.13600 A14 2.21450 0.00001 0.00000 0.00003 0.00003 2.21453 A15 1.96487 0.00001 0.00000 0.00002 0.00002 1.96489 A16 1.87964 -0.00001 0.00000 -0.00004 -0.00004 1.87959 A17 1.88366 0.00002 0.00000 0.00005 0.00005 1.88371 A18 1.93325 0.00000 0.00000 0.00000 0.00000 1.93326 A19 1.90849 -0.00001 0.00000 -0.00002 -0.00002 1.90847 A20 1.89189 -0.00000 0.00000 -0.00001 -0.00001 1.89188 A21 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A22 1.92687 0.00000 0.00000 0.00001 0.00001 1.92688 A23 1.86488 -0.00000 0.00000 -0.00001 -0.00001 1.86487 A24 1.90479 -0.00001 0.00000 -0.00002 -0.00002 1.90477 A25 1.92241 0.00001 0.00000 0.00005 0.00005 1.92245 A26 1.92963 -0.00001 0.00000 -0.00003 -0.00003 1.92960 A27 1.93934 0.00000 0.00000 0.00001 0.00001 1.93935 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92622 A29 1.88079 -0.00001 0.00000 -0.00002 -0.00002 1.88077 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90416 0.00000 0.00000 0.00001 0.00001 1.90417 A32 1.88858 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88845 0.00000 0.00000 0.00000 0.00000 1.88845 A39 1.98743 0.00000 0.00000 0.00002 0.00002 1.98745 A40 2.14097 -0.00001 0.00000 -0.00002 -0.00002 2.14095 A41 2.15477 0.00000 0.00000 0.00000 0.00000 2.15478 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10148 0.00000 0.00000 0.00001 0.00001 2.10149 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08859 -0.00000 0.00000 -0.00001 -0.00001 2.08858 A47 2.20323 -0.00001 0.00000 -0.00004 -0.00004 2.20319 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09107 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11072 A64 2.08073 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09174 -0.00001 0.00000 -0.00004 -0.00004 2.09170 A66 2.10482 0.00000 0.00000 0.00001 0.00001 2.10482 A67 2.13644 -0.00000 0.00000 -0.00001 -0.00001 2.13644 A68 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12010 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0.00000 0.00000 0.00001 0.00001 -3.14122 D30 1.15505 0.00014 0.00000 0.00045 0.00045 1.15550 D31 -3.01468 0.00014 0.00000 0.00045 0.00045 -3.01422 D32 -0.89323 0.00013 0.00000 0.00043 0.00043 -0.89280 D33 -3.02245 0.00013 0.00000 0.00041 0.00041 -3.02204 D34 -0.90899 0.00013 0.00000 0.00041 0.00041 -0.90858 D35 1.21246 0.00012 0.00000 0.00039 0.00039 1.21285 D36 -0.93853 0.00012 0.00000 0.00039 0.00039 -0.93814 D37 1.17492 0.00012 0.00000 0.00039 0.00039 1.17532 D38 -2.98681 0.00012 0.00000 0.00037 0.00037 -2.98644 D39 -1.00537 0.00001 0.00000 0.00004 0.00004 -1.00533 D40 1.13379 0.00001 0.00000 0.00004 0.00004 1.13383 D41 -3.09059 0.00001 0.00000 0.00004 0.00004 -3.09056 D42 -3.11163 0.00001 0.00000 0.00005 0.00005 -3.11159 D43 -0.97247 0.00002 0.00000 0.00005 0.00005 -0.97242 D44 1.08633 0.00001 0.00000 0.00004 0.00004 1.08637 D45 1.05449 0.00001 0.00000 0.00002 0.00002 1.05451 D46 -3.08954 0.00001 0.00000 0.00003 0.00003 -3.08951 D47 -1.03074 0.00001 0.00000 0.00002 0.00002 -1.03072 D48 0.00025 0.00006 0.00000 0.00019 0.00019 0.00044 D49 -3.10954 0.00005 0.00000 0.00016 0.00016 -3.10938 D50 2.07943 0.00006 0.00000 0.00021 0.00021 2.07964 D51 -1.03036 0.00006 0.00000 0.00018 0.00018 -1.03018 D52 -2.09715 0.00006 0.00000 0.00019 0.00019 -2.09696 D53 1.07624 0.00005 0.00000 0.00017 0.00017 1.07640 D54 1.01963 0.00001 0.00000 0.00002 0.00002 1.01965 D55 3.11601 0.00001 0.00000 0.00002 0.00002 3.11603 D56 -1.07336 0.00001 0.00000 0.00002 0.00002 -1.07333 D57 -1.12112 0.00000 0.00000 0.00000 0.00000 -1.12112 D58 0.97525 0.00000 0.00000 0.00000 0.00000 0.97525 D59 3.06907 0.00000 0.00000 0.00000 0.00000 3.06908 D60 3.09085 0.00000 0.00000 0.00001 0.00001 3.09085 D61 -1.09596 0.00000 0.00000 0.00001 0.00001 -1.09596 D62 0.99786 0.00000 0.00000 0.00001 0.00001 0.99787 D63 2.27385 0.00002 0.00000 0.00005 0.00005 2.27390 D64 -0.87206 0.00001 0.00000 0.00004 0.00004 -0.87202 D65 -1.86088 0.00002 0.00000 0.00007 0.00007 -1.86081 D66 1.27639 0.00002 0.00000 0.00005 0.00005 1.27644 D67 0.21985 0.00002 0.00000 0.00007 0.00007 0.21991 D68 -2.92607 0.00002 0.00000 0.00005 0.00005 -2.92601 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D71 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00838 0.00000 0.00000 0.00000 0.00000 3.00838 D74 -0.13393 0.00000 0.00000 0.00000 0.00000 -0.13393 D75 -0.14237 0.00000 0.00000 0.00000 0.00000 -0.14237 D76 2.99850 0.00000 0.00000 0.00001 0.00001 2.99851 D77 3.13668 0.00000 0.00000 0.00000 0.00000 3.13669 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13807 D82 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 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-0.00001 0.00000 -0.00002 -0.00002 -0.00594 D104 3.13326 -0.00000 0.00000 -0.00001 -0.00001 3.13325 D105 0.00133 0.00002 0.00000 0.00008 0.00008 0.00141 D106 3.11718 0.00001 0.00000 0.00003 0.00003 3.11722 D107 -3.10955 0.00002 0.00000 0.00005 0.00005 -3.10949 D108 0.00630 0.00000 0.00000 0.00001 0.00001 0.00631 D109 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D110 0.00145 0.00000 0.00000 0.00001 0.00001 0.00146 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D113 -3.13744 0.00000 0.00000 0.00001 0.00001 -3.13743 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00304 0.00000 0.00000 0.00001 0.00001 0.00305 D116 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D117 -0.00277 -0.00000 0.00000 -0.00001 -0.00001 -0.00279 D118 3.13340 -0.00001 0.00000 -0.00002 -0.00002 3.13338 D119 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00448 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D121 3.11423 -0.00001 0.00000 -0.00004 -0.00004 3.11419 D122 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D123 -0.02206 -0.00001 0.00000 -0.00003 -0.00003 -0.02209 D124 -3.13824 0.00000 0.00000 0.00001 0.00001 -3.13823 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031958 0.000006 NO RMS Displacement 0.003173 0.000004 NO Predicted change in Energy=-8.225933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897589 8.113228 6.742141 2 9 0 -1.864628 10.897734 2.951345 3 9 0 2.408111 9.391197 -0.038049 4 8 0 1.164252 8.351746 4.471373 5 7 0 1.093756 11.272475 4.968788 6 7 0 2.342469 11.030751 5.446696 7 7 0 2.324004 12.897882 4.144320 8 7 0 -0.468778 7.312203 6.524490 9 7 0 3.569368 3.994044 12.058704 10 6 0 3.031089 12.036356 4.922723 11 6 0 1.108308 12.377181 4.194569 12 6 0 0.002541 10.350675 5.196063 13 6 0 0.026847 9.146724 4.219048 14 6 0 -1.277969 8.306813 4.408262 15 6 0 -1.281609 7.081911 3.494489 16 6 0 -1.424317 7.885175 5.840543 17 6 0 -2.154303 7.389369 8.104131 18 6 0 -0.859290 7.026684 7.815883 19 6 0 2.824307 4.504581 11.347022 20 6 0 0.082851 6.382351 8.731843 21 6 0 -0.221285 6.220051 10.093330 22 6 0 0.670618 5.605084 10.953465 23 6 0 1.902107 5.136232 10.466399 24 6 0 2.219148 5.295576 9.108441 25 6 0 1.317198 5.911416 8.257189 26 6 0 0.142044 9.638095 2.785560 27 6 0 1.235666 9.277429 1.996523 28 6 0 1.340733 9.757255 0.699919 29 6 0 0.393010 10.597749 0.136008 30 6 0 -0.698944 10.969285 0.913152 31 6 0 -0.801647 10.488750 2.208416 32 1 0 4.087824 12.153313 5.120946 33 1 0 0.217754 12.759529 3.713677 34 1 0 1.001952 7.904111 5.321609 35 1 0 -2.127321 8.947310 4.151905 36 1 0 -2.706587 7.258719 9.023539 37 1 0 -1.162638 6.587533 10.489350 38 1 0 0.425933 5.487161 12.003556 39 1 0 3.169427 4.933594 8.730633 40 1 0 1.560207 6.028982 7.206800 41 1 0 1.998838 8.625586 2.402179 42 1 0 0.510480 10.952641 -0.881200 43 1 0 -1.467854 11.629902 0.529375 44 1 0 -0.930167 10.909951 5.098187 45 1 0 0.079314 9.985241 6.222717 46 1 0 -0.411581 6.453371 3.698824 47 1 0 -2.183711 6.486317 3.650634 48 1 0 -1.249297 7.383746 2.444440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815663 0.000000 3 F 8.703713 5.427931 0.000000 4 O 4.659595 4.238709 4.791923 0.000000 5 N 5.390405 3.600353 5.507735 2.963621 0.000000 6 N 6.135822 4.893274 5.724935 3.084885 1.358716 7 N 7.543647 4.792538 5.458583 4.703119 2.198909 8 N 2.566736 5.250885 7.460940 2.821831 4.532712 9 N 9.330330 12.654376 13.296962 9.074235 10.458065 10 C 7.338285 5.399151 5.656344 4.155134 2.083001 11 C 6.381115 3.545803 5.340473 4.035328 1.349074 12 C 3.975836 2.970581 5.839803 2.422904 1.446417 13 C 3.998304 2.872418 4.883960 1.410442 2.493837 14 C 2.847390 3.029794 5.876458 2.443450 3.838545 15 C 3.771239 3.898130 5.605859 2.923871 5.037534 16 C 1.742245 4.197243 7.177286 2.965300 4.309809 17 C 1.712152 6.240492 9.545577 5.013573 5.954728 18 C 2.547187 6.297575 8.828990 4.127500 5.472393 19 C 8.183358 11.547549 12.396453 8.051771 9.459443 20 C 3.979683 7.589171 9.558817 4.816591 6.252666 21 C 4.687984 8.694207 10.936851 6.170108 7.315549 22 C 6.062850 9.923384 11.754442 7.057291 8.253166 23 C 6.765330 10.191135 11.344787 6.842829 8.278324 24 C 6.302344 9.272067 10.023377 5.652909 7.357076 25 C 4.990769 7.946029 9.061453 4.506774 6.293208 26 C 5.217194 2.375060 3.628882 2.354053 2.888501 27 C 6.400004 3.626141 2.350968 2.643269 3.582556 28 C 7.561391 4.079700 1.348292 4.028704 4.536533 29 C 7.787289 3.621194 2.355142 4.943150 4.929712 30 C 6.853335 2.349079 3.612331 4.794157 4.444534 31 C 5.530889 1.359831 4.068633 3.681374 3.438958 32 H 8.230830 6.458741 6.088181 4.839538 3.124655 33 H 6.361216 2.895470 5.497160 4.571489 2.134013 34 H 4.155486 4.774643 5.737127 0.974484 3.388036 35 H 2.828131 2.305321 6.190548 3.360239 4.055740 36 H 2.443655 7.129016 10.621675 6.074564 6.855207 37 H 4.402202 8.711610 11.464594 6.689015 7.583971 38 H 6.754593 10.791826 12.812915 8.092265 9.132570 39 H 7.132521 9.711480 9.866084 5.817714 7.657762 40 H 4.942867 7.317318 8.031891 3.610344 5.720184 41 H 6.562985 4.515597 2.590053 2.247907 3.796403 42 H 8.820007 4.509164 2.598079 5.986827 5.887687 43 H 7.280769 2.561140 4.511859 5.763127 5.137897 44 H 3.794073 2.341431 6.311231 3.365100 2.060202 45 H 3.554741 3.913238 6.706219 2.629183 2.063591 46 H 4.265811 4.735234 5.526817 2.585326 5.206017 47 H 3.565652 4.477881 6.567308 3.919476 5.948666 48 H 4.660391 3.603290 4.854816 3.297075 5.194656 6 7 8 9 10 6 N 0.000000 7 N 2.276555 0.000000 8 N 4.784595 6.683161 0.000000 9 N 9.733405 11.977759 7.612117 0.000000 10 C 1.326645 1.359451 6.093631 10.765256 0.000000 11 C 2.214464 1.323470 5.793939 11.754931 2.084096 12 C 2.449609 3.603279 3.349502 10.011236 3.476829 13 C 3.227814 4.399284 2.987670 10.027949 4.227363 14 C 4.648199 5.841386 2.474361 10.031247 5.722075 15 C 5.704243 6.873735 3.145574 10.315652 6.722034 16 C 4.923255 6.484929 1.307339 8.873743 6.158355 17 C 6.367306 8.128902 2.311323 7.741272 7.655334 18 C 5.647730 7.621331 1.379027 6.841889 6.971530 19 C 8.811180 11.071436 6.479503 1.149894 9.901616 20 C 6.124188 8.277697 2.457911 5.378458 7.427602 21 C 7.162881 9.298529 3.740410 4.815273 8.434602 22 C 7.909327 10.113508 4.881424 3.495676 9.127044 23 C 7.754785 10.019475 5.088673 2.572895 8.922929 24 C 6.805573 9.080118 4.238931 3.495873 7.976064 25 C 5.929388 8.169459 2.855550 4.816648 7.181294 26 C 3.723306 4.151312 4.445500 11.383894 4.320382 27 C 4.025276 4.348010 5.222043 11.602061 4.404301 28 C 5.015692 4.763849 6.571015 12.930715 5.087600 29 C 5.673737 5.008584 7.235344 13.994601 5.651698 30 C 5.459578 4.826816 6.701816 13.823740 5.579287 31 C 4.545953 4.395605 5.369334 12.582335 4.944938 32 H 2.100602 2.149242 6.794771 10.722637 1.081509 33 H 3.241365 2.154272 6.168092 12.558126 3.146367 34 H 3.404190 5.298261 1.990057 8.201750 4.620817 35 H 5.098650 5.951585 3.324680 10.931815 6.061811 36 H 7.246723 8.995209 3.354981 7.697918 8.518417 37 H 7.579994 9.603988 4.089829 5.619691 8.846714 38 H 8.797552 10.967637 5.843925 3.480463 9.990846 39 H 6.974484 9.229241 4.874565 3.481201 8.060307 40 H 5.359813 7.559362 2.495794 5.631933 6.593106 41 H 3.895123 4.625289 4.980718 10.824334 4.364864 42 H 6.588213 5.685832 8.309993 15.007330 6.419768 43 H 6.249607 5.390157 7.455339 14.717518 6.301365 44 H 3.293356 3.930822 3.897565 10.794646 4.122029 45 H 2.610971 4.223961 2.745287 9.062762 3.822307 46 H 5.620699 7.015242 2.953854 9.580388 6.672303 47 H 6.660632 7.853113 3.447047 10.488326 7.721093 48 H 5.934220 6.787030 4.154653 11.275801 6.790462 11 12 13 14 15 11 C 0.000000 12 C 2.516434 0.000000 13 C 3.406760 1.550692 0.000000 14 C 4.723122 2.537264 1.563265 0.000000 15 C 5.851641 3.902462 2.549607 1.528194 0.000000 16 C 5.413089 2.920610 2.515278 1.500208 2.483861 17 C 7.127943 4.677410 4.789528 3.907571 4.701588 18 C 6.753752 4.319157 4.268141 3.664137 4.342332 19 C 10.774045 8.942788 8.954512 8.912464 9.228404 20 C 7.587912 5.315616 5.292467 4.924301 5.457198 21 C 8.629800 6.410567 6.567661 6.147451 6.738827 22 C 9.577868 7.490971 7.636101 7.344115 7.850385 23 C 9.612352 7.653444 7.657026 7.540988 7.907544 24 C 8.690756 6.765654 6.598764 6.587037 6.852937 25 C 7.639021 5.550300 5.332805 5.223702 5.550421 26 C 3.228246 2.517490 1.519738 2.534149 3.010555 27 C 3.802117 3.592981 2.533367 3.616206 3.660721 28 C 4.373856 4.728448 3.805695 4.765835 4.673731 29 C 4.488870 5.081110 4.348651 5.127642 5.142457 30 C 4.002004 4.383844 3.844145 4.431684 4.702603 31 C 3.340496 3.097067 2.555402 3.134813 3.672995 32 H 3.128228 4.465948 5.132693 6.640424 7.562757 33 H 1.081913 2.836612 3.652972 4.748297 5.876349 34 H 4.614097 2.645800 1.926281 2.488858 3.037932 35 H 4.715414 2.756086 2.164420 1.094237 2.151078 36 H 8.004438 5.616861 5.841178 4.943707 5.712462 37 H 8.848813 6.598315 6.876120 6.320511 7.013319 38 H 10.436393 8.377051 8.611053 8.279023 8.824010 39 H 8.957180 7.201883 6.926808 7.059804 7.200291 40 H 7.041121 5.014620 4.582376 4.590814 4.792268 41 H 4.252079 3.842776 2.731547 3.855315 3.786477 42 H 5.305671 6.128091 5.432105 6.178783 6.110711 43 H 4.541882 5.057318 4.691907 5.111237 5.432385 44 H 2.669207 1.091931 2.190372 2.715381 4.165243 45 H 3.300544 1.092453 2.172683 2.819856 4.210067 46 H 6.135744 4.195498 2.777950 2.165451 1.092596 47 H 6.770195 4.701203 3.505342 2.169924 1.092200 48 H 5.792724 4.235705 2.808179 2.170132 1.093047 16 17 18 19 20 16 C 0.000000 17 C 2.429514 0.000000 18 C 2.226708 1.375386 0.000000 19 C 7.733080 6.604915 5.691997 0.000000 20 C 3.590217 2.532384 1.463482 4.228564 0.000000 21 C 4.722936 3.010112 2.498894 3.713517 1.404453 22 C 5.977420 4.391192 3.769084 2.450381 2.425948 23 C 6.326163 5.206861 4.269000 1.423001 2.805564 24 C 5.537149 4.951735 3.760880 2.450129 2.426245 25 C 4.153530 3.776122 2.485091 3.714515 1.403812 26 C 3.854754 6.214272 5.755543 10.336640 6.779502 27 C 4.877537 7.235990 6.581766 10.617706 7.421253 28 C 6.129942 8.523175 7.933035 11.964629 8.802502 29 C 6.572857 8.959548 8.561614 12.989408 9.578839 30 C 5.858078 8.163581 7.950943 12.769938 9.098521 31 C 4.512057 6.796712 6.590365 11.509645 7.758863 32 H 7.008461 8.399924 7.617017 9.943018 7.898253 33 H 5.565903 7.330850 7.131173 11.541501 8.115947 34 H 2.481216 4.239026 3.233497 7.154256 3.845803 35 H 2.115146 4.248294 4.326828 9.799294 5.695587 36 H 3.488285 1.080462 2.219185 6.601108 2.938380 37 H 4.833608 2.704739 2.726225 4.579303 2.163834 38 H 6.867069 5.047923 4.643118 2.673705 3.409279 39 H 6.177940 5.896222 4.631237 2.673695 3.409669 40 H 3.770875 4.056285 2.687072 4.589464 2.152488 41 H 4.908008 7.161639 6.327209 9.883030 6.983391 42 H 7.637709 10.026672 9.639951 14.016443 10.652746 43 H 6.498721 8.708057 8.640206 13.646037 9.860119 44 H 3.153497 4.788393 4.740322 9.704265 5.893117 45 H 2.610984 3.907341 3.488869 7.989437 4.390505 46 H 2.768151 4.829069 4.180826 8.530162 5.057745 47 H 2.707246 4.544228 4.404019 9.393716 5.564781 48 H 3.437380 5.731595 5.397406 10.204891 6.504525 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789332 2.428550 1.403552 0.000000 25 C 2.415284 2.789590 2.413221 1.384703 0.000000 26 C 8.075799 9.124651 9.075234 7.946738 6.723678 27 C 8.776591 9.697022 9.451586 8.209858 7.108631 28 C 10.158143 11.082634 10.819109 9.559363 8.479585 29 C 10.894488 11.917263 11.782297 10.580755 9.421753 30 C 10.346934 11.465524 11.491497 10.386000 9.142305 31 C 8.985014 10.123915 10.205588 9.149022 7.875859 32 H 8.859832 9.411424 9.087941 8.149886 7.514897 33 H 9.146448 10.188509 10.322353 9.424418 8.291498 34 H 5.205928 6.092054 5.911032 4.756692 3.562001 35 H 6.809658 8.078377 8.404370 7.536193 6.159117 36 H 2.898277 4.226658 5.275116 5.303207 4.312003 37 H 1.085366 2.131065 3.391085 3.874601 3.404301 38 H 2.145923 1.084651 2.159882 3.410868 3.874224 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874088 3.396893 2.142037 1.084524 41 H 8.358788 9.165812 8.787298 7.490758 6.489414 42 H 11.973854 12.987737 12.827129 11.606673 10.467803 43 H 11.058465 12.228375 12.339726 11.283529 10.008832 44 H 6.888333 8.061539 8.377070 7.584295 6.325765 45 H 5.408202 6.474210 6.696588 5.907558 4.718843 46 H 6.401590 7.383804 7.272419 6.125779 4.905210 47 H 6.740203 7.890191 8.060477 7.112712 5.814398 48 H 7.804903 8.902428 8.906991 7.797401 6.522477 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386525 0.000000 29 C 2.829143 2.432042 1.386580 0.000000 30 C 2.446475 2.789047 2.382177 1.390811 0.000000 31 C 1.395444 2.379672 2.720375 2.394569 1.385341 32 H 5.229678 5.115422 5.730016 6.396955 6.482330 33 H 3.257374 4.013699 4.399712 4.183745 3.447934 34 H 3.190248 3.605110 4.990884 5.875113 5.632302 35 H 2.737535 4.008033 4.959800 5.020304 4.076538 36 H 7.258685 8.306354 9.586768 9.987234 9.142063 37 H 8.387879 9.225807 10.589946 11.211315 10.541268 38 H 10.113471 10.731381 12.117870 12.921219 12.422403 39 H 8.163410 8.243578 9.544852 10.661085 10.606926 40 H 5.880837 6.148555 7.502512 8.498947 8.313866 41 H 2.149381 1.082538 2.147432 3.406412 3.871453 42 H 3.912659 3.407861 2.149001 1.083724 2.163950 43 H 3.413127 3.872424 3.379948 2.163999 1.083938 44 H 2.848772 4.120228 5.082367 5.145045 4.191838 45 H 3.455213 4.438341 5.669608 6.125488 5.455778 46 H 3.359021 3.685995 4.793713 5.524210 5.313758 47 H 4.011383 4.713653 5.641582 5.991324 5.458511 48 H 2.671008 3.156217 3.922391 4.284373 3.937489 31 32 33 34 35 31 C 0.000000 32 H 5.929632 0.000000 33 H 2.908854 4.162373 0.000000 34 H 4.430045 5.255339 5.174505 0.000000 35 H 2.812578 7.060136 4.497158 3.499832 0.000000 36 H 7.778676 9.238578 8.185678 5.279592 5.188421 37 H 9.160987 9.346926 9.268699 5.755379 6.830987 38 H 11.066509 10.257552 11.029632 7.128946 8.952104 39 H 9.442908 8.123894 9.753333 5.014316 8.070329 40 H 7.102939 6.946011 7.700933 2.716930 5.607753 41 H 3.369220 4.919392 4.688472 3.168182 4.493355 42 H 3.388598 7.089764 4.946051 6.928918 6.025901 43 H 2.136641 7.226482 3.775859 6.553393 4.555647 44 H 2.923133 5.169787 2.579831 3.580234 2.486079 45 H 4.140560 4.688560 3.743144 2.448338 3.199188 46 H 4.319462 7.399758 6.337501 2.595410 3.060847 47 H 4.473205 8.579558 6.717455 3.866619 2.512159 48 H 3.145973 7.641814 5.715089 3.690122 2.476105 36 37 38 39 40 36 H 0.000000 37 H 2.232235 0.000000 38 H 4.672430 2.455034 0.000000 39 H 6.326100 4.959373 4.306416 0.000000 40 H 4.797742 4.301278 4.958731 2.472151 0.000000 41 H 8.237218 8.919133 10.223023 7.419597 5.478972 42 H 11.049816 12.294019 13.996270 11.648445 9.526809 43 H 9.632888 11.167800 13.152054 11.558787 9.226455 44 H 5.647615 6.913898 8.884244 8.106675 5.871292 45 H 4.799976 5.593838 7.332869 6.430985 4.337447 46 H 5.853907 6.833252 8.402593 6.360223 4.046474 47 H 5.453267 6.915264 8.807943 7.541447 5.183859 48 H 6.739724 8.084680 9.888384 8.065023 5.692871 41 42 43 44 45 41 H 0.000000 42 H 4.290801 0.000000 43 H 4.954923 2.522342 0.000000 44 H 4.589755 6.150638 4.656338 0.000000 45 H 4.486619 7.182437 6.124768 1.771640 0.000000 46 H 3.494271 6.486158 6.160974 4.699815 4.368652 47 H 4.860949 6.909720 6.058975 4.820303 4.896872 48 H 3.477691 5.185914 4.663162 4.424742 4.775810 46 47 48 46 H 0.000000 47 H 1.773091 0.000000 48 H 1.772243 1.770145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404755 0.0701977 0.0646731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7272365570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000610 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3584 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1276 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905613 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006501 0.000005784 -0.000062498 2 9 0.000011972 0.000023482 0.000011164 3 9 -0.000000527 -0.000000440 -0.000002641 4 8 -0.000057187 -0.000057717 0.000089994 5 7 -0.000126862 0.000165411 0.000056488 6 7 0.000031392 -0.000065273 -0.000121554 7 7 0.000006423 -0.000007715 -0.000008877 8 7 -0.000000651 0.000024969 0.000024543 9 7 0.030542752 -0.020927366 0.029150603 10 6 0.000003453 -0.000007969 -0.000018695 11 6 -0.000017087 0.000032482 0.000034014 12 6 -0.000003673 -0.000048997 -0.000047741 13 6 0.000017289 -0.000019499 -0.000001969 14 6 -0.000043394 0.000018001 -0.000103773 15 6 -0.000009278 0.000002977 0.000003809 16 6 -0.000053839 0.000045371 -0.000010564 17 6 0.000051373 -0.000024474 0.000001054 18 6 -0.000075943 0.000025097 -0.000009564 19 6 -0.029707156 0.020360018 -0.028361400 20 6 0.000133440 -0.000082609 0.000115465 21 6 -0.000087836 0.000097110 -0.000228542 22 6 0.000598540 -0.000235530 -0.000198539 23 6 -0.001011535 0.000698431 -0.000984956 24 6 -0.000123005 -0.000091731 0.000661352 25 6 -0.000219671 0.000117030 -0.000071136 26 6 0.000144394 0.000022557 0.000023068 27 6 -0.000037163 -0.000055655 -0.000023425 28 6 -0.000006739 -0.000001653 -0.000000672 29 6 -0.000002327 -0.000002542 -0.000001548 30 6 -0.000006679 -0.000002705 -0.000000169 31 6 0.000021486 0.000026957 0.000007274 32 1 -0.000000269 0.000001688 -0.000000128 33 1 -0.000006797 0.000000616 0.000011092 34 1 -0.000007955 -0.000000428 0.000013549 35 1 0.000009173 0.000012900 -0.000008803 36 1 0.000007552 -0.000000085 -0.000000684 37 1 -0.000018657 0.000015016 -0.000017544 38 1 0.000001752 -0.000004778 0.000023909 39 1 0.000023624 -0.000009067 -0.000005473 40 1 -0.000017972 0.000011504 -0.000015036 41 1 0.000001084 0.000003828 0.000001332 42 1 -0.000004078 -0.000001529 -0.000000916 43 1 -0.000001428 0.000001795 0.000001248 44 1 -0.000080291 -0.000125216 0.000063529 45 1 0.000131643 0.000063124 0.000012300 46 1 -0.000003245 -0.000003238 0.000004133 47 1 -0.000003803 0.000002620 -0.000000155 48 1 0.000004207 -0.000002553 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.030542752 RMS 0.005480876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121757 RMS 0.002924071 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 -- RFO/linear search Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315072 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56971 0.00000 0.00000 0.00000 0.00000 2.56971 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66535 -0.00000 0.00000 -0.00000 -0.00000 2.66535 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56760 -0.00000 0.00000 -0.00000 -0.00000 2.56760 R8 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R9 2.73333 0.00000 0.00000 0.00000 0.00000 2.73333 R10 2.50700 0.00000 0.00000 0.00000 0.00000 2.50700 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50099 0.00000 0.00000 0.00000 0.00000 2.50100 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93038 -0.00000 0.00000 -0.00000 -0.00000 2.93038 R19 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 0.00000 0.00000 0.00000 0.00000 2.83498 R25 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85531 -0.00001 0.00000 -0.00002 -0.00002 1.85529 A3 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A4 2.12316 0.00001 0.00000 0.00001 0.00001 2.12317 A5 2.23976 -0.00002 0.00000 -0.00002 -0.00002 2.23974 A6 1.77549 0.00000 0.00000 0.00000 0.00000 1.77549 A7 1.77900 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02255 0.00000 0.00000 0.00000 0.00000 2.02255 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13600 -0.00001 0.00000 -0.00001 -0.00001 2.13600 A14 2.21453 0.00001 0.00000 0.00001 0.00001 2.21453 A15 1.96489 0.00001 0.00000 0.00001 0.00001 1.96490 A16 1.87959 -0.00002 0.00000 -0.00002 -0.00002 1.87958 A17 1.88371 0.00002 0.00000 0.00002 0.00002 1.88372 A18 1.93326 0.00000 0.00000 0.00000 0.00000 1.93326 A19 1.90847 -0.00001 0.00000 -0.00001 -0.00001 1.90846 A20 1.89188 -0.00000 0.00000 -0.00000 -0.00000 1.89188 A21 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A22 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A23 1.86487 -0.00000 0.00000 -0.00000 -0.00000 1.86487 A24 1.90477 -0.00001 0.00000 -0.00001 -0.00001 1.90476 A25 1.92245 0.00001 0.00000 0.00001 0.00001 1.92247 A26 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A27 1.93935 0.00001 0.00000 0.00001 0.00001 1.93935 A28 1.92622 -0.00002 0.00000 -0.00002 -0.00002 1.92620 A29 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A32 1.88858 0.00001 0.00000 0.00001 0.00001 1.88859 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88845 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98743 A40 2.14095 0.00002 0.00000 0.00002 0.00002 2.14098 A41 2.15478 -0.00001 0.00000 -0.00001 -0.00001 2.15477 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04151 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 A78 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A79 2.11988 -0.00000 0.00000 -0.00000 -0.00000 2.11988 A80 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A81 2.07832 -0.00000 0.00000 -0.00000 -0.00000 2.07832 A82 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 A83 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D2 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00471 D4 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D5 1.24353 -0.00001 0.00000 -0.00001 -0.00001 1.24351 D6 -0.85655 0.00000 0.00000 0.00000 0.00000 -0.85655 D7 -2.95569 0.00000 0.00000 0.00000 0.00000 -2.95569 D8 0.00886 0.00001 0.00000 0.00001 0.00001 0.00887 D9 3.05079 -0.00004 0.00000 -0.00004 -0.00004 3.05075 D10 -0.01087 -0.00001 0.00000 -0.00001 -0.00001 -0.01088 D11 -3.13478 -0.00001 0.00000 -0.00001 -0.00001 -3.13479 D12 -3.04428 0.00004 0.00000 0.00004 0.00004 -3.04424 D13 0.11500 0.00003 0.00000 0.00004 0.00004 0.11503 D14 -1.40156 0.00010 0.00000 0.00010 0.00010 -1.40146 D15 2.74545 0.00010 0.00000 0.00011 0.00011 2.74555 D16 0.70634 0.00010 0.00000 0.00011 0.00011 0.70645 D17 1.62036 0.00005 0.00000 0.00005 0.00005 1.62041 D18 -0.51582 0.00005 0.00000 0.00005 0.00005 -0.51576 D19 -2.55493 0.00005 0.00000 0.00006 0.00006 -2.55487 D20 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D21 3.12757 -0.00000 0.00000 -0.00000 -0.00000 3.12757 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D24 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D25 3.13038 0.00001 0.00000 0.00001 0.00001 3.13039 D26 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D27 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D28 0.00847 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -1.03071 D48 0.00044 0.00006 0.00000 0.00006 0.00006 0.00050 D49 -3.10938 0.00005 0.00000 0.00005 0.00005 -3.10932 D50 2.07964 0.00007 0.00000 0.00007 0.00007 2.07971 D51 -1.03018 0.00006 0.00000 0.00006 0.00006 -1.03012 D52 -2.09696 0.00006 0.00000 0.00006 0.00006 -2.09690 D53 1.07640 0.00005 0.00000 0.00006 0.00006 1.07646 D54 1.01965 0.00000 0.00000 0.00000 0.00000 1.01966 D55 3.11603 -0.00000 0.00000 -0.00000 -0.00000 3.11603 D56 -1.07333 -0.00000 0.00000 -0.00000 -0.00000 -1.07333 D57 -1.12112 0.00001 0.00000 0.00001 0.00001 -1.12111 D58 0.97525 0.00001 0.00000 0.00001 0.00001 0.97526 D59 3.06908 0.00001 0.00000 0.00001 0.00001 3.06909 D60 3.09085 0.00000 0.00000 0.00000 0.00000 3.09086 D61 -1.09596 -0.00000 0.00000 -0.00000 -0.00000 -1.09596 D62 0.99787 0.00000 0.00000 0.00000 0.00000 0.99787 D63 2.27390 0.00002 0.00000 0.00002 0.00002 2.27392 D64 -0.87202 0.00001 0.00000 0.00001 0.00001 -0.87201 D65 -1.86081 0.00002 0.00000 0.00002 0.00002 -1.86079 D66 1.27644 0.00001 0.00000 0.00002 0.00002 1.27646 D67 0.21991 0.00002 0.00000 0.00002 0.00002 0.21994 D68 -2.92601 0.00002 0.00000 0.00002 0.00002 -2.92599 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D71 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99851 -0.00000 0.00000 -0.00000 -0.00000 2.99850 D77 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12810 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11743 -0.00001 0.00000 -0.00001 -0.00001 -3.11744 D102 0.02176 -0.00001 0.00000 -0.00001 -0.00001 0.02175 D103 -0.00594 -0.00001 0.00000 -0.00001 -0.00001 -0.00594 D104 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D105 0.00141 0.00002 0.00000 0.00003 0.00003 0.00144 D106 3.11722 0.00001 0.00000 0.00001 0.00001 3.11723 D107 -3.10949 0.00002 0.00000 0.00002 0.00002 -3.10947 D108 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D109 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D110 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D113 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13742 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D116 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D117 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D118 3.13338 -0.00001 0.00000 -0.00001 -0.00001 3.13337 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D121 3.11419 -0.00001 0.00000 -0.00001 -0.00001 3.11418 D122 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D123 -0.02209 -0.00001 0.00000 -0.00001 -0.00001 -0.02210 D124 -3.13823 0.00000 0.00000 0.00000 0.00000 -3.13823 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031469 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.150406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898151 8.113745 6.741502 2 9 0 -1.864510 10.898301 2.950806 3 9 0 2.408249 9.391080 -0.038218 4 8 0 1.163886 8.351894 4.471115 5 7 0 1.093476 11.272742 4.968441 6 7 0 2.342224 11.030986 5.446237 7 7 0 2.323668 12.898186 4.143960 8 7 0 -0.469391 7.312552 6.524080 9 7 0 3.585999 3.981986 12.075356 10 6 0 3.030808 12.036617 4.922263 11 6 0 1.107973 12.377486 4.194276 12 6 0 0.002273 10.350921 5.195702 13 6 0 0.026582 9.146981 4.218675 14 6 0 -1.278326 8.307192 4.407754 15 6 0 -1.281989 7.082285 3.493990 16 6 0 -1.424844 7.885591 5.840029 17 6 0 -2.154991 7.389827 8.103577 18 6 0 -0.859990 7.027050 7.815457 19 6 0 2.823830 4.504335 11.347307 20 6 0 0.082103 6.382630 8.731519 21 6 0 -0.222017 6.220320 10.092906 22 6 0 0.669967 5.605220 10.953082 23 6 0 1.901235 5.136368 10.466212 24 6 0 2.218251 5.295687 9.108525 25 6 0 1.316379 5.911625 8.257054 26 6 0 0.141977 9.638340 2.785197 27 6 0 1.235612 9.277508 1.996255 28 6 0 1.340862 9.757305 0.699656 29 6 0 0.393313 10.597935 0.135656 30 6 0 -0.698650 10.969644 0.912705 31 6 0 -0.801536 10.489134 2.207964 32 1 0 4.087560 12.153562 5.120411 33 1 0 0.217380 12.759851 3.713470 34 1 0 1.001440 7.904274 5.321340 35 1 0 -2.127593 8.947767 4.151302 36 1 0 -2.707354 7.259220 9.022940 37 1 0 -1.163365 6.587845 10.488925 38 1 0 0.425246 5.487293 12.003178 39 1 0 3.168548 4.933633 8.730794 40 1 0 1.559502 6.029153 7.206681 41 1 0 1.998653 8.625553 2.401982 42 1 0 0.510924 10.952800 -0.881545 43 1 0 -1.467425 11.630377 0.528859 44 1 0 -0.930433 10.910200 5.097828 45 1 0 0.079033 9.985466 6.222349 46 1 0 -0.412041 6.453662 3.698419 47 1 0 -2.184164 6.486779 3.650050 48 1 0 -1.249541 7.384102 2.443938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815760 0.000000 3 F 8.703681 5.427932 0.000000 4 O 4.659561 4.238715 4.791914 0.000000 5 N 5.390370 3.600102 5.507805 2.963720 0.000000 6 N 6.135922 4.892994 5.724762 3.084943 1.358715 7 N 7.543573 4.792076 5.458714 4.703285 2.198911 8 N 2.566721 5.250928 7.460888 2.821788 4.532733 9 N 9.357652 12.680729 13.318562 9.098748 10.482177 10 C 7.338332 5.398754 5.656220 4.155252 2.083001 11 C 6.380978 3.545400 5.340725 4.035486 1.349074 12 C 3.975791 2.970532 5.839858 2.422907 1.446418 13 C 3.998287 2.872428 4.883960 1.410442 2.493846 14 C 2.847391 3.029877 5.876420 2.443442 3.838528 15 C 3.771236 3.898251 5.605791 2.923865 5.037536 16 C 1.742223 4.197301 7.177248 2.965280 4.309802 17 C 1.712189 6.240578 9.545523 5.013511 5.954716 18 C 2.547231 6.297656 8.828943 4.127457 5.472424 19 C 8.184275 11.548358 12.396902 8.052400 9.460200 20 C 3.979804 7.589284 9.558767 4.816565 6.252746 21 C 4.688140 8.694302 10.936713 6.169997 7.315574 22 C 6.063132 9.923543 11.754277 7.057199 8.253247 23 C 6.765526 10.191273 11.344721 6.842842 8.278469 24 C 6.302525 9.272310 10.023535 5.653111 7.357350 25 C 4.990840 7.946147 9.061475 4.506828 6.293348 26 C 5.217194 2.375061 3.628885 2.354052 2.888455 27 C 6.399977 3.626141 2.350970 2.643263 3.582603 28 C 7.561377 4.079700 1.348294 4.028698 4.536548 29 C 7.787306 3.621195 2.355143 4.943146 4.929645 30 C 6.853381 2.349079 3.612332 4.794156 4.444387 31 C 5.530934 1.359833 4.068634 3.681376 3.438799 32 H 8.230930 6.458328 6.087926 4.839641 3.124656 33 H 6.360960 2.895046 5.497608 4.571650 2.134009 34 H 4.155423 4.774651 5.737122 0.974492 3.388153 35 H 2.828159 2.305426 6.190515 3.360234 4.055676 36 H 2.443681 7.129103 10.621620 6.074499 6.855190 37 H 4.402389 8.711766 11.464523 6.688945 7.584018 38 H 6.754883 10.792008 12.812770 8.092187 9.132660 39 H 7.132687 9.711704 9.866229 5.817907 7.658037 40 H 4.942933 7.317440 8.031904 3.610396 5.720325 41 H 6.562931 4.515597 2.590054 2.247896 3.796533 42 H 8.820026 4.509165 2.598079 5.986823 5.887620 43 H 7.280839 2.561140 4.511860 5.763127 5.137704 44 H 3.793908 2.341441 6.311378 3.365095 2.060190 45 H 3.554783 3.913263 6.706210 2.629122 2.063604 46 H 4.265790 4.735336 5.526746 2.585322 5.206060 47 H 3.565651 4.478019 6.567233 3.919469 5.948657 48 H 4.660402 3.603428 4.854739 3.297074 5.194647 6 7 8 9 10 6 N 0.000000 7 N 2.276556 0.000000 8 N 4.784734 6.683222 0.000000 9 N 9.756055 11.999965 7.639079 0.000000 10 C 1.326647 1.359450 6.093768 10.786662 0.000000 11 C 2.214462 1.323471 5.793930 11.778644 2.084095 12 C 2.449618 3.603276 3.349439 10.036736 3.476833 13 C 3.227782 4.399287 2.987643 10.053560 4.227340 14 C 4.648212 5.841333 2.474373 10.057893 5.722059 15 C 5.704247 6.873713 3.145597 10.341616 6.722023 16 C 4.923351 6.484913 1.307360 8.900899 6.158421 17 C 6.367452 8.128898 2.311283 7.768358 7.655451 18 C 5.647909 7.621404 1.379034 6.869205 6.971703 19 C 8.812023 11.072267 6.480348 1.176353 9.902490 20 C 6.124413 8.277849 2.457985 5.405704 7.427844 21 C 7.163056 9.298622 3.740412 4.841616 8.434793 22 C 7.909533 10.113665 4.881514 3.521027 9.127278 23 C 7.755072 10.019738 5.088816 2.600072 8.923270 24 C 6.805981 9.080529 4.239165 3.521169 7.976539 25 C 5.929663 8.169713 2.855655 4.842946 7.181617 26 C 3.723128 4.151218 4.445481 11.408886 4.320200 27 C 4.025127 4.348082 5.222000 11.625625 4.404195 28 C 5.015478 4.763851 6.570977 12.953822 5.087396 29 C 5.673452 5.008386 7.235328 14.018576 5.651354 30 C 5.459266 4.826457 6.701821 13.848840 5.578875 31 C 4.545684 4.395283 5.369343 12.607889 4.944591 32 H 2.100603 2.149241 6.794959 10.742322 1.081509 33 H 3.241361 2.154277 6.168003 12.582515 3.146368 34 H 3.404354 5.298459 1.989990 8.226848 4.621024 35 H 5.098619 5.951436 3.324701 10.958775 6.061722 36 H 7.246879 8.995197 3.354941 7.724236 8.518544 37 H 7.580194 9.604081 4.089840 5.644797 8.846916 38 H 8.797773 10.967800 5.844011 3.501646 9.991094 39 H 6.974872 9.229679 4.874776 3.502284 8.060786 40 H 5.360051 7.559618 2.495889 5.656994 6.593401 41 H 3.895078 4.625528 4.980653 10.846961 4.364919 42 H 6.587913 5.685620 8.309976 15.030956 6.419398 43 H 6.249265 5.389683 7.455358 14.743019 6.300884 44 H 3.293366 3.930792 3.897413 10.820546 4.122023 45 H 2.611034 4.223983 2.745229 9.088360 3.822359 46 H 5.620741 7.015305 2.953868 9.605550 6.672360 47 H 6.660653 7.853066 3.447084 10.514493 7.721086 48 H 5.934167 6.786974 4.154673 11.301375 6.790389 11 12 13 14 15 11 C 0.000000 12 C 2.516424 0.000000 13 C 3.406782 1.550692 0.000000 14 C 4.723058 2.537247 1.563260 0.000000 15 C 5.851621 3.902453 2.549608 1.528194 0.000000 16 C 5.413020 2.920560 2.515260 1.500209 2.483870 17 C 7.127854 4.677350 4.789501 3.907584 4.701596 18 C 6.753739 4.319112 4.268133 3.664179 4.342374 19 C 10.774810 8.943489 8.955231 8.913294 9.229202 20 C 7.587969 5.315610 5.292493 4.924394 5.457287 21 C 8.629797 6.410521 6.567628 6.147502 6.738858 22 C 9.577937 7.490989 7.636115 7.344237 7.850472 23 C 9.612504 7.653489 7.657092 7.541131 7.907679 24 C 8.691055 6.765806 6.598978 6.587296 6.853219 25 C 7.639172 5.550324 5.332880 5.223825 5.550562 26 C 3.228246 2.517503 1.519739 2.534147 3.010562 27 C 3.802295 3.593022 2.533365 3.616175 3.660673 28 C 4.374009 4.728492 3.805696 4.765811 4.673690 29 C 4.488868 5.081142 4.348656 5.127641 5.142455 30 C 4.001826 4.383854 3.844151 4.431708 4.702646 31 C 3.340289 3.097061 2.555408 3.134848 3.673053 32 H 3.128227 4.465955 5.132659 6.640419 7.562748 33 H 1.081913 2.836588 3.653008 4.748193 5.876312 34 H 4.614243 2.645789 1.926276 2.488838 3.037914 35 H 4.715263 2.756073 2.164416 1.094238 2.151076 36 H 8.004334 5.616800 5.841148 4.943714 5.712465 37 H 8.848814 6.598307 6.876131 6.320602 7.013391 38 H 10.436466 8.377082 8.611082 8.279158 8.824111 39 H 8.957506 7.202026 6.927010 7.060047 7.200562 40 H 7.041292 5.014646 4.582453 4.590939 4.792414 41 H 4.252367 3.842825 2.731542 3.855264 3.786393 42 H 5.305672 6.128125 5.432110 6.178781 6.110706 43 H 4.541600 5.057316 4.691914 5.111276 5.432452 44 H 2.669163 1.091930 2.190372 2.715305 4.165192 45 H 3.300539 1.092453 2.172676 2.819890 4.210082 46 H 6.135797 4.195490 2.777953 2.165451 1.092596 47 H 6.770139 4.701185 3.505340 2.169923 1.092200 48 H 5.792705 4.235713 2.808189 2.170137 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.429515 0.000000 18 C 2.226762 1.375372 0.000000 19 C 7.733967 6.605794 5.692854 0.000000 20 C 3.590334 2.532459 1.463552 4.229351 0.000000 21 C 4.723016 3.010243 2.498919 3.714205 1.404353 22 C 5.977594 4.391457 3.769225 2.450814 2.425962 23 C 6.326342 5.207024 4.269138 1.423719 2.805632 24 C 5.537401 4.951827 3.761011 2.450532 2.426254 25 C 4.153655 3.776115 2.485107 3.715177 1.403710 26 C 3.854744 6.214260 5.755544 10.337314 6.779526 27 C 4.877505 7.235945 6.581733 10.618276 7.421232 28 C 6.129916 8.523144 7.933011 11.965173 8.802484 29 C 6.572852 8.959553 8.561620 12.990016 9.578858 30 C 5.858093 8.163618 7.950978 12.770630 9.098578 31 C 4.512078 6.796749 6.590403 11.510373 7.758928 32 H 7.008567 8.400112 7.617259 9.943938 7.898572 33 H 5.565750 7.330644 7.131061 11.542210 8.115915 34 H 2.481177 4.238933 3.233428 7.154926 3.845764 35 H 2.115153 4.248341 4.326893 9.800161 5.695706 36 H 3.488280 1.080459 2.219161 6.601976 2.938436 37 H 4.833709 2.704881 2.726237 4.579908 2.163741 38 H 6.867246 5.048183 4.643241 2.673870 3.409270 39 H 6.178174 5.896301 4.631344 2.673811 3.409654 40 H 3.770998 4.056269 2.687070 4.590031 2.152391 41 H 4.907957 7.161561 6.327145 9.883532 6.983331 42 H 7.637704 10.026679 9.639956 14.017028 10.652763 43 H 6.498751 8.708121 8.640261 13.646764 9.860199 44 H 3.153342 4.788225 4.740182 9.704926 5.893032 45 H 2.610994 3.907329 3.488836 7.990113 4.390486 46 H 2.768155 4.829046 4.180841 8.530898 5.057798 47 H 2.707259 4.544254 4.404083 9.394565 5.564902 48 H 3.437391 5.731613 5.397449 10.205655 6.504606 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789061 2.428041 1.403281 0.000000 25 C 2.415017 2.789319 2.413185 1.384831 0.000000 26 C 8.075763 9.124646 9.075281 7.946951 6.723751 27 C 8.776493 9.696927 9.451575 8.210046 7.108677 28 C 10.158051 11.082538 10.819090 9.559546 8.479629 29 C 10.894447 11.917233 11.782315 10.580956 9.421818 30 C 10.346948 11.465571 11.491562 10.386220 9.142393 31 C 8.985039 10.123982 10.205672 9.149248 7.875953 32 H 8.860108 9.411735 9.088378 8.150448 7.515300 33 H 9.146352 10.188502 10.322422 9.424641 8.291572 34 H 5.205803 6.091965 5.911061 4.756903 3.562057 35 H 6.809760 8.078562 8.404540 7.536451 6.159244 36 H 2.898455 4.226992 5.275285 5.303242 4.311962 37 H 1.085376 2.131220 3.391028 3.874338 3.404063 38 H 2.146024 1.084665 2.159619 3.410366 3.873967 39 H 3.873867 3.410645 2.158440 1.084817 2.147424 40 H 3.397153 3.873824 3.396821 2.142180 1.084530 41 H 8.358638 9.165649 8.787247 7.490925 6.489435 42 H 11.973811 12.987698 12.827137 11.606869 10.467865 43 H 11.058515 12.228466 12.339815 11.283758 10.008930 44 H 6.888224 8.061519 8.377054 7.584369 6.325711 45 H 5.408157 6.474224 6.696607 5.907647 4.718816 46 H 6.401563 7.383815 7.272519 6.126058 4.905343 47 H 6.740282 7.890341 8.060655 7.113009 5.814558 48 H 7.804928 8.902497 8.907109 7.797678 6.522610 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386525 0.000000 29 C 2.829146 2.432042 1.386580 0.000000 30 C 2.446477 2.789046 2.382176 1.390812 0.000000 31 C 1.395444 2.379671 2.720374 2.394570 1.385342 32 H 5.229454 5.115236 5.729701 6.396501 6.481840 33 H 3.257485 4.014018 4.400065 4.183968 3.447932 34 H 3.190248 3.605107 4.990881 5.875113 5.632305 35 H 2.737531 4.008005 4.959777 5.020303 4.076564 36 H 7.258673 8.306309 9.586737 9.987241 9.142103 37 H 8.387899 9.225769 10.589920 11.211345 10.541352 38 H 10.113486 10.731306 12.117795 12.921214 12.422475 39 H 8.163609 8.243755 9.545021 10.661269 10.607128 40 H 5.880912 6.148597 7.502552 8.499010 8.313954 41 H 2.149380 1.082538 2.147432 3.406412 3.871453 42 H 3.912663 3.407861 2.149001 1.083724 2.163951 43 H 3.413129 3.872423 3.379948 2.163999 1.083938 44 H 2.848851 4.120338 5.082505 5.145189 4.191958 45 H 3.455209 4.438328 5.669604 6.125499 5.455797 46 H 3.359030 3.685950 4.793673 5.524208 5.313797 47 H 4.011389 4.713605 5.641540 5.991324 5.458561 48 H 2.671024 3.156167 3.922346 4.284374 3.937545 31 32 33 34 35 31 C 0.000000 32 H 5.929243 0.000000 33 H 2.908761 4.162375 0.000000 34 H 4.430049 5.255564 5.174614 0.000000 35 H 2.812615 7.060057 4.496952 3.499815 0.000000 36 H 7.778713 9.238786 8.185444 5.279497 5.188465 37 H 9.161074 9.347210 9.268598 5.755284 6.831136 38 H 11.066599 10.257882 11.029623 7.128867 8.952308 39 H 9.443117 8.124458 9.753596 5.014523 8.070571 40 H 7.103034 6.946364 7.701047 2.716988 5.607879 41 H 3.369218 4.919373 4.688854 3.168174 4.493311 42 H 3.388599 7.089262 4.946288 6.928918 6.025901 43 H 2.136642 7.225921 3.775715 6.553397 4.555691 44 H 2.923221 5.169788 2.579754 3.580178 2.486010 45 H 4.140576 4.688624 3.743105 2.448267 3.199258 46 H 4.319513 7.399819 6.337540 2.595395 3.060846 47 H 4.473267 8.579563 6.717356 3.866597 2.512154 48 H 3.146048 7.641721 5.715090 3.690113 2.476109 36 37 38 39 40 36 H 0.000000 37 H 2.232434 0.000000 38 H 4.672765 2.455170 0.000000 39 H 6.326131 4.959124 4.305896 0.000000 40 H 4.797700 4.301077 4.958481 2.472269 0.000000 41 H 8.237138 8.919038 10.222879 7.419757 5.478985 42 H 11.049827 12.294050 13.996256 11.648622 9.526868 43 H 9.632957 11.167923 13.152174 11.558995 9.226555 44 H 5.647442 6.913822 8.884235 8.106753 5.871257 45 H 4.799966 5.593840 7.332898 6.431051 4.337408 46 H 5.853879 6.833261 8.402615 6.360495 4.046614 47 H 5.453287 6.915378 8.808106 7.541733 5.184021 48 H 6.739739 8.084755 9.888471 8.065288 5.693007 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954922 2.522343 0.000000 44 H 4.589851 6.150791 4.656447 0.000000 45 H 4.486592 7.182450 6.124794 1.771638 0.000000 46 H 3.494182 6.486153 6.161033 4.699766 4.368640 47 H 4.860863 6.909718 6.059056 4.820224 4.896896 48 H 3.477603 5.185912 4.663245 4.424740 4.775835 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772244 1.770146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403222 0.0701466 0.0646208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8486552250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000490 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1276 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2035 993. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980250 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005455 -0.000026055 0.000015091 2 9 0.000012654 0.000021214 0.000012605 3 9 -0.000003174 0.000000294 -0.000000404 4 8 -0.000064817 -0.000064073 0.000101449 5 7 -0.000127616 0.000163349 0.000056408 6 7 0.000033629 -0.000066377 -0.000120777 7 7 0.000002249 -0.000009321 -0.000008763 8 7 0.000011023 0.000018115 0.000000286 9 7 -0.010048722 0.006889508 -0.009597500 10 6 0.000002686 -0.000010153 -0.000017147 11 6 -0.000016819 0.000035631 0.000032202 12 6 -0.000001500 -0.000044952 -0.000048304 13 6 0.000026931 -0.000012486 -0.000001653 14 6 -0.000045376 0.000023300 -0.000108093 15 6 -0.000011296 -0.000006232 0.000007960 16 6 0.000014321 0.000010464 0.000013353 17 6 -0.000016166 0.000004568 0.000000342 18 6 0.000025606 -0.000011410 0.000002641 19 6 0.009782257 -0.006702285 0.009334040 20 6 -0.000041614 0.000027916 -0.000037359 21 6 0.000031739 -0.000032178 0.000075481 22 6 -0.000193052 0.000078061 0.000065365 23 6 0.000336293 -0.000229890 0.000323177 24 6 0.000043082 0.000030374 -0.000218882 25 6 0.000074142 -0.000037674 0.000023104 26 6 0.000141233 0.000021842 0.000019446 27 6 -0.000036433 -0.000057497 -0.000021801 28 6 -0.000003838 -0.000002632 -0.000001830 29 6 -0.000003762 -0.000002103 -0.000000611 30 6 -0.000005515 -0.000003203 -0.000000462 31 6 0.000020932 0.000027885 0.000007601 32 1 -0.000000567 0.000001433 -0.000000008 33 1 -0.000006874 0.000000749 0.000010993 34 1 0.000004246 0.000007459 -0.000000980 35 1 0.000009048 0.000012458 -0.000006593 36 1 0.000000626 0.000002767 0.000003198 37 1 0.000009729 -0.000004625 0.000007132 38 1 0.000003933 0.000002016 -0.000007760 39 1 -0.000005917 0.000002528 -0.000000235 40 1 0.000007080 -0.000004112 0.000004209 41 1 0.000001127 0.000004085 0.000000134 42 1 -0.000004180 -0.000001560 -0.000000685 43 1 -0.000001330 0.000001606 0.000001548 44 1 -0.000080511 -0.000125019 0.000063687 45 1 0.000133335 0.000065784 0.000013426 46 1 -0.000003867 -0.000002503 0.000003932 47 1 -0.000002866 0.000002157 -0.000001579 48 1 0.000003367 0.000000775 0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010048722 RMS 0.001804446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510950 RMS 0.000962900 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 Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317325 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56971 0.00000 0.00000 0.00001 0.00001 2.56972 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66535 0.00000 0.00000 0.00001 0.00001 2.66535 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56760 -0.00000 0.00000 -0.00000 -0.00000 2.56760 R8 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R9 2.73333 -0.00000 0.00000 -0.00001 -0.00001 2.73332 R10 2.50700 0.00000 0.00000 0.00000 0.00000 2.50700 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50100 -0.00000 0.00000 -0.00000 -0.00000 2.50099 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93038 0.00000 0.00000 0.00001 0.00001 2.93039 R19 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 -0.00000 0.00000 -0.00000 -0.00000 2.83498 R25 2.06781 0.00000 0.00000 0.00000 0.00000 2.06782 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05105 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63701 -0.00000 0.00000 -0.00001 -0.00001 2.63700 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85529 0.00000 0.00000 0.00000 0.00000 1.85530 A3 1.91519 0.00000 0.00000 0.00001 0.00001 1.91519 A4 2.12317 0.00001 0.00000 0.00003 0.00003 2.12320 A5 2.23974 -0.00002 0.00000 -0.00005 -0.00005 2.23969 A6 1.77549 -0.00000 0.00000 -0.00001 -0.00001 1.77548 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02255 0.00000 0.00000 0.00000 0.00000 2.02255 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13600 -0.00001 0.00000 -0.00002 -0.00002 2.13597 A14 2.21453 0.00001 0.00000 0.00003 0.00003 2.21456 A15 1.96490 0.00001 0.00000 0.00002 0.00002 1.96492 A16 1.87958 -0.00001 0.00000 -0.00004 -0.00004 1.87953 A17 1.88372 0.00001 0.00000 0.00005 0.00005 1.88377 A18 1.93326 0.00000 0.00000 0.00000 0.00000 1.93326 A19 1.90846 -0.00001 0.00000 -0.00002 -0.00002 1.90844 A20 1.89188 -0.00000 0.00000 -0.00001 -0.00001 1.89187 A21 1.91509 -0.00000 0.00000 -0.00000 -0.00000 1.91509 A22 1.92688 0.00000 0.00000 0.00001 0.00001 1.92689 A23 1.86487 -0.00000 0.00000 -0.00001 -0.00001 1.86486 A24 1.90476 -0.00001 0.00000 -0.00002 -0.00002 1.90473 A25 1.92247 0.00001 0.00000 0.00005 0.00005 1.92251 A26 1.92960 -0.00001 0.00000 -0.00003 -0.00003 1.92957 A27 1.93935 0.00000 0.00000 0.00001 0.00001 1.93936 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88077 -0.00001 0.00000 -0.00002 -0.00002 1.88075 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90417 0.00000 0.00000 0.00001 0.00001 1.90417 A32 1.88859 -0.00000 0.00000 -0.00000 -0.00000 1.88858 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88845 0.00000 0.00000 0.00000 0.00000 1.88845 A39 1.98743 0.00000 0.00000 0.00002 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031960 0.000006 NO RMS Displacement 0.003173 0.000004 NO Predicted change in Energy=-8.215036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897529 8.113245 6.742129 2 9 0 -1.863900 10.898376 2.951779 3 9 0 2.407993 9.390550 -0.038167 4 8 0 1.164437 8.351557 4.471438 5 7 0 1.093660 11.272689 4.968657 6 7 0 2.342790 11.031150 5.445563 7 7 0 2.322877 12.898614 4.143676 8 7 0 -0.468730 7.312161 6.524559 9 7 0 3.569087 3.993747 12.058863 10 6 0 3.030760 12.037070 4.921332 11 6 0 1.107353 12.377587 4.194695 12 6 0 0.002854 10.350506 5.196309 13 6 0 0.027095 9.146648 4.219171 14 6 0 -1.277800 8.306842 4.408322 15 6 0 -1.281542 7.081965 3.494519 16 6 0 -1.424223 7.885182 5.840590 17 6 0 -2.154322 7.389323 8.104129 18 6 0 -0.859306 7.026612 7.815926 19 6 0 2.824070 4.504321 11.347161 20 6 0 0.082778 6.382228 8.731910 21 6 0 -0.221423 6.219898 10.093379 22 6 0 0.670426 5.604886 10.953538 23 6 0 1.901925 5.136018 10.466514 24 6 0 2.219030 5.295390 9.108574 25 6 0 1.317135 5.911276 8.257299 26 6 0 0.142318 9.638066 2.785701 27 6 0 1.235746 9.277095 1.996535 28 6 0 1.340809 9.756916 0.699929 29 6 0 0.393277 10.597708 0.136142 30 6 0 -0.698469 10.969569 0.913423 31 6 0 -0.801169 10.489030 2.208684 32 1 0 4.087612 12.154253 5.118802 33 1 0 0.216329 12.759788 3.714554 34 1 0 1.002096 7.903890 5.321649 35 1 0 -2.127079 8.947439 4.151959 36 1 0 -2.706649 7.258664 9.023510 37 1 0 -1.162785 6.587392 10.489368 38 1 0 0.425691 5.486941 12.003615 39 1 0 3.169317 4.933395 8.730799 40 1 0 1.560194 6.028864 7.206925 41 1 0 1.998766 8.625010 2.402088 42 1 0 0.510740 10.952587 -0.881071 43 1 0 -1.467210 11.630448 0.529758 44 1 0 -0.930045 10.909535 5.098870 45 1 0 0.080122 9.984968 6.222888 46 1 0 -0.411589 6.453324 3.698868 47 1 0 -2.183714 6.486465 3.650620 48 1 0 -1.249161 7.383822 2.444479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815817 0.000000 3 F 8.703590 5.427927 0.000000 4 O 4.659656 4.238687 4.791918 0.000000 5 N 5.390444 3.599315 5.508012 2.963992 0.000000 6 N 6.136464 4.892118 5.724257 3.085069 1.358714 7 N 7.543497 4.790685 5.459081 4.703736 2.198908 8 N 2.566737 5.250923 7.460873 2.821858 4.532955 9 N 9.330330 12.654257 13.297059 9.074242 10.458574 10 C 7.338686 5.397542 5.655842 4.155547 2.082996 11 C 6.380683 3.544185 5.341458 4.035934 1.349075 12 C 3.975817 2.970327 5.840030 2.422913 1.446411 13 C 3.998332 2.872402 4.883963 1.410445 2.493861 14 C 2.847394 3.030029 5.876288 2.443461 3.838496 15 C 3.771196 3.898551 5.605543 2.923876 5.037543 16 C 1.742244 4.197365 7.177172 2.965340 4.309897 17 C 1.712152 6.240553 9.545503 5.013631 5.954923 18 C 2.547187 6.297593 8.828943 4.127543 5.472677 19 C 8.183358 11.547443 12.396534 8.051781 9.459939 20 C 3.979683 7.589140 9.558812 4.816623 6.253044 21 C 4.687982 8.694154 10.936868 6.170153 7.315936 22 C 6.062849 9.923305 11.754487 7.057327 8.253601 23 C 6.765330 10.191047 11.344844 6.842844 8.278796 24 C 6.302345 9.271995 10.023419 5.652907 7.357546 25 C 4.990771 7.945985 9.061462 4.506776 6.293637 26 C 5.217190 2.375052 3.628882 2.354048 2.888311 27 C 6.399935 3.626133 2.350968 2.643265 3.582749 28 C 7.561305 4.079696 1.348292 4.028700 4.536594 29 C 7.787235 3.621197 2.355142 4.943145 4.929436 30 C 6.853340 2.349084 3.612330 4.794150 4.443932 31 C 5.530932 1.359836 4.068626 3.681365 3.438306 32 H 8.231472 6.457066 6.087159 4.839889 3.124651 33 H 6.360242 2.893792 5.498915 4.572120 2.133998 34 H 4.155559 4.774637 5.737102 0.974484 3.388480 35 H 2.828153 2.305612 6.190346 3.360241 4.055484 36 H 2.443654 7.129070 10.621605 6.074626 6.855406 37 H 4.402200 8.711566 11.464604 6.689074 7.584313 38 H 6.754591 10.791736 12.812970 8.092308 9.133001 39 H 7.132523 9.711403 9.866135 5.817692 7.658245 40 H 4.942871 7.317296 8.031877 3.610320 5.720594 41 H 6.562893 4.515588 2.590051 2.247909 3.796932 42 H 8.819940 4.509168 2.598079 5.986822 5.887408 43 H 7.280802 2.561149 4.511860 5.763118 5.137107 44 H 3.793485 2.341411 6.311812 3.365082 2.060151 45 H 3.555189 3.913270 6.706200 2.628943 2.063633 46 H 4.265755 4.735592 5.526552 2.585346 5.206190 47 H 3.565582 4.478350 6.566935 3.919493 5.948642 48 H 4.660361 3.603795 4.854406 3.297048 5.194571 6 7 8 9 10 6 N 0.000000 7 N 2.276560 0.000000 8 N 4.785369 6.683571 0.000000 9 N 9.734711 11.979144 7.612119 0.000000 10 C 1.326648 1.359450 6.094386 10.767042 0.000000 11 C 2.214467 1.323468 5.794036 11.755597 2.084094 12 C 2.449633 3.603247 3.349356 10.011048 3.476827 13 C 3.227667 4.399269 2.987641 10.027905 4.227243 14 C 4.648268 5.841171 2.474357 10.031245 5.722016 15 C 5.704246 6.873619 3.145600 10.315701 6.721965 16 C 4.923774 6.484965 1.307339 8.873745 6.158741 17 C 6.368273 8.129132 2.311323 7.741271 7.656163 18 C 5.648749 7.621818 1.379027 6.841890 6.972516 19 C 8.812491 11.072739 6.479505 1.149894 9.903349 20 C 6.125374 8.278479 2.457912 5.378458 7.428885 21 C 7.164184 9.299337 3.740410 4.815273 8.436009 22 C 7.910685 10.114508 4.881425 3.495676 9.128618 23 C 7.756088 10.020648 5.088675 2.572895 8.924564 24 C 6.806755 9.081300 4.238933 3.495874 7.977603 25 C 5.930510 8.170453 2.855552 4.816648 7.182656 26 C 3.722583 4.150916 4.445478 11.383876 4.319634 27 C 4.024680 4.348271 5.221993 11.602099 4.403859 28 C 5.014846 4.763834 6.570965 12.930767 5.086775 29 C 5.672603 5.007779 7.235313 13.994619 5.650321 30 C 5.458327 4.825378 6.701811 13.823711 5.577638 31 C 4.544860 4.394308 5.369338 12.582284 4.943538 32 H 2.100604 2.149240 6.795753 10.725073 1.081509 33 H 3.241360 2.154289 6.167826 12.558342 3.146372 34 H 3.404786 5.298995 1.990092 8.201751 4.621570 35 H 5.098528 5.950963 3.324679 10.931812 6.061441 36 H 7.247772 8.995440 3.354981 7.697916 8.519325 37 H 7.581293 9.604642 4.089830 5.619691 8.848041 38 H 8.798953 10.968630 5.843925 3.480463 9.992463 39 H 6.975568 9.230540 4.874568 3.481202 8.061851 40 H 5.360757 7.560333 2.495798 5.631932 6.594318 41 H 3.894946 4.626215 4.980651 10.824409 4.365061 42 H 6.587023 5.684975 8.309960 15.007360 6.418294 43 H 6.248231 5.388265 7.455348 14.717465 6.299444 44 H 3.293393 3.930691 3.896986 10.794065 4.121994 45 H 2.611206 4.224026 2.745203 9.062352 3.822490 46 H 5.620857 7.015477 2.953878 9.580440 6.672511 47 H 6.660722 7.852905 3.447096 10.488418 7.721053 48 H 5.933937 6.786725 4.154668 11.275838 6.790084 11 12 13 14 15 11 C 0.000000 12 C 2.516387 0.000000 13 C 3.406835 1.550697 0.000000 14 C 4.722876 2.537235 1.563266 0.000000 15 C 5.851554 3.902451 2.549620 1.528193 0.000000 16 C 5.412906 2.920526 2.515277 1.500209 2.483860 17 C 7.127761 4.677332 4.789538 3.907572 4.701565 18 C 6.753814 4.319026 4.268127 3.664135 4.342338 19 C 10.774656 8.942602 8.954469 8.912462 9.228450 20 C 7.588175 5.315458 5.292441 4.924299 5.457221 21 C 8.630020 6.410423 6.567644 6.147449 6.738840 22 C 9.578223 7.490812 7.636076 7.344113 7.850408 23 C 9.612876 7.653263 7.656987 7.540986 7.907584 24 C 8.691349 6.765461 6.598715 6.587035 6.852990 25 C 7.639499 5.550114 5.332759 5.223700 5.550469 26 C 3.228239 2.517548 1.519738 2.534126 3.010557 27 C 3.802820 3.593158 2.533370 3.616078 3.660504 28 C 4.374449 4.728626 3.805698 4.765711 4.673523 29 C 4.488845 5.081223 4.348654 5.127582 5.142389 30 C 4.001281 4.383857 3.844145 4.431711 4.702712 31 C 3.339662 3.097022 2.555400 3.134890 3.673176 32 H 3.128225 4.465955 5.132526 6.640406 7.562686 33 H 1.081914 2.836513 3.653112 4.747890 5.876198 34 H 4.614658 2.645775 1.926274 2.488868 3.037922 35 H 4.714795 2.756062 2.164409 1.094241 2.151082 36 H 8.004214 5.616793 5.841191 4.943707 5.712433 37 H 8.848887 6.598198 6.876116 6.320510 7.013317 38 H 10.436709 8.376901 8.611034 8.279021 8.824027 39 H 8.957898 7.201681 6.926749 7.059802 7.200356 40 H 7.041653 5.014427 4.582318 4.590813 4.792332 41 H 4.253221 3.843003 2.731554 3.855138 3.786135 42 H 5.305655 6.128213 5.432108 6.178716 6.110628 43 H 4.540744 5.057275 4.691906 5.111311 5.432585 44 H 2.669027 1.091929 2.190379 2.715106 4.165067 45 H 3.300515 1.092453 2.172665 2.820055 4.210172 46 H 6.135953 4.195488 2.777976 2.165450 1.092596 47 H 6.769967 4.701175 3.505352 2.169923 1.092200 48 H 5.792590 4.235720 2.808186 2.170130 1.093047 16 17 18 19 20 16 C 0.000000 17 C 2.429513 0.000000 18 C 2.226708 1.375386 0.000000 19 C 7.733082 6.604914 5.691998 0.000000 20 C 3.590217 2.532384 1.463482 4.228565 0.000000 21 C 4.722935 3.010111 2.498894 3.713517 1.404453 22 C 5.977420 4.391190 3.769084 2.450380 2.425948 23 C 6.326164 5.206860 4.269000 1.423001 2.805564 24 C 5.537151 4.951735 3.760881 2.450130 2.426246 25 C 4.153532 3.776122 2.485091 3.714515 1.403812 26 C 3.854737 6.214264 5.755528 10.336621 6.779486 27 C 4.877460 7.235948 6.581734 10.617738 7.421244 28 C 6.129860 8.523122 7.932999 11.964672 8.802492 29 C 6.572810 8.959510 8.561587 12.989422 9.578826 30 C 5.858083 8.163573 7.950932 12.769910 9.098504 31 C 4.512091 6.796726 6.590363 11.509599 7.758844 32 H 7.009014 8.401100 7.618345 9.945374 7.899969 33 H 5.565359 7.330092 7.130746 11.541652 8.115723 34 H 2.481265 4.239098 3.233551 7.154261 3.845839 35 H 2.115153 4.248307 4.326832 9.799292 5.695588 36 H 3.488284 1.080462 2.219185 6.601107 2.938379 37 H 4.833606 2.704738 2.726226 4.579302 2.163834 38 H 6.867068 5.047922 4.643118 2.673705 3.409279 39 H 6.177942 5.896222 4.631237 2.673696 3.409669 40 H 3.770880 4.056286 2.687074 4.589463 2.152488 41 H 4.907902 7.161588 6.327171 9.883094 6.983389 42 H 7.637655 10.026626 9.639920 14.016465 10.652734 43 H 6.498754 8.708063 8.640203 13.645988 9.860100 44 H 3.152947 4.787727 4.739672 9.703674 5.892478 45 H 2.611189 3.907581 3.488863 7.989050 4.390323 46 H 2.768143 4.829030 4.180822 8.530210 5.057763 47 H 2.707250 4.544201 4.404042 9.393803 5.564832 48 H 3.437379 5.731578 5.397409 10.204925 6.504540 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789332 2.428549 1.403551 0.000000 25 C 2.415284 2.789589 2.413221 1.384703 0.000000 26 C 8.075787 9.124637 9.075216 7.946716 6.723656 27 C 8.776598 9.697041 9.451607 8.209868 7.108624 28 C 10.158147 11.082656 10.819137 9.559383 8.479584 29 C 10.894478 11.917263 11.782304 10.580761 9.421749 30 C 10.346909 11.465496 11.491472 10.385982 9.142292 31 C 8.984988 10.123879 10.205548 9.148988 7.875836 32 H 8.861759 9.413581 9.090153 8.151925 7.516680 33 H 9.146102 10.188313 10.322406 9.424622 8.291587 34 H 5.205980 6.092093 5.911044 4.756680 3.561994 35 H 6.809660 8.078377 8.404369 7.536191 6.159116 36 H 2.898275 4.226657 5.275115 5.303206 4.312002 37 H 1.085366 2.131064 3.391085 3.874601 3.404301 38 H 2.145923 1.084651 2.159882 3.410868 3.874224 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874088 3.396893 2.142037 1.084524 41 H 8.358813 9.165857 8.787344 7.490784 6.489413 42 H 11.973845 12.987740 12.827142 11.606686 10.467803 43 H 11.058430 12.228331 12.339685 11.283502 10.008816 44 H 6.887667 8.060890 8.376465 7.583735 6.325194 45 H 5.408085 6.473996 6.696242 5.907136 4.718474 46 H 6.401595 7.383823 7.272460 6.125838 4.905262 47 H 6.740236 7.890241 8.060556 7.112811 5.814488 48 H 7.804911 8.902444 8.907021 7.797440 6.522511 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386525 0.000000 29 C 2.829144 2.432043 1.386580 0.000000 30 C 2.446476 2.789047 2.382176 1.390811 0.000000 31 C 1.395440 2.379666 2.720367 2.394565 1.385340 32 H 5.228757 5.114658 5.728751 6.395142 6.480374 33 H 3.257820 4.014965 4.401097 4.184607 3.447908 34 H 3.190238 3.605089 4.990864 5.875100 5.632297 35 H 2.737479 4.007882 4.959638 5.020196 4.076525 36 H 7.258679 8.306318 9.586719 9.987196 9.142052 37 H 8.387872 9.225815 10.589947 11.211300 10.541242 38 H 10.113460 10.731407 12.117897 12.921219 12.422371 39 H 8.163385 8.243588 9.544877 10.661097 10.606910 40 H 5.880810 6.148531 7.502499 8.498941 8.313861 41 H 2.149382 1.082538 2.147431 3.406412 3.871454 42 H 3.912661 3.407862 2.149001 1.083724 2.163951 43 H 3.413128 3.872425 3.379948 2.164000 1.083938 44 H 2.849095 4.120678 5.082911 5.145589 4.192278 45 H 3.455208 4.438311 5.669604 6.125520 5.455828 46 H 3.359058 3.685829 4.793564 5.524197 5.313895 47 H 4.011371 4.713419 5.641337 5.991224 5.458610 48 H 2.671004 3.155930 3.922113 4.284283 3.937636 31 32 33 34 35 31 C 0.000000 32 H 5.928063 0.000000 33 H 2.908485 4.162381 0.000000 34 H 4.430041 5.256152 5.174932 0.000000 35 H 2.812625 7.059804 4.496319 3.499844 0.000000 36 H 7.778687 9.239888 8.184814 5.279667 5.188436 37 H 9.160965 9.348774 9.268146 5.755449 6.830991 38 H 11.066470 10.259794 11.029355 7.128994 8.952105 39 H 9.442872 8.125921 9.753732 5.014279 8.070325 40 H 7.102924 6.947552 7.701166 2.716884 5.607752 41 H 3.369215 4.919285 4.689993 3.168155 4.493174 42 H 3.388595 7.087770 4.946961 6.928905 6.025786 43 H 2.136642 7.224247 3.775267 6.553391 4.555689 44 H 2.923458 5.169778 2.579523 3.580042 2.485830 45 H 4.140602 4.688793 3.742982 2.448091 3.199524 46 H 4.319646 7.399974 6.337666 2.595393 3.060851 47 H 4.473381 8.579563 6.717058 3.866629 2.512159 48 H 3.146206 7.641345 5.715046 3.690086 2.476111 36 37 38 39 40 36 H 0.000000 37 H 2.232233 0.000000 38 H 4.672427 2.455034 0.000000 39 H 6.326100 4.959373 4.306416 0.000000 40 H 4.797743 4.301279 4.958731 2.472150 0.000000 41 H 8.237176 8.919159 10.223080 7.419623 5.478939 42 H 11.049769 12.294002 13.996273 11.648466 9.526808 43 H 9.632888 11.167763 13.152002 11.558762 9.226455 44 H 5.646944 6.913216 8.883583 8.106167 5.870786 45 H 4.800241 5.593853 7.332699 6.430485 4.337015 46 H 5.853860 6.833239 8.402604 6.360299 4.046549 47 H 5.453228 6.915270 8.807983 7.541564 5.183970 48 H 6.739702 8.084677 9.888395 8.065071 5.692915 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954923 2.522344 0.000000 44 H 4.590166 6.151212 4.656721 0.000000 45 H 4.486557 7.182475 6.124832 1.771632 0.000000 46 H 3.493948 6.486132 6.161186 4.699640 4.368634 47 H 4.860591 6.909599 6.059185 4.820027 4.897044 48 H 3.477265 5.185809 4.663425 4.424734 4.775911 46 47 48 46 H 0.000000 47 H 1.773091 0.000000 48 H 1.772243 1.770146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404895 0.0701931 0.0646728 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7353742575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000614 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2434. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2409 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2419 622. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905707 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006381 0.000006063 -0.000062397 2 9 0.000011987 0.000023510 0.000011217 3 9 -0.000000505 -0.000000391 -0.000002624 4 8 -0.000057465 -0.000057788 0.000091108 5 7 -0.000127103 0.000165121 0.000054618 6 7 0.000031403 -0.000065403 -0.000121847 7 7 0.000006377 -0.000007642 -0.000008779 8 7 -0.000000712 0.000024715 0.000024444 9 7 0.030540896 -0.020928888 0.029151418 10 6 0.000003416 -0.000007886 -0.000018647 11 6 -0.000017456 0.000033140 0.000035081 12 6 -0.000004645 -0.000048439 -0.000047591 13 6 0.000017174 -0.000019499 -0.000002137 14 6 -0.000043697 0.000018055 -0.000104620 15 6 -0.000008964 0.000002891 0.000003945 16 6 -0.000054050 0.000045469 -0.000010545 17 6 0.000051362 -0.000024528 0.000001046 18 6 -0.000075929 0.000025131 -0.000009560 19 6 -0.029705330 0.020361491 -0.028362207 20 6 0.000133431 -0.000082637 0.000115467 21 6 -0.000087789 0.000097168 -0.000228531 22 6 0.000598550 -0.000235555 -0.000198526 23 6 -0.001011457 0.000698496 -0.000984982 24 6 -0.000123026 -0.000091742 0.000661341 25 6 -0.000219688 0.000116956 -0.000071166 26 6 0.000146255 0.000023760 0.000023663 27 6 -0.000037901 -0.000056798 -0.000023863 28 6 -0.000006822 -0.000001748 -0.000000721 29 6 -0.000002388 -0.000002638 -0.000001582 30 6 -0.000006749 -0.000002766 -0.000000186 31 6 0.000021865 0.000027484 0.000007448 32 1 -0.000000277 0.000001687 -0.000000126 33 1 -0.000006702 0.000000487 0.000010842 34 1 -0.000008081 -0.000000645 0.000013405 35 1 0.000009169 0.000012758 -0.000009218 36 1 0.000007550 -0.000000117 -0.000000692 37 1 -0.000018636 0.000015039 -0.000017542 38 1 0.000001762 -0.000004780 0.000023907 39 1 0.000023637 -0.000009061 -0.000005474 40 1 -0.000017962 0.000011521 -0.000015038 41 1 0.000001077 0.000003814 0.000001315 42 1 -0.000004103 -0.000001548 -0.000000925 43 1 -0.000001418 0.000001822 0.000001258 44 1 -0.000081007 -0.000126366 0.000064657 45 1 0.000133153 0.000063489 0.000012260 46 1 -0.000003205 -0.000003206 0.000004085 47 1 -0.000003753 0.000002567 -0.000000084 48 1 0.000004135 -0.000002559 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.030540896 RMS 0.005480874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121729 RMS 0.002924071 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 -- RFO/linear search Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315079 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56972 0.00000 0.00000 0.00000 0.00000 2.56972 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66535 -0.00000 0.00000 -0.00000 -0.00000 2.66535 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56760 -0.00000 0.00000 -0.00000 -0.00000 2.56760 R8 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.50700 0.00000 0.00000 0.00000 0.00000 2.50701 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50099 0.00000 0.00000 0.00000 0.00000 2.50100 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93039 -0.00000 0.00000 -0.00000 -0.00000 2.93039 R19 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95413 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88787 R24 2.83498 0.00000 0.00000 0.00000 0.00000 2.83499 R25 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05105 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85530 -0.00001 0.00000 -0.00002 -0.00002 1.85528 A3 1.91519 -0.00000 0.00000 -0.00000 -0.00000 1.91519 A4 2.12320 0.00001 0.00000 0.00001 0.00001 2.12322 A5 2.23969 -0.00002 0.00000 -0.00002 -0.00002 2.23967 A6 1.77548 0.00000 0.00000 0.00000 0.00000 1.77548 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02255 0.00000 0.00000 0.00000 0.00000 2.02255 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13597 -0.00001 0.00000 -0.00001 -0.00001 2.13597 A14 2.21456 0.00001 0.00000 0.00001 0.00001 2.21457 A15 1.96492 0.00001 0.00000 0.00001 0.00001 1.96493 A16 1.87953 -0.00002 0.00000 -0.00002 -0.00002 1.87952 A17 1.88377 0.00002 0.00000 0.00002 0.00002 1.88379 A18 1.93326 0.00000 0.00000 0.00000 0.00000 1.93326 A19 1.90844 -0.00001 0.00000 -0.00001 -0.00001 1.90843 A20 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A21 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A22 1.92689 -0.00000 0.00000 -0.00000 -0.00000 1.92689 A23 1.86486 -0.00000 0.00000 -0.00000 -0.00000 1.86486 A24 1.90473 -0.00001 0.00000 -0.00001 -0.00001 1.90472 A25 1.92251 0.00001 0.00000 0.00001 0.00001 1.92253 A26 1.92957 0.00000 0.00000 0.00000 0.00000 1.92957 A27 1.93936 0.00001 0.00000 0.00001 0.00001 1.93937 A28 1.92621 -0.00002 0.00000 -0.00002 -0.00002 1.92620 A29 1.88075 -0.00000 0.00000 -0.00000 -0.00000 1.88075 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90417 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A32 1.88858 0.00001 0.00000 0.00001 0.00001 1.88859 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88845 -0.00000 0.00000 -0.00000 -0.00000 1.88845 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.14096 0.00002 0.00000 0.00002 0.00002 2.14098 A41 2.15477 -0.00001 0.00000 -0.00001 -0.00001 2.15476 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08858 0.00001 0.00000 0.00001 0.00001 2.08859 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20323 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09715 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09107 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11072 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12010 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A79 2.11989 -0.00000 0.00000 -0.00000 -0.00000 2.11989 A80 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A81 2.07831 -0.00000 0.00000 -0.00000 -0.00000 2.07831 A82 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 A83 2.15079 0.00000 0.00000 0.00000 0.00000 2.15080 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D2 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00471 D4 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D5 1.24348 -0.00001 0.00000 -0.00001 -0.00001 1.24346 D6 -0.85656 0.00000 0.00000 0.00000 0.00000 -0.85656 D7 -2.95568 0.00000 0.00000 0.00000 0.00000 -2.95567 D8 0.00888 0.00001 0.00000 0.00001 0.00001 0.00889 D9 3.05063 -0.00004 0.00000 -0.00004 -0.00004 3.05060 D10 -0.01090 -0.00001 0.00000 -0.00001 -0.00001 -0.01090 D11 -3.13482 -0.00001 0.00000 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1.15611 0.00015 0.00000 0.00016 0.00016 1.15627 D31 -3.01362 0.00014 0.00000 0.00015 0.00015 -3.01348 D32 -0.89221 0.00014 0.00000 0.00015 0.00015 -0.89207 D33 -3.02148 0.00013 0.00000 0.00014 0.00014 -3.02134 D34 -0.90803 0.00012 0.00000 0.00013 0.00013 -0.90790 D35 1.21338 0.00013 0.00000 0.00013 0.00013 1.21351 D36 -0.93761 0.00013 0.00000 0.00013 0.00013 -0.93748 D37 1.17584 0.00012 0.00000 0.00012 0.00012 1.17596 D38 -2.98594 0.00012 0.00000 0.00013 0.00013 -2.98581 D39 -1.00528 0.00001 0.00000 0.00001 0.00001 -1.00528 D40 1.13389 0.00001 0.00000 0.00001 0.00001 1.13390 D41 -3.09051 0.00001 0.00000 0.00001 0.00001 -3.09050 D42 -3.11153 0.00001 0.00000 0.00001 0.00001 -3.11151 D43 -0.97236 0.00002 0.00000 0.00002 0.00002 -0.97234 D44 1.08643 0.00001 0.00000 0.00001 0.00001 1.08644 D45 1.05454 0.00000 0.00000 0.00000 0.00000 1.05454 D46 -3.08948 0.00001 0.00000 0.00001 0.00001 -3.08947 D47 -1.03069 0.00000 0.00000 0.00000 0.00000 -1.03069 D48 0.00069 0.00006 0.00000 0.00006 0.00006 0.00075 D49 -3.10916 0.00005 0.00000 0.00005 0.00005 -3.10911 D50 2.07992 0.00007 0.00000 0.00007 0.00007 2.07999 D51 -1.02993 0.00006 0.00000 0.00006 0.00006 -1.02987 D52 -2.09671 0.00006 0.00000 0.00007 0.00007 -2.09664 D53 1.07663 0.00005 0.00000 0.00006 0.00006 1.07669 D54 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D55 3.11605 -0.00000 0.00000 -0.00000 -0.00000 3.11605 D56 -1.07331 -0.00000 0.00000 -0.00000 -0.00000 -1.07331 D57 -1.12111 0.00001 0.00000 0.00001 0.00001 -1.12110 D58 0.97527 0.00001 0.00000 0.00001 0.00001 0.97528 D59 3.06909 0.00001 0.00000 0.00001 0.00001 3.06910 D60 3.09086 0.00000 0.00000 0.00000 0.00000 3.09086 D61 -1.09595 -0.00000 0.00000 -0.00000 -0.00000 -1.09595 D62 0.99787 0.00000 0.00000 0.00000 0.00000 0.99787 D63 2.27397 0.00002 0.00000 0.00002 0.00002 2.27399 D64 -0.87197 0.00001 0.00000 0.00001 0.00001 -0.87196 D65 -1.86073 0.00002 0.00000 0.00002 0.00002 -1.86071 D66 1.27651 0.00001 0.00000 0.00002 0.00002 1.27653 D67 0.22001 0.00002 0.00000 0.00002 0.00002 0.22003 D68 -2.92594 0.00002 0.00000 0.00002 0.00002 -2.92592 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D71 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13393 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99851 -0.00000 0.00000 -0.00000 -0.00000 2.99851 D77 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12810 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11748 -0.00001 0.00000 -0.00001 -0.00001 -3.11750 D102 0.02172 -0.00001 0.00000 -0.00001 -0.00001 0.02171 D103 -0.00596 -0.00001 0.00000 -0.00001 -0.00001 -0.00596 D104 3.13324 -0.00000 0.00000 -0.00000 -0.00000 3.13324 D105 0.00152 0.00003 0.00000 0.00003 0.00003 0.00154 D106 3.11726 0.00001 0.00000 0.00001 0.00001 3.11728 D107 -3.10942 0.00002 0.00000 0.00002 0.00002 -3.10940 D108 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D109 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D110 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D112 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D113 -3.13741 0.00000 0.00000 0.00000 0.00000 -3.13741 D114 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D116 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D117 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D118 3.13335 -0.00001 0.00000 -0.00001 -0.00001 3.13335 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 3.11414 -0.00001 0.00000 -0.00001 -0.00001 3.11413 D122 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D123 -0.02213 -0.00001 0.00000 -0.00001 -0.00001 -0.02214 D124 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13822 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031470 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.140720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898091 8.113762 6.741489 2 9 0 -1.863780 10.898944 2.951241 3 9 0 2.408130 9.390431 -0.038338 4 8 0 1.164071 8.351705 4.471181 5 7 0 1.093380 11.272956 4.968310 6 7 0 2.342546 11.031387 5.445102 7 7 0 2.322538 12.898920 4.143316 8 7 0 -0.469342 7.312509 6.524149 9 7 0 3.585716 3.981686 12.075517 10 6 0 3.030478 12.037334 4.920871 11 6 0 1.107017 12.377893 4.194402 12 6 0 0.002587 10.350753 5.195948 13 6 0 0.026831 9.146904 4.218798 14 6 0 -1.278155 8.307221 4.407814 15 6 0 -1.281921 7.082338 3.494020 16 6 0 -1.424750 7.885597 5.840076 17 6 0 -2.155010 7.389781 8.103574 18 6 0 -0.860005 7.026978 7.815500 19 6 0 2.823593 4.504073 11.347447 20 6 0 0.082029 6.382508 8.731587 21 6 0 -0.222156 6.220167 10.092955 22 6 0 0.669775 5.605022 10.953154 23 6 0 1.901052 5.136152 10.466327 24 6 0 2.218133 5.295500 9.108659 25 6 0 1.316315 5.911485 8.257164 26 6 0 0.142251 9.638312 2.785339 27 6 0 1.235692 9.277172 1.996267 28 6 0 1.340937 9.756965 0.699665 29 6 0 0.393580 10.597893 0.135789 30 6 0 -0.698174 10.969929 0.912976 31 6 0 -0.801056 10.489415 2.208233 32 1 0 4.087346 12.154505 5.118266 33 1 0 0.215952 12.760111 3.714349 34 1 0 1.001584 7.904053 5.321381 35 1 0 -2.127350 8.947896 4.151356 36 1 0 -2.707416 7.259165 9.022910 37 1 0 -1.163512 6.587705 10.488942 38 1 0 0.425003 5.487073 12.003236 39 1 0 3.168438 4.933432 8.730960 40 1 0 1.559489 6.029035 7.206805 41 1 0 1.998580 8.624976 2.401890 42 1 0 0.511183 10.952745 -0.881417 43 1 0 -1.466780 11.630924 0.529242 44 1 0 -0.930311 10.909782 5.098512 45 1 0 0.079843 9.985193 6.222520 46 1 0 -0.412049 6.453616 3.698464 47 1 0 -2.184166 6.486926 3.650036 48 1 0 -1.249404 7.384179 2.443977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815913 0.000000 3 F 8.703558 5.427928 0.000000 4 O 4.659621 4.238693 4.791910 0.000000 5 N 5.390409 3.599062 5.508084 2.964092 0.000000 6 N 6.136564 4.891836 5.724085 3.085128 1.358713 7 N 7.543422 4.790220 5.459217 4.703903 2.198910 8 N 2.566722 5.250966 7.460821 2.821816 4.532977 9 N 9.357652 12.680610 13.318660 9.098756 10.482688 10 C 7.338733 5.397142 5.655720 4.155666 2.082997 11 C 6.380545 3.543779 5.341714 4.036093 1.349075 12 C 3.975771 2.970277 5.840086 2.422916 1.446412 13 C 3.998315 2.872412 4.883963 1.410445 2.493870 14 C 2.847395 3.030113 5.876250 2.443453 3.838478 15 C 3.771193 3.898672 5.605473 2.923870 5.037545 16 C 1.742222 4.197424 7.177133 2.965320 4.309890 17 C 1.712189 6.240639 9.545448 5.013569 5.954911 18 C 2.547232 6.297674 8.828895 4.127500 5.472708 19 C 8.184275 11.548251 12.396983 8.052410 9.460698 20 C 3.979804 7.589253 9.558762 4.816597 6.253125 21 C 4.688139 8.694249 10.936731 6.170042 7.315962 22 C 6.063131 9.923463 11.754323 7.057235 8.253683 23 C 6.765526 10.191185 11.344779 6.842858 8.278943 24 C 6.302526 9.272237 10.023578 5.653108 7.357821 25 C 4.990842 7.946104 9.061483 4.506830 6.293778 26 C 5.217189 2.375053 3.628885 2.354047 2.888264 27 C 6.399907 3.626133 2.350970 2.643259 3.582798 28 C 7.561290 4.079696 1.348294 4.028693 4.536611 29 C 7.787251 3.621198 2.355142 4.943141 4.929370 30 C 6.853385 2.349084 3.612331 4.794150 4.443784 31 C 5.530976 1.359837 4.068626 3.681367 3.438146 32 H 8.231572 6.456650 6.086906 4.839993 3.124652 33 H 6.359985 2.893366 5.499368 4.572282 2.133993 34 H 4.155496 4.774646 5.737097 0.974492 3.388597 35 H 2.828182 2.305718 6.190311 3.360236 4.055419 36 H 2.443680 7.129157 10.621550 6.074561 6.855388 37 H 4.402387 8.711722 11.464533 6.689005 7.584360 38 H 6.754881 10.791918 12.812826 8.092230 9.133091 39 H 7.132689 9.711627 9.866280 5.817885 7.658522 40 H 4.942937 7.317418 8.031891 3.610373 5.720737 41 H 6.562838 4.515589 2.590051 2.247899 3.797064 42 H 8.819959 4.509169 2.598079 5.986817 5.887342 43 H 7.280872 2.561149 4.511860 5.763119 5.136914 44 H 3.793318 2.341422 6.311961 3.365077 2.060139 45 H 3.555232 3.913295 6.706192 2.628882 2.063646 46 H 4.265735 4.735695 5.526480 2.585341 5.206233 47 H 3.565581 4.478488 6.566858 3.919486 5.948633 48 H 4.660373 3.603935 4.854327 3.297048 5.194562 6 7 8 9 10 6 N 0.000000 7 N 2.276561 0.000000 8 N 4.785510 6.683633 0.000000 9 N 9.757364 12.001354 7.639082 0.000000 10 C 1.326650 1.359449 6.094524 10.788453 0.000000 11 C 2.214466 1.323470 5.794026 11.779313 2.084093 12 C 2.449642 3.603244 3.349293 10.036548 3.476831 13 C 3.227635 4.399272 2.987614 10.053516 4.227220 14 C 4.648281 5.841117 2.474370 10.057891 5.722001 15 C 5.704250 6.873597 3.145623 10.341665 6.721955 16 C 4.923871 6.484949 1.307360 8.900900 6.158808 17 C 6.368420 8.129127 2.311283 7.768357 7.656281 18 C 5.648930 7.621891 1.379034 6.869206 6.972690 19 C 8.813337 11.073573 6.480350 1.176353 9.904226 20 C 6.125601 8.278632 2.457986 5.405704 7.429130 21 C 7.164361 9.299431 3.740413 4.841615 8.436202 22 C 7.910893 10.114666 4.881515 3.521027 9.128855 23 C 7.756378 10.020912 5.088818 2.600072 8.924909 24 C 6.807166 9.081714 4.239167 3.521170 7.978082 25 C 5.930787 8.170709 2.855658 4.842946 7.182982 26 C 3.722405 4.150822 4.445459 11.408869 4.319452 27 C 4.024531 4.348346 5.221949 11.625664 4.403755 28 C 5.014633 4.763839 6.570927 12.953875 5.086572 29 C 5.672318 5.007582 7.235297 14.018596 5.649977 30 C 5.458014 4.825019 6.701816 13.848811 5.577224 31 C 4.544588 4.393985 5.369348 12.607839 4.943189 32 H 2.100606 2.149239 6.795943 10.744763 1.081509 33 H 3.241357 2.154294 6.167736 12.582733 3.146372 34 H 3.404952 5.299194 1.990025 8.226850 4.621778 35 H 5.098498 5.950812 3.324699 10.958772 6.061351 36 H 7.247929 8.995428 3.354941 7.724234 8.519452 37 H 7.581495 9.604736 4.089841 5.644796 8.848244 38 H 8.799176 10.968795 5.844011 3.501645 9.992713 39 H 6.975959 9.230982 4.874778 3.502286 8.062334 40 H 5.360998 7.560591 2.495893 5.656994 6.594617 41 H 3.894902 4.626458 4.980585 10.847036 4.365120 42 H 6.586723 5.684765 8.309943 15.030986 6.417923 43 H 6.247886 5.387790 7.455367 14.742965 6.298961 44 H 3.293403 3.930662 3.896833 10.819964 4.121988 45 H 2.611268 4.224048 2.745145 9.087949 3.822542 46 H 5.620900 7.015541 2.953892 9.605602 6.672570 47 H 6.660743 7.852858 3.447134 10.514585 7.721047 48 H 5.933884 6.786671 4.154688 11.301411 6.790011 11 12 13 14 15 11 C 0.000000 12 C 2.516377 0.000000 13 C 3.406858 1.550697 0.000000 14 C 4.722812 2.537218 1.563261 0.000000 15 C 5.851534 3.902442 2.549621 1.528193 0.000000 16 C 5.412837 2.920476 2.515259 1.500210 2.483869 17 C 7.127672 4.677271 4.789510 3.907584 4.701574 18 C 6.753800 4.318981 4.268119 3.664178 4.342381 19 C 10.775422 8.943304 8.955188 8.913292 9.229248 20 C 7.588233 5.315451 5.292467 4.924392 5.457310 21 C 8.630018 6.410376 6.567611 6.147500 6.738871 22 C 9.578292 7.490829 7.636090 7.344235 7.850495 23 C 9.613030 7.653308 7.657053 7.541129 7.907720 24 C 8.691650 6.765614 6.598929 6.587294 6.853272 25 C 7.639651 5.550138 5.332833 5.223823 5.550610 26 C 3.228241 2.517562 1.519739 2.534123 3.010564 27 C 3.803001 3.593199 2.533368 3.616046 3.660456 28 C 4.374605 4.728671 3.805698 4.765687 4.673482 29 C 4.488845 5.081256 4.348659 5.127580 5.142387 30 C 4.001104 4.383867 3.844152 4.431735 4.702755 31 C 3.339455 3.097016 2.555406 3.134924 3.673234 32 H 3.128224 4.465962 5.132493 6.640402 7.562677 33 H 1.081914 2.836488 3.653149 4.747787 5.876161 34 H 4.614806 2.645764 1.926269 2.488847 3.037904 35 H 4.714643 2.756050 2.164405 1.094242 2.151080 36 H 8.004109 5.616731 5.841161 4.943715 5.712437 37 H 8.848887 6.598189 6.876128 6.320601 7.013389 38 H 10.436782 8.376932 8.611062 8.279156 8.824128 39 H 8.958225 7.201825 6.926951 7.060045 7.200627 40 H 7.041825 5.014453 4.582395 4.590938 4.792477 41 H 4.253513 3.843053 2.731549 3.855087 3.786049 42 H 5.305658 6.128249 5.432112 6.178713 6.110623 43 H 4.540461 5.057274 4.691913 5.111350 5.432653 44 H 2.668983 1.091928 2.190378 2.715029 4.165015 45 H 3.300509 1.092453 2.172658 2.820090 4.210188 46 H 6.136006 4.195481 2.777979 2.165450 1.092597 47 H 6.769911 4.701158 3.505350 2.169921 1.092200 48 H 5.792571 4.235727 2.808196 2.170136 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429514 0.000000 18 C 2.226761 1.375373 0.000000 19 C 7.733968 6.605794 5.692855 0.000000 20 C 3.590334 2.532458 1.463552 4.229351 0.000000 21 C 4.723015 3.010242 2.498919 3.714205 1.404353 22 C 5.977594 4.391455 3.769225 2.450814 2.425962 23 C 6.326343 5.207023 4.269139 1.423719 2.805632 24 C 5.537403 4.951827 3.761012 2.450533 2.426254 25 C 4.153658 3.776115 2.485108 3.715177 1.403709 26 C 3.854727 6.214252 5.755528 10.337296 6.779510 27 C 4.877427 7.235904 6.581701 10.618308 7.421223 28 C 6.129834 8.523090 7.932974 11.965216 8.802475 29 C 6.572804 8.959514 8.561593 12.990030 9.578845 30 C 5.858099 8.163610 7.950967 12.770603 9.098561 31 C 4.512111 6.796762 6.590401 11.510327 7.758909 32 H 7.009121 8.401290 7.618588 9.946299 7.900291 33 H 5.565204 7.329884 7.130634 11.542362 8.115690 34 H 2.481226 4.239005 3.233482 7.154932 3.845801 35 H 2.115159 4.248354 4.326897 9.800159 5.695708 36 H 3.488278 1.080459 2.219161 6.601974 2.938435 37 H 4.833708 2.704880 2.726237 4.579908 2.163741 38 H 6.867245 5.048181 4.643241 2.673870 3.409270 39 H 6.178176 5.896300 4.631345 2.673812 3.409654 40 H 3.771002 4.056270 2.687072 4.590030 2.152392 41 H 4.907850 7.161510 6.327107 9.883596 6.983329 42 H 7.637650 10.026633 9.639926 14.017051 10.652750 43 H 6.498784 8.708126 8.640258 13.646716 9.860180 44 H 3.152789 4.787556 4.739529 9.704334 5.892392 45 H 2.611200 3.907569 3.488830 7.989725 4.390303 46 H 2.768147 4.829008 4.180837 8.530946 5.057815 47 H 2.707262 4.544227 4.404106 9.394652 5.564953 48 H 3.437391 5.731596 5.397452 10.205689 6.504621 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789061 2.428040 1.403280 0.000000 25 C 2.415017 2.789318 2.413185 1.384831 0.000000 26 C 8.075751 9.124632 9.075264 7.946929 6.723729 27 C 8.776500 9.696946 9.451596 8.210056 7.108669 28 C 10.158055 11.082559 10.819118 9.559566 8.479629 29 C 10.894437 11.917232 11.782322 10.580962 9.421815 30 C 10.346924 11.465543 11.491538 10.386202 9.142380 31 C 8.985012 10.123946 10.205632 9.149215 7.875930 32 H 8.862037 9.413896 9.090595 8.152492 7.517087 33 H 9.146005 10.188304 10.322476 9.424846 8.291661 34 H 5.205855 6.092004 5.911074 4.756891 3.562051 35 H 6.809762 8.078562 8.404539 7.536449 6.159243 36 H 2.898453 4.226991 5.275284 5.303241 4.311962 37 H 1.085376 2.131220 3.391028 3.874338 3.404063 38 H 2.146023 1.084665 2.159619 3.410366 3.873967 39 H 3.873867 3.410645 2.158440 1.084817 2.147424 40 H 3.397153 3.873823 3.396820 2.142179 1.084530 41 H 8.358663 9.165695 8.787295 7.490952 6.489434 42 H 11.973801 12.987700 12.827150 11.606882 10.467865 43 H 11.058480 12.228422 12.339774 11.283730 10.008915 44 H 6.887556 8.060868 8.376447 7.583808 6.325140 45 H 5.408039 6.474010 6.696260 5.907224 4.718446 46 H 6.401568 7.383833 7.272560 6.126116 4.905394 47 H 6.740315 7.890391 8.060734 7.113107 5.814647 48 H 7.804936 8.902513 8.907138 7.797716 6.522644 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386526 0.000000 29 C 2.829147 2.432043 1.386580 0.000000 30 C 2.446479 2.789047 2.382175 1.390812 0.000000 31 C 1.395441 2.379664 2.720367 2.394566 1.385340 32 H 5.228532 5.114474 5.728437 6.394687 6.479883 33 H 3.257932 4.015288 4.401454 4.184833 3.447908 34 H 3.190238 3.605086 4.990861 5.875100 5.632300 35 H 2.737474 4.007853 4.959615 5.020195 4.076550 36 H 7.258667 8.306273 9.586687 9.987202 9.142092 37 H 8.387892 9.225776 10.589920 11.211330 10.541325 38 H 10.113475 10.731332 12.117822 12.921214 12.422443 39 H 8.163584 8.243765 9.545046 10.661281 10.607113 40 H 5.880885 6.148573 7.502539 8.499005 8.313950 41 H 2.149382 1.082538 2.147431 3.406412 3.871453 42 H 3.912664 3.407862 2.149001 1.083724 2.163952 43 H 3.413130 3.872424 3.379948 2.164001 1.083938 44 H 2.849175 4.120790 5.083052 5.145734 4.192399 45 H 3.455204 4.438298 5.669601 6.125531 5.455847 46 H 3.359067 3.685783 4.793523 5.524194 5.313933 47 H 4.011377 4.713370 5.641293 5.991223 5.458661 48 H 2.671020 3.155879 3.922066 4.284284 3.937692 31 32 33 34 35 31 C 0.000000 32 H 5.927671 0.000000 33 H 2.908394 4.162383 0.000000 34 H 4.430045 5.256379 5.175042 0.000000 35 H 2.812662 7.059724 4.496113 3.499828 0.000000 36 H 7.778724 9.240097 8.184578 5.279572 5.188480 37 H 9.161051 9.349060 9.268043 5.755354 6.831141 38 H 11.066559 10.260127 11.029344 7.128915 8.952308 39 H 9.443082 8.126490 9.753997 5.014486 8.070567 40 H 7.103020 6.947909 7.701281 2.716943 5.607879 41 H 3.369213 4.919270 4.690379 3.168147 4.493129 42 H 3.388596 7.087268 4.947201 6.928904 6.025785 43 H 2.136643 7.223682 3.775124 6.553395 4.555733 44 H 2.923547 5.169778 2.579446 3.579986 2.485761 45 H 4.140619 4.688856 3.742942 2.448019 3.199595 46 H 4.319698 7.400035 6.337706 2.595378 3.060850 47 H 4.473444 8.579569 6.716960 3.866607 2.512154 48 H 3.146281 7.641252 5.715047 3.690077 2.476115 36 37 38 39 40 36 H 0.000000 37 H 2.232431 0.000000 38 H 4.672762 2.455169 0.000000 39 H 6.326131 4.959124 4.305896 0.000000 40 H 4.797701 4.301078 4.958481 2.472268 0.000000 41 H 8.237096 8.919064 10.222936 7.419783 5.478953 42 H 11.049779 12.294033 13.996260 11.648644 9.526868 43 H 9.632957 11.167885 13.152121 11.558971 9.226555 44 H 5.646770 6.913138 8.883573 8.106244 5.870750 45 H 4.800232 5.593855 7.332728 6.430550 4.336976 46 H 5.853832 6.833248 8.402625 6.360571 4.046689 47 H 5.453248 6.915384 8.808145 7.541850 5.184132 48 H 6.739717 8.084752 9.888482 8.065335 5.693051 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954923 2.522345 0.000000 44 H 4.590263 6.151366 4.656831 0.000000 45 H 4.486530 7.182488 6.124858 1.771630 0.000000 46 H 3.493857 6.486126 6.161246 4.699591 4.368621 47 H 4.860503 6.909595 6.059267 4.819947 4.897068 48 H 3.477175 5.185805 4.663508 4.424733 4.775935 46 47 48 46 H 0.000000 47 H 1.773092 0.000000 48 H 1.772244 1.770147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403362 0.0701419 0.0646205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8567555908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000489 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3490 3411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1275 224. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980344 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005338 -0.000025779 0.000015190 2 9 0.000012661 0.000021233 0.000012655 3 9 -0.000003150 0.000000343 -0.000000387 4 8 -0.000065097 -0.000064147 0.000102560 5 7 -0.000127846 0.000163054 0.000054545 6 7 0.000033638 -0.000066506 -0.000121072 7 7 0.000002205 -0.000009247 -0.000008662 8 7 0.000010962 0.000017864 0.000000186 9 7 -0.010048103 0.006890025 -0.009597789 10 6 0.000002650 -0.000010073 -0.000017098 11 6 -0.000017192 0.000036287 0.000033264 12 6 -0.000002475 -0.000044388 -0.000048161 13 6 0.000026815 -0.000012496 -0.000001815 14 6 -0.000045676 0.000023356 -0.000108933 15 6 -0.000010984 -0.000006318 0.000008096 16 6 0.000014110 0.000010557 0.000013376 17 6 -0.000016177 0.000004516 0.000000332 18 6 0.000025618 -0.000011379 0.000002646 19 6 0.009781676 -0.006702798 0.009334310 20 6 -0.000041610 0.000027896 -0.000037365 21 6 0.000031767 -0.000032129 0.000075494 22 6 -0.000193046 0.000078048 0.000065355 23 6 0.000336291 -0.000229892 0.000323184 24 6 0.000043101 0.000030385 -0.000218882 25 6 0.000074116 -0.000037758 0.000023086 26 6 0.000143096 0.000023060 0.000020046 27 6 -0.000037171 -0.000058640 -0.000022240 28 6 -0.000003921 -0.000002727 -0.000001881 29 6 -0.000003822 -0.000002201 -0.000000645 30 6 -0.000005586 -0.000003263 -0.000000477 31 6 0.000021310 0.000028410 0.000007774 32 1 -0.000000575 0.000001432 -0.000000007 33 1 -0.000006774 0.000000625 0.000010747 34 1 0.000004120 0.000007241 -0.000001125 35 1 0.000009046 0.000012312 -0.000007004 36 1 0.000000623 0.000002735 0.000003190 37 1 0.000009749 -0.000004604 0.000007136 38 1 0.000003945 0.000002015 -0.000007762 39 1 -0.000005905 0.000002535 -0.000000238 40 1 0.000007089 -0.000004096 0.000004208 41 1 0.000001119 0.000004072 0.000000117 42 1 -0.000004205 -0.000001579 -0.000000694 43 1 -0.000001319 0.000001632 0.000001558 44 1 -0.000081226 -0.000126163 0.000064807 45 1 0.000134839 0.000066147 0.000013385 46 1 -0.000003827 -0.000002470 0.000003884 47 1 -0.000002815 0.000002103 -0.000001509 48 1 0.000003296 0.000000769 0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010048103 RMS 0.001804452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510962 RMS 0.000962907 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 Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317365 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56972 0.00000 0.00000 0.00001 0.00001 2.56973 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66535 0.00000 0.00000 0.00001 0.00001 2.66536 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56760 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54938 0.00000 0.00000 0.00000 0.00000 2.54938 R9 2.73332 -0.00000 0.00000 -0.00001 -0.00001 2.73331 R10 2.50701 0.00000 0.00000 0.00000 0.00000 2.50701 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50100 -0.00000 0.00000 -0.00000 -0.00000 2.50099 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R19 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95413 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88787 -0.00000 0.00000 -0.00000 -0.00000 2.88786 R24 2.83499 -0.00000 0.00000 -0.00000 -0.00000 2.83499 R25 2.06782 0.00000 0.00000 0.00001 0.00001 2.06782 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63700 -0.00000 0.00000 -0.00001 -0.00001 2.63699 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85528 0.00000 0.00000 0.00000 0.00000 1.85528 A3 1.91519 0.00000 0.00000 0.00001 0.00001 1.91520 A4 2.12322 0.00001 0.00000 0.00003 0.00003 2.12325 A5 2.23967 -0.00002 0.00000 -0.00005 -0.00005 2.23962 A6 1.77548 -0.00000 0.00000 -0.00001 -0.00001 1.77548 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02255 0.00000 0.00000 0.00000 0.00000 2.02255 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A13 2.13597 -0.00001 0.00000 -0.00002 -0.00002 2.13594 A14 2.21457 0.00001 0.00000 0.00003 0.00003 2.21459 A15 1.96493 0.00001 0.00000 0.00002 0.00002 1.96495 A16 1.87952 -0.00001 0.00000 -0.00004 -0.00004 1.87947 A17 1.88379 0.00001 0.00000 0.00005 0.00005 1.88384 A18 1.93326 0.00000 0.00000 0.00001 0.00001 1.93327 A19 1.90843 -0.00001 0.00000 -0.00002 -0.00002 1.90841 A20 1.89187 -0.00000 0.00000 -0.00001 -0.00001 1.89186 A21 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A22 1.92689 0.00000 0.00000 0.00001 0.00001 1.92690 A23 1.86486 -0.00000 0.00000 -0.00001 -0.00001 1.86486 A24 1.90472 -0.00001 0.00000 -0.00002 -0.00002 1.90469 A25 1.92253 0.00001 0.00000 0.00005 0.00005 1.92258 A26 1.92957 -0.00001 0.00000 -0.00003 -0.00003 1.92954 A27 1.93937 0.00000 0.00000 0.00001 0.00001 1.93938 A28 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88075 -0.00001 0.00000 -0.00002 -0.00002 1.88073 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90417 0.00000 0.00000 0.00001 0.00001 1.90418 A32 1.88859 -0.00000 0.00000 -0.00000 -0.00000 1.88859 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88845 0.00000 0.00000 0.00000 0.00000 1.88846 A39 1.98744 0.00000 0.00000 0.00002 0.00002 1.98745 A40 2.14098 -0.00001 0.00000 -0.00002 -0.00002 2.14096 A41 2.15476 0.00000 0.00000 0.00000 0.00000 2.15476 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10148 0.00000 0.00000 0.00001 0.00001 2.10148 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08859 -0.00000 0.00000 -0.00001 -0.00001 2.08859 A47 2.20323 -0.00001 0.00000 -0.00004 -0.00004 2.20319 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07066 0.00004 0.00000 0.00013 0.00013 2.07079 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09715 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09108 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11073 A64 2.08073 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09174 -0.00001 0.00000 -0.00004 -0.00004 2.09170 A66 2.10482 0.00000 0.00000 0.00001 0.00001 2.10483 A67 2.13644 -0.00000 0.00000 -0.00001 -0.00001 2.13644 A68 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08986 0.00000 0.00000 0.00000 0.00000 2.08987 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A81 2.07831 -0.00000 0.00000 -0.00001 -0.00001 2.07830 A82 2.05380 0.00000 0.00000 0.00001 0.00001 2.05381 A83 2.15080 0.00000 0.00000 0.00001 0.00001 2.15080 A84 3.14151 -0.00001 0.00000 -0.00003 -0.00003 3.14148 A85 3.14176 -0.00000 0.00000 -0.00001 -0.00001 3.14175 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 3.13757 -0.00000 0.00000 -0.00001 -0.00001 3.13756 D3 0.00471 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D4 -3.12107 -0.00000 0.00000 -0.00001 -0.00001 -3.12108 D5 1.24346 -0.00001 0.00000 -0.00004 -0.00004 1.24342 D6 -0.85656 -0.00001 0.00000 -0.00002 -0.00002 -0.85658 D7 -2.95567 0.00000 0.00000 0.00002 0.00002 -2.95566 D8 0.00889 0.00001 0.00000 0.00002 0.00002 0.00891 D9 3.05060 -0.00004 0.00000 -0.00012 -0.00012 3.05048 D10 -0.01090 -0.00001 0.00000 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-3.14121 0.00000 0.00000 0.00001 0.00001 -3.14121 D30 1.15627 0.00014 0.00000 0.00046 0.00046 1.15673 D31 -3.01348 0.00014 0.00000 0.00046 0.00046 -3.01302 D32 -0.89207 0.00014 0.00000 0.00044 0.00044 -0.89163 D33 -3.02134 0.00013 0.00000 0.00042 0.00042 -3.02092 D34 -0.90790 0.00013 0.00000 0.00042 0.00042 -0.90747 D35 1.21351 0.00012 0.00000 0.00040 0.00040 1.21391 D36 -0.93748 0.00012 0.00000 0.00040 0.00040 -0.93708 D37 1.17596 0.00012 0.00000 0.00040 0.00040 1.17636 D38 -2.98581 0.00012 0.00000 0.00038 0.00038 -2.98544 D39 -1.00528 0.00001 0.00000 0.00004 0.00004 -1.00524 D40 1.13390 0.00001 0.00000 0.00004 0.00004 1.13394 D41 -3.09050 0.00001 0.00000 0.00004 0.00004 -3.09047 D42 -3.11151 0.00001 0.00000 0.00005 0.00005 -3.11147 D43 -0.97234 0.00002 0.00000 0.00005 0.00005 -0.97229 D44 1.08644 0.00001 0.00000 0.00005 0.00005 1.08649 D45 1.05454 0.00001 0.00000 0.00002 0.00002 1.05456 D46 -3.08947 0.00001 0.00000 0.00003 0.00003 -3.08944 D47 -1.03069 0.00001 0.00000 0.00002 0.00002 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0.00005 1.27658 D67 0.22003 0.00002 0.00000 0.00007 0.00007 0.22009 D68 -2.92592 0.00002 0.00000 0.00005 0.00005 -2.92587 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D71 3.11568 0.00000 0.00000 0.00000 0.00000 3.11568 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00838 -0.00000 0.00000 -0.00000 -0.00000 3.00838 D74 -0.13393 0.00000 0.00000 0.00000 0.00000 -0.13393 D75 -0.14237 0.00000 0.00000 0.00000 0.00000 -0.14237 D76 2.99851 0.00000 0.00000 0.00001 0.00001 2.99851 D77 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D82 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D86 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D87 -3.12810 0.00000 0.00000 0.00000 0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D95 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11750 -0.00001 0.00000 -0.00004 -0.00004 -3.11754 D102 0.02171 -0.00001 0.00000 -0.00003 -0.00003 0.02167 D103 -0.00596 -0.00001 0.00000 -0.00002 -0.00002 -0.00598 D104 3.13324 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D105 0.00154 0.00002 0.00000 0.00008 0.00008 0.00162 D106 3.11728 0.00001 0.00000 0.00004 0.00004 3.11731 D107 -3.10940 0.00002 0.00000 0.00005 0.00005 -3.10935 D108 0.00633 0.00000 0.00000 0.00001 0.00001 0.00634 D109 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14124 D110 0.00147 0.00000 0.00000 0.00001 0.00001 0.00147 D111 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D112 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D113 -3.13741 0.00000 0.00000 0.00001 0.00001 -3.13740 D114 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00306 0.00000 0.00000 0.00001 0.00001 0.00307 D116 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D117 -0.00281 -0.00000 0.00000 -0.00001 -0.00001 -0.00282 D118 3.13335 -0.00001 0.00000 -0.00002 -0.00002 3.13332 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D121 3.11413 -0.00001 0.00000 -0.00004 -0.00004 3.11409 D122 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D123 -0.02214 -0.00001 0.00000 -0.00003 -0.00003 -0.02217 D124 -3.13822 0.00000 0.00000 0.00001 0.00001 -3.13820 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031962 0.000006 NO RMS Displacement 0.003174 0.000004 NO Predicted change in Energy=-8.204094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897467 8.113264 6.742116 2 9 0 -1.863164 10.899023 2.952217 3 9 0 2.407870 9.389893 -0.038290 4 8 0 1.164624 8.351368 4.471505 5 7 0 1.093563 11.272906 4.968526 6 7 0 2.343111 11.031555 5.444424 7 7 0 2.321740 12.899355 4.143034 8 7 0 -0.468681 7.312118 6.524628 9 7 0 3.568802 3.993444 12.059023 10 6 0 3.030426 12.037794 4.919938 11 6 0 1.106392 12.377998 4.194824 12 6 0 0.003170 10.350337 5.196555 13 6 0 0.027345 9.146571 4.219294 14 6 0 -1.277628 8.306871 4.408382 15 6 0 -1.281472 7.082019 3.494549 16 6 0 -1.424128 7.885189 5.840636 17 6 0 -2.154340 7.389279 8.104126 18 6 0 -0.859322 7.026540 7.815969 19 6 0 2.823831 4.504056 11.347301 20 6 0 0.082705 6.382106 8.731977 21 6 0 -0.221562 6.219746 10.093428 22 6 0 0.670233 5.604688 10.953610 23 6 0 1.901741 5.135800 10.466629 24 6 0 2.218912 5.295201 9.108708 25 6 0 1.317070 5.911134 8.257409 26 6 0 0.142594 9.638038 2.785842 27 6 0 1.235825 9.276757 1.996546 28 6 0 1.340883 9.756571 0.699937 29 6 0 0.393543 10.597663 0.136274 30 6 0 -0.697991 10.969855 0.913695 31 6 0 -0.800686 10.489312 2.208954 32 1 0 4.087394 12.155205 5.116651 33 1 0 0.214895 12.760050 3.715440 34 1 0 1.002242 7.903669 5.321690 35 1 0 -2.126835 8.947568 4.152012 36 1 0 -2.706710 7.258611 9.023480 37 1 0 -1.162931 6.587254 10.489386 38 1 0 0.425447 5.486721 12.003673 39 1 0 3.169205 4.933190 8.730965 40 1 0 1.560180 6.028744 7.207049 41 1 0 1.998692 8.624427 2.401993 42 1 0 0.510998 10.952527 -0.880945 43 1 0 -1.466562 11.630997 0.530142 44 1 0 -0.929923 10.909115 5.099559 45 1 0 0.080938 9.984693 6.223059 46 1 0 -0.411595 6.453278 3.698913 47 1 0 -2.183714 6.486613 3.650605 48 1 0 -1.249021 7.383899 2.444518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815970 0.000000 3 F 8.703465 5.427922 0.000000 4 O 4.659716 4.238665 4.791915 0.000000 5 N 5.390481 3.598267 5.508298 2.964365 0.000000 6 N 6.137108 4.890952 5.723583 3.085256 1.358712 7 N 7.543343 4.788820 5.459598 4.704359 2.198907 8 N 2.566737 5.250961 7.460804 2.821886 4.533200 9 N 9.330330 12.654138 13.297159 9.074250 10.459088 10 C 7.339087 5.395920 5.655350 4.155965 2.082991 11 C 6.380246 3.542556 5.342460 4.036544 1.349076 12 C 3.975796 2.970069 5.840261 2.422923 1.446405 13 C 3.998360 2.872385 4.883966 1.410447 2.493886 14 C 2.847398 3.030268 5.876115 2.443473 3.838446 15 C 3.771153 3.898975 5.605220 2.923881 5.037552 16 C 1.742244 4.197489 7.177055 2.965381 4.309985 17 C 1.712152 6.240613 9.545427 5.013690 5.955118 18 C 2.547188 6.297611 8.828894 4.127586 5.472962 19 C 8.183359 11.547335 12.396617 8.051792 9.460440 20 C 3.979683 7.589109 9.558806 4.816656 6.253425 21 C 4.687981 8.694100 10.936885 6.170198 7.316324 22 C 6.062848 9.923224 11.754533 7.057363 8.254038 23 C 6.765330 10.190959 11.344902 6.842861 8.279273 24 C 6.302346 9.271922 10.023462 5.652905 7.358021 25 C 4.990773 7.945942 9.061470 4.506779 6.294069 26 C 5.217184 2.375043 3.628881 2.354044 2.888121 27 C 6.399864 3.626126 2.350968 2.643262 3.582948 28 C 7.561217 4.079692 1.348292 4.028695 4.536661 29 C 7.787178 3.621199 2.355142 4.943140 4.929162 30 C 6.853342 2.349089 3.612330 4.794144 4.443327 31 C 5.530973 1.359840 4.068618 3.681356 3.437650 32 H 8.232115 6.455379 6.086146 4.840245 3.124647 33 H 6.359260 2.892104 5.500690 4.572756 2.133982 34 H 4.155632 4.774631 5.737076 0.974483 3.388926 35 H 2.828176 2.305906 6.190140 3.360243 4.055225 36 H 2.443653 7.129123 10.621534 6.074688 6.855603 37 H 4.402198 8.711520 11.464614 6.689133 7.584655 38 H 6.754589 10.791645 12.813026 8.092351 9.133434 39 H 7.132524 9.711325 9.866188 5.817670 7.658736 40 H 4.942875 7.317274 8.031865 3.610298 5.721010 41 H 6.562799 4.515580 2.590048 2.247912 3.797471 42 H 8.819870 4.509173 2.598079 5.986816 5.887132 43 H 7.280835 2.561157 4.511860 5.763110 5.136313 44 H 3.792889 2.341392 6.312400 3.365063 2.060100 45 H 3.555639 3.913303 6.706183 2.628701 2.063675 46 H 4.265701 4.735954 5.526281 2.585365 5.206365 47 H 3.565512 4.478824 6.566554 3.919509 5.948618 48 H 4.660333 3.604306 4.853988 3.297022 5.194486 6 7 8 9 10 6 N 0.000000 7 N 2.276565 0.000000 8 N 4.786150 6.683985 0.000000 9 N 9.736029 11.980538 7.612121 0.000000 10 C 1.326651 1.359450 6.095145 10.768842 0.000000 11 C 2.214471 1.323467 5.794133 11.756268 2.084092 12 C 2.449658 3.603216 3.349209 10.010859 3.476825 13 C 3.227519 4.399255 2.987612 10.027861 4.227123 14 C 4.648337 5.840956 2.474354 10.031243 5.721958 15 C 5.704249 6.873505 3.145625 10.315749 6.721898 16 C 4.924297 6.485001 1.307339 8.873746 6.159129 17 C 6.369244 8.129359 2.311324 7.741270 7.656994 18 C 5.649774 7.622306 1.379027 6.841890 6.973507 19 C 8.813812 11.074050 6.479507 1.149894 9.905093 20 C 6.126567 8.279264 2.457913 5.378459 7.430176 21 C 7.165493 9.300148 3.740411 4.815272 8.437423 22 C 7.912051 10.115513 4.881426 3.495675 9.130201 23 C 7.757402 10.021828 5.088677 2.572895 8.926210 24 C 6.807949 9.082491 4.238935 3.495874 7.979155 25 C 5.931641 8.171455 2.855554 4.816648 7.184029 26 C 3.721857 4.150522 4.445456 11.383858 4.318886 27 C 4.024085 4.348545 5.221942 11.602139 4.403424 28 C 5.014001 4.763832 6.570913 12.930820 5.085956 29 C 5.671466 5.006980 7.235282 13.994639 5.648944 30 C 5.457070 4.823938 6.701805 13.823682 5.575982 31 C 4.543760 4.393007 5.369343 12.582234 4.942130 32 H 2.100606 2.149238 6.796742 10.727526 1.081509 33 H 3.241355 2.154306 6.167559 12.558561 3.146376 34 H 3.405388 5.299734 1.990127 8.201753 4.622329 35 H 5.098406 5.950337 3.324678 10.931810 6.061068 36 H 7.248824 8.995669 3.354981 7.697915 8.520234 37 H 7.582598 9.605297 4.089830 5.619690 8.849372 38 H 8.800362 10.969627 5.843926 3.480463 9.994087 39 H 6.976664 9.231852 4.874570 3.481203 8.063410 40 H 5.361712 7.561313 2.495801 5.631932 6.595543 41 H 3.894775 4.627158 4.980582 10.824485 4.365271 42 H 6.585831 5.684126 8.309926 15.007391 6.416819 43 H 6.246847 5.386367 7.455357 14.717411 6.297515 44 H 3.293430 3.930561 3.896403 10.793479 4.121959 45 H 2.611440 4.224091 2.745120 9.061939 3.822673 46 H 5.621018 7.015716 2.953901 9.580490 6.672723 47 H 6.660813 7.852697 3.447145 10.488509 7.721015 48 H 5.933654 6.786423 4.154682 11.275874 6.789707 11 12 13 14 15 11 C 0.000000 12 C 2.516341 0.000000 13 C 3.406913 1.550702 0.000000 14 C 4.722630 2.537206 1.563268 0.000000 15 C 5.851468 3.902440 2.549634 1.528191 0.000000 16 C 5.412722 2.920441 2.515276 1.500210 2.483859 17 C 7.127576 4.677252 4.789546 3.907573 4.701543 18 C 6.753874 4.318894 4.268112 3.664133 4.342345 19 C 10.775271 8.942416 8.954427 8.912461 9.228495 20 C 7.588440 5.315298 5.292414 4.924297 5.457244 21 C 8.630240 6.410277 6.567626 6.147447 6.738852 22 C 9.578578 7.490651 7.636050 7.344111 7.850431 23 C 9.613404 7.653081 7.656948 7.540984 7.907624 24 C 8.691948 6.765268 6.598666 6.587033 6.853042 25 C 7.639981 5.549927 5.332713 5.223698 5.550516 26 C 3.228237 2.517607 1.519738 2.534101 3.010559 27 C 3.803535 3.593338 2.533373 3.615948 3.660283 28 C 4.375055 4.728807 3.805700 4.765585 4.673311 29 C 4.488828 5.081339 4.348657 5.127519 5.142319 30 C 4.000559 4.383871 3.844146 4.431738 4.702821 31 C 3.338826 3.096976 2.555397 3.134966 3.673358 32 H 3.128223 4.465963 5.132360 6.640390 7.562616 33 H 1.081914 2.836414 3.653255 4.747484 5.876049 34 H 4.615224 2.645750 1.926268 2.488877 3.037911 35 H 4.714174 2.756039 2.164398 1.094245 2.151086 36 H 8.003986 5.616723 5.841203 4.943708 5.712405 37 H 8.848957 6.598079 6.876112 6.320510 7.013315 38 H 10.437025 8.376750 8.611013 8.279019 8.824044 39 H 8.958623 7.201480 6.926691 7.059799 7.200420 40 H 7.042191 5.014234 4.582261 4.590812 4.792394 41 H 4.254378 3.843235 2.731561 3.854959 3.785786 42 H 5.305647 6.128338 5.432111 6.178645 6.110543 43 H 4.539603 5.057233 4.691904 5.111385 5.432786 44 H 2.668846 1.091926 2.190385 2.714829 4.164890 45 H 3.300484 1.092453 2.172647 2.820255 4.210279 46 H 6.136165 4.195478 2.778002 2.165449 1.092596 47 H 6.769741 4.701148 3.505363 2.169921 1.092200 48 H 5.792458 4.235735 2.808194 2.170129 1.093046 16 17 18 19 20 16 C 0.000000 17 C 2.429511 0.000000 18 C 2.226707 1.375387 0.000000 19 C 7.733083 6.604913 5.691998 0.000000 20 C 3.590217 2.532383 1.463482 4.228565 0.000000 21 C 4.722934 3.010110 2.498894 3.713517 1.404453 22 C 5.977419 4.391189 3.769084 2.450380 2.425948 23 C 6.326165 5.206860 4.269001 1.423001 2.805564 24 C 5.537153 4.951735 3.760881 2.450130 2.426246 25 C 4.153535 3.776122 2.485092 3.714516 1.403812 26 C 3.854719 6.214255 5.755513 10.336604 6.779469 27 C 4.877380 7.235906 6.581702 10.617771 7.421235 28 C 6.129776 8.523068 7.932962 11.964715 8.802483 29 C 6.572761 8.959470 8.561559 12.989436 9.578813 30 C 5.858087 8.163564 7.950921 12.769883 9.098487 31 C 4.512124 6.796738 6.590360 11.509553 7.758825 32 H 7.009570 8.402280 7.619679 9.947746 7.901696 33 H 5.564812 7.329327 7.130317 11.541806 8.115497 34 H 2.481314 4.239170 3.233605 7.154267 3.845876 35 H 2.115159 4.248321 4.326837 9.799289 5.695590 36 H 3.488282 1.080462 2.219186 6.601106 2.938379 37 H 4.833604 2.704736 2.726226 4.579301 2.163834 38 H 6.867066 5.047920 4.643118 2.673705 3.409279 39 H 6.177945 5.896222 4.631237 2.673697 3.409669 40 H 3.770884 4.056288 2.687075 4.589463 2.152488 41 H 4.907793 7.161535 6.327133 9.883159 6.983388 42 H 7.637600 10.026578 9.639889 14.016489 10.652721 43 H 6.498786 8.708068 8.640199 13.645940 9.860080 44 H 3.152390 4.787052 4.739014 9.703078 5.891833 45 H 2.611396 3.907821 3.488857 7.988661 4.390138 46 H 2.768135 4.828992 4.180818 8.530257 5.057780 47 H 2.707253 4.544174 4.404065 9.393889 5.564882 48 H 3.437379 5.731562 5.397412 10.204958 6.504554 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789332 2.428549 1.403551 0.000000 25 C 2.415284 2.789589 2.413221 1.384703 0.000000 26 C 8.075775 9.124623 9.075199 7.946695 6.723634 27 C 8.776605 9.697061 9.451628 8.209878 7.108617 28 C 10.158152 11.082677 10.819167 9.559403 8.479584 29 C 10.894468 11.917262 11.782311 10.580767 9.421746 30 C 10.346884 11.465468 11.491447 10.385964 9.142279 31 C 8.984961 10.123842 10.205509 9.148955 7.875813 32 H 8.863695 9.415750 9.092380 8.153980 7.518476 33 H 9.145753 10.188113 10.322460 9.424828 8.291678 34 H 5.206033 6.092132 5.911057 4.756668 3.561988 35 H 6.809663 8.078378 8.404368 7.536188 6.159115 36 H 2.898273 4.226655 5.275114 5.303206 4.312002 37 H 1.085366 2.131064 3.391084 3.874601 3.404301 38 H 2.145923 1.084651 2.159883 3.410868 3.874224 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874087 3.396892 2.142036 1.084524 41 H 8.358839 9.165903 8.787393 7.490812 6.489412 42 H 11.973835 12.987742 12.827155 11.606699 10.467804 43 H 11.058395 12.228286 12.339644 11.283475 10.008801 44 H 6.886994 8.060234 8.375854 7.583170 6.324620 45 H 5.407966 6.473781 6.695893 5.906711 4.718103 46 H 6.401599 7.383840 7.272500 6.125895 4.905313 47 H 6.740268 7.890291 8.060634 7.112907 5.814577 48 H 7.804918 8.902460 8.907049 7.797477 6.522543 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386526 0.000000 29 C 2.829146 2.432045 1.386580 0.000000 30 C 2.446478 2.789048 2.382175 1.390812 0.000000 31 C 1.395437 2.379660 2.720360 2.394561 1.385338 32 H 5.227834 5.113899 5.727489 6.393327 6.478411 33 H 3.258273 4.016246 4.402499 4.185483 3.447889 34 H 3.190228 3.605068 4.990844 5.875088 5.632292 35 H 2.737421 4.007727 4.959473 5.020086 4.076510 36 H 7.258673 8.306281 9.586667 9.987155 9.142040 37 H 8.387864 9.225821 10.589946 11.211285 10.541215 38 H 10.113449 10.731434 12.117925 12.921219 12.422338 39 H 8.163360 8.243599 9.544903 10.661110 10.606896 40 H 5.880784 6.148507 7.502486 8.498937 8.313857 41 H 2.149383 1.082538 2.147431 3.406412 3.871455 42 H 3.912663 3.407863 2.149001 1.083724 2.163952 43 H 3.413129 3.872425 3.379948 2.164001 1.083938 44 H 2.849423 4.121134 5.083463 5.146140 4.192724 45 H 3.455203 4.438282 5.669601 6.125553 5.455879 46 H 3.359095 3.685658 4.793410 5.524181 5.314031 47 H 4.011359 4.713179 5.641086 5.991119 5.458709 48 H 2.670999 3.155637 3.921828 4.284190 3.937782 31 32 33 34 35 31 C 0.000000 32 H 5.926485 0.000000 33 H 2.908119 4.162389 0.000000 34 H 4.430037 5.256973 5.175364 0.000000 35 H 2.812671 7.059469 4.495477 3.499856 0.000000 36 H 7.778697 9.241201 8.183941 5.279742 5.188452 37 H 9.160941 9.350629 9.267586 5.755519 6.830996 38 H 11.066429 10.262047 11.029073 7.129041 8.952106 39 H 9.442836 8.127966 9.754136 5.014242 8.070321 40 H 7.102909 6.949108 7.701403 2.716840 5.607751 41 H 3.369210 4.919190 4.691530 3.168128 4.492989 42 H 3.388592 7.085774 4.947886 6.928891 6.025668 43 H 2.136643 7.222000 3.774676 6.553388 4.555731 44 H 2.923788 5.169769 2.579216 3.579848 2.485580 45 H 4.140645 4.689024 3.742820 2.447842 3.199863 46 H 4.319832 7.400193 6.337834 2.595376 3.060855 47 H 4.473559 8.579570 6.716662 3.866638 2.512160 48 H 3.146440 7.640876 5.715006 3.690050 2.476117 36 37 38 39 40 36 H 0.000000 37 H 2.232231 0.000000 38 H 4.672425 2.455033 0.000000 39 H 6.326099 4.959373 4.306417 0.000000 40 H 4.797744 4.301279 4.958731 2.472149 0.000000 41 H 8.237132 8.919184 10.223138 7.419650 5.478907 42 H 11.049719 12.293985 13.996276 11.648489 9.526808 43 H 9.632887 11.167724 13.151948 11.558739 9.226456 44 H 5.646265 6.912525 8.882915 8.105655 5.870277 45 H 4.800507 5.593867 7.332526 6.429982 4.336581 46 H 5.853813 6.833226 8.402614 6.360373 4.046622 47 H 5.453191 6.915276 8.808022 7.541679 5.184079 48 H 6.739681 8.084674 9.888406 8.065117 5.692957 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954924 2.522346 0.000000 44 H 4.590582 6.151793 4.657108 0.000000 45 H 4.486496 7.182515 6.124897 1.771623 0.000000 46 H 3.493619 6.486102 6.161399 4.699463 4.368615 47 H 4.860226 6.909472 6.059396 4.819749 4.897217 48 H 3.476832 5.185699 4.663689 4.424727 4.776012 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772243 1.770147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405035 0.0701884 0.0646725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7433815399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000617 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3581 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2433 1663. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905803 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006262 0.000006339 -0.000062298 2 9 0.000011972 0.000023497 0.000011255 3 9 -0.000000483 -0.000000344 -0.000002608 4 8 -0.000057743 -0.000057862 0.000092190 5 7 -0.000127309 0.000164799 0.000052765 6 7 0.000031411 -0.000065525 -0.000122130 7 7 0.000006328 -0.000007567 -0.000008682 8 7 -0.000000771 0.000024463 0.000024345 9 7 0.030539011 -0.020930445 0.029152236 10 6 0.000003379 -0.000007800 -0.000018597 11 6 -0.000017827 0.000033772 0.000036136 12 6 -0.000005622 -0.000047854 -0.000047468 13 6 0.000017060 -0.000019534 -0.000002286 14 6 -0.000043997 0.000018121 -0.000105438 15 6 -0.000008652 0.000002805 0.000004080 16 6 -0.000054257 0.000045569 -0.000010526 17 6 0.000051351 -0.000024582 0.000001038 18 6 -0.000075914 0.000025164 -0.000009556 19 6 -0.029703475 0.020362999 -0.028363016 20 6 0.000133421 -0.000082666 0.000115469 21 6 -0.000087741 0.000097226 -0.000228520 22 6 0.000598560 -0.000235580 -0.000198513 23 6 -0.001011379 0.000698564 -0.000985006 24 6 -0.000123045 -0.000091755 0.000661329 25 6 -0.000219705 0.000116884 -0.000071197 26 6 0.000148125 0.000025011 0.000024275 27 6 -0.000038637 -0.000057936 -0.000024300 28 6 -0.000006906 -0.000001841 -0.000000771 29 6 -0.000002450 -0.000002738 -0.000001616 30 6 -0.000006818 -0.000002823 -0.000000200 31 6 0.000022236 0.000028003 0.000007617 32 1 -0.000000285 0.000001685 -0.000000123 33 1 -0.000006598 0.000000379 0.000010606 34 1 -0.000008208 -0.000000863 0.000013260 35 1 0.000009164 0.000012611 -0.000009627 36 1 0.000007547 -0.000000149 -0.000000699 37 1 -0.000018615 0.000015061 -0.000017539 38 1 0.000001772 -0.000004782 0.000023905 39 1 0.000023650 -0.000009056 -0.000005476 40 1 -0.000017952 0.000011538 -0.000015040 41 1 0.000001069 0.000003802 0.000001300 42 1 -0.000004127 -0.000001566 -0.000000933 43 1 -0.000001407 0.000001848 0.000001268 44 1 -0.000081706 -0.000127496 0.000065765 45 1 0.000134637 0.000063850 0.000012221 46 1 -0.000003165 -0.000003174 0.000004037 47 1 -0.000003703 0.000002514 -0.000000013 48 1 0.000004064 -0.000002566 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.030539011 RMS 0.005480872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121700 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315081 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56973 0.00000 0.00000 0.00000 0.00000 2.56973 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66536 -0.00000 0.00000 -0.00000 -0.00000 2.66536 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54938 -0.00000 0.00000 -0.00000 -0.00000 2.54938 R9 2.73331 0.00000 0.00000 0.00000 0.00000 2.73331 R10 2.50701 0.00000 0.00000 0.00000 0.00000 2.50701 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50099 0.00000 0.00000 0.00000 0.00000 2.50099 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93040 -0.00000 0.00000 -0.00000 -0.00000 2.93040 R19 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88786 -0.00000 0.00000 -0.00000 -0.00000 2.88786 R24 2.83499 0.00000 0.00000 0.00000 0.00000 2.83499 R25 2.06782 0.00000 0.00000 0.00000 0.00000 2.06783 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05104 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63699 0.00000 0.00000 0.00000 0.00000 2.63699 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62825 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85528 -0.00001 0.00000 -0.00002 -0.00002 1.85527 A3 1.91520 -0.00000 0.00000 -0.00000 -0.00000 1.91520 A4 2.12325 0.00001 0.00000 0.00001 0.00001 2.12326 A5 2.23962 -0.00002 0.00000 -0.00002 -0.00002 2.23960 A6 1.77548 0.00000 0.00000 0.00000 0.00000 1.77548 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02255 0.00000 0.00000 0.00000 0.00000 2.02255 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13594 -0.00001 0.00000 -0.00001 -0.00001 2.13594 A14 2.21459 0.00001 0.00000 0.00001 0.00001 2.21460 A15 1.96495 0.00001 0.00000 0.00001 0.00001 1.96496 A16 1.87947 -0.00002 0.00000 -0.00002 -0.00002 1.87946 A17 1.88384 0.00002 0.00000 0.00002 0.00002 1.88386 A18 1.93327 0.00000 0.00000 0.00000 0.00000 1.93327 A19 1.90841 -0.00001 0.00000 -0.00001 -0.00001 1.90840 A20 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A21 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A22 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A23 1.86486 -0.00000 0.00000 -0.00000 -0.00000 1.86486 A24 1.90469 -0.00001 0.00000 -0.00001 -0.00001 1.90468 A25 1.92258 0.00001 0.00000 0.00001 0.00001 1.92259 A26 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A27 1.93938 0.00001 0.00000 0.00001 0.00001 1.93939 A28 1.92621 -0.00002 0.00000 -0.00002 -0.00002 1.92619 A29 1.88073 -0.00000 0.00000 -0.00000 -0.00000 1.88073 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90417 A32 1.88859 0.00001 0.00000 0.00001 0.00001 1.88859 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88846 -0.00000 0.00000 -0.00000 -0.00000 1.88846 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.14096 0.00002 0.00000 0.00002 0.00002 2.14099 A41 2.15476 -0.00001 0.00000 -0.00001 -0.00001 2.15475 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10147 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08859 0.00001 0.00000 0.00001 0.00001 2.08860 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20322 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07066 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09716 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11073 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09174 A66 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13644 A68 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04150 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06903 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A79 2.11989 -0.00000 0.00000 -0.00000 -0.00000 2.11989 A80 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A81 2.07830 -0.00000 0.00000 -0.00000 -0.00000 2.07830 A82 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 A83 2.15080 0.00000 0.00000 0.00000 0.00000 2.15080 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D2 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D4 -3.12108 0.00000 0.00000 0.00000 0.00000 -3.12108 D5 1.24342 -0.00001 0.00000 -0.00001 -0.00001 1.24341 D6 -0.85658 0.00000 0.00000 0.00000 0.00000 -0.85657 D7 -2.95566 0.00000 0.00000 0.00000 0.00000 -2.95565 D8 0.00891 0.00001 0.00000 0.00001 0.00001 0.00891 D9 3.05048 -0.00004 0.00000 -0.00004 -0.00004 3.05044 D10 -0.01092 -0.00001 0.00000 -0.00001 -0.00001 -0.01093 D11 -3.13486 -0.00001 0.00000 -0.00001 -0.00001 -3.13487 D12 -3.04396 0.00004 0.00000 0.00004 0.00004 -3.04392 D13 0.11529 0.00003 0.00000 0.00004 0.00004 0.11533 D14 -1.40073 0.00010 0.00000 0.00010 0.00010 -1.40063 D15 2.74631 0.00010 0.00000 0.00011 0.00011 2.74642 D16 0.70722 0.00010 0.00000 0.00011 0.00011 0.70733 D17 1.62077 0.00005 0.00000 0.00005 0.00005 1.62082 D18 -0.51537 0.00005 0.00000 0.00006 0.00006 -0.51532 D19 -2.55447 0.00005 0.00000 0.00006 0.00006 -2.55441 D20 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D21 3.12754 -0.00000 0.00000 -0.00000 -0.00000 3.12753 D22 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D23 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D24 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D25 3.13044 0.00001 0.00000 0.00001 0.00001 3.13044 D26 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D27 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D28 0.00847 -0.00000 0.00000 -0.00000 -0.00000 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0.02166 D103 -0.00598 -0.00001 0.00000 -0.00001 -0.00001 -0.00599 D104 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D105 0.00162 0.00003 0.00000 0.00003 0.00003 0.00165 D106 3.11731 0.00001 0.00000 0.00001 0.00001 3.11733 D107 -3.10935 0.00002 0.00000 0.00002 0.00002 -3.10933 D108 0.00634 0.00000 0.00000 0.00000 0.00000 0.00635 D109 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D110 0.00147 0.00000 0.00000 0.00000 0.00000 0.00148 D111 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D112 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D113 -3.13740 0.00000 0.00000 0.00000 0.00000 -3.13740 D114 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D116 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D117 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D118 3.13332 -0.00001 0.00000 -0.00001 -0.00001 3.13332 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D121 3.11409 -0.00001 0.00000 -0.00001 -0.00001 3.11408 D122 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D123 -0.02217 -0.00001 0.00000 -0.00001 -0.00001 -0.02218 D124 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031472 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.130896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898028 8.113782 6.741477 2 9 0 -1.863043 10.899592 2.951679 3 9 0 2.408006 9.389772 -0.038462 4 8 0 1.164259 8.351516 4.471247 5 7 0 1.093282 11.273173 4.968179 6 7 0 2.342868 11.031793 5.443962 7 7 0 2.321399 12.899664 4.142675 8 7 0 -0.469293 7.312466 6.524218 9 7 0 3.585429 3.981381 12.075678 10 6 0 3.030144 12.038060 4.919476 11 6 0 1.106054 12.378305 4.194533 12 6 0 0.002903 10.350584 5.196195 13 6 0 0.027082 9.146828 4.218921 14 6 0 -1.277983 8.307251 4.407874 15 6 0 -1.281851 7.082392 3.494049 16 6 0 -1.424654 7.885605 5.840122 17 6 0 -2.155028 7.389737 8.103571 18 6 0 -0.860021 7.026906 7.815543 19 6 0 2.823353 4.503808 11.347586 20 6 0 0.081956 6.382385 8.731654 21 6 0 -0.222295 6.220015 10.093004 22 6 0 0.669582 5.604824 10.953227 23 6 0 1.900868 5.135934 10.466443 24 6 0 2.218014 5.295310 9.108792 25 6 0 1.316250 5.911342 8.257274 26 6 0 0.142527 9.638283 2.785480 27 6 0 1.235771 9.276833 1.996277 28 6 0 1.341011 9.756618 0.699672 29 6 0 0.393846 10.597847 0.135921 30 6 0 -0.697696 10.970214 0.913249 31 6 0 -0.800572 10.489698 2.208503 32 1 0 4.087128 12.155459 5.116113 33 1 0 0.214517 12.760375 3.715238 34 1 0 1.001731 7.903832 5.321422 35 1 0 -2.127105 8.948025 4.151409 36 1 0 -2.707477 7.259113 9.022880 37 1 0 -1.163658 6.587568 10.488960 38 1 0 0.424760 5.486854 12.003295 39 1 0 3.168325 4.933226 8.731126 40 1 0 1.559475 6.028913 7.206929 41 1 0 1.998505 8.624391 2.401795 42 1 0 0.511441 10.952684 -0.881291 43 1 0 -1.466131 11.631474 0.529627 44 1 0 -0.930189 10.909362 5.099202 45 1 0 0.080661 9.984917 6.222691 46 1 0 -0.412054 6.453570 3.698508 47 1 0 -2.184166 6.487075 3.650021 48 1 0 -1.249263 7.384255 2.444016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816067 0.000000 3 F 8.703432 5.427924 0.000000 4 O 4.659682 4.238671 4.791906 0.000000 5 N 5.390446 3.598012 5.508371 2.964466 0.000000 6 N 6.137208 4.890667 5.723412 3.085316 1.358711 7 N 7.543266 4.788352 5.459739 4.704528 2.198909 8 N 2.566723 5.251004 7.460752 2.821844 4.533222 9 N 9.357652 12.680490 13.318761 9.098764 10.483204 10 C 7.339133 5.395518 5.655231 4.156085 2.082992 11 C 6.380106 3.542148 5.342720 4.036705 1.349076 12 C 3.975749 2.970019 5.840318 2.422926 1.446406 13 C 3.998343 2.872395 4.883966 1.410447 2.493895 14 C 2.847399 3.030352 5.876076 2.443465 3.838429 15 C 3.771151 3.899098 5.605148 2.923875 5.037555 16 C 1.742221 4.197548 7.177016 2.965361 4.309978 17 C 1.712189 6.240699 9.545372 5.013628 5.955105 18 C 2.547232 6.297692 8.828847 4.127543 5.472994 19 C 8.184275 11.548144 12.397067 8.052422 9.461200 20 C 3.979804 7.589222 9.558757 4.816630 6.253506 21 C 4.688138 8.694194 10.936748 6.170087 7.316351 22 C 6.063130 9.923382 11.754368 7.057271 8.254120 23 C 6.765527 10.191096 11.344838 6.842874 8.279420 24 C 6.302527 9.272165 10.023621 5.653107 7.358298 25 C 4.990844 7.946060 9.061493 4.506834 6.294212 26 C 5.217183 2.375044 3.628884 2.354043 2.888075 27 C 6.399836 3.626126 2.350969 2.643256 3.582998 28 C 7.561202 4.079692 1.348294 4.028689 4.536679 29 C 7.787193 3.621200 2.355142 4.943136 4.929096 30 C 6.853387 2.349089 3.612331 4.794143 4.443180 31 C 5.531017 1.359841 4.068619 3.681358 3.437489 32 H 8.232215 6.454960 6.085895 4.840351 3.124647 33 H 6.359001 2.891675 5.501147 4.572920 2.133977 34 H 4.155569 4.774640 5.737071 0.974491 3.389045 35 H 2.828204 2.306012 6.190104 3.360237 4.055160 36 H 2.443679 7.129210 10.621478 6.074623 6.855586 37 H 4.402385 8.711676 11.464543 6.689064 7.584702 38 H 6.754880 10.791826 12.812882 8.092273 9.133525 39 H 7.132691 9.711549 9.866335 5.817865 7.659014 40 H 4.942940 7.317397 8.031879 3.610352 5.721155 41 H 6.562744 4.515580 2.590049 2.247902 3.797605 42 H 8.819889 4.509174 2.598079 5.986812 5.887066 43 H 7.280904 2.561157 4.511861 5.763111 5.136119 44 H 3.792720 2.341403 6.312551 3.365058 2.060088 45 H 3.555682 3.913327 6.706175 2.628638 2.063688 46 H 4.265680 4.736057 5.526208 2.585361 5.206408 47 H 3.565511 4.478963 6.566476 3.919503 5.948609 48 H 4.660344 3.604447 4.853907 3.297022 5.194478 6 7 8 9 10 6 N 0.000000 7 N 2.276566 0.000000 8 N 4.786292 6.684047 0.000000 9 N 9.758684 12.002753 7.639084 0.000000 10 C 1.326653 1.359449 6.095285 10.790256 0.000000 11 C 2.214470 1.323469 5.794124 11.779986 2.084091 12 C 2.449667 3.603212 3.349145 10.036359 3.476829 13 C 3.227488 4.399259 2.987586 10.053472 4.227101 14 C 4.648350 5.840902 2.474366 10.057889 5.721943 15 C 5.704253 6.873484 3.145648 10.341713 6.721889 16 C 4.924395 6.484986 1.307360 8.900901 6.159197 17 C 6.369392 8.129354 2.311284 7.768357 7.657113 18 C 5.649956 7.622380 1.379034 6.869206 6.973683 19 C 8.814661 11.074887 6.480352 1.176353 9.905974 20 C 6.126797 8.279418 2.457987 5.405704 7.430422 21 C 7.165672 9.300242 3.740413 4.841615 8.437618 22 C 7.912261 10.115671 4.881516 3.521027 9.130440 23 C 7.757694 10.022095 5.088820 2.600072 8.926558 24 C 6.808363 9.082908 4.239170 3.521170 7.979637 25 C 5.931921 8.171713 2.855660 4.842946 7.184358 26 C 3.721678 4.150430 4.445437 11.408851 4.318704 27 C 4.023938 4.348623 5.221898 11.625704 4.403322 28 C 5.013788 4.763840 6.570876 12.953929 5.085754 29 C 5.671180 5.006785 7.235266 14.018616 5.648600 30 C 5.456755 4.823578 6.701810 13.848782 5.575567 31 C 4.543487 4.392683 5.369352 12.607788 4.941780 32 H 2.100608 2.149237 6.796934 10.747222 1.081509 33 H 3.241352 2.154311 6.167469 12.582954 3.146377 34 H 3.405555 5.299935 1.990061 8.226852 4.622539 35 H 5.098375 5.950186 3.324698 10.958770 6.060978 36 H 7.248982 8.995655 3.354941 7.724232 8.520361 37 H 7.582800 9.605390 4.089841 5.644795 8.849576 38 H 8.800587 10.969792 5.844012 3.501645 9.994339 39 H 6.977058 9.232296 4.874781 3.502287 8.063897 40 H 5.361955 7.561574 2.495897 5.656994 6.595844 41 H 3.894733 4.627406 4.980517 10.847114 4.365333 42 H 6.585530 5.683917 8.309909 15.031018 6.416449 43 H 6.246501 5.385890 7.455376 14.742912 6.297029 44 H 3.293440 3.930531 3.896249 10.819377 4.121954 45 H 2.611503 4.224112 2.745062 9.087535 3.822724 46 H 5.621061 7.015781 2.953915 9.605652 6.672783 47 H 6.660834 7.852651 3.447182 10.514676 7.721009 48 H 5.933600 6.786369 4.154703 11.301447 6.789634 11 12 13 14 15 11 C 0.000000 12 C 2.516331 0.000000 13 C 3.406936 1.550702 0.000000 14 C 4.722566 2.537189 1.563262 0.000000 15 C 5.851449 3.902431 2.549635 1.528191 0.000000 16 C 5.412652 2.920391 2.515257 1.500211 2.483868 17 C 7.127485 4.677191 4.789518 3.907585 4.701552 18 C 6.753861 4.318849 4.268104 3.664176 4.342387 19 C 10.776038 8.943117 8.955146 8.913290 9.229293 20 C 7.588498 5.315291 5.292440 4.924390 5.457333 21 C 8.630238 6.410230 6.567593 6.147498 6.738884 22 C 9.578648 7.490668 7.636064 7.344233 7.850517 23 C 9.613559 7.653127 7.657015 7.541127 7.907760 24 C 8.692250 6.765421 6.598880 6.587292 6.853324 25 C 7.640135 5.549951 5.332788 5.223821 5.550657 26 C 3.228240 2.517621 1.519739 2.534099 3.010565 27 C 3.803720 3.593380 2.533372 3.615915 3.660233 28 C 4.375214 4.728853 3.805701 4.765559 4.673268 29 C 4.488830 5.081373 4.348661 5.127516 5.142315 30 C 4.000382 4.383881 3.844152 4.431762 4.702864 31 C 3.338618 3.096971 2.555404 3.135000 3.673417 32 H 3.128222 4.465969 5.132327 6.640385 7.562607 33 H 1.081915 2.836390 3.653293 4.747380 5.876013 34 H 4.615373 2.645739 1.926263 2.488857 3.037893 35 H 4.714021 2.756027 2.164394 1.094246 2.151084 36 H 8.003879 5.616660 5.841174 4.943716 5.712408 37 H 8.848957 6.598069 6.876123 6.320600 7.013387 38 H 10.437098 8.376780 8.611042 8.279154 8.824144 39 H 8.958953 7.201624 6.926893 7.060043 7.200691 40 H 7.042365 5.014261 4.582338 4.590937 4.792539 41 H 4.254674 3.843285 2.731556 3.854907 3.785699 42 H 5.305653 6.128375 5.432115 6.178642 6.110536 43 H 4.539320 5.057232 4.691912 5.111424 5.432854 44 H 2.668802 1.091925 2.190385 2.714752 4.164838 45 H 3.300479 1.092452 2.172639 2.820291 4.210294 46 H 6.136219 4.195471 2.778005 2.165448 1.092597 47 H 6.769685 4.701130 3.505361 2.169919 1.092201 48 H 5.792440 4.235743 2.808204 2.170134 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429513 0.000000 18 C 2.226760 1.375373 0.000000 19 C 7.733969 6.605793 5.692855 0.000000 20 C 3.590334 2.532458 1.463553 4.229352 0.000000 21 C 4.723014 3.010241 2.498919 3.714205 1.404353 22 C 5.977593 4.391454 3.769225 2.450814 2.425962 23 C 6.326344 5.207022 4.269139 1.423719 2.805632 24 C 5.537406 4.951827 3.761012 2.450533 2.426254 25 C 4.153660 3.776115 2.485108 3.715178 1.403709 26 C 3.854709 6.214243 5.755513 10.337279 6.779493 27 C 4.877348 7.235861 6.581669 10.618341 7.421214 28 C 6.129749 8.523036 7.932937 11.965260 8.802466 29 C 6.572755 8.959474 8.561565 12.990045 9.578832 30 C 5.858103 8.163600 7.950956 12.770576 9.098544 31 C 4.512143 6.796774 6.590399 11.510281 7.758890 32 H 7.009678 8.402471 7.619925 9.948676 7.902020 33 H 5.564657 7.329117 7.130203 11.542516 8.115464 34 H 2.481275 4.239077 3.233537 7.154938 3.845838 35 H 2.115166 4.248368 4.326902 9.800157 5.695709 36 H 3.488277 1.080459 2.219162 6.601973 2.938435 37 H 4.833706 2.704879 2.726238 4.579907 2.163742 38 H 6.867244 5.048179 4.643241 2.673870 3.409270 39 H 6.178179 5.896300 4.631345 2.673813 3.409654 40 H 3.771007 4.056272 2.687073 4.590030 2.152392 41 H 4.907741 7.161457 6.327069 9.883662 6.983328 42 H 7.637594 10.026584 9.639894 14.017075 10.652737 43 H 6.498816 8.708130 8.640254 13.646668 9.860160 44 H 3.152232 4.786880 4.738870 9.703737 5.891745 45 H 2.611407 3.907809 3.488824 7.989335 4.390118 46 H 2.768139 4.828970 4.180833 8.530992 5.057832 47 H 2.707265 4.544200 4.404129 9.394738 5.565003 48 H 3.437390 5.731580 5.397454 10.205722 6.504635 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789061 2.428040 1.403280 0.000000 25 C 2.415016 2.789318 2.413185 1.384831 0.000000 26 C 8.075739 9.124619 9.075246 7.946908 6.723708 27 C 8.776507 9.696966 9.451618 8.210066 7.108662 28 C 10.158059 11.082581 10.819148 9.559587 8.479629 29 C 10.894427 11.917231 11.782329 10.580969 9.421811 30 C 10.346898 11.465514 11.491513 10.386185 9.142367 31 C 8.984985 10.123909 10.205593 9.149181 7.875907 32 H 8.863975 9.416068 9.092826 8.154552 7.518887 33 H 9.145655 10.188105 10.322531 9.425053 8.291753 34 H 5.205908 6.092043 5.911087 4.756880 3.562045 35 H 6.809765 8.078563 8.404538 7.536447 6.159242 36 H 2.898451 4.226989 5.275283 5.303241 4.311962 37 H 1.085376 2.131219 3.391028 3.874338 3.404063 38 H 2.146023 1.084665 2.159619 3.410366 3.873967 39 H 3.873867 3.410645 2.158440 1.084817 2.147424 40 H 3.397153 3.873823 3.396820 2.142179 1.084530 41 H 8.358689 9.165741 8.787343 7.490980 6.489433 42 H 11.973791 12.987703 12.827164 11.606896 10.467866 43 H 11.058444 12.228377 12.339733 11.283704 10.008900 44 H 6.886882 8.060210 8.375835 7.583242 6.324564 45 H 5.407919 6.473794 6.695910 5.906799 4.718075 46 H 6.401573 7.383850 7.272600 6.126173 4.905445 47 H 6.740347 7.890440 8.060811 7.113204 5.814736 48 H 7.804943 8.902528 8.907166 7.797753 6.522676 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386526 0.000000 29 C 2.829149 2.432045 1.386579 0.000000 30 C 2.446480 2.789047 2.382175 1.390812 0.000000 31 C 1.395437 2.379658 2.720359 2.394562 1.385339 32 H 5.227609 5.113717 5.727176 6.392871 6.477917 33 H 3.258387 4.016572 4.402860 4.185713 3.447891 34 H 3.190228 3.605064 4.990841 5.875088 5.632294 35 H 2.737416 4.007697 4.959449 5.020084 4.076535 36 H 7.258659 8.306235 9.586635 9.987161 9.142079 37 H 8.387884 9.225782 10.589920 11.211314 10.541298 38 H 10.113463 10.731359 12.117850 12.921214 12.422410 39 H 8.163560 8.243777 9.545074 10.661294 10.607099 40 H 5.880860 6.148550 7.502527 8.499000 8.313946 41 H 2.149383 1.082538 2.147431 3.406412 3.871454 42 H 3.912666 3.407863 2.149001 1.083724 2.163953 43 H 3.413131 3.872425 3.379948 2.164002 1.083938 44 H 2.849504 4.121247 5.083604 5.146287 4.192847 45 H 3.455199 4.438269 5.669598 6.125564 5.455898 46 H 3.359104 3.685611 4.793369 5.524177 5.314070 47 H 4.011365 4.713129 5.641041 5.991118 5.458760 48 H 2.671015 3.155584 3.921780 4.284190 3.937839 31 32 33 34 35 31 C 0.000000 32 H 5.926092 0.000000 33 H 2.908028 4.162390 0.000000 34 H 4.430041 5.257201 5.175475 0.000000 35 H 2.812708 7.059389 4.495269 3.499840 0.000000 36 H 7.778734 9.241411 8.183703 5.279648 5.188496 37 H 9.161027 9.350917 9.267482 5.755425 6.831145 38 H 11.066519 10.262383 11.029062 7.128963 8.952309 39 H 9.443046 8.128540 9.754403 5.014450 8.070563 40 H 7.103006 6.949468 7.701520 2.716899 5.607878 41 H 3.369208 4.919177 4.691920 3.168120 4.492944 42 H 3.388593 7.085271 4.948130 6.928891 6.025665 43 H 2.136643 7.221433 3.774534 6.553392 4.555775 44 H 2.923878 5.169769 2.579139 3.579791 2.485510 45 H 4.140662 4.689088 3.742780 2.447769 3.199935 46 H 4.319884 7.400256 6.337875 2.595360 3.060854 47 H 4.473623 8.579576 6.716564 3.866615 2.512155 48 H 3.146516 7.640782 5.715008 3.690040 2.476120 36 37 38 39 40 36 H 0.000000 37 H 2.232429 0.000000 38 H 4.672760 2.455168 0.000000 39 H 6.326130 4.959123 4.305897 0.000000 40 H 4.797703 4.301078 4.958480 2.472267 0.000000 41 H 8.237052 8.919090 10.222994 7.419812 5.478921 42 H 11.049729 12.294015 13.996262 11.648668 9.526868 43 H 9.632955 11.167846 13.152067 11.558948 9.226557 44 H 5.646088 6.912445 8.882903 8.105731 5.870240 45 H 4.800498 5.593868 7.332555 6.430047 4.336541 46 H 5.853785 6.833235 8.402635 6.360644 4.046761 47 H 5.453211 6.915390 8.808184 7.541964 5.184241 48 H 6.739696 8.084749 9.888493 8.065382 5.693093 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954923 2.522347 0.000000 44 H 4.590681 6.151949 4.657220 0.000000 45 H 4.486470 7.182528 6.124924 1.771621 0.000000 46 H 3.493527 6.486095 6.161459 4.699414 4.368602 47 H 4.860137 6.909468 6.059478 4.819668 4.897241 48 H 3.476740 5.185694 4.663773 4.424726 4.776037 46 47 48 46 H 0.000000 47 H 1.773091 0.000000 48 H 1.772244 1.770148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403502 0.0701373 0.0646202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8647235777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000488 -0.000261 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3429 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1679. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2201 1151. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980440 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005223 -0.000025505 0.000015288 2 9 0.000012637 0.000021210 0.000012688 3 9 -0.000003128 0.000000392 -0.000000371 4 8 -0.000065375 -0.000064225 0.000103638 5 7 -0.000128042 0.000162725 0.000052698 6 7 0.000033644 -0.000066628 -0.000121357 7 7 0.000002159 -0.000009170 -0.000008563 8 7 0.000010902 0.000017614 0.000000087 9 7 -0.010047475 0.006890553 -0.009598080 10 6 0.000002613 -0.000009989 -0.000017046 11 6 -0.000017565 0.000036916 0.000034314 12 6 -0.000003451 -0.000043795 -0.000048044 13 6 0.000026700 -0.000012538 -0.000001960 14 6 -0.000045975 0.000023425 -0.000109743 15 6 -0.000010673 -0.000006404 0.000008230 16 6 0.000013903 0.000010652 0.000013399 17 6 -0.000016188 0.000004464 0.000000322 18 6 0.000025631 -0.000011349 0.000002652 19 6 0.009781087 -0.006703321 0.009334581 20 6 -0.000041608 0.000027876 -0.000037370 21 6 0.000031795 -0.000032081 0.000075507 22 6 -0.000193040 0.000078035 0.000065345 23 6 0.000336288 -0.000229892 0.000323192 24 6 0.000043121 0.000030393 -0.000218884 25 6 0.000074090 -0.000037841 0.000023067 26 6 0.000144965 0.000024326 0.000020662 27 6 -0.000037906 -0.000059777 -0.000022679 28 6 -0.000004006 -0.000002820 -0.000001931 29 6 -0.000003883 -0.000002302 -0.000000679 30 6 -0.000005655 -0.000003319 -0.000000490 31 6 0.000021678 0.000028925 0.000007943 32 1 -0.000000583 0.000001431 -0.000000005 33 1 -0.000006665 0.000000524 0.000010516 34 1 0.000003993 0.000007021 -0.000001271 35 1 0.000009043 0.000012162 -0.000007411 36 1 0.000000620 0.000002703 0.000003183 37 1 0.000009769 -0.000004584 0.000007139 38 1 0.000003957 0.000002013 -0.000007764 39 1 -0.000005893 0.000002541 -0.000000240 40 1 0.000007098 -0.000004080 0.000004206 41 1 0.000001111 0.000004061 0.000000101 42 1 -0.000004229 -0.000001596 -0.000000702 43 1 -0.000001308 0.000001659 0.000001568 44 1 -0.000081924 -0.000127285 0.000065907 45 1 0.000136316 0.000066507 0.000013344 46 1 -0.000003786 -0.000002438 0.000003836 47 1 -0.000002765 0.000002051 -0.000001438 48 1 0.000003225 0.000000762 0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010047475 RMS 0.001804458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510975 RMS 0.000962915 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 Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317404 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56973 0.00000 0.00000 0.00001 0.00001 2.56973 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66536 0.00000 0.00000 0.00001 0.00001 2.66536 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54938 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73331 -0.00000 0.00000 -0.00001 -0.00001 2.73330 R10 2.50701 0.00000 0.00000 0.00000 0.00000 2.50701 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50099 -0.00000 0.00000 -0.00000 -0.00000 2.50099 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93040 0.00000 0.00000 0.00001 0.00001 2.93041 R19 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88786 -0.00000 0.00000 -0.00000 -0.00000 2.88786 R24 2.83499 -0.00000 0.00000 -0.00000 -0.00000 2.83499 R25 2.06783 0.00000 0.00000 0.00001 0.00001 2.06783 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63699 -0.00000 0.00000 -0.00001 -0.00001 2.63699 R45 2.62015 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62825 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A3 1.91520 0.00000 0.00000 0.00001 0.00001 1.91521 A4 2.12326 0.00001 0.00000 0.00003 0.00003 2.12330 A5 2.23960 -0.00002 0.00000 -0.00005 -0.00005 2.23955 A6 1.77548 -0.00000 0.00000 -0.00001 -0.00001 1.77547 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95377 A9 2.02255 0.00000 0.00000 0.00000 0.00000 2.02256 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13594 -0.00001 0.00000 -0.00002 -0.00002 2.13591 A14 2.21460 0.00001 0.00000 0.00002 0.00002 2.21462 A15 1.96496 0.00001 0.00000 0.00002 0.00002 1.96498 A16 1.87946 -0.00001 0.00000 -0.00004 -0.00004 1.87941 A17 1.88386 0.00001 0.00000 0.00005 0.00005 1.88390 A18 1.93327 0.00000 0.00000 0.00001 0.00001 1.93327 A19 1.90840 -0.00001 0.00000 -0.00002 -0.00002 1.90838 A20 1.89186 -0.00000 0.00000 -0.00001 -0.00001 1.89185 A21 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A22 1.92690 0.00000 0.00000 0.00001 0.00001 1.92691 A23 1.86486 -0.00000 0.00000 -0.00001 -0.00001 1.86485 A24 1.90468 -0.00001 0.00000 -0.00002 -0.00002 1.90466 A25 1.92259 0.00002 0.00000 0.00005 0.00005 1.92264 A26 1.92954 -0.00001 0.00000 -0.00003 -0.00003 1.92951 A27 1.93939 0.00000 0.00000 0.00001 0.00001 1.93939 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92621 A29 1.88073 -0.00001 0.00000 -0.00002 -0.00002 1.88071 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90417 0.00000 0.00000 0.00001 0.00001 1.90418 A32 1.88859 -0.00000 0.00000 -0.00000 -0.00000 1.88859 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88846 A39 1.98744 0.00000 0.00000 0.00002 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031965 0.000006 NO RMS Displacement 0.003174 0.000004 NO Predicted change in Energy=-8.193159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897404 8.113286 6.742103 2 9 0 -1.862422 10.899675 2.952658 3 9 0 2.407742 9.389226 -0.038418 4 8 0 1.164814 8.351179 4.471571 5 7 0 1.093465 11.273125 4.968395 6 7 0 2.343433 11.031965 5.443280 7 7 0 2.320595 12.900105 4.142395 8 7 0 -0.468630 7.312075 6.524697 9 7 0 3.568514 3.993138 12.059184 10 6 0 3.030089 12.038526 4.918541 11 6 0 1.105424 12.378414 4.194959 12 6 0 0.003488 10.350168 5.196804 13 6 0 0.027598 9.146495 4.219417 14 6 0 -1.277453 8.306900 4.408442 15 6 0 -1.281400 7.082073 3.494579 16 6 0 -1.424031 7.885196 5.840682 17 6 0 -2.154357 7.389237 8.104123 18 6 0 -0.859336 7.026469 7.816012 19 6 0 2.823589 4.503788 11.347441 20 6 0 0.082631 6.381982 8.732044 21 6 0 -0.221701 6.219595 10.093477 22 6 0 0.670039 5.604489 10.953683 23 6 0 1.901556 5.135581 10.466745 24 6 0 2.218791 5.295008 9.108841 25 6 0 1.317004 5.910989 8.257519 26 6 0 0.142872 9.638009 2.785984 27 6 0 1.235903 9.276413 1.996555 28 6 0 1.340955 9.756219 0.699942 29 6 0 0.393809 10.597614 0.136405 30 6 0 -0.697511 10.970140 0.913968 31 6 0 -0.800199 10.489597 2.209225 32 1 0 4.087172 12.156167 5.114494 33 1 0 0.213454 12.760317 3.716336 34 1 0 1.002390 7.903446 5.321731 35 1 0 -2.126587 8.947698 4.152063 36 1 0 -2.706770 7.258561 9.023450 37 1 0 -1.163077 6.587118 10.489404 38 1 0 0.425203 5.486502 12.003732 39 1 0 3.169091 4.932980 8.731131 40 1 0 1.560165 6.028619 7.207173 41 1 0 1.998616 8.623838 2.401896 42 1 0 0.511254 10.952462 -0.880820 43 1 0 -1.465910 11.631548 0.530529 44 1 0 -0.929800 10.908691 5.100254 45 1 0 0.081761 9.984416 6.223230 46 1 0 -0.411598 6.453231 3.698958 47 1 0 -2.183711 6.486761 3.650591 48 1 0 -1.248878 7.383976 2.444557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816123 0.000000 3 F 8.703336 5.427918 0.000000 4 O 4.659777 4.238643 4.791911 0.000000 5 N 5.390516 3.597211 5.508591 2.964742 0.000000 6 N 6.137752 4.889777 5.722913 3.085446 1.358710 7 N 7.543184 4.786943 5.460134 4.704988 2.198905 8 N 2.566738 5.250999 7.460734 2.821915 4.533447 9 N 9.330330 12.654017 13.297260 9.074258 10.459607 10 C 7.339486 5.394288 5.654869 4.156388 2.082987 11 C 6.379803 3.540917 5.343478 4.037161 1.349078 12 C 3.975772 2.969810 5.840496 2.422932 1.446399 13 C 3.998388 2.872368 4.883970 1.410450 2.493911 14 C 2.847403 3.030508 5.875939 2.443484 3.838397 15 C 3.771112 3.899404 5.604890 2.923886 5.037563 16 C 1.742243 4.197613 7.176936 2.965422 4.310074 17 C 1.712152 6.240673 9.545349 5.013748 5.955311 18 C 2.547188 6.297628 8.828844 4.127630 5.473248 19 C 8.183359 11.547227 12.396702 8.051803 9.460945 20 C 3.979684 7.589077 9.558801 4.816689 6.253809 21 C 4.687980 8.694045 10.936903 6.170244 7.316714 22 C 6.062847 9.923142 11.754579 7.057399 8.254477 23 C 6.765330 10.190869 11.344962 6.842877 8.279753 24 C 6.302347 9.271849 10.023506 5.652904 7.358501 25 C 4.990774 7.945898 9.061480 4.506783 6.294507 26 C 5.217177 2.375034 3.628881 2.354039 2.887931 27 C 6.399791 3.626118 2.350967 2.643259 3.583152 28 C 7.561126 4.079688 1.348293 4.028691 4.536733 29 C 7.787118 3.621202 2.355141 4.943135 4.928890 30 C 6.853343 2.349094 3.612330 4.794138 4.442722 31 C 5.531013 1.359845 4.068611 3.681347 3.436990 32 H 8.232758 6.453680 6.085142 4.840606 3.124642 33 H 6.358271 2.890407 5.502484 4.573398 2.133967 34 H 4.155705 4.774625 5.737050 0.974483 3.389377 35 H 2.828199 2.306202 6.189929 3.360244 4.054965 36 H 2.443653 7.129176 10.621460 6.074750 6.855799 37 H 4.402197 8.711473 11.464623 6.689193 7.584997 38 H 6.754587 10.791553 12.813083 8.092394 9.133868 39 H 7.132526 9.711247 9.866244 5.817650 7.659232 40 H 4.942878 7.317253 8.031853 3.610278 5.721432 41 H 6.562703 4.515572 2.590046 2.247915 3.798018 42 H 8.819798 4.509178 2.598079 5.986811 5.886859 43 H 7.280865 2.561166 4.511861 5.763102 5.135516 44 H 3.792285 2.341374 6.312995 3.365044 2.060049 45 H 3.556091 3.913335 6.706167 2.628456 2.063717 46 H 4.265647 4.736319 5.526004 2.585384 5.206540 47 H 3.565444 4.479302 6.566166 3.919526 5.948594 48 H 4.660304 3.604823 4.853562 3.296996 5.194402 6 7 8 9 10 6 N 0.000000 7 N 2.276570 0.000000 8 N 4.786935 6.684401 0.000000 9 N 9.737356 11.981941 7.612123 0.000000 10 C 1.326655 1.359449 6.095910 10.770653 0.000000 11 C 2.214475 1.323467 5.794232 11.756943 2.084090 12 C 2.449682 3.603185 3.349060 10.010669 3.476823 13 C 3.227371 4.399244 2.987584 10.027817 4.227004 14 C 4.648407 5.840741 2.474350 10.031241 5.721901 15 C 5.704253 6.873393 3.145650 10.315796 6.721832 16 C 4.924822 6.485037 1.307339 8.873747 6.159519 17 C 6.370218 8.129585 2.311324 7.741270 7.657827 18 C 5.650805 7.622796 1.379027 6.841891 6.974503 19 C 8.815143 11.075370 6.479509 1.149894 9.906850 20 C 6.127768 8.280053 2.457914 5.378459 7.431474 21 C 7.166810 9.300960 3.740412 4.815272 8.438843 22 C 7.913424 10.116521 4.881427 3.495675 9.131791 23 C 7.758724 10.023015 5.088678 2.572895 8.927867 24 C 6.809152 9.083692 4.238938 3.495875 7.980718 25 C 5.932782 8.172465 2.855557 4.816649 7.185413 26 C 3.721129 4.150132 4.445434 11.383841 4.318136 27 C 4.023493 4.348830 5.221890 11.602180 4.402996 28 C 5.013157 4.763842 6.570861 12.930875 5.085143 29 C 5.670327 5.006188 7.235250 13.994660 5.647568 30 C 5.455807 4.822496 6.701799 13.823653 5.574321 31 C 4.542653 4.391702 5.369347 12.582183 4.940717 32 H 2.100609 2.149237 6.797738 10.729994 1.081509 33 H 3.241350 2.154323 6.167291 12.558781 3.146381 34 H 3.405994 5.300480 1.990163 8.201755 4.623095 35 H 5.098283 5.949709 3.324677 10.931807 6.060694 36 H 7.249879 8.995894 3.354982 7.697913 8.521144 37 H 7.583907 9.605951 4.089831 5.619689 8.850706 38 H 8.801778 10.970626 5.843926 3.480462 9.995718 39 H 6.977771 9.233175 4.874572 3.481204 8.064982 40 H 5.362676 7.562303 2.495805 5.631932 6.596779 41 H 3.894610 4.628117 4.980513 10.824563 4.365494 42 H 6.584637 5.683284 8.309890 15.007423 6.415345 43 H 6.245456 5.384462 7.455365 14.717358 6.295577 44 H 3.293466 3.930431 3.895814 10.792888 4.121925 45 H 2.611674 4.224155 2.745036 9.061524 3.822854 46 H 5.621179 7.015960 2.953924 9.580539 6.672939 47 H 6.660905 7.852491 3.447192 10.488599 7.720978 48 H 5.933369 6.786123 4.154696 11.275908 6.789330 11 12 13 14 15 11 C 0.000000 12 C 2.516295 0.000000 13 C 3.406994 1.550708 0.000000 14 C 4.722383 2.537177 1.563269 0.000000 15 C 5.851384 3.902429 2.549648 1.528190 0.000000 16 C 5.412537 2.920355 2.515274 1.500211 2.483858 17 C 7.127386 4.677170 4.789554 3.907573 4.701522 18 C 6.753934 4.318761 4.268098 3.664131 4.342351 19 C 10.775891 8.942229 8.954385 8.912458 9.228539 20 C 7.588705 5.315137 5.292387 4.924294 5.457266 21 C 8.630460 6.410129 6.567608 6.147445 6.738864 22 C 9.578934 7.490488 7.636025 7.344109 7.850453 23 C 9.613936 7.652899 7.656909 7.540981 7.907663 24 C 8.692553 6.765075 6.598617 6.587031 6.853093 25 C 7.640468 5.549740 5.332667 5.223696 5.550562 26 C 3.228240 2.517667 1.519738 2.534077 3.010559 27 C 3.804262 3.593520 2.533376 3.615815 3.660057 28 C 4.375674 4.728992 3.805703 4.765455 4.673093 29 C 4.488819 5.081458 4.348660 5.127454 5.142245 30 C 3.999839 4.383885 3.844146 4.431764 4.702929 31 C 3.337989 3.096931 2.555395 3.135042 3.673541 32 H 3.128220 4.465970 5.132195 6.640374 7.562548 33 H 1.081915 2.836317 3.653402 4.747077 5.875902 34 H 4.615795 2.645724 1.926262 2.488887 3.037900 35 H 4.713549 2.756016 2.164387 1.094249 2.151089 36 H 8.003752 5.616650 5.841216 4.943709 5.712377 37 H 8.849025 6.597956 6.876107 6.320508 7.013313 38 H 10.437341 8.376596 8.610993 8.279017 8.824060 39 H 8.959356 7.201279 6.926633 7.059797 7.200482 40 H 7.042735 5.014041 4.582204 4.590810 4.792454 41 H 4.255551 3.843470 2.731568 3.854777 3.785432 42 H 5.305649 6.128466 5.432114 6.178573 6.110453 43 H 4.538459 5.057192 4.691903 5.111458 5.432988 44 H 2.668666 1.091924 2.190393 2.714550 4.164712 45 H 3.300454 1.092452 2.172628 2.820457 4.210385 46 H 6.136380 4.195468 2.778028 2.165447 1.092597 47 H 6.769514 4.701120 3.505373 2.169919 1.092200 48 H 5.792328 4.235750 2.808202 2.170127 1.093046 16 17 18 19 20 16 C 0.000000 17 C 2.429510 0.000000 18 C 2.226706 1.375387 0.000000 19 C 7.733084 6.604913 5.691998 0.000000 20 C 3.590217 2.532383 1.463482 4.228565 0.000000 21 C 4.722933 3.010108 2.498894 3.713517 1.404453 22 C 5.977419 4.391188 3.769084 2.450380 2.425948 23 C 6.326165 5.206859 4.269001 1.423001 2.805564 24 C 5.537155 4.951735 3.760882 2.450130 2.426246 25 C 4.153537 3.776122 2.485092 3.714516 1.403811 26 C 3.854701 6.214245 5.755497 10.336586 6.779452 27 C 4.877300 7.235862 6.581668 10.617804 7.421225 28 C 6.129689 8.523012 7.932924 11.964760 8.802473 29 C 6.572711 8.959429 8.561530 12.989452 9.578799 30 C 5.858091 8.163554 7.950908 12.769856 9.098469 31 C 4.512156 6.796750 6.590358 11.509506 7.758805 32 H 7.010129 8.403464 7.621021 9.950134 7.903432 33 H 5.564262 7.328555 7.129884 11.541960 8.115270 34 H 2.481363 4.239242 3.233660 7.154273 3.845913 35 H 2.115166 4.248335 4.326842 9.799287 5.695592 36 H 3.488281 1.080462 2.219186 6.601105 2.938378 37 H 4.833603 2.704735 2.726227 4.579301 2.163835 38 H 6.867065 5.047918 4.643117 2.673705 3.409279 39 H 6.177948 5.896222 4.631238 2.673697 3.409669 40 H 3.770889 4.056289 2.687076 4.589463 2.152488 41 H 4.907683 7.161482 6.327095 9.883226 6.983387 42 H 7.637542 10.026528 9.639856 14.016513 10.652707 43 H 6.498818 8.708071 8.640194 13.645891 9.860059 44 H 3.151828 4.786370 4.738350 9.702477 5.891181 45 H 2.611605 3.908061 3.488850 7.988269 4.389952 46 H 2.768127 4.828954 4.180814 8.530302 5.057796 47 H 2.707256 4.544148 4.404087 9.393974 5.564931 48 H 3.437378 5.731546 5.397415 10.204990 6.504568 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789331 2.428549 1.403551 0.000000 25 C 2.415283 2.789589 2.413221 1.384702 0.000000 26 C 8.075762 9.124609 9.075181 7.946674 6.723613 27 C 8.776611 9.697081 9.451651 8.209889 7.108610 28 C 10.158155 11.082699 10.819197 9.559425 8.479584 29 C 10.894457 11.917260 11.782318 10.580775 9.421743 30 C 10.346858 11.465439 11.491422 10.385947 9.142266 31 C 8.984933 10.123805 10.205469 9.148921 7.875790 32 H 8.865639 9.417930 9.094621 8.156051 7.520285 33 H 9.145400 10.187912 10.322515 9.425038 8.291771 34 H 5.206085 6.092171 5.911070 4.756657 3.561983 35 H 6.809665 8.078378 8.404366 7.536186 6.159114 36 H 2.898272 4.226653 5.275113 5.303205 4.312002 37 H 1.085366 2.131063 3.391084 3.874601 3.404301 38 H 2.145922 1.084651 2.159883 3.410868 3.874223 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874087 3.396892 2.142035 1.084524 41 H 8.358864 9.165950 8.787442 7.490841 6.489412 42 H 11.973824 12.987744 12.827169 11.606714 10.467805 43 H 11.058358 12.228240 12.339603 11.283448 10.008785 44 H 6.886314 8.059571 8.375238 7.582601 6.324040 45 H 5.407845 6.473563 6.695541 5.906285 4.717729 46 H 6.401603 7.383857 7.272539 6.125950 4.905362 47 H 6.740301 7.890340 8.060711 7.113002 5.814664 48 H 7.804926 8.902474 8.907077 7.797513 6.522574 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386526 0.000000 29 C 2.829148 2.432046 1.386580 0.000000 30 C 2.446479 2.789049 2.382175 1.390812 0.000000 31 C 1.395434 2.379654 2.720353 2.394557 1.385337 32 H 5.226909 5.113146 5.726232 6.391509 6.476440 33 H 3.258733 4.017541 4.403918 4.186372 3.447877 34 H 3.190218 3.605046 4.990824 5.875075 5.632286 35 H 2.737361 4.007569 4.959304 5.019973 4.076493 36 H 7.258665 8.306242 9.586614 9.987113 9.142026 37 H 8.387855 9.225828 10.589946 11.211268 10.541186 38 H 10.113436 10.731461 12.117952 12.921218 12.422304 39 H 8.163337 8.243612 9.544931 10.661124 10.606882 40 H 5.880759 6.148484 7.502474 8.498933 8.313854 41 H 2.149384 1.082537 2.147430 3.406413 3.871455 42 H 3.912665 3.407865 2.149001 1.083724 2.163952 43 H 3.413130 3.872426 3.379948 2.164003 1.083938 44 H 2.849754 4.121595 5.084021 5.146698 4.193176 45 H 3.455198 4.438254 5.669600 6.125587 5.455931 46 H 3.359132 3.685484 4.793253 5.524162 5.314168 47 H 4.011346 4.712935 5.640830 5.991011 5.458808 48 H 2.670994 3.155339 3.921538 4.284093 3.937929 31 32 33 34 35 31 C 0.000000 32 H 5.924900 0.000000 33 H 2.907756 4.162396 0.000000 34 H 4.430033 5.257800 5.175800 0.000000 35 H 2.812717 7.059132 4.494632 3.499869 0.000000 36 H 7.778706 9.242518 8.183061 5.279818 5.188468 37 H 9.160916 9.352490 9.267021 5.755590 6.831001 38 H 11.066388 10.264309 11.028788 7.129089 8.952106 39 H 9.442802 8.130028 9.754546 5.014207 8.070317 40 H 7.102896 6.950677 7.701645 2.716797 5.607750 41 H 3.369205 4.919106 4.693082 3.168101 4.492802 42 H 3.388588 7.083777 4.948825 6.928878 6.025546 43 H 2.136643 7.219743 3.774089 6.553385 4.555772 44 H 2.924121 5.169759 2.578910 3.579652 2.485328 45 H 4.140688 4.689255 3.742658 2.447590 3.200206 46 H 4.320018 7.400416 6.338006 2.595357 3.060859 47 H 4.473738 8.579578 6.716266 3.866646 2.512160 48 H 3.146677 7.640407 5.714970 3.690012 2.476122 36 37 38 39 40 36 H 0.000000 37 H 2.232229 0.000000 38 H 4.672423 2.455032 0.000000 39 H 6.326099 4.959373 4.306417 0.000000 40 H 4.797745 4.301280 4.958730 2.472147 0.000000 41 H 8.237088 8.919210 10.223197 7.419680 5.478876 42 H 11.049668 12.293966 13.996278 11.648513 9.526808 43 H 9.632884 11.167684 13.151893 11.558716 9.226457 44 H 5.645577 6.911827 8.882240 8.105140 5.869765 45 H 4.800773 5.593880 7.332352 6.429477 4.336145 46 H 5.853767 6.833213 8.402623 6.360445 4.046692 47 H 5.453154 6.915282 8.808060 7.541791 5.184186 48 H 6.739660 8.084671 9.888417 8.065162 5.692998 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.954924 2.522349 0.000000 44 H 4.591003 6.152381 4.657501 0.000000 45 H 4.486435 7.182556 6.124963 1.771614 0.000000 46 H 3.493284 6.486070 6.161613 4.699286 4.368595 47 H 4.859855 6.909342 6.059608 4.819469 4.897390 48 H 3.476391 5.185585 4.663955 4.424721 4.776114 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772243 1.770148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405175 0.0701837 0.0646722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7512503522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000620 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3560 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2579 2489. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905900 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006144 0.000006614 -0.000062199 2 9 0.000011923 0.000023439 0.000011273 3 9 -0.000000461 -0.000000297 -0.000002592 4 8 -0.000058017 -0.000057941 0.000093236 5 7 -0.000127480 0.000164442 0.000050923 6 7 0.000031416 -0.000065642 -0.000122400 7 7 0.000006275 -0.000007487 -0.000008589 8 7 -0.000000831 0.000024212 0.000024247 9 7 0.030537098 -0.020932038 0.029153058 10 6 0.000003342 -0.000007711 -0.000018540 11 6 -0.000018196 0.000034371 0.000037180 12 6 -0.000006594 -0.000047240 -0.000047372 13 6 0.000016947 -0.000019597 -0.000002418 14 6 -0.000044296 0.000018198 -0.000106226 15 6 -0.000008340 0.000002720 0.000004213 16 6 -0.000054460 0.000045671 -0.000010507 17 6 0.000051341 -0.000024635 0.000001031 18 6 -0.000075900 0.000025197 -0.000009553 19 6 -0.029701592 0.020364542 -0.028363829 20 6 0.000133411 -0.000082696 0.000115471 21 6 -0.000087694 0.000097284 -0.000228509 22 6 0.000598569 -0.000235606 -0.000198499 23 6 -0.001011300 0.000698632 -0.000985031 24 6 -0.000123064 -0.000091766 0.000661318 25 6 -0.000219720 0.000116812 -0.000071228 26 6 0.000149995 0.000026311 0.000024902 27 6 -0.000039368 -0.000059064 -0.000024735 28 6 -0.000006990 -0.000001932 -0.000000820 29 6 -0.000002514 -0.000002840 -0.000001650 30 6 -0.000006885 -0.000002877 -0.000000212 31 6 0.000022595 0.000028509 0.000007786 32 1 -0.000000293 0.000001683 -0.000000120 33 1 -0.000006483 0.000000299 0.000010385 34 1 -0.000008333 -0.000001082 0.000013114 35 1 0.000009158 0.000012461 -0.000010031 36 1 0.000007545 -0.000000181 -0.000000707 37 1 -0.000018594 0.000015081 -0.000017536 38 1 0.000001782 -0.000004785 0.000023903 39 1 0.000023662 -0.000009050 -0.000005477 40 1 -0.000017942 0.000011555 -0.000015043 41 1 0.000001063 0.000003791 0.000001287 42 1 -0.000004151 -0.000001582 -0.000000941 43 1 -0.000001395 0.000001875 0.000001277 44 1 -0.000082387 -0.000128602 0.000066850 45 1 0.000136091 0.000064207 0.000012181 46 1 -0.000003124 -0.000003142 0.000003989 47 1 -0.000003653 0.000002462 0.000000057 48 1 0.000003991 -0.000002573 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.030537098 RMS 0.005480870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121672 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315085 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56973 0.00000 0.00000 0.00000 0.00000 2.56974 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66536 -0.00000 0.00000 -0.00000 -0.00000 2.66536 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73330 0.00000 0.00000 0.00000 0.00000 2.73330 R10 2.50701 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56899 R12 2.50099 0.00000 0.00000 0.00000 0.00000 2.50099 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R18 2.93041 -0.00000 0.00000 -0.00000 -0.00000 2.93041 R19 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R20 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88786 -0.00000 0.00000 -0.00000 -0.00000 2.88786 R24 2.83499 0.00000 0.00000 0.00000 0.00000 2.83499 R25 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05104 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63699 0.00000 0.00000 0.00000 0.00000 2.63699 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62826 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85527 -0.00001 0.00000 -0.00002 -0.00002 1.85526 A3 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91520 A4 2.12330 0.00001 0.00000 0.00001 0.00001 2.12331 A5 2.23955 -0.00002 0.00000 -0.00002 -0.00002 2.23954 A6 1.77547 0.00000 0.00000 0.00000 0.00000 1.77547 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95377 0.00004 0.00000 0.00004 0.00004 1.95381 A9 2.02256 0.00000 0.00000 0.00000 0.00000 2.02256 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13591 -0.00001 0.00000 -0.00001 -0.00001 2.13591 A14 2.21462 0.00001 0.00000 0.00001 0.00001 2.21463 A15 1.96498 0.00001 0.00000 0.00001 0.00001 1.96499 A16 1.87941 -0.00002 0.00000 -0.00002 -0.00002 1.87940 A17 1.88390 0.00002 0.00000 0.00002 0.00002 1.88392 A18 1.93327 0.00000 0.00000 0.00000 0.00000 1.93327 A19 1.90838 -0.00001 0.00000 -0.00001 -0.00001 1.90836 A20 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A21 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A22 1.92691 -0.00000 0.00000 -0.00000 -0.00000 1.92691 A23 1.86485 -0.00000 0.00000 -0.00000 -0.00000 1.86485 A24 1.90466 -0.00001 0.00000 -0.00001 -0.00001 1.90464 A25 1.92264 0.00001 0.00000 0.00001 0.00001 1.92265 A26 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A27 1.93939 0.00001 0.00000 0.00001 0.00001 1.93940 A28 1.92621 -0.00002 0.00000 -0.00002 -0.00002 1.92619 A29 1.88071 -0.00000 0.00000 -0.00000 -0.00000 1.88071 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90418 A32 1.88859 0.00001 0.00000 0.00001 0.00001 1.88860 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88846 -0.00000 0.00000 -0.00000 -0.00000 1.88846 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.14097 0.00002 0.00000 0.00002 0.00002 2.14099 A41 2.15476 -0.00001 0.00000 -0.00001 -0.00001 2.15475 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10147 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08859 0.00001 0.00000 0.00001 0.00001 2.08860 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20322 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07079 -0.00012 0.00000 -0.00013 -0.00013 2.07065 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09716 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09759 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11073 -0.00002 0.00000 -0.00002 -0.00002 2.11070 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09173 A66 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13921 A75 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 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-1.03064 D48 0.00120 0.00006 0.00000 0.00006 0.00006 0.00127 D49 -3.10872 0.00005 0.00000 0.00005 0.00005 -3.10867 D50 2.08050 0.00007 0.00000 0.00007 0.00007 2.08058 D51 -1.02942 0.00006 0.00000 0.00006 0.00006 -1.02936 D52 -2.09618 0.00006 0.00000 0.00007 0.00007 -2.09611 D53 1.07709 0.00005 0.00000 0.00006 0.00006 1.07714 D54 1.01971 -0.00000 0.00000 -0.00000 -0.00000 1.01971 D55 3.11608 -0.00000 0.00000 -0.00000 -0.00000 3.11608 D56 -1.07327 -0.00000 0.00000 -0.00000 -0.00000 -1.07327 D57 -1.12108 0.00001 0.00000 0.00001 0.00001 -1.12107 D58 0.97529 0.00001 0.00000 0.00001 0.00001 0.97530 D59 3.06912 0.00001 0.00000 0.00001 0.00001 3.06913 D60 3.09088 0.00000 0.00000 0.00000 0.00000 3.09088 D61 -1.09594 -0.00000 0.00000 -0.00000 -0.00000 -1.09594 D62 0.99789 0.00000 0.00000 0.00000 0.00000 0.99789 D63 2.27410 0.00001 0.00000 0.00002 0.00002 2.27412 D64 -0.87188 0.00001 0.00000 0.00001 0.00001 -0.87187 D65 -1.86056 0.00002 0.00000 0.00002 0.00002 -1.86054 D66 1.27664 0.00001 0.00000 0.00002 0.00002 1.27666 D67 0.22018 0.00002 0.00000 0.00002 0.00002 0.22020 D68 -2.92580 0.00002 0.00000 0.00002 0.00002 -2.92578 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D71 3.11569 0.00000 0.00000 0.00000 0.00000 3.11569 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00837 -0.00000 0.00000 -0.00000 -0.00000 3.00837 D74 -0.13393 -0.00000 0.00000 -0.00000 -0.00000 -0.13394 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99851 -0.00000 0.00000 -0.00000 -0.00000 2.99851 D77 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13807 D82 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 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-0.00600 -0.00001 0.00000 -0.00001 -0.00001 -0.00601 D104 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D105 0.00173 0.00003 0.00000 0.00003 0.00003 0.00176 D106 3.11737 0.00001 0.00000 0.00001 0.00001 3.11738 D107 -3.10928 0.00002 0.00000 0.00002 0.00002 -3.10926 D108 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D109 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D110 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D111 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D112 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D113 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D114 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D116 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D117 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D118 3.13330 -0.00001 0.00000 -0.00001 -0.00001 3.13329 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11404 -0.00001 0.00000 -0.00001 -0.00001 3.11403 D122 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D123 -0.02221 -0.00001 0.00000 -0.00001 -0.00001 -0.02222 D124 -3.13819 0.00000 0.00000 0.00000 0.00000 -3.13819 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031473 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.120962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897964 8.113804 6.741464 2 9 0 -1.862299 10.900246 2.952121 3 9 0 2.407876 9.389102 -0.038591 4 8 0 1.164450 8.351327 4.471314 5 7 0 1.093184 11.273393 4.968048 6 7 0 2.343190 11.032203 5.442816 7 7 0 2.320252 12.900417 4.142036 8 7 0 -0.469242 7.312423 6.524286 9 7 0 3.585139 3.981073 12.075839 10 6 0 3.029806 12.038794 4.918078 11 6 0 1.105084 12.378723 4.194668 12 6 0 0.003222 10.350414 5.196444 13 6 0 0.027336 9.146752 4.219044 14 6 0 -1.277808 8.307280 4.407933 15 6 0 -1.281778 7.082446 3.494079 16 6 0 -1.424557 7.885612 5.840168 17 6 0 -2.155044 7.389696 8.103568 18 6 0 -0.860035 7.026835 7.815586 19 6 0 2.823110 4.503539 11.347727 20 6 0 0.081882 6.382261 8.731721 21 6 0 -0.222434 6.219864 10.093053 22 6 0 0.669387 5.604626 10.953300 23 6 0 1.900683 5.135714 10.466558 24 6 0 2.217893 5.295116 9.108926 25 6 0 1.316184 5.911196 8.257384 26 6 0 0.142806 9.638255 2.785622 27 6 0 1.235849 9.276489 1.996286 28 6 0 1.341082 9.756265 0.699676 29 6 0 0.394111 10.597797 0.136052 30 6 0 -0.697215 10.970500 0.913522 31 6 0 -0.800084 10.489983 2.208775 32 1 0 4.086905 12.156424 5.113955 33 1 0 0.213073 12.760643 3.716135 34 1 0 1.001879 7.903609 5.321462 35 1 0 -2.126856 8.948155 4.151460 36 1 0 -2.707537 7.259065 9.022850 37 1 0 -1.163804 6.587433 10.488978 38 1 0 0.424515 5.486635 12.003354 39 1 0 3.168210 4.933015 8.731291 40 1 0 1.559460 6.028787 7.207053 41 1 0 1.998429 8.623800 2.401697 42 1 0 0.511696 10.952617 -0.881167 43 1 0 -1.465479 11.632025 0.530014 44 1 0 -0.930066 10.908937 5.099899 45 1 0 0.081486 9.984640 6.222863 46 1 0 -0.412057 6.453523 3.698553 47 1 0 -2.184162 6.487223 3.650006 48 1 0 -1.249120 7.384332 2.444054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816220 0.000000 3 F 8.703303 5.427920 0.000000 4 O 4.659743 4.238649 4.791903 0.000000 5 N 5.390480 3.596954 5.508666 2.964843 0.000000 6 N 6.137853 4.889490 5.722744 3.085506 1.358710 7 N 7.543107 4.786472 5.460280 4.705159 2.198908 8 N 2.566723 5.251042 7.460682 2.821873 4.533469 9 N 9.357652 12.680369 13.318864 9.098772 10.483724 10 C 7.339533 5.393883 5.654753 4.156509 2.082988 11 C 6.379662 3.540506 5.343743 4.037323 1.349078 12 C 3.975725 2.969759 5.840555 2.422935 1.446400 13 C 3.998370 2.872378 4.883970 1.410450 2.493921 14 C 2.847403 3.030592 5.875899 2.443477 3.838379 15 C 3.771109 3.899528 5.604817 2.923880 5.037565 16 C 1.742221 4.197672 7.176896 2.965402 4.310067 17 C 1.712189 6.240758 9.545294 5.013686 5.955299 18 C 2.547232 6.297708 8.828797 4.127587 5.473281 19 C 8.184275 11.548035 12.397152 8.052433 9.461706 20 C 3.979805 7.589189 9.558751 4.816663 6.253890 21 C 4.688136 8.694138 10.936765 6.170133 7.316741 22 C 6.063129 9.923300 11.754415 7.057308 8.254561 23 C 6.765527 10.191006 11.344898 6.842891 8.279902 24 C 6.302529 9.272092 10.023666 5.653106 7.358780 25 C 4.990845 7.946017 9.061503 4.506838 6.294650 26 C 5.217175 2.375035 3.628884 2.354038 2.887885 27 C 6.399762 3.626118 2.350969 2.643253 3.583204 28 C 7.561110 4.079688 1.348294 4.028685 4.536753 29 C 7.787133 3.621203 2.355142 4.943131 4.928825 30 C 6.853387 2.349095 3.612331 4.794137 4.442574 31 C 5.531057 1.359846 4.068612 3.681348 3.436828 32 H 8.232858 6.453258 6.084894 4.840712 3.124643 33 H 6.358009 2.889977 5.502946 4.573563 2.133962 34 H 4.155642 4.774633 5.737045 0.974491 3.389496 35 H 2.828227 2.306309 6.189892 3.360239 4.054899 36 H 2.443679 7.129262 10.621405 6.074685 6.855782 37 H 4.402384 8.711628 11.464553 6.689123 7.585044 38 H 6.754878 10.791733 12.812939 8.092317 9.133960 39 H 7.132692 9.711471 9.866391 5.817845 7.659513 40 H 4.942944 7.317376 8.031867 3.610332 5.721578 41 H 6.562647 4.515572 2.590046 2.247905 3.798154 42 H 8.819815 4.509179 2.598079 5.986806 5.886794 43 H 7.280934 2.561166 4.511862 5.763102 5.135321 44 H 3.792114 2.341385 6.313148 3.365039 2.060037 45 H 3.556135 3.913359 6.706159 2.628392 2.063730 46 H 4.265627 4.736423 5.525930 2.585380 5.206584 47 H 3.565444 4.479443 6.566085 3.919519 5.948585 48 H 4.660316 3.604965 4.853479 3.296995 5.194394 6 7 8 9 10 6 N 0.000000 7 N 2.276571 0.000000 8 N 4.787079 6.684465 0.000000 9 N 9.760014 12.004160 7.639086 0.000000 10 C 1.326656 1.359448 6.096051 10.792072 0.000000 11 C 2.214474 1.323468 5.794223 11.780664 2.084089 12 C 2.449691 3.603181 3.348997 10.036170 3.476827 13 C 3.227340 4.399249 2.987557 10.053429 4.226982 14 C 4.648420 5.840688 2.474363 10.057887 5.721886 15 C 5.704257 6.873372 3.145673 10.341760 6.721823 16 C 4.924920 6.485022 1.307360 8.900903 6.159588 17 C 6.370367 8.129579 2.311284 7.768356 7.657946 18 C 5.650988 7.622871 1.379034 6.869206 6.974680 19 C 8.815994 11.076209 6.480354 1.176353 9.907734 20 C 6.127999 8.280209 2.457988 5.405704 7.431722 21 C 7.166990 9.301056 3.740414 4.841615 8.439039 22 C 7.913636 10.116681 4.881517 3.521026 9.132032 23 C 7.759019 10.023284 5.088822 2.600072 8.928217 24 C 6.809569 9.084110 4.239172 3.521171 7.981203 25 C 5.933064 8.172726 2.855663 4.842947 7.185745 26 C 3.720950 4.150040 4.445415 11.408834 4.317954 27 C 4.023346 4.348911 5.221846 11.625746 4.402895 28 C 5.012945 4.763854 6.570824 12.953984 5.084943 29 C 5.670041 5.005995 7.235233 14.018638 5.647223 30 C 5.455491 4.822136 6.701804 13.848753 5.573905 31 C 4.542379 4.391377 5.369356 12.607738 4.940365 32 H 2.100610 2.149235 6.797931 10.749696 1.081510 33 H 3.241347 2.154328 6.167202 12.583177 3.146381 34 H 3.406162 5.300682 1.990097 8.226854 4.623306 35 H 5.098252 5.949557 3.324697 10.958767 6.060604 36 H 7.250039 8.995880 3.354942 7.724231 8.521272 37 H 7.584111 9.606044 4.089842 5.644794 8.850911 38 H 8.802005 10.970792 5.844012 3.501644 9.995972 39 H 6.978168 9.233622 4.874783 3.502288 8.065473 40 H 5.362923 7.562567 2.495901 5.656994 6.597084 41 H 3.894570 4.628369 4.980447 10.847193 4.365558 42 H 6.584335 5.683078 8.309873 15.031051 6.414975 43 H 6.245108 5.383984 7.455384 14.742859 6.295089 44 H 3.293477 3.930401 3.895659 10.818785 4.121919 45 H 2.611736 4.224176 2.744978 9.087119 3.822905 46 H 5.621223 7.016026 2.953937 9.605701 6.672999 47 H 6.660926 7.852445 3.447229 10.514765 7.720972 48 H 5.933315 6.786070 4.154717 11.301482 6.789257 11 12 13 14 15 11 C 0.000000 12 C 2.516285 0.000000 13 C 3.407017 1.550708 0.000000 14 C 4.722319 2.537160 1.563263 0.000000 15 C 5.851365 3.902420 2.549649 1.528190 0.000000 16 C 5.412467 2.920305 2.515256 1.500212 2.483867 17 C 7.127294 4.677108 4.789526 3.907585 4.701530 18 C 6.753921 4.318715 4.268090 3.664174 4.342393 19 C 10.776659 8.942930 8.955105 8.913288 9.229336 20 C 7.588764 5.315130 5.292413 4.924388 5.457354 21 C 8.630457 6.410082 6.567575 6.147496 6.738896 22 C 9.579004 7.490505 7.636039 7.344231 7.850539 23 C 9.614091 7.652944 7.656976 7.541125 7.907799 24 C 8.692856 6.765228 6.598832 6.587290 6.853375 25 C 7.640623 5.549764 5.332742 5.223819 5.550703 26 C 3.228244 2.517681 1.519739 2.534074 3.010566 27 C 3.804450 3.593563 2.533375 3.615782 3.660007 28 C 4.375837 4.729038 3.805704 4.765429 4.673049 29 C 4.488824 5.081492 4.348664 5.127450 5.142241 30 C 3.999663 4.383896 3.844152 4.431787 4.702972 31 C 3.337781 3.096926 2.555401 3.135077 3.673600 32 H 3.128220 4.465976 5.132162 6.640370 7.562539 33 H 1.081915 2.836293 3.653440 4.746973 5.875866 34 H 4.615946 2.645713 1.926256 2.488867 3.037882 35 H 4.713396 2.756004 2.164383 1.094250 2.151087 36 H 8.003644 5.616586 5.841186 4.943717 5.712381 37 H 8.849024 6.597946 6.876118 6.320599 7.013385 38 H 10.437414 8.376625 8.611021 8.279152 8.824160 39 H 8.959688 7.201424 6.926835 7.060040 7.200753 40 H 7.042911 5.014068 4.582282 4.590936 4.792599 41 H 4.255850 3.843521 2.731563 3.854724 3.785343 42 H 5.305657 6.128503 5.432118 6.178569 6.110446 43 H 4.538176 5.057191 4.691910 5.111497 5.433056 44 H 2.668623 1.091923 2.190393 2.714472 4.164660 45 H 3.300448 1.092452 2.172620 2.820493 4.210401 46 H 6.136435 4.195461 2.778031 2.165447 1.092597 47 H 6.769458 4.701103 3.505371 2.169917 1.092201 48 H 5.792311 4.235759 2.808212 2.170133 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429511 0.000000 18 C 2.226760 1.375373 0.000000 19 C 7.733970 6.605792 5.692855 0.000000 20 C 3.590334 2.532457 1.463553 4.229352 0.000000 21 C 4.723013 3.010239 2.498919 3.714205 1.404353 22 C 5.977593 4.391453 3.769225 2.450813 2.425962 23 C 6.326345 5.207022 4.269140 1.423719 2.805633 24 C 5.537408 4.951827 3.761013 2.450533 2.426254 25 C 4.153662 3.776115 2.485109 3.715178 1.403709 26 C 3.854690 6.214233 5.755497 10.337262 6.779477 27 C 4.877266 7.235817 6.581635 10.618375 7.421205 28 C 6.129662 8.522979 7.932898 11.965305 8.802456 29 C 6.572704 8.959432 8.561536 12.990060 9.578818 30 C 5.858106 8.163589 7.950943 12.770549 9.098525 31 C 4.512176 6.796785 6.590396 11.510234 7.758870 32 H 7.010238 8.403655 7.621267 9.951068 7.903759 33 H 5.564106 7.328344 7.129770 11.542671 8.115237 34 H 2.481325 4.239150 3.233591 7.154944 3.845876 35 H 2.115173 4.248382 4.326907 9.800155 5.695711 36 H 3.488275 1.080459 2.219162 6.601972 2.938434 37 H 4.833704 2.704877 2.726238 4.579907 2.163742 38 H 6.867242 5.048177 4.643241 2.673870 3.409270 39 H 6.178182 5.896300 4.631345 2.673813 3.409654 40 H 3.771012 4.056273 2.687074 4.590030 2.152392 41 H 4.907631 7.161403 6.327030 9.883729 6.983327 42 H 7.637535 10.026534 9.639861 14.017100 10.652723 43 H 6.498848 8.708133 8.640249 13.646619 9.860139 44 H 3.151669 4.786195 4.738204 9.703134 5.891092 45 H 2.611616 3.908050 3.488817 7.988943 4.389932 46 H 2.768131 4.828932 4.180829 8.531037 5.057848 47 H 2.707268 4.544174 4.404151 9.394822 5.565051 48 H 3.437390 5.731564 5.397457 10.205753 6.504649 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789061 2.428040 1.403280 0.000000 25 C 2.415016 2.789318 2.413185 1.384831 0.000000 26 C 8.075726 9.124605 9.075229 7.946887 6.723687 27 C 8.776513 9.696987 9.451641 8.210078 7.108656 28 C 10.158063 11.082602 10.819178 9.559609 8.479630 29 C 10.894416 11.917230 11.782336 10.580977 9.421808 30 C 10.346872 11.465485 11.491488 10.386168 9.142354 31 C 8.984957 10.123872 10.205553 9.149148 7.875884 32 H 8.865922 9.418250 9.095070 8.156626 7.520699 33 H 9.145302 10.187903 10.322586 9.425263 8.291847 34 H 5.205961 6.092083 5.911100 4.756870 3.562041 35 H 6.809767 8.078564 8.404537 7.536445 6.159242 36 H 2.898449 4.226987 5.275281 5.303240 4.311962 37 H 1.085376 2.131219 3.391027 3.874338 3.404063 38 H 2.146023 1.084665 2.159619 3.410365 3.873966 39 H 3.873867 3.410645 2.158440 1.084817 2.147424 40 H 3.397153 3.873823 3.396819 2.142178 1.084530 41 H 8.358714 9.165788 8.787393 7.491010 6.489434 42 H 11.973780 12.987705 12.827178 11.606911 10.467867 43 H 11.058407 12.228331 12.339692 11.283677 10.008885 44 H 6.886200 8.059545 8.375218 7.582673 6.323984 45 H 5.407798 6.473576 6.695559 5.906372 4.717701 46 H 6.401577 7.383867 7.272638 6.126228 4.905494 47 H 6.740379 7.890489 8.060888 7.113298 5.814822 48 H 7.804950 8.902543 8.907193 7.797789 6.522707 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386527 0.000000 29 C 2.829151 2.432046 1.386579 0.000000 30 C 2.446482 2.789048 2.382174 1.390813 0.000000 31 C 1.395434 2.379652 2.720352 2.394558 1.385337 32 H 5.226684 5.112965 5.725920 6.391053 6.475945 33 H 3.258850 4.017871 4.404283 4.186606 3.447881 34 H 3.190217 3.605043 4.990821 5.875075 5.632289 35 H 2.737356 4.007539 4.959279 5.019970 4.076517 36 H 7.258651 8.306196 9.586582 9.987118 9.142065 37 H 8.387875 9.225788 10.589919 11.211297 10.541269 38 H 10.113451 10.731386 12.117878 12.921213 12.422376 39 H 8.163537 8.243790 9.545103 10.661309 10.607085 40 H 5.880835 6.148527 7.502515 8.498997 8.313943 41 H 2.149384 1.082538 2.147430 3.406412 3.871455 42 H 3.912668 3.407865 2.149001 1.083724 2.163953 43 H 3.413132 3.872425 3.379948 2.164003 1.083938 44 H 2.849836 4.121709 5.084164 5.146846 4.193300 45 H 3.455195 4.438241 5.669597 6.125599 5.455951 46 H 3.359141 3.685436 4.793210 5.524158 5.314207 47 H 4.011352 4.712884 5.640783 5.991009 5.458858 48 H 2.671010 3.155285 3.921488 4.284091 3.937985 31 32 33 34 35 31 C 0.000000 32 H 5.924505 0.000000 33 H 2.907666 4.162397 0.000000 34 H 4.430036 5.258030 5.175912 0.000000 35 H 2.812753 7.059052 4.494423 3.499852 0.000000 36 H 7.778742 9.242729 8.182821 5.279724 5.188512 37 H 9.161002 9.352779 9.266915 5.755495 6.831150 38 H 11.066477 10.264648 11.028776 7.129010 8.952310 39 H 9.443012 8.130607 9.754814 5.014415 8.070560 40 H 7.102992 6.951041 7.701763 2.716856 5.607877 41 H 3.369204 4.919096 4.693476 3.168093 4.492756 42 H 3.388589 7.083273 4.949072 6.928877 6.025542 43 H 2.136644 7.219174 3.773948 6.553389 4.555815 44 H 2.924212 5.169760 2.578834 3.579595 2.485259 45 H 4.140705 4.689318 3.742619 2.447516 3.200279 46 H 4.320071 7.400479 6.338048 2.595341 3.060858 47 H 4.473802 8.579584 6.716168 3.866623 2.512156 48 H 3.146753 7.640313 5.714973 3.690002 2.476126 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.672757 2.455168 0.000000 39 H 6.326130 4.959123 4.305897 0.000000 40 H 4.797704 4.301079 4.958480 2.472266 0.000000 41 H 8.237007 8.919116 10.223053 7.419842 5.478890 42 H 11.049676 12.293996 13.996265 11.648693 9.526868 43 H 9.632952 11.167805 13.152012 11.558926 9.226558 44 H 5.645398 6.911744 8.882226 8.105216 5.869727 45 H 4.800764 5.593881 7.332380 6.429541 4.336105 46 H 5.853739 6.833222 8.402644 6.360716 4.046832 47 H 5.453174 6.915396 8.808223 7.542076 5.184347 48 H 6.739675 8.084746 9.888504 8.065427 5.693134 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954924 2.522350 0.000000 44 H 4.591103 6.152539 4.657614 0.000000 45 H 4.486409 7.182569 6.124990 1.771612 0.000000 46 H 3.493190 6.486062 6.161673 4.699236 4.368582 47 H 4.859764 6.909336 6.059690 4.819388 4.897415 48 H 3.476298 5.185579 4.664039 4.424720 4.776139 46 47 48 46 H 0.000000 47 H 1.773091 0.000000 48 H 1.772243 1.770150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403641 0.0701325 0.0646199 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8725501056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000486 -0.000261 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1275 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2330 2301. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980537 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005110 -0.000025233 0.000015385 2 9 0.000012580 0.000021141 0.000012701 3 9 -0.000003106 0.000000439 -0.000000355 4 8 -0.000065650 -0.000064307 0.000104679 5 7 -0.000128201 0.000162360 0.000050863 6 7 0.000033646 -0.000066745 -0.000121628 7 7 0.000002108 -0.000009088 -0.000008468 8 7 0.000010842 0.000017365 -0.000000011 9 7 -0.010046837 0.006891093 -0.009598373 10 6 0.000002577 -0.000009903 -0.000016987 11 6 -0.000017935 0.000037511 0.000035353 12 6 -0.000004424 -0.000043173 -0.000047954 13 6 0.000026588 -0.000012608 -0.000002087 14 6 -0.000046272 0.000023505 -0.000110521 15 6 -0.000010363 -0.000006489 0.000008363 16 6 0.000013701 0.000010749 0.000013422 17 6 -0.000016199 0.000004414 0.000000312 18 6 0.000025643 -0.000011320 0.000002657 19 6 0.009780489 -0.006703855 0.009334853 20 6 -0.000041605 0.000027855 -0.000037376 21 6 0.000031822 -0.000032033 0.000075520 22 6 -0.000193034 0.000078023 0.000065334 23 6 0.000336285 -0.000229893 0.000323199 24 6 0.000043140 0.000030401 -0.000218886 25 6 0.000074065 -0.000037923 0.000023049 26 6 0.000146833 0.000025639 0.000021294 27 6 -0.000038635 -0.000060903 -0.000023114 28 6 -0.000004090 -0.000002911 -0.000001982 29 6 -0.000003946 -0.000002406 -0.000000713 30 6 -0.000005723 -0.000003372 -0.000000502 31 6 0.000022035 0.000029427 0.000008111 32 1 -0.000000591 0.000001429 -0.000000002 33 1 -0.000006546 0.000000450 0.000010299 34 1 0.000003867 0.000006801 -0.000001417 35 1 0.000009038 0.000012008 -0.000007812 36 1 0.000000618 0.000002670 0.000003176 37 1 0.000009788 -0.000004565 0.000007143 38 1 0.000003969 0.000002012 -0.000007767 39 1 -0.000005880 0.000002548 -0.000000243 40 1 0.000007107 -0.000004064 0.000004204 41 1 0.000001104 0.000004051 0.000000087 42 1 -0.000004252 -0.000001612 -0.000000709 43 1 -0.000001296 0.000001686 0.000001578 44 1 -0.000082604 -0.000128384 0.000066982 45 1 0.000137762 0.000066863 0.000013302 46 1 -0.000003746 -0.000002407 0.000003788 47 1 -0.000002716 0.000001998 -0.000001368 48 1 0.000003153 0.000000755 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.010046837 RMS 0.001804463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510988 RMS 0.000962922 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 Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317440 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56974 0.00000 0.00000 0.00001 0.00001 2.56974 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54790 R5 2.66536 0.00000 0.00000 0.00001 0.00001 2.66537 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84151 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73330 -0.00000 0.00000 -0.00001 -0.00001 2.73329 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50099 -0.00000 0.00000 -0.00000 -0.00000 2.50099 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93041 0.00000 0.00000 0.00001 0.00001 2.93042 R19 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95415 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88786 -0.00000 0.00000 -0.00000 -0.00000 2.88786 R24 2.83499 -0.00000 0.00000 -0.00000 -0.00000 2.83499 R25 2.06783 0.00000 0.00000 0.00001 0.00001 2.06784 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63699 -0.00000 0.00000 -0.00001 -0.00001 2.63698 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62025 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62826 -0.00000 0.00000 -0.00000 -0.00000 2.62825 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85526 0.00000 0.00000 0.00000 0.00000 1.85526 A3 1.91520 0.00000 0.00000 0.00001 0.00001 1.91521 A4 2.12331 0.00001 0.00000 0.00003 0.00003 2.12334 A5 2.23954 -0.00002 0.00000 -0.00005 -0.00005 2.23948 A6 1.77547 -0.00000 0.00000 -0.00001 -0.00001 1.77547 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95381 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02256 0.00000 0.00000 0.00000 0.00000 2.02256 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13591 -0.00001 0.00000 -0.00002 -0.00002 2.13588 A14 2.21463 0.00001 0.00000 0.00002 0.00002 2.21466 A15 1.96499 0.00001 0.00000 0.00002 0.00002 1.96501 A16 1.87940 -0.00001 0.00000 -0.00004 -0.00004 1.87935 A17 1.88392 0.00001 0.00000 0.00005 0.00005 1.88397 A18 1.93327 0.00000 0.00000 0.00001 0.00001 1.93328 A19 1.90836 -0.00001 0.00000 -0.00002 -0.00002 1.90834 A20 1.89185 -0.00000 0.00000 -0.00001 -0.00001 1.89184 A21 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A22 1.92691 0.00000 0.00000 0.00001 0.00001 1.92693 A23 1.86485 -0.00000 0.00000 -0.00001 -0.00001 1.86484 A24 1.90464 -0.00001 0.00000 -0.00002 -0.00002 1.90462 A25 1.92265 0.00002 0.00000 0.00005 0.00005 1.92270 A26 1.92951 -0.00001 0.00000 -0.00003 -0.00003 1.92948 A27 1.93940 0.00000 0.00000 0.00001 0.00001 1.93941 A28 1.92619 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88071 -0.00001 0.00000 -0.00002 -0.00002 1.88069 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90418 0.00000 0.00000 0.00001 0.00001 1.90418 A32 1.88860 -0.00000 0.00000 -0.00000 -0.00000 1.88860 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88846 A39 1.98744 0.00000 0.00000 0.00002 0.00002 1.98745 A40 2.14099 -0.00001 0.00000 -0.00002 -0.00002 2.14097 A41 2.15475 0.00000 0.00000 0.00000 0.00000 2.15475 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A43 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08860 -0.00000 0.00000 -0.00001 -0.00001 2.08859 A47 2.20322 -0.00001 0.00000 -0.00004 -0.00004 2.20319 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07065 0.00004 0.00000 0.00013 0.00013 2.07078 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09716 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09108 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10006 A63 2.11070 0.00001 0.00000 0.00002 0.00002 2.11073 A64 2.08073 0.00001 0.00000 0.00002 0.00002 2.08074 A65 2.09173 -0.00001 0.00000 -0.00004 -0.00004 2.09170 A66 2.10483 0.00000 0.00000 0.00001 0.00001 2.10484 A67 2.13645 -0.00000 0.00000 -0.00001 -0.00001 2.13644 A68 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A72 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13921 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08272 0.00000 0.00000 0.00000 0.00000 2.08273 A81 2.07828 -0.00000 0.00000 -0.00001 -0.00001 2.07827 A82 2.05381 0.00000 0.00000 0.00001 0.00001 2.05382 A83 2.15081 0.00000 0.00000 0.00001 0.00001 2.15082 A84 3.14151 -0.00001 0.00000 -0.00003 -0.00003 3.14148 A85 3.14176 -0.00000 0.00000 -0.00001 -0.00001 3.14175 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 3.13754 -0.00000 0.00000 -0.00001 -0.00001 3.13753 D3 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D4 -3.12109 -0.00000 0.00000 -0.00001 -0.00001 -3.12109 D5 1.24336 -0.00001 0.00000 -0.00004 -0.00004 1.24332 D6 -0.85659 -0.00000 0.00000 -0.00002 -0.00002 -0.85660 D7 -2.95563 0.00001 0.00000 0.00002 0.00002 -2.95561 D8 0.00893 0.00001 0.00000 0.00002 0.00002 0.00895 D9 3.05028 -0.00004 0.00000 -0.00012 -0.00012 3.05017 D10 -0.01095 -0.00001 0.00000 -0.00002 -0.00002 -0.01097 D11 -3.13491 -0.00001 0.00000 -0.00003 -0.00003 -3.13494 D12 -3.04376 0.00004 0.00000 0.00012 0.00012 -3.04364 D13 0.11547 0.00003 0.00000 0.00011 0.00011 0.11558 D14 -1.40021 0.00010 0.00000 0.00032 0.00032 -1.39989 D15 2.74685 0.00010 0.00000 0.00033 0.00033 2.74718 D16 0.70777 0.00010 0.00000 0.00033 0.00033 0.70810 D17 1.62103 0.00005 0.00000 0.00016 0.00016 1.62119 D18 -0.51509 0.00005 0.00000 0.00017 0.00017 -0.51492 D19 -2.55417 0.00006 0.00000 0.00018 0.00018 -2.55400 D20 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D21 3.12752 -0.00000 0.00000 -0.00001 -0.00001 3.12750 D22 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D23 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00751 0.00000 0.00000 0.00001 0.00001 0.00752 D25 3.13047 0.00001 0.00000 0.00002 0.00002 3.13050 D26 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D27 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D28 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D29 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14120 D30 1.15751 0.00014 0.00000 0.00047 0.00047 1.15797 D31 -3.01226 0.00014 0.00000 0.00047 0.00047 -3.01179 D32 -0.89089 0.00014 0.00000 0.00044 0.00044 -0.89045 D33 -3.02020 0.00013 0.00000 0.00043 0.00043 -3.01977 D34 -0.90678 0.00013 0.00000 0.00043 0.00043 -0.90635 D35 1.21459 0.00013 0.00000 0.00041 0.00041 1.21499 D36 -0.93640 0.00013 0.00000 0.00041 0.00041 -0.93600 D37 1.17702 0.00013 0.00000 0.00041 0.00041 1.17743 D38 -2.98480 0.00012 0.00000 0.00038 0.00038 -2.98441 D39 -1.00518 0.00001 0.00000 0.00004 0.00004 -1.00514 D40 1.13401 0.00001 0.00000 0.00005 0.00005 1.13405 D41 -3.09041 0.00001 0.00000 0.00004 0.00004 -3.09037 D42 -3.11139 0.00002 0.00000 0.00005 0.00005 -3.11134 D43 -0.97220 0.00002 0.00000 0.00005 0.00005 -0.97215 D44 1.08657 0.00001 0.00000 0.00005 0.00005 1.08661 D45 1.05459 0.00001 0.00000 0.00002 0.00002 1.05462 D46 -3.08940 0.00001 0.00000 0.00003 0.00003 -3.08938 D47 -1.03064 0.00001 0.00000 0.00002 0.00002 -1.03061 D48 0.00127 0.00006 0.00000 0.00020 0.00020 0.00146 D49 -3.10867 0.00005 0.00000 0.00017 0.00017 -3.10850 D50 2.08058 0.00007 0.00000 0.00022 0.00022 2.08080 D51 -1.02936 0.00006 0.00000 0.00019 0.00019 -1.02916 D52 -2.09611 0.00006 0.00000 0.00020 0.00020 -2.09590 D53 1.07714 0.00005 0.00000 0.00017 0.00017 1.07732 D54 1.01971 0.00001 0.00000 0.00002 0.00002 1.01973 D55 3.11608 0.00001 0.00000 0.00002 0.00002 3.11610 D56 -1.07327 0.00001 0.00000 0.00002 0.00002 -1.07325 D57 -1.12107 0.00000 0.00000 0.00000 0.00000 -1.12107 D58 0.97530 0.00000 0.00000 0.00000 0.00000 0.97530 D59 3.06913 0.00000 0.00000 0.00000 0.00000 3.06913 D60 3.09088 0.00000 0.00000 0.00001 0.00001 3.09088 D61 -1.09594 0.00000 0.00000 0.00001 0.00001 -1.09594 D62 0.99789 0.00000 0.00000 0.00001 0.00001 0.99789 D63 2.27412 0.00001 0.00000 0.00005 0.00005 2.27417 D64 -0.87187 0.00001 0.00000 0.00003 0.00003 -0.87183 D65 -1.86054 0.00002 0.00000 0.00006 0.00006 -1.86048 D66 1.27666 0.00001 0.00000 0.00005 0.00005 1.27670 D67 0.22020 0.00002 0.00000 0.00006 0.00006 0.22027 D68 -2.92578 0.00002 0.00000 0.00005 0.00005 -2.92573 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D71 3.11569 0.00000 0.00000 0.00000 0.00000 3.11569 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00837 -0.00000 0.00000 -0.00000 -0.00000 3.00837 D74 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.13394 D75 -0.14237 0.00000 0.00000 0.00000 0.00000 -0.14237 D76 2.99851 0.00000 0.00000 0.00000 0.00000 2.99851 D77 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D82 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D86 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D87 -3.12809 0.00000 0.00000 0.00000 0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11761 -0.00001 0.00000 -0.00004 -0.00004 -3.11765 D102 0.02162 -0.00001 0.00000 -0.00003 -0.00003 0.02159 D103 -0.00601 -0.00000 0.00000 -0.00002 -0.00002 -0.00602 D104 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D105 0.00176 0.00003 0.00000 0.00008 0.00008 0.00184 D106 3.11738 0.00001 0.00000 0.00004 0.00004 3.11742 D107 -3.10926 0.00002 0.00000 0.00005 0.00005 -3.10921 D108 0.00636 0.00000 0.00000 0.00001 0.00001 0.00637 D109 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14122 D110 0.00148 0.00000 0.00000 0.00001 0.00001 0.00149 D111 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D112 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D113 -3.13739 0.00000 0.00000 0.00001 0.00001 -3.13738 D114 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00309 0.00000 0.00000 0.00001 0.00001 0.00309 D116 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D117 -0.00285 -0.00000 0.00000 -0.00001 -0.00001 -0.00286 D118 3.13329 -0.00001 0.00000 -0.00002 -0.00002 3.13327 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D121 3.11403 -0.00001 0.00000 -0.00004 -0.00004 3.11399 D122 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D123 -0.02222 -0.00001 0.00000 -0.00003 -0.00003 -0.02225 D124 -3.13819 0.00000 0.00000 0.00001 0.00001 -3.13817 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031967 0.000006 NO RMS Displacement 0.003174 0.000004 NO Predicted change in Energy=-8.182299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897338 8.113310 6.742090 2 9 0 -1.861674 10.900333 2.953103 3 9 0 2.407609 9.388549 -0.038550 4 8 0 1.165007 8.350990 4.471638 5 7 0 1.093367 11.273347 4.968264 6 7 0 2.343756 11.032379 5.442131 7 7 0 2.319441 12.900864 4.141759 8 7 0 -0.468579 7.312031 6.524765 9 7 0 3.568223 3.992827 12.059345 10 6 0 3.029747 12.039266 4.917141 11 6 0 1.104451 12.378836 4.195098 12 6 0 0.003809 10.349998 5.197054 13 6 0 0.027855 9.146419 4.219541 14 6 0 -1.277276 8.306930 4.408501 15 6 0 -1.281325 7.082127 3.494608 16 6 0 -1.423933 7.885204 5.840728 17 6 0 -2.154373 7.389197 8.104120 18 6 0 -0.859351 7.026398 7.816054 19 6 0 2.823344 4.503517 11.347581 20 6 0 0.082557 6.381858 8.732111 21 6 0 -0.221841 6.219444 10.093527 22 6 0 0.669844 5.604290 10.953756 23 6 0 1.901369 5.135359 10.466860 24 6 0 2.218668 5.294811 9.108975 25 6 0 1.316937 5.910841 8.257629 26 6 0 0.143153 9.637981 2.786126 27 6 0 1.235981 9.276066 1.996562 28 6 0 1.341025 9.755862 0.699944 29 6 0 0.394073 10.597561 0.136535 30 6 0 -0.697029 10.970426 0.914241 31 6 0 -0.799709 10.489882 2.209497 32 1 0 4.086946 12.157140 5.112332 33 1 0 0.212005 12.760589 3.717239 34 1 0 1.002540 7.903224 5.321771 35 1 0 -2.126337 8.947829 4.152114 36 1 0 -2.706830 7.258515 9.023420 37 1 0 -1.163223 6.586985 10.489421 38 1 0 0.424958 5.486284 12.003791 39 1 0 3.168974 4.932766 8.731296 40 1 0 1.560149 6.028491 7.207297 41 1 0 1.998538 8.623242 2.401796 42 1 0 0.511508 10.952391 -0.880698 43 1 0 -1.465256 11.632100 0.530917 44 1 0 -0.929676 10.908265 5.100954 45 1 0 0.082592 9.984138 6.223402 46 1 0 -0.411599 6.453185 3.699003 47 1 0 -2.183706 6.486910 3.650575 48 1 0 -1.248732 7.384052 2.444595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816276 0.000000 3 F 8.703205 5.427914 0.000000 4 O 4.659838 4.238620 4.791908 0.000000 5 N 5.390548 3.596148 5.508892 2.965121 0.000000 6 N 6.138397 4.888593 5.722248 3.085637 1.358709 7 N 7.543021 4.785056 5.460688 4.705623 2.198904 8 N 2.566739 5.251038 7.460663 2.821945 4.533695 9 N 9.330330 12.653895 13.297365 9.074267 10.460130 10 C 7.339885 5.392645 5.654399 4.156816 2.082983 11 C 6.379356 3.539268 5.344512 4.037782 1.349079 12 C 3.975747 2.969548 5.840735 2.422940 1.446393 13 C 3.998415 2.872350 4.883974 1.410453 2.493937 14 C 2.847407 3.030749 5.875759 2.443496 3.838347 15 C 3.771071 3.899837 5.604554 2.923890 5.037573 16 C 1.742243 4.197737 7.176815 2.965463 4.310162 17 C 1.712151 6.240731 9.545270 5.013807 5.955504 18 C 2.547189 6.297644 8.828794 4.127674 5.473536 19 C 8.183359 11.547117 12.396788 8.051815 9.461454 20 C 3.979684 7.589043 9.558795 4.816722 6.254194 21 C 4.687979 8.693988 10.936920 6.170289 7.317105 22 C 6.062846 9.923059 11.754626 7.057436 8.254919 23 C 6.765330 10.190778 11.345023 6.842894 8.280237 24 C 6.302349 9.271776 10.023552 5.652904 7.358986 25 C 4.990776 7.945854 9.061490 4.506788 6.294949 26 C 5.217169 2.375025 3.628881 2.354035 2.887742 27 C 6.399716 3.626111 2.350967 2.643256 3.583362 28 C 7.561033 4.079684 1.348293 4.028688 4.536811 29 C 7.787056 3.621204 2.355141 4.943130 4.928621 30 C 6.853341 2.349099 3.612329 4.794131 4.442115 31 C 5.531052 1.359849 4.068604 3.681338 3.436327 32 H 8.233401 6.451970 6.084148 4.840971 3.124638 33 H 6.357274 2.888703 5.504297 4.574046 2.133951 34 H 4.155778 4.774618 5.737025 0.974483 3.389830 35 H 2.828222 2.306500 6.189714 3.360246 4.054704 36 H 2.443652 7.129227 10.621386 6.074812 6.855994 37 H 4.402195 8.711424 11.464632 6.689252 7.585339 38 H 6.754585 10.791458 12.813140 8.092437 9.134304 39 H 7.132528 9.711169 9.866301 5.817631 7.659735 40 H 4.942882 7.317232 8.031841 3.610259 5.721859 41 H 6.562605 4.515564 2.590043 2.247919 3.798572 42 H 8.819722 4.509183 2.598079 5.986806 5.886589 43 H 7.280894 2.561175 4.511861 5.763094 5.134715 44 H 3.791674 2.341356 6.313597 3.365024 2.059998 45 H 3.556545 3.913367 6.706152 2.628207 2.063758 46 H 4.265594 4.736687 5.525722 2.585403 5.206717 47 H 3.565377 4.479785 6.565770 3.919543 5.948570 48 H 4.660277 3.605344 4.853128 3.296969 5.194318 6 7 8 9 10 6 N 0.000000 7 N 2.276575 0.000000 8 N 4.787726 6.684821 0.000000 9 N 9.738693 11.983352 7.612125 0.000000 10 C 1.326658 1.359449 6.096679 10.772475 0.000000 11 C 2.214478 1.323466 5.794332 11.757623 2.084088 12 C 2.449706 3.603154 3.348912 10.010479 3.476821 13 C 3.227223 4.399235 2.987555 10.027774 4.226887 14 C 4.648477 5.840527 2.474346 10.031239 5.721844 15 C 5.704257 6.873283 3.145674 10.315842 6.721768 16 C 4.925349 6.485074 1.307339 8.873749 6.159912 17 C 6.371195 8.129809 2.311324 7.741269 7.658661 18 C 5.651840 7.623288 1.379027 6.841891 6.975503 19 C 8.816484 11.076697 6.479511 1.149894 9.908616 20 C 6.128975 8.280846 2.457915 5.378459 7.432779 21 C 7.168132 9.301775 3.740412 4.815272 8.440268 22 C 7.914805 10.117532 4.881428 3.495674 9.133388 23 C 7.760055 10.024208 5.088680 2.572895 8.929533 24 C 6.810365 9.084901 4.238940 3.495875 7.982293 25 C 5.933931 8.173482 2.855559 4.816649 7.186806 26 C 3.720398 4.149744 4.445411 11.383824 4.317387 27 C 4.022903 4.349128 5.221837 11.602222 4.402574 28 C 5.012315 4.763867 6.570808 12.930931 5.084336 29 C 5.669186 5.005403 7.235217 13.994682 5.646192 30 C 5.454539 4.821054 6.701793 13.823625 5.572656 31 C 4.541541 4.390394 5.369351 12.582132 4.939297 32 H 2.100611 2.149235 6.798739 10.732477 1.081510 33 H 3.241345 2.154340 6.167024 12.559003 3.146385 34 H 3.406606 5.301232 1.990200 8.201758 4.623867 35 H 5.098159 5.949078 3.324676 10.931804 6.060318 36 H 7.250938 8.996116 3.354982 7.697912 8.522055 37 H 7.585221 9.606603 4.089831 5.619688 8.852044 38 H 8.803201 10.971627 5.843927 3.480462 9.997355 39 H 6.978888 9.234508 4.874574 3.481205 8.066568 40 H 5.363650 7.563303 2.495809 5.631932 6.598026 41 H 3.894452 4.629093 4.980443 10.824643 4.365728 42 H 6.583441 5.682450 8.309854 15.007456 6.413872 43 H 6.244058 5.382553 7.455373 14.717304 6.293632 44 H 3.293503 3.930301 3.895221 10.792292 4.121891 45 H 2.611907 4.224219 2.744952 9.061107 3.823035 46 H 5.621342 7.016208 2.953946 9.580587 6.673157 47 H 6.660997 7.852286 3.447239 10.488686 7.720942 48 H 5.933083 6.785826 4.154710 11.275942 6.788953 11 12 13 14 15 11 C 0.000000 12 C 2.516249 0.000000 13 C 3.407077 1.550713 0.000000 14 C 4.722137 2.537148 1.563270 0.000000 15 C 5.851301 3.902418 2.549663 1.528188 0.000000 16 C 5.412351 2.920269 2.515273 1.500211 2.483857 17 C 7.127193 4.677085 4.789562 3.907574 4.701500 18 C 6.753994 4.318625 4.268083 3.664129 4.342357 19 C 10.776514 8.942041 8.954343 8.912456 9.228582 20 C 7.588972 5.314975 5.292361 4.924292 5.457287 21 C 8.630679 6.409979 6.567590 6.147443 6.738876 22 C 9.579290 7.490324 7.635999 7.344107 7.850474 23 C 9.614470 7.652715 7.656870 7.540979 7.907701 24 C 8.693162 6.764882 6.598569 6.587028 6.853142 25 C 7.640960 5.549553 5.332622 5.223693 5.550607 26 C 3.228247 2.517729 1.519738 2.534051 3.010560 27 C 3.805002 3.593706 2.533380 3.615679 3.659828 28 C 4.376306 4.729180 3.805706 4.765323 4.672871 29 C 4.488820 5.081579 4.348662 5.127386 5.142167 30 C 3.999121 4.383901 3.844147 4.431788 4.703037 31 C 3.337151 3.096886 2.555392 3.135119 3.673726 32 H 3.128218 4.465977 5.132031 6.640359 7.562481 33 H 1.081916 2.836221 3.653552 4.746670 5.875758 34 H 4.616371 2.645699 1.926255 2.488896 3.037888 35 H 4.712923 2.755993 2.164376 1.094253 2.151093 36 H 8.003514 5.616574 5.841227 4.943710 5.712349 37 H 8.849090 6.597832 6.876102 6.320507 7.013311 38 H 10.437656 8.376440 8.610972 8.279014 8.824075 39 H 8.960096 7.201079 6.926576 7.059794 7.200543 40 H 7.043286 5.013849 4.582149 4.590809 4.792513 41 H 4.256737 3.843708 2.731575 3.854592 3.785072 42 H 5.305660 6.128597 5.432116 6.178498 6.110360 43 H 4.537315 5.057151 4.691901 5.111531 5.433190 44 H 2.668487 1.091921 2.190400 2.714269 4.164533 45 H 3.300423 1.092452 2.172609 2.820662 4.210493 46 H 6.136599 4.195458 2.778055 2.165446 1.092597 47 H 6.769289 4.701092 3.505383 2.169917 1.092200 48 H 5.792201 4.235767 2.808210 2.170126 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.429509 0.000000 18 C 2.226705 1.375387 0.000000 19 C 7.733085 6.604912 5.691999 0.000000 20 C 3.590217 2.532382 1.463482 4.228565 0.000000 21 C 4.722931 3.010107 2.498895 3.713517 1.404453 22 C 5.977418 4.391187 3.769085 2.450380 2.425948 23 C 6.326166 5.206858 4.269001 1.423001 2.805565 24 C 5.537158 4.951735 3.760882 2.450130 2.426246 25 C 4.153539 3.776122 2.485092 3.714516 1.403811 26 C 3.854682 6.214235 5.755481 10.336569 6.779435 27 C 4.877217 7.235817 6.581635 10.617839 7.421216 28 C 6.129601 8.522954 7.932884 11.964806 8.802463 29 C 6.572658 8.959385 8.561500 12.989468 9.578785 30 C 5.858093 8.163542 7.950895 12.769829 9.098450 31 C 4.512188 6.796760 6.590354 11.509460 7.758785 32 H 7.010690 8.404650 7.622367 9.952535 7.905176 33 H 5.563710 7.327777 7.129448 11.542116 8.115042 34 H 2.481413 4.239315 3.233715 7.154280 3.845952 35 H 2.115173 4.248349 4.326847 9.799285 5.695594 36 H 3.488279 1.080462 2.219186 6.601103 2.938378 37 H 4.833601 2.704734 2.726227 4.579300 2.163835 38 H 6.867064 5.047917 4.643117 2.673705 3.409279 39 H 6.177951 5.896222 4.631238 2.673698 3.409669 40 H 3.770893 4.056290 2.687077 4.589462 2.152489 41 H 4.907571 7.161427 6.327055 9.883294 6.983386 42 H 7.637482 10.026476 9.639822 14.016539 10.652693 43 H 6.498848 8.708072 8.640188 13.645842 9.860038 44 H 3.151261 4.785679 4.737679 9.701871 5.890524 45 H 2.611815 3.908303 3.488843 7.987874 4.389765 46 H 2.768119 4.828917 4.180809 8.530346 5.057811 47 H 2.707259 4.544122 4.404109 9.394057 5.564979 48 H 3.437378 5.731530 5.397417 10.205021 6.504582 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789331 2.428549 1.403551 0.000000 25 C 2.415283 2.789588 2.413221 1.384702 0.000000 26 C 8.075749 9.124595 9.075164 7.946653 6.723592 27 C 8.776618 9.697101 9.451674 8.209901 7.108604 28 C 10.158159 11.082721 10.819228 9.559447 8.479586 29 C 10.894445 11.917259 11.782326 10.580783 9.421740 30 C 10.346831 11.465409 11.491397 10.385930 9.142254 31 C 8.984904 10.123767 10.205429 9.148888 7.875767 32 H 8.867591 9.420120 9.096875 8.158135 7.522107 33 H 9.145044 10.187708 10.322571 9.425250 8.291867 34 H 5.206138 6.092211 5.911084 4.756647 3.561979 35 H 6.809668 8.078379 8.404365 7.536184 6.159114 36 H 2.898270 4.226652 5.275112 5.303205 4.312002 37 H 1.085366 2.131063 3.391084 3.874601 3.404300 38 H 2.145922 1.084651 2.159883 3.410868 3.874223 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874087 3.396891 2.142035 1.084524 41 H 8.358890 9.165998 8.787493 7.490871 6.489413 42 H 11.973813 12.987746 12.827184 11.606729 10.467806 43 H 11.058320 12.228194 12.339561 11.283422 10.008770 44 H 6.885626 8.058902 8.374617 7.582028 6.323457 45 H 5.407722 6.473343 6.695188 5.905856 4.717355 46 H 6.401607 7.383873 7.272577 6.126004 4.905409 47 H 6.740332 7.890388 8.060786 7.113095 5.814749 48 H 7.804932 8.902489 8.907103 7.797547 6.522605 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386527 0.000000 29 C 2.829149 2.432048 1.386580 0.000000 30 C 2.446481 2.789050 2.382174 1.390812 0.000000 31 C 1.395430 2.379648 2.720345 2.394552 1.385335 32 H 5.225983 5.112398 5.724979 6.389691 6.474464 33 H 3.259202 4.018850 4.405354 4.187276 3.447873 34 H 3.190207 3.605025 4.990804 5.875062 5.632281 35 H 2.737301 4.007409 4.959132 5.019856 4.076474 36 H 7.258656 8.306203 9.586559 9.987069 9.142011 37 H 8.387845 9.225833 10.589944 11.211251 10.541156 38 H 10.113424 10.731488 12.117980 12.921218 12.422270 39 H 8.163314 8.243626 9.544961 10.661140 10.606869 40 H 5.880735 6.148462 7.502463 8.498929 8.313851 41 H 2.149386 1.082537 2.147429 3.406413 3.871456 42 H 3.912666 3.407866 2.149002 1.083724 2.163953 43 H 3.413130 3.872427 3.379948 2.164004 1.083938 44 H 2.850090 4.122062 5.084585 5.147262 4.193633 45 H 3.455193 4.438226 5.669599 6.125623 5.455984 46 H 3.359169 3.685306 4.793091 5.524141 5.314304 47 H 4.011333 4.712686 5.640568 5.990899 5.458905 48 H 2.670988 3.155035 3.921241 4.283992 3.938075 31 32 33 34 35 31 C 0.000000 32 H 5.923309 0.000000 33 H 2.907397 4.162403 0.000000 34 H 4.430028 5.258634 5.176240 0.000000 35 H 2.812762 7.058794 4.493784 3.499881 0.000000 36 H 7.778714 9.243837 8.182174 5.279894 5.188485 37 H 9.160889 9.354357 9.266449 5.755660 6.831006 38 H 11.066345 10.266581 11.028499 7.129137 8.952108 39 H 9.442767 8.132107 9.754960 5.014172 8.070314 40 H 7.102882 6.952260 7.701891 2.716755 5.607749 41 H 3.369200 4.919033 4.694649 3.168074 4.492612 42 H 3.388585 7.081778 4.949779 6.928864 6.025420 43 H 2.136644 7.217477 3.773505 6.553382 4.555810 44 H 2.924459 5.169750 2.578606 3.579454 2.485076 45 H 4.140732 4.689485 3.742496 2.447335 3.200552 46 H 4.320206 7.400642 6.338182 2.595337 3.060863 47 H 4.473918 8.579587 6.715871 3.866653 2.512161 48 H 3.146915 7.639937 5.714939 3.689974 2.476128 36 37 38 39 40 36 H 0.000000 37 H 2.232227 0.000000 38 H 4.672420 2.455031 0.000000 39 H 6.326098 4.959372 4.306417 0.000000 40 H 4.797746 4.301280 4.958730 2.472146 0.000000 41 H 8.237042 8.919235 10.223256 7.419711 5.478846 42 H 11.049614 12.293946 13.996281 11.648539 9.526809 43 H 9.632879 11.167642 13.151837 11.558694 9.226459 44 H 5.644881 6.911120 8.881557 8.104622 5.869250 45 H 4.801041 5.593891 7.332176 6.428970 4.335708 46 H 5.853721 6.833200 8.402632 6.360515 4.046761 47 H 5.453118 6.915289 8.808098 7.541902 5.184290 48 H 6.739640 8.084668 9.888427 8.065206 5.693038 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954925 2.522351 0.000000 44 H 4.591429 6.152976 4.657899 0.000000 45 H 4.486375 7.182598 6.125031 1.771605 0.000000 46 H 3.492943 6.486034 6.161828 4.699107 4.368574 47 H 4.859478 6.909207 6.059820 4.819188 4.897565 48 H 3.475943 5.185466 4.664221 4.424716 4.776217 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772243 1.770149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405314 0.0701789 0.0646719 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7589701949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000623 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 933 664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1352 255. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28905998 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006028 0.000006886 -0.000062101 2 9 0.000011839 0.000023332 0.000011268 3 9 -0.000000441 -0.000000251 -0.000002577 4 8 -0.000058288 -0.000058026 0.000094242 5 7 -0.000127611 0.000164044 0.000049096 6 7 0.000031418 -0.000065756 -0.000122653 7 7 0.000006216 -0.000007402 -0.000008499 8 7 -0.000000892 0.000023962 0.000024151 9 7 0.030535158 -0.020933664 0.029153884 10 6 0.000003304 -0.000007619 -0.000018478 11 6 -0.000018561 0.000034930 0.000038214 12 6 -0.000007563 -0.000046595 -0.000047305 13 6 0.000016838 -0.000019685 -0.000002532 14 6 -0.000044594 0.000018287 -0.000106976 15 6 -0.000008029 0.000002635 0.000004346 16 6 -0.000054658 0.000045775 -0.000010488 17 6 0.000051330 -0.000024688 0.000001024 18 6 -0.000075885 0.000025228 -0.000009550 19 6 -0.029699682 0.020366119 -0.028364646 20 6 0.000133402 -0.000082726 0.000115472 21 6 -0.000087647 0.000097342 -0.000228498 22 6 0.000598578 -0.000235634 -0.000198486 23 6 -0.001011219 0.000698701 -0.000985056 24 6 -0.000123084 -0.000091777 0.000661307 25 6 -0.000219735 0.000116742 -0.000071258 26 6 0.000151858 0.000027657 0.000025544 27 6 -0.000040093 -0.000060178 -0.000025166 28 6 -0.000007074 -0.000002021 -0.000000870 29 6 -0.000002580 -0.000002945 -0.000001684 30 6 -0.000006950 -0.000002926 -0.000000223 31 6 0.000022941 0.000029000 0.000007955 32 1 -0.000000302 0.000001681 -0.000000117 33 1 -0.000006358 0.000000249 0.000010180 34 1 -0.000008459 -0.000001302 0.000012968 35 1 0.000009150 0.000012307 -0.000010429 36 1 0.000007543 -0.000000213 -0.000000714 37 1 -0.000018574 0.000015101 -0.000017534 38 1 0.000001793 -0.000004788 0.000023901 39 1 0.000023675 -0.000009045 -0.000005479 40 1 -0.000017932 0.000011572 -0.000015045 41 1 0.000001057 0.000003782 0.000001276 42 1 -0.000004173 -0.000001596 -0.000000947 43 1 -0.000001383 0.000001903 0.000001287 44 1 -0.000083049 -0.000129678 0.000067907 45 1 0.000137509 0.000064561 0.000012141 46 1 -0.000003084 -0.000003110 0.000003941 47 1 -0.000003604 0.000002410 0.000000127 48 1 0.000003918 -0.000002580 -0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.030535158 RMS 0.005480868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121643 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315089 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56974 0.00000 0.00000 0.00000 0.00000 2.56974 R4 2.54790 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66537 -0.00000 0.00000 -0.00000 -0.00000 2.66537 R6 1.84151 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56759 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73329 0.00000 0.00000 0.00000 0.00000 2.73329 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50702 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50099 0.00000 0.00000 0.00000 0.00000 2.50099 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93042 0.00000 0.00000 0.00000 0.00000 2.93042 R19 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95415 -0.00001 0.00000 -0.00001 -0.00001 2.95414 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88786 -0.00000 0.00000 -0.00000 -0.00000 2.88786 R24 2.83499 0.00000 0.00000 0.00000 0.00000 2.83499 R25 2.06784 0.00000 0.00000 0.00000 0.00000 2.06784 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05104 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63698 0.00000 0.00000 0.00000 0.00000 2.63698 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R48 2.62825 0.00000 0.00000 0.00000 0.00000 2.62826 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85526 -0.00001 0.00000 -0.00002 -0.00002 1.85525 A3 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A4 2.12334 0.00001 0.00000 0.00001 0.00001 2.12335 A5 2.23948 -0.00002 0.00000 -0.00002 -0.00002 2.23947 A6 1.77547 0.00000 0.00000 0.00000 0.00000 1.77547 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02256 0.00000 0.00000 0.00000 0.00000 2.02256 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13588 -0.00001 0.00000 -0.00001 -0.00001 2.13588 A14 2.21466 0.00001 0.00000 0.00001 0.00001 2.21466 A15 1.96501 0.00001 0.00000 0.00001 0.00001 1.96502 A16 1.87935 -0.00002 0.00000 -0.00002 -0.00002 1.87934 A17 1.88397 0.00002 0.00000 0.00002 0.00002 1.88398 A18 1.93328 0.00000 0.00000 0.00000 0.00000 1.93328 A19 1.90834 -0.00001 0.00000 -0.00001 -0.00001 1.90833 A20 1.89184 -0.00000 0.00000 -0.00000 -0.00000 1.89184 A21 1.91510 0.00000 0.00000 0.00000 0.00000 1.91511 A22 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A23 1.86484 -0.00000 0.00000 -0.00000 -0.00000 1.86484 A24 1.90462 -0.00001 0.00000 -0.00001 -0.00001 1.90460 A25 1.92270 0.00001 0.00000 0.00002 0.00002 1.92272 A26 1.92948 0.00000 0.00000 0.00000 0.00000 1.92948 A27 1.93941 0.00001 0.00000 0.00001 0.00001 1.93942 A28 1.92620 -0.00002 0.00000 -0.00002 -0.00002 1.92618 A29 1.88069 -0.00000 0.00000 -0.00000 -0.00000 1.88069 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90418 A32 1.88860 0.00001 0.00000 0.00001 0.00001 1.88860 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88846 -0.00000 0.00000 -0.00000 -0.00000 1.88846 A39 1.98745 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.14097 0.00002 0.00000 0.00002 0.00002 2.14100 A41 2.15475 -0.00001 0.00000 -0.00001 -0.00001 2.15474 A42 1.93213 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10147 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08859 0.00001 0.00000 0.00001 0.00001 2.08860 A47 2.20319 0.00003 0.00000 0.00004 0.00004 2.20322 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07078 -0.00012 0.00000 -0.00013 -0.00013 2.07065 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09716 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09760 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11073 -0.00002 0.00000 -0.00002 -0.00002 2.11071 A64 2.08074 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09173 A66 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04149 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A71 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A79 2.11989 -0.00000 0.00000 -0.00000 -0.00000 2.11989 A80 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A81 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A82 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05381 A83 2.15082 0.00000 0.00000 0.00000 0.00000 2.15082 A84 3.14148 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D2 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D4 -3.12109 0.00000 0.00000 0.00000 0.00000 -3.12109 D5 1.24332 -0.00001 0.00000 -0.00001 -0.00001 1.24331 D6 -0.85660 0.00000 0.00000 0.00000 0.00000 -0.85660 D7 -2.95561 0.00001 0.00000 0.00001 0.00001 -2.95561 D8 0.00895 0.00001 0.00000 0.00001 0.00001 0.00896 D9 3.05017 -0.00004 0.00000 -0.00004 -0.00004 3.05013 D10 -0.01097 -0.00001 0.00000 -0.00001 -0.00001 -0.01098 D11 -3.13494 -0.00001 0.00000 -0.00001 -0.00001 -3.13495 D12 -3.04364 0.00004 0.00000 0.00004 0.00004 -3.04360 D13 0.11558 0.00003 0.00000 0.00004 0.00004 0.11562 D14 -1.39989 0.00010 0.00000 0.00010 0.00010 -1.39979 D15 2.74718 0.00010 0.00000 0.00011 0.00011 2.74728 D16 0.70810 0.00010 0.00000 0.00011 0.00011 0.70821 D17 1.62119 0.00005 0.00000 0.00005 0.00005 1.62125 D18 -0.51492 0.00005 0.00000 0.00006 0.00006 -0.51487 D19 -2.55400 0.00006 0.00000 0.00006 0.00006 -2.55394 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12750 -0.00000 0.00000 -0.00000 -0.00000 3.12750 D22 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 3.13050 0.00001 0.00000 0.00001 0.00001 3.13050 D26 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D27 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D28 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D29 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D30 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0.00153 D49 -3.10850 0.00005 0.00000 0.00005 0.00005 -3.10844 D50 2.08080 0.00007 0.00000 0.00008 0.00008 2.08087 D51 -1.02916 0.00006 0.00000 0.00007 0.00007 -1.02910 D52 -2.09590 0.00006 0.00000 0.00007 0.00007 -2.09584 D53 1.07732 0.00006 0.00000 0.00006 0.00006 1.07738 D54 1.01973 -0.00000 0.00000 -0.00000 -0.00000 1.01973 D55 3.11610 -0.00000 0.00000 -0.00000 -0.00000 3.11610 D56 -1.07325 -0.00000 0.00000 -0.00000 -0.00000 -1.07325 D57 -1.12107 0.00001 0.00000 0.00001 0.00001 -1.12105 D58 0.97530 0.00001 0.00000 0.00001 0.00001 0.97531 D59 3.06913 0.00001 0.00000 0.00001 0.00001 3.06914 D60 3.09088 0.00000 0.00000 0.00000 0.00000 3.09088 D61 -1.09594 -0.00000 0.00000 -0.00000 -0.00000 -1.09594 D62 0.99789 0.00000 0.00000 0.00000 0.00000 0.99790 D63 2.27417 0.00001 0.00000 0.00002 0.00002 2.27418 D64 -0.87183 0.00001 0.00000 0.00001 0.00001 -0.87182 D65 -1.86048 0.00002 0.00000 0.00002 0.00002 -1.86046 D66 1.27670 0.00001 0.00000 0.00001 0.00001 1.27672 D67 0.22027 0.00002 0.00000 0.00002 0.00002 0.22029 D68 -2.92573 0.00002 0.00000 0.00002 0.00002 -2.92571 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D71 3.11569 0.00000 0.00000 0.00000 0.00000 3.11569 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00837 -0.00000 0.00000 -0.00000 -0.00000 3.00837 D74 -0.13394 -0.00000 0.00000 -0.00000 -0.00000 -0.13394 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99851 -0.00000 0.00000 -0.00000 -0.00000 2.99851 D77 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D82 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11765 -0.00001 0.00000 -0.00002 -0.00002 -3.11767 D102 0.02159 -0.00001 0.00000 -0.00001 -0.00001 0.02158 D103 -0.00602 -0.00001 0.00000 -0.00001 -0.00001 -0.00603 D104 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D105 0.00184 0.00003 0.00000 0.00003 0.00003 0.00187 D106 3.11742 0.00001 0.00000 0.00001 0.00001 3.11743 D107 -3.10921 0.00002 0.00000 0.00002 0.00002 -3.10919 D108 0.00637 0.00000 0.00000 0.00000 0.00000 0.00638 D109 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D110 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D111 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D112 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D113 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13737 D114 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D115 0.00309 0.00000 0.00000 0.00000 0.00000 0.00310 D116 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D117 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D118 3.13327 -0.00001 0.00000 -0.00001 -0.00001 3.13326 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 3.11399 -0.00001 0.00000 -0.00001 -0.00001 3.11398 D122 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D123 -0.02225 -0.00001 0.00000 -0.00001 -0.00001 -0.02226 D124 -3.13817 0.00000 0.00000 0.00000 0.00000 -3.13817 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031475 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.110928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897898 8.113829 6.741450 2 9 0 -1.861550 10.900904 2.952567 3 9 0 2.407742 9.388423 -0.038725 4 8 0 1.164643 8.351138 4.471381 5 7 0 1.093085 11.273616 4.967917 6 7 0 2.343513 11.032619 5.441666 7 7 0 2.319097 12.901177 4.141401 8 7 0 -0.469190 7.312379 6.524354 9 7 0 3.584845 3.980760 12.076000 10 6 0 3.029464 12.039537 4.916677 11 6 0 1.104110 12.379146 4.194808 12 6 0 0.003544 10.350244 5.196694 13 6 0 0.027593 9.146677 4.219168 14 6 0 -1.277630 8.307311 4.407992 15 6 0 -1.281701 7.082501 3.494109 16 6 0 -1.424458 7.885621 5.840214 17 6 0 -2.155060 7.389657 8.103565 18 6 0 -0.860049 7.026764 7.815628 19 6 0 2.822865 4.503267 11.347867 20 6 0 0.081808 6.382137 8.731788 21 6 0 -0.222573 6.219713 10.093103 22 6 0 0.669192 5.604427 10.953373 23 6 0 1.900495 5.135492 10.466673 24 6 0 2.217770 5.294919 9.109059 25 6 0 1.316117 5.911048 8.257493 26 6 0 0.143088 9.638226 2.785764 27 6 0 1.235927 9.276140 1.996293 28 6 0 1.341151 9.755907 0.699678 29 6 0 0.394375 10.597743 0.136182 30 6 0 -0.696733 10.970785 0.913795 31 6 0 -0.799594 10.490269 2.209047 32 1 0 4.086678 12.157399 5.111791 33 1 0 0.211623 12.760916 3.717041 34 1 0 1.002030 7.903386 5.321502 35 1 0 -2.126605 8.948286 4.151510 36 1 0 -2.707596 7.259019 9.022820 37 1 0 -1.163950 6.587300 10.488995 38 1 0 0.424270 5.486417 12.003413 39 1 0 3.168093 4.932799 8.731457 40 1 0 1.559443 6.028659 7.207177 41 1 0 1.998350 8.623203 2.401596 42 1 0 0.511949 10.952545 -0.881045 43 1 0 -1.464824 11.632578 0.530402 44 1 0 -0.929941 10.908510 5.100601 45 1 0 0.082318 9.984361 6.223035 46 1 0 -0.412056 6.453477 3.698599 47 1 0 -2.184156 6.487372 3.649991 48 1 0 -1.248972 7.384409 2.444093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816372 0.000000 3 F 8.703171 5.427916 0.000000 4 O 4.659804 4.238625 4.791900 0.000000 5 N 5.390512 3.595889 5.508969 2.965223 0.000000 6 N 6.138498 4.888304 5.722080 3.085698 1.358708 7 N 7.542943 4.784583 5.460838 4.705795 2.198906 8 N 2.566724 5.251080 7.460611 2.821903 4.533719 9 N 9.357652 12.680247 13.318970 9.098782 10.484249 10 C 7.339931 5.392238 5.654286 4.156938 2.082984 11 C 6.379214 3.538855 5.344781 4.037945 1.349079 12 C 3.975699 2.969497 5.840794 2.422943 1.446394 13 C 3.998397 2.872360 4.883974 1.410452 2.493947 14 C 2.847407 3.030834 5.875718 2.443489 3.838330 15 C 3.771069 3.899961 5.604479 2.923885 5.037576 16 C 1.742220 4.197796 7.176774 2.965443 4.310155 17 C 1.712189 6.240816 9.545214 5.013745 5.955491 18 C 2.547233 6.297724 8.828746 4.127631 5.473568 19 C 8.184275 11.547925 12.397240 8.052446 9.462216 20 C 3.979805 7.589156 9.558746 4.816697 6.254276 21 C 4.688135 8.694081 10.936782 6.170178 7.317132 22 C 6.063128 9.923216 11.754463 7.057345 8.255003 23 C 6.765527 10.190916 11.344960 6.842908 8.280387 24 C 6.302530 9.272018 10.023713 5.653107 7.359266 25 C 4.990847 7.945973 9.061513 4.506843 6.295093 26 C 5.217167 2.375026 3.628884 2.354034 2.887697 27 C 6.399687 3.626111 2.350969 2.643250 3.583415 28 C 7.561016 4.079684 1.348295 4.028681 4.536832 29 C 7.787070 3.621205 2.355142 4.943126 4.928556 30 C 6.853385 2.349100 3.612330 4.794131 4.441966 31 C 5.531096 1.359850 4.068605 3.681339 3.436165 32 H 8.233502 6.451546 6.083902 4.841078 3.124639 33 H 6.357011 2.888271 5.504764 4.574213 2.133947 34 H 4.155716 4.774626 5.737020 0.974490 3.389950 35 H 2.828250 2.306607 6.189676 3.360241 4.054638 36 H 2.443678 7.129312 10.621329 6.074748 6.855976 37 H 4.402382 8.711578 11.464561 6.689182 7.585386 38 H 6.754876 10.791638 12.812997 8.092360 9.134396 39 H 7.132694 9.711393 9.866449 5.817827 7.660017 40 H 4.942947 7.317355 8.031857 3.610313 5.722006 41 H 6.562549 4.515564 2.590044 2.247909 3.798711 42 H 8.819739 4.509184 2.598079 5.986801 5.886524 43 H 7.280962 2.561175 4.511862 5.763094 5.134519 44 H 3.791501 2.341368 6.313752 3.365019 2.059986 45 H 3.556589 3.913392 6.706144 2.628144 2.063771 46 H 4.265574 4.736792 5.525646 2.585399 5.206761 47 H 3.565377 4.479926 6.565688 3.919536 5.948561 48 H 4.660289 3.605487 4.853042 3.296968 5.194310 6 7 8 9 10 6 N 0.000000 7 N 2.276576 0.000000 8 N 4.787870 6.684885 0.000000 9 N 9.761353 12.005575 7.639088 0.000000 10 C 1.326660 1.359448 6.096821 10.793898 0.000000 11 C 2.214477 1.323467 5.794323 11.781346 2.084087 12 C 2.449714 3.603150 3.348848 10.035980 3.476825 13 C 3.227192 4.399240 2.987529 10.053385 4.226865 14 C 4.648490 5.840473 2.474359 10.057885 5.721829 15 C 5.704261 6.873262 3.145697 10.341806 6.721760 16 C 4.925448 6.485058 1.307360 8.900904 6.159980 17 C 6.371345 8.129802 2.311284 7.768355 7.658781 18 C 5.652024 7.623362 1.379034 6.869207 6.975681 19 C 8.817337 11.077538 6.480356 1.176353 9.909503 20 C 6.129208 8.281002 2.457989 5.405705 7.433029 21 C 7.168313 9.301871 3.740415 4.841615 8.440466 22 C 7.915019 10.117693 4.881518 3.521026 9.133631 23 C 7.760352 10.024479 5.088824 2.600072 8.929886 24 C 6.810784 9.085321 4.239174 3.521171 7.982781 25 C 5.934216 8.173745 2.855665 4.842947 7.187141 26 C 3.720218 4.149654 4.445392 11.408818 4.317204 27 C 4.022756 4.349212 5.221794 11.625790 4.402474 28 C 5.012103 4.763881 6.570770 12.954042 5.084137 29 C 5.668900 5.005212 7.235200 14.018660 5.645848 30 C 5.454222 4.820694 6.701797 13.848725 5.572239 31 C 4.541265 4.390069 5.369360 12.607687 4.938944 32 H 2.100613 2.149234 6.798934 10.752185 1.081510 33 H 3.241342 2.154345 6.166934 12.583401 3.146386 34 H 3.406775 5.301436 1.990134 8.226857 4.624080 35 H 5.098127 5.948926 3.324696 10.958765 6.060227 36 H 7.251098 8.996102 3.354942 7.724229 8.522184 37 H 7.585426 9.606697 4.089842 5.644793 8.852250 38 H 8.803429 10.971794 5.844013 3.501644 9.997611 39 H 6.979288 9.234959 4.874786 3.502289 8.067062 40 H 5.363899 7.563569 2.495905 5.656994 6.598333 41 H 3.894413 4.629349 4.980377 10.847274 4.365795 42 H 6.583139 5.682246 8.309837 15.031085 6.413503 43 H 6.243708 5.382074 7.455392 14.742805 6.293143 44 H 3.293513 3.930272 3.895064 10.818189 4.121885 45 H 2.611969 4.224239 2.744894 9.086701 3.823086 46 H 5.621386 7.016275 2.953959 9.605749 6.673218 47 H 6.661018 7.852240 3.447276 10.514852 7.720937 48 H 5.933029 6.785773 4.154730 11.301516 6.788881 11 12 13 14 15 11 C 0.000000 12 C 2.516240 0.000000 13 C 3.407101 1.550713 0.000000 14 C 4.722073 2.537131 1.563265 0.000000 15 C 5.851284 3.902409 2.549664 1.528188 0.000000 16 C 5.412280 2.920218 2.515254 1.500213 2.483866 17 C 7.127101 4.677023 4.789534 3.907586 4.701509 18 C 6.753980 4.318579 4.268075 3.664172 4.342399 19 C 10.777283 8.942742 8.955063 8.913286 9.229379 20 C 7.589031 5.314967 5.292387 4.924385 5.457376 21 C 8.630676 6.409931 6.567557 6.147494 6.738908 22 C 9.579361 7.490341 7.636013 7.344229 7.850561 23 C 9.614627 7.652760 7.656938 7.541122 7.907836 24 C 8.693467 6.765035 6.598784 6.587287 6.853424 25 C 7.641116 5.549576 5.332698 5.223816 5.550748 26 C 3.228252 2.517743 1.519739 2.534048 3.010566 27 C 3.805193 3.593750 2.533378 3.615646 3.659776 28 C 4.376472 4.729227 3.805707 4.765296 4.672826 29 C 4.488827 5.081613 4.348666 5.127382 5.142163 30 C 3.998945 4.383912 3.844153 4.431811 4.703080 31 C 3.336943 3.096881 2.555399 3.135153 3.673785 32 H 3.128217 4.465983 5.131998 6.640355 7.562473 33 H 1.081916 2.836197 3.653591 4.746566 5.875723 34 H 4.616523 2.645687 1.926250 2.488876 3.037869 35 H 4.712769 2.755981 2.164372 1.094254 2.151091 36 H 8.003405 5.616510 5.841197 4.943718 5.712353 37 H 8.849088 6.597821 6.876112 6.320598 7.013382 38 H 10.437729 8.376469 8.611000 8.279149 8.824176 39 H 8.960429 7.201224 6.926779 7.060037 7.200813 40 H 7.043464 5.013877 4.582227 4.590934 4.792657 41 H 4.257039 3.843761 2.731570 3.854538 3.784982 42 H 5.305670 6.128635 5.432121 6.178493 6.110352 43 H 4.537031 5.057150 4.691908 5.111570 5.433258 44 H 2.668444 1.091920 2.190400 2.714191 4.164481 45 H 3.300417 1.092451 2.172601 2.820698 4.210508 46 H 6.136654 4.195450 2.778058 2.165445 1.092597 47 H 6.769233 4.701075 3.505381 2.169915 1.092201 48 H 5.792184 4.235775 2.808220 2.170131 1.093047 16 17 18 19 20 16 C 0.000000 17 C 2.429510 0.000000 18 C 2.226759 1.375373 0.000000 19 C 7.733971 6.605791 5.692856 0.000000 20 C 3.590334 2.532457 1.463553 4.229352 0.000000 21 C 4.723011 3.010238 2.498919 3.714205 1.404353 22 C 5.977592 4.391452 3.769226 2.450813 2.425962 23 C 6.326346 5.207021 4.269140 1.423719 2.805633 24 C 5.537410 4.951826 3.761013 2.450533 2.426254 25 C 4.153665 3.776115 2.485109 3.715178 1.403709 26 C 3.854671 6.214222 5.755480 10.337245 6.779460 27 C 4.877184 7.235771 6.581601 10.618411 7.421195 28 C 6.129574 8.522921 7.932859 11.965352 8.802446 29 C 6.572651 8.959388 8.561505 12.990077 9.578804 30 C 5.858107 8.163577 7.950929 12.770522 9.098507 31 C 4.512207 6.796795 6.590392 11.510188 7.758850 32 H 7.010800 8.404842 7.622616 9.953473 7.905505 33 H 5.563554 7.327565 7.129334 11.542828 8.115008 34 H 2.481375 4.239223 3.233647 7.154951 3.845914 35 H 2.115180 4.248396 4.326912 9.800153 5.695713 36 H 3.488274 1.080459 2.219162 6.601970 2.938434 37 H 4.833702 2.704876 2.726239 4.579906 2.163742 38 H 6.867241 5.048176 4.643241 2.673870 3.409270 39 H 6.178185 5.896300 4.631346 2.673814 3.409654 40 H 3.771016 4.056274 2.687075 4.590029 2.152392 41 H 4.907518 7.161348 6.326991 9.883798 6.983326 42 H 7.637475 10.026482 9.639827 14.017126 10.652709 43 H 6.498878 8.708134 8.640242 13.646571 9.860118 44 H 3.151100 4.785503 4.737532 9.702527 5.890433 45 H 2.611826 3.908292 3.488809 7.988548 4.389745 46 H 2.768123 4.828894 4.180824 8.531081 5.057864 47 H 2.707271 4.544149 4.404173 9.394905 5.565099 48 H 3.437389 5.731548 5.397459 10.205784 6.504662 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789060 2.428040 1.403280 0.000000 25 C 2.415016 2.789317 2.413185 1.384831 0.000000 26 C 8.075713 9.124591 9.075212 7.946867 6.723666 27 C 8.776520 9.697007 9.451665 8.210091 7.108651 28 C 10.158067 11.082625 10.819210 9.559632 8.479631 29 C 10.894404 11.917229 11.782345 10.580985 9.421806 30 C 10.346845 11.465455 11.491463 10.386151 9.142342 31 C 8.984927 10.123833 10.205513 9.149115 7.875862 32 H 8.867876 9.420442 9.097327 8.158714 7.522524 33 H 9.144945 10.187699 10.322642 9.425476 8.291943 34 H 5.206014 6.092123 5.911114 4.756860 3.562037 35 H 6.809770 8.078564 8.404536 7.536443 6.159241 36 H 2.898448 4.226985 5.275280 5.303240 4.311962 37 H 1.085376 2.131219 3.391027 3.874338 3.404063 38 H 2.146023 1.084665 2.159619 3.410365 3.873966 39 H 3.873867 3.410645 2.158440 1.084817 2.147423 40 H 3.397153 3.873822 3.396819 2.142177 1.084530 41 H 8.358740 9.165836 8.787445 7.491041 6.489435 42 H 11.973769 12.987707 12.827193 11.606927 10.467869 43 H 11.058369 12.228284 12.339651 11.283651 10.008870 44 H 6.885511 8.058875 8.374595 7.582099 6.323399 45 H 5.407675 6.473356 6.695205 5.905943 4.717326 46 H 6.401580 7.383883 7.272676 6.126282 4.905541 47 H 6.740411 7.890537 8.060962 7.113391 5.814907 48 H 7.804957 8.902557 8.907220 7.797823 6.522737 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386527 0.000000 29 C 2.829152 2.432048 1.386579 0.000000 30 C 2.446483 2.789049 2.382173 1.390813 0.000000 31 C 1.395431 2.379646 2.720344 2.394553 1.385336 32 H 5.225758 5.112217 5.724668 6.389234 6.473967 33 H 3.259320 4.019183 4.405723 4.187513 3.447879 34 H 3.190207 3.605021 4.990801 5.875062 5.632283 35 H 2.737295 4.007377 4.959106 5.019852 4.076498 36 H 7.258643 8.306156 9.586527 9.987074 9.142049 37 H 8.387865 9.225794 10.589917 11.211279 10.541238 38 H 10.113438 10.731414 12.117906 12.921212 12.422341 39 H 8.163515 8.243805 9.545133 10.661326 10.607073 40 H 5.880811 6.148505 7.502505 8.498994 8.313940 41 H 2.149385 1.082538 2.147429 3.406412 3.871456 42 H 3.912669 3.407866 2.149001 1.083724 2.163954 43 H 3.413132 3.872426 3.379948 2.164004 1.083938 44 H 2.850173 4.122177 5.084730 5.147412 4.193758 45 H 3.455190 4.438214 5.669597 6.125635 5.456004 46 H 3.359178 3.685257 4.793047 5.524137 5.314343 47 H 4.011338 4.712634 5.640520 5.990896 5.458955 48 H 2.671004 3.154980 3.921190 4.283989 3.938131 31 32 33 34 35 31 C 0.000000 32 H 5.922913 0.000000 33 H 2.907308 4.162405 0.000000 34 H 4.430032 5.258865 5.176354 0.000000 35 H 2.812798 7.058713 4.493576 3.499865 0.000000 36 H 7.778749 9.244049 8.181932 5.279800 5.188529 37 H 9.160975 9.354647 9.266343 5.755566 6.831155 38 H 11.066434 10.266922 11.028487 7.129059 8.952311 39 H 9.442978 8.132689 9.755230 5.014381 8.070556 40 H 7.102980 6.952627 7.702010 2.716815 5.607876 41 H 3.369199 4.919026 4.695047 3.168066 4.492565 42 H 3.388586 7.081275 4.950030 6.928863 6.025416 43 H 2.136645 7.216906 3.773365 6.553386 4.555853 44 H 2.924551 5.169750 2.578530 3.579396 2.485006 45 H 4.140749 4.689548 3.742457 2.447261 3.200626 46 H 4.320259 7.400706 6.338225 2.595321 3.060862 47 H 4.473982 8.579594 6.715773 3.866630 2.512157 48 H 3.146992 7.639844 5.714943 3.689964 2.476131 36 37 38 39 40 36 H 0.000000 37 H 2.232425 0.000000 38 H 4.672755 2.455167 0.000000 39 H 6.326129 4.959123 4.305897 0.000000 40 H 4.797705 4.301079 4.958480 2.472265 0.000000 41 H 8.236962 8.919141 10.223113 7.419874 5.478860 42 H 11.049622 12.293975 13.996267 11.648719 9.526870 43 H 9.632946 11.167763 13.151955 11.558904 9.226561 44 H 5.644701 6.911036 8.881542 8.104698 5.869212 45 H 4.801032 5.593892 7.332203 6.429033 4.335668 46 H 5.853693 6.833209 8.402653 6.360786 4.046901 47 H 5.453138 6.915402 8.808261 7.542186 5.184451 48 H 6.739655 8.084743 9.888514 8.065470 5.693174 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954925 2.522352 0.000000 44 H 4.591530 6.153136 4.658013 0.000000 45 H 4.486349 7.182612 6.125058 1.771603 0.000000 46 H 3.492848 6.486026 6.161888 4.699056 4.368561 47 H 4.859385 6.909200 6.059902 4.819106 4.897591 48 H 3.475848 5.185459 4.664305 4.424715 4.776242 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772243 1.770151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403780 0.0701277 0.0646196 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8802264530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000485 -0.000261 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2765 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3098 1574. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980636 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004997 -0.000024963 0.000015481 2 9 0.000012487 0.000021021 0.000012691 3 9 -0.000003085 0.000000486 -0.000000340 4 8 -0.000065922 -0.000064395 0.000105677 5 7 -0.000128317 0.000161952 0.000049045 6 7 0.000033646 -0.000066858 -0.000121881 7 7 0.000002052 -0.000009000 -0.000008377 8 7 0.000010781 0.000017118 -0.000000108 9 7 -0.010046189 0.006891644 -0.009598667 10 6 0.000002540 -0.000009814 -0.000016922 11 6 -0.000018302 0.000038066 0.000036383 12 6 -0.000005392 -0.000042519 -0.000047894 13 6 0.000026478 -0.000012702 -0.000002195 14 6 -0.000046567 0.000023597 -0.000111260 15 6 -0.000010052 -0.000006573 0.000008495 16 6 0.000013503 0.000010847 0.000013446 17 6 -0.000016210 0.000004364 0.000000303 18 6 0.000025656 -0.000011291 0.000002662 19 6 0.009779882 -0.006704399 0.009335127 20 6 -0.000041602 0.000027835 -0.000037381 21 6 0.000031850 -0.000031985 0.000075533 22 6 -0.000193028 0.000078011 0.000065324 23 6 0.000336282 -0.000229896 0.000323206 24 6 0.000043160 0.000030410 -0.000218887 25 6 0.000074041 -0.000038004 0.000023031 26 6 0.000148692 0.000026999 0.000021939 27 6 -0.000039357 -0.000062013 -0.000023545 28 6 -0.000004174 -0.000002999 -0.000002033 29 6 -0.000004012 -0.000002512 -0.000000747 30 6 -0.000005788 -0.000003421 -0.000000511 31 6 0.000022376 0.000029914 0.000008281 32 1 -0.000000600 0.000001426 0.000000001 33 1 -0.000006416 0.000000408 0.000010098 34 1 0.000003742 0.000006581 -0.000001563 35 1 0.000009031 0.000011851 -0.000008207 36 1 0.000000616 0.000002637 0.000003169 37 1 0.000009808 -0.000004546 0.000007146 38 1 0.000003982 0.000002010 -0.000007769 39 1 -0.000005868 0.000002554 -0.000000245 40 1 0.000007115 -0.000004048 0.000004202 41 1 0.000001098 0.000004043 0.000000075 42 1 -0.000004274 -0.000001626 -0.000000716 43 1 -0.000001283 0.000001713 0.000001587 44 1 -0.000083263 -0.000129452 0.000068028 45 1 0.000139170 0.000067215 0.000013261 46 1 -0.000003706 -0.000002375 0.000003739 47 1 -0.000002666 0.000001946 -0.000001299 48 1 0.000003080 0.000000748 0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.010046189 RMS 0.001804469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015511000 RMS 0.000962929 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 Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317474 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56974 0.00000 0.00000 0.00001 0.00001 2.56975 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66537 0.00000 0.00000 0.00001 0.00001 2.66537 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84150 R7 2.56759 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73329 -0.00000 0.00000 -0.00001 -0.00001 2.73328 R10 2.50702 0.00000 0.00000 0.00000 0.00000 2.50703 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.50099 -0.00000 0.00000 -0.00000 -0.00000 2.50099 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93042 0.00000 0.00000 0.00001 0.00001 2.93043 R19 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95414 0.00000 0.00000 0.00001 0.00001 2.95416 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88786 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83499 -0.00000 0.00000 -0.00000 -0.00000 2.83499 R25 2.06784 0.00000 0.00000 0.00001 0.00001 2.06785 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59910 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63698 -0.00000 0.00000 -0.00001 -0.00001 2.63697 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62025 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62826 -0.00000 0.00000 -0.00000 -0.00000 2.62826 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85525 0.00000 0.00000 0.00000 0.00000 1.85525 A3 1.91521 0.00000 0.00000 0.00001 0.00001 1.91522 A4 2.12335 0.00001 0.00000 0.00003 0.00003 2.12338 A5 2.23947 -0.00002 0.00000 -0.00005 -0.00005 2.23942 A6 1.77547 -0.00000 0.00000 -0.00001 -0.00001 1.77546 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02256 0.00000 0.00000 0.00000 0.00000 2.02256 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13588 -0.00001 0.00000 -0.00002 -0.00002 2.13586 A14 2.21466 0.00001 0.00000 0.00002 0.00002 2.21469 A15 1.96502 0.00001 0.00000 0.00002 0.00002 1.96505 A16 1.87934 -0.00001 0.00000 -0.00004 -0.00004 1.87929 A17 1.88398 0.00001 0.00000 0.00005 0.00005 1.88403 A18 1.93328 0.00000 0.00000 0.00001 0.00001 1.93329 A19 1.90833 -0.00001 0.00000 -0.00002 -0.00002 1.90831 A20 1.89184 -0.00000 0.00000 -0.00001 -0.00001 1.89183 A21 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A22 1.92692 0.00000 0.00000 0.00001 0.00001 1.92694 A23 1.86484 -0.00000 0.00000 -0.00001 -0.00001 1.86484 A24 1.90460 -0.00001 0.00000 -0.00002 -0.00002 1.90458 A25 1.92272 0.00002 0.00000 0.00005 0.00005 1.92277 A26 1.92948 -0.00001 0.00000 -0.00003 -0.00003 1.92945 A27 1.93942 0.00000 0.00000 0.00001 0.00001 1.93943 A28 1.92618 0.00000 0.00000 0.00001 0.00001 1.92620 A29 1.88069 -0.00001 0.00000 -0.00002 -0.00002 1.88067 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90418 0.00000 0.00000 0.00001 0.00001 1.90419 A32 1.88860 -0.00000 0.00000 -0.00000 -0.00000 1.88860 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89363 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88846 A39 1.98744 0.00000 0.00000 0.00002 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031969 0.000006 NO RMS Displacement 0.003175 0.000004 NO Predicted change in Energy=-8.171550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897271 8.113338 6.742076 2 9 0 -1.860921 10.900994 2.953550 3 9 0 2.407471 9.387863 -0.038687 4 8 0 1.165202 8.350801 4.471705 5 7 0 1.093267 11.273572 4.968134 6 7 0 2.344079 11.032798 5.440978 7 7 0 2.318281 12.901630 4.141127 8 7 0 -0.468527 7.311987 6.524833 9 7 0 3.567928 3.992512 12.059506 10 6 0 3.029403 12.040014 4.915739 11 6 0 1.103472 12.379262 4.195242 12 6 0 0.004133 10.349827 5.197305 13 6 0 0.028113 9.146344 4.219665 14 6 0 -1.277097 8.306961 4.408560 15 6 0 -1.281246 7.082182 3.494637 16 6 0 -1.423833 7.885213 5.840773 17 6 0 -2.154389 7.389159 8.104116 18 6 0 -0.859365 7.026327 7.816096 19 6 0 2.823097 4.503243 11.347722 20 6 0 0.082482 6.381734 8.732178 21 6 0 -0.221980 6.219294 10.093576 22 6 0 0.669648 5.604092 10.953829 23 6 0 1.901180 5.135135 10.466976 24 6 0 2.218544 5.294612 9.109108 25 6 0 1.316869 5.910691 8.257738 26 6 0 0.143436 9.637952 2.786268 27 6 0 1.236058 9.275715 1.996567 28 6 0 1.341092 9.755500 0.699944 29 6 0 0.394337 10.597504 0.136664 30 6 0 -0.696546 10.970711 0.914515 31 6 0 -0.799215 10.490170 2.209771 32 1 0 4.086716 12.158121 5.110165 33 1 0 0.210551 12.760866 3.718152 34 1 0 1.002692 7.903000 5.321811 35 1 0 -2.126083 8.947960 4.152163 36 1 0 -2.706888 7.258471 9.023389 37 1 0 -1.163368 6.586854 10.489439 38 1 0 0.424712 5.486067 12.003850 39 1 0 3.168855 4.932546 8.731462 40 1 0 1.560132 6.028360 7.207420 41 1 0 1.998458 8.622640 2.401693 42 1 0 0.511759 10.952315 -0.880577 43 1 0 -1.464599 11.632654 0.531306 44 1 0 -0.929550 10.907835 5.101661 45 1 0 0.083429 9.983857 6.223574 46 1 0 -0.411597 6.453139 3.699049 47 1 0 -2.183698 6.487059 3.650559 48 1 0 -1.248582 7.384129 2.444633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816428 0.000000 3 F 8.703071 5.427911 0.000000 4 O 4.659899 4.238596 4.791906 0.000000 5 N 5.390579 3.595078 5.509200 2.965503 0.000000 6 N 6.139043 4.887402 5.721587 3.085830 1.358707 7 N 7.542855 4.783160 5.461260 4.706264 2.198903 8 N 2.566740 5.251075 7.460591 2.821975 4.533946 9 N 9.330330 12.653772 13.297471 9.074277 10.460657 10 C 7.340283 5.390994 5.653940 4.157247 2.082979 11 C 6.378904 3.537613 5.345562 4.038409 1.349080 12 C 3.975719 2.969284 5.840978 2.422949 1.446388 13 C 3.998441 2.872332 4.883977 1.410455 2.493964 14 C 2.847411 3.030992 5.875576 2.443508 3.838298 15 C 3.771031 3.900272 5.604211 2.923895 5.037584 16 C 1.742242 4.197861 7.176691 2.965505 4.310251 17 C 1.712151 6.240788 9.545189 5.013866 5.955696 18 C 2.547189 6.297659 8.828742 4.127718 5.473824 19 C 8.183359 11.547006 12.396877 8.051828 9.461966 20 C 3.979684 7.589009 9.558790 4.816756 6.254582 21 C 4.687977 8.693929 10.936937 6.170335 7.317497 22 C 6.062845 9.922974 11.754674 7.057473 8.255362 23 C 6.765331 10.190687 11.345086 6.842912 8.280724 24 C 6.302350 9.271701 10.023600 5.652905 7.359476 25 C 4.990778 7.945809 9.061502 4.506794 6.295394 26 C 5.217160 2.375016 3.628880 2.354031 2.887554 27 C 6.399639 3.626103 2.350967 2.643254 3.583577 28 C 7.560938 4.079680 1.348293 4.028684 4.536894 29 C 7.786991 3.621207 2.355141 4.943126 4.928354 30 C 6.853338 2.349105 3.612329 4.794125 4.441507 31 C 5.531090 1.359854 4.068597 3.681329 3.435662 32 H 8.234044 6.450252 6.083163 4.841340 3.124634 33 H 6.356271 2.886994 5.506128 4.574699 2.133936 34 H 4.155852 4.774611 5.736999 0.974482 3.390287 35 H 2.828245 2.306800 6.189496 3.360248 4.054441 36 H 2.443651 7.129276 10.621309 6.074874 6.856188 37 H 4.402193 8.711372 11.464641 6.689310 7.585680 38 H 6.754583 10.791362 12.813198 8.092481 9.134741 39 H 7.132529 9.711091 9.866361 5.817613 7.660243 40 H 4.942885 7.317211 8.031831 3.610241 5.722291 41 H 6.562505 4.515556 2.590041 2.247924 3.799135 42 H 8.819644 4.509188 2.598078 5.986801 5.886321 43 H 7.280920 2.561184 4.511862 5.763085 5.133912 44 H 3.791055 2.341341 6.314206 3.365005 2.059947 45 H 3.557001 3.913400 6.706139 2.627956 2.063799 46 H 4.265542 4.737058 5.525434 2.585422 5.206895 47 H 3.565311 4.480271 6.565366 3.919559 5.948547 48 H 4.660250 3.605869 4.852685 3.296942 5.194235 6 7 8 9 10 6 N 0.000000 7 N 2.276579 0.000000 8 N 4.788520 6.685243 0.000000 9 N 9.740038 11.984771 7.612127 0.000000 10 C 1.326661 1.359448 6.097453 10.774307 0.000000 11 C 2.214482 1.323465 5.794433 11.758306 2.084086 12 C 2.449729 3.603123 3.348762 10.010289 3.476818 13 C 3.227075 4.399229 2.987527 10.027730 4.226770 14 C 4.648547 5.840313 2.474343 10.031237 5.721788 15 C 5.704261 6.873175 3.145697 10.315887 6.721705 16 C 4.925879 6.485110 1.307339 8.873750 6.160305 17 C 6.372175 8.130031 2.311324 7.741268 7.659497 18 C 5.652879 7.623780 1.379027 6.841891 6.976506 19 C 8.817832 11.078030 6.479513 1.149894 9.910393 20 C 6.130188 8.281642 2.457916 5.378459 7.434089 21 C 7.169459 9.302591 3.740413 4.815272 8.441698 22 C 7.916192 10.118546 4.881429 3.495674 9.134991 23 C 7.761394 10.025407 5.088682 2.572895 8.931208 24 C 6.811587 9.086117 4.238942 3.495876 7.983877 25 C 5.935089 8.174506 2.855561 4.816649 7.188208 26 C 3.719665 4.149361 4.445389 11.383808 4.316637 27 C 4.022314 4.349437 5.221784 11.602266 4.402158 28 C 5.011475 4.763904 6.570754 12.930989 5.083535 29 C 5.668044 5.004627 7.235182 13.994705 5.644818 30 C 5.453267 4.819612 6.701785 13.823597 5.570987 31 C 4.540423 4.389085 5.369354 12.582082 4.937873 32 H 2.100613 2.149233 6.799746 10.734973 1.081510 33 H 3.241341 2.154356 6.166756 12.559227 3.146389 34 H 3.407221 5.301990 1.990237 8.201761 4.624644 35 H 5.098033 5.948446 3.324675 10.931802 6.059941 36 H 7.251999 8.996336 3.354982 7.697910 8.522968 37 H 7.586538 9.607255 4.089832 5.619687 8.853384 38 H 8.804629 10.972630 5.843928 3.480461 9.998998 39 H 6.980015 9.235852 4.874577 3.481206 8.068165 40 H 5.364633 7.564310 2.495812 5.631932 6.599283 41 H 3.894299 4.630084 4.980373 10.824725 4.365973 42 H 6.582244 5.681625 8.309817 15.007491 6.412402 43 H 6.242654 5.380640 7.455380 14.717251 6.291680 44 H 3.293539 3.930173 3.894623 10.791692 4.121857 45 H 2.612139 4.224281 2.744868 9.060687 3.823215 46 H 5.621506 7.016459 2.953966 9.580634 6.673378 47 H 6.661089 7.852083 3.447285 10.488773 7.720907 48 H 5.932797 6.785531 4.154723 11.275975 6.788577 11 12 13 14 15 11 C 0.000000 12 C 2.516205 0.000000 13 C 3.407162 1.550718 0.000000 14 C 4.721891 2.537119 1.563272 0.000000 15 C 5.851221 3.902407 2.549677 1.528187 0.000000 16 C 5.412164 2.920181 2.515271 1.500212 2.483856 17 C 7.126997 4.676999 4.789569 3.907575 4.701479 18 C 6.754053 4.318489 4.268068 3.664127 4.342362 19 C 10.777141 8.941852 8.954301 8.912454 9.228624 20 C 7.589239 5.314812 5.292334 4.924290 5.457308 21 C 8.630897 6.409828 6.567572 6.147441 6.738888 22 C 9.579647 7.490159 7.635973 7.344104 7.850495 23 C 9.615007 7.652531 7.656832 7.540977 7.907738 24 C 8.693776 6.764689 6.598521 6.587026 6.853190 25 C 7.641455 5.549365 5.332577 5.223691 5.550651 26 C 3.228260 2.517791 1.519738 2.534025 3.010559 27 C 3.805753 3.593895 2.533383 3.615542 3.659593 28 C 4.376951 4.729371 3.805709 4.765188 4.672644 29 C 4.488830 5.081702 4.348665 5.127317 5.142087 30 C 3.998406 4.383919 3.844147 4.431812 4.703144 31 C 3.336313 3.096841 2.555389 3.135195 3.673911 32 H 3.128216 4.465983 5.131866 6.640345 7.562415 33 H 1.081917 2.836126 3.653706 4.746265 5.875617 34 H 4.616951 2.645672 1.926249 2.488906 3.037874 35 H 4.712294 2.755971 2.164365 1.094257 2.151097 36 H 8.003271 5.616497 5.841238 4.943711 5.712322 37 H 8.849151 6.597704 6.876095 6.320506 7.013309 38 H 10.437971 8.376282 8.610950 8.279012 8.824091 39 H 8.960842 7.200879 6.926519 7.059791 7.200602 40 H 7.043842 5.013658 4.582094 4.590807 4.792570 41 H 4.257937 3.843950 2.731583 3.854404 3.784706 42 H 5.305680 6.128730 5.432119 6.178420 6.110262 43 H 4.536170 5.057111 4.691899 5.111603 5.433392 44 H 2.668309 1.091919 2.190408 2.713987 4.164353 45 H 3.300392 1.092451 2.172589 2.820867 4.210601 46 H 6.136821 4.195447 2.778081 2.165444 1.092597 47 H 6.769064 4.701064 3.505394 2.169915 1.092201 48 H 5.792077 4.235784 2.808218 2.170124 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.429507 0.000000 18 C 2.226704 1.375387 0.000000 19 C 7.733086 6.604911 5.691999 0.000000 20 C 3.590217 2.532382 1.463483 4.228566 0.000000 21 C 4.722930 3.010106 2.498895 3.713517 1.404453 22 C 5.977417 4.391186 3.769085 2.450380 2.425948 23 C 6.326167 5.206858 4.269002 1.423001 2.805565 24 C 5.537160 4.951734 3.760883 2.450130 2.426246 25 C 4.153542 3.776122 2.485093 3.714516 1.403811 26 C 3.854662 6.214224 5.755464 10.336552 6.779418 27 C 4.877133 7.235771 6.581600 10.617875 7.421207 28 C 6.129511 8.522894 7.932845 11.964853 8.802453 29 C 6.572604 8.959340 8.561469 12.989485 9.578770 30 C 5.858094 8.163528 7.950881 12.769802 9.098431 31 C 4.512219 6.796769 6.590350 11.509413 7.758765 32 H 7.011254 8.405839 7.623719 9.954949 7.906929 33 H 5.563157 7.326995 7.129011 11.542273 8.114812 34 H 2.481463 4.239389 3.233770 7.154287 3.845990 35 H 2.115181 4.248364 4.326853 9.799283 5.695596 36 H 3.488278 1.080462 2.219187 6.601102 2.938377 37 H 4.833599 2.704733 2.726228 4.579300 2.163835 38 H 6.867062 5.047915 4.643117 2.673705 3.409279 39 H 6.177953 5.896222 4.631238 2.673698 3.409669 40 H 3.770898 4.056291 2.687078 4.589462 2.152489 41 H 4.907458 7.161372 6.327016 9.883365 6.983385 42 H 7.637420 10.026422 9.639787 14.016566 10.652678 43 H 6.498878 8.708072 8.640181 13.645793 9.860016 44 H 3.150690 4.784982 4.737002 9.701260 5.889860 45 H 2.612026 3.908545 3.488835 7.987478 4.389577 46 H 2.768111 4.828879 4.180804 8.530389 5.057826 47 H 2.707262 4.544097 4.404131 9.394138 5.565026 48 H 3.437377 5.731515 5.397419 10.205051 6.504594 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789331 2.428549 1.403551 0.000000 25 C 2.415283 2.789588 2.413221 1.384702 0.000000 26 C 8.075735 9.124581 9.075147 7.946634 6.723571 27 C 8.776624 9.697122 9.451699 8.209915 7.108599 28 C 10.158163 11.082743 10.819260 9.559471 8.479587 29 C 10.894433 11.917258 11.782334 10.580792 9.421738 30 C 10.346803 11.465379 11.491372 10.385914 9.142241 31 C 8.984874 10.123728 10.205389 9.148855 7.875745 32 H 8.869550 9.422318 9.099139 8.160232 7.523939 33 H 9.144685 10.187502 10.322627 9.425465 8.291965 34 H 5.206191 6.092251 5.911098 4.756638 3.561976 35 H 6.809670 8.078380 8.404364 7.536182 6.159113 36 H 2.898268 4.226650 5.275111 5.303204 4.312002 37 H 1.085366 2.131063 3.391084 3.874601 3.404300 38 H 2.145922 1.084651 2.159883 3.410868 3.874223 39 H 3.874124 3.411147 2.158714 1.084804 2.147332 40 H 3.397392 3.874086 3.396891 2.142034 1.084523 41 H 8.358916 9.166046 8.787545 7.490903 6.489415 42 H 11.973801 12.987748 12.827199 11.606746 10.467808 43 H 11.058280 12.228146 12.339520 11.283395 10.008755 44 H 6.884932 8.058226 8.373990 7.581452 6.322869 45 H 5.407599 6.473122 6.694833 5.905425 4.716978 46 H 6.401610 7.383888 7.272613 6.126056 4.905456 47 H 6.740363 7.890435 8.060860 7.113186 5.814832 48 H 7.804939 8.902502 8.907129 7.797581 6.522634 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386527 0.000000 29 C 2.829151 2.432049 1.386579 0.000000 30 C 2.446482 2.789051 2.382173 1.390813 0.000000 31 C 1.395427 2.379642 2.720338 2.394548 1.385334 32 H 5.225056 5.111654 5.723731 6.387872 6.472482 33 H 3.259679 4.020174 4.406805 4.188194 3.447878 34 H 3.190197 3.605004 4.990784 5.875049 5.632275 35 H 2.737239 4.007245 4.958956 5.019736 4.076453 36 H 7.258647 8.306162 9.586503 9.987023 9.141993 37 H 8.387835 9.225838 10.589941 11.211232 10.541124 38 H 10.113411 10.731516 12.118008 12.921216 12.422234 39 H 8.163292 8.243642 9.544993 10.661157 10.606858 40 H 5.880711 6.148441 7.502453 8.498927 8.313849 41 H 2.149387 1.082537 2.147429 3.406413 3.871457 42 H 3.912668 3.407867 2.149002 1.083724 2.163954 43 H 3.413131 3.872428 3.379948 2.164005 1.083938 44 H 2.850429 4.122533 5.085156 5.147832 4.194095 45 H 3.455188 4.438199 5.669600 6.125660 5.456038 46 H 3.359205 3.685124 4.792925 5.524118 5.314441 47 H 4.011319 4.712433 5.640300 5.990783 5.459001 48 H 2.670982 3.154727 3.920938 4.283887 3.938220 31 32 33 34 35 31 C 0.000000 32 H 5.921712 0.000000 33 H 2.907043 4.162410 0.000000 34 H 4.430024 5.259473 5.176685 0.000000 35 H 2.812806 7.058455 4.492936 3.499893 0.000000 36 H 7.778720 9.245159 8.181279 5.279970 5.188501 37 H 9.160862 9.356228 9.265873 5.755731 6.831011 38 H 11.066302 10.268860 11.028207 7.129185 8.952109 39 H 9.442734 8.134200 9.755380 5.014138 8.070310 40 H 7.102870 6.953854 7.702142 2.716714 5.607748 41 H 3.369195 4.918970 4.696231 3.168047 4.492418 42 H 3.388582 7.079780 4.950747 6.928850 6.025291 43 H 2.136644 7.215204 3.772927 6.553379 4.555848 44 H 2.924800 5.169741 2.578304 3.579254 2.484823 45 H 4.140777 4.689714 3.742336 2.447078 3.200902 46 H 4.320395 7.400871 6.338363 2.595316 3.060867 47 H 4.474099 8.579598 6.715478 3.866659 2.512163 48 H 3.147155 7.639468 5.714912 3.689934 2.476133 36 37 38 39 40 36 H 0.000000 37 H 2.232225 0.000000 38 H 4.672418 2.455030 0.000000 39 H 6.326097 4.959372 4.306417 0.000000 40 H 4.797747 4.301281 4.958730 2.472145 0.000000 41 H 8.236996 8.919261 10.223316 7.419744 5.478817 42 H 11.049558 12.293925 13.996283 11.648566 9.526811 43 H 9.632872 11.167598 13.151779 11.558672 9.226462 44 H 5.644178 6.910406 8.880868 8.104102 5.868732 45 H 4.801309 5.593902 7.331997 6.428460 4.335269 46 H 5.853676 6.833187 8.402640 6.360584 4.046828 47 H 5.453082 6.915295 8.808136 7.542010 5.184393 48 H 6.739620 8.084665 9.888437 8.065248 5.693077 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954926 2.522353 0.000000 44 H 4.591860 6.153578 4.658302 0.000000 45 H 4.486315 7.182642 6.125099 1.771596 0.000000 46 H 3.492596 6.485996 6.162043 4.698926 4.368552 47 H 4.859095 6.909067 6.060032 4.818905 4.897742 48 H 3.475489 5.185343 4.664488 4.424713 4.776321 46 47 48 46 H 0.000000 47 H 1.773089 0.000000 48 H 1.772243 1.770151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405453 0.0701741 0.0646717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7665358156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000626 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3014 2455. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28906098 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005912 0.000007156 -0.000062003 2 9 0.000011717 0.000023171 0.000011240 3 9 -0.000000421 -0.000000206 -0.000002562 4 8 -0.000058555 -0.000058117 0.000095197 5 7 -0.000127692 0.000163598 0.000047287 6 7 0.000031417 -0.000065864 -0.000122886 7 7 0.000006153 -0.000007309 -0.000008415 8 7 -0.000000953 0.000023714 0.000024057 9 7 0.030533191 -0.020935320 0.029154715 10 6 0.000003267 -0.000007527 -0.000018407 11 6 -0.000018922 0.000035448 0.000039239 12 6 -0.000008527 -0.000045915 -0.000047268 13 6 0.000016732 -0.000019797 -0.000002626 14 6 -0.000044890 0.000018390 -0.000107684 15 6 -0.000007718 0.000002550 0.000004478 16 6 -0.000054850 0.000045879 -0.000010469 17 6 0.000051320 -0.000024740 0.000001017 18 6 -0.000075871 0.000025259 -0.000009547 19 6 -0.029697745 0.020367725 -0.028365469 20 6 0.000133392 -0.000082755 0.000115474 21 6 -0.000087599 0.000097400 -0.000228487 22 6 0.000598586 -0.000235662 -0.000198473 23 6 -0.001011138 0.000698770 -0.000985082 24 6 -0.000123103 -0.000091787 0.000661296 25 6 -0.000219750 0.000116672 -0.000071287 26 6 0.000153707 0.000029048 0.000026199 27 6 -0.000040806 -0.000061271 -0.000025591 28 6 -0.000007156 -0.000002107 -0.000000920 29 6 -0.000002649 -0.000003052 -0.000001719 30 6 -0.000007012 -0.000002973 -0.000000232 31 6 0.000023269 0.000029475 0.000008124 32 1 -0.000000311 0.000001678 -0.000000114 33 1 -0.000006220 0.000000231 0.000009989 34 1 -0.000008584 -0.000001521 0.000012822 35 1 0.000009141 0.000012149 -0.000010821 36 1 0.000007541 -0.000000246 -0.000000722 37 1 -0.000018553 0.000015120 -0.000017532 38 1 0.000001803 -0.000004790 0.000023899 39 1 0.000023688 -0.000009040 -0.000005481 40 1 -0.000017921 0.000011589 -0.000015047 41 1 0.000001052 0.000003774 0.000001268 42 1 -0.000004193 -0.000001609 -0.000000953 43 1 -0.000001370 0.000001931 0.000001295 44 1 -0.000083687 -0.000130721 0.000068930 45 1 0.000138885 0.000064911 0.000012102 46 1 -0.000003044 -0.000003079 0.000003893 47 1 -0.000003555 0.000002358 0.000000197 48 1 0.000003845 -0.000002588 -0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.030533191 RMS 0.005480866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121614 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315092 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56975 0.00000 0.00000 0.00000 0.00000 2.56975 R4 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66537 -0.00000 0.00000 -0.00000 -0.00000 2.66537 R6 1.84150 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73328 0.00000 0.00000 0.00000 0.00000 2.73328 R10 2.50703 0.00000 0.00000 0.00000 0.00000 2.50703 R11 2.56899 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50099 0.00000 0.00000 0.00000 0.00000 2.50099 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93043 0.00000 0.00000 0.00000 0.00000 2.93043 R19 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95416 -0.00001 0.00000 -0.00001 -0.00001 2.95415 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88785 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83499 0.00000 0.00000 0.00000 0.00000 2.83499 R25 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59910 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05104 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63697 0.00000 0.00000 0.00000 0.00000 2.63698 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R48 2.62826 0.00000 0.00000 0.00000 0.00000 2.62826 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85525 -0.00001 0.00000 -0.00002 -0.00002 1.85523 A3 1.91522 -0.00000 0.00000 -0.00000 -0.00000 1.91522 A4 2.12338 0.00001 0.00000 0.00001 0.00001 2.12340 A5 2.23942 -0.00002 0.00000 -0.00002 -0.00002 2.23940 A6 1.77546 0.00000 0.00000 0.00000 0.00000 1.77546 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02256 0.00000 0.00000 0.00000 0.00000 2.02257 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13586 -0.00001 0.00000 -0.00001 -0.00001 2.13585 A14 2.21469 0.00001 0.00000 0.00001 0.00001 2.21469 A15 1.96505 0.00001 0.00000 0.00001 0.00001 1.96506 A16 1.87929 -0.00002 0.00000 -0.00002 -0.00002 1.87928 A17 1.88403 0.00002 0.00000 0.00002 0.00002 1.88405 A18 1.93329 0.00000 0.00000 0.00000 0.00000 1.93329 A19 1.90831 -0.00001 0.00000 -0.00001 -0.00001 1.90830 A20 1.89183 -0.00000 0.00000 -0.00000 -0.00000 1.89183 A21 1.91510 0.00000 0.00000 0.00000 0.00000 1.91511 A22 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A23 1.86484 -0.00000 0.00000 -0.00000 -0.00000 1.86483 A24 1.90458 -0.00001 0.00000 -0.00001 -0.00001 1.90457 A25 1.92277 0.00001 0.00000 0.00002 0.00002 1.92279 A26 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A27 1.93943 0.00001 0.00000 0.00001 0.00001 1.93943 A28 1.92620 -0.00002 0.00000 -0.00002 -0.00002 1.92618 A29 1.88067 -0.00000 0.00000 -0.00000 -0.00000 1.88067 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90418 A32 1.88860 0.00001 0.00000 0.00001 0.00001 1.88861 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89363 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88846 -0.00000 0.00000 -0.00000 -0.00000 1.88846 A39 1.98746 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.14098 0.00002 0.00000 0.00003 0.00003 2.14100 A41 2.15474 -0.00001 0.00000 -0.00001 -0.00001 2.15473 A42 1.93214 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10147 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08859 0.00001 0.00000 0.00001 0.00001 2.08860 A47 2.20318 0.00003 0.00000 0.00004 0.00004 2.20322 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07078 -0.00012 0.00000 -0.00013 -0.00013 2.07065 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09716 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09760 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10006 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11073 -0.00002 0.00000 -0.00002 -0.00002 2.11071 A64 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09173 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A71 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A79 2.11989 -0.00000 0.00000 -0.00000 -0.00000 2.11989 A80 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A81 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 A83 2.15083 0.00000 0.00000 0.00000 0.00000 2.15083 A84 3.14147 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D2 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D4 -3.12110 0.00000 0.00000 0.00000 0.00000 -3.12110 D5 1.24327 -0.00001 0.00000 -0.00001 -0.00001 1.24326 D6 -0.85661 0.00000 0.00000 0.00000 0.00000 -0.85661 D7 -2.95559 0.00001 0.00000 0.00001 0.00001 -2.95558 D8 0.00897 0.00001 0.00000 0.00001 0.00001 0.00898 D9 3.05001 -0.00004 0.00000 -0.00004 -0.00004 3.04997 D10 -0.01100 -0.00001 0.00000 -0.00001 -0.00001 -0.01100 D11 -3.13498 -0.00001 0.00000 -0.00001 -0.00001 -3.13499 D12 -3.04348 0.00004 0.00000 0.00004 0.00004 -3.04344 D13 0.11572 0.00003 0.00000 0.00003 0.00003 0.11576 D14 -1.39947 0.00010 0.00000 0.00010 0.00010 -1.39937 D15 2.74761 0.00010 0.00000 0.00011 0.00011 2.74772 D16 0.70855 0.00010 0.00000 0.00011 0.00011 0.70866 D17 1.62141 0.00005 0.00000 0.00005 0.00005 1.62146 D18 -0.51469 0.00005 0.00000 0.00006 0.00006 -0.51464 D19 -2.55376 0.00006 0.00000 0.00006 0.00006 -2.55370 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D21 3.12748 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D22 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D25 3.13053 0.00001 0.00000 0.00001 0.00001 3.13053 D26 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D27 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D28 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D29 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D30 1.15860 0.00015 0.00000 0.00016 0.00016 1.15876 D31 -3.01117 0.00014 0.00000 0.00015 0.00015 -3.01102 D32 -0.88985 0.00014 0.00000 0.00015 0.00015 -0.88970 D33 -3.01920 0.00014 0.00000 0.00015 0.00015 -3.01905 D34 -0.90578 0.00013 0.00000 0.00014 0.00014 -0.90565 D35 1.21554 0.00013 0.00000 0.00014 0.00014 1.21568 D36 -0.93545 0.00013 0.00000 0.00014 0.00014 -0.93531 D37 1.17797 0.00012 0.00000 0.00013 0.00013 1.17809 D38 -2.98390 0.00012 0.00000 0.00013 0.00013 -2.98377 D39 -1.00509 0.00001 0.00000 0.00001 0.00001 -1.00508 D40 1.13411 0.00001 0.00000 0.00001 0.00001 1.13412 D41 -3.09032 0.00001 0.00000 0.00001 0.00001 -3.09031 D42 -3.11128 0.00001 0.00000 0.00001 0.00001 -3.11126 D43 -0.97208 0.00002 0.00000 0.00002 0.00002 -0.97206 D44 1.08668 0.00001 0.00000 0.00002 0.00002 1.08669 D45 1.05464 0.00000 0.00000 0.00000 0.00000 1.05465 D46 -3.08934 0.00001 0.00000 0.00001 0.00001 -3.08933 D47 -1.03059 0.00000 0.00000 0.00000 0.00000 -1.03058 D48 0.00173 0.00006 0.00000 0.00006 0.00006 0.00179 D49 -3.10827 0.00005 0.00000 0.00005 0.00005 -3.10822 D50 2.08110 0.00007 0.00000 0.00008 0.00008 2.08117 D51 -1.02890 0.00006 0.00000 0.00007 0.00007 -1.02884 D52 -2.09563 0.00007 0.00000 0.00007 0.00007 -2.09556 D53 1.07755 0.00006 0.00000 0.00006 0.00006 1.07761 D54 1.01975 -0.00000 0.00000 -0.00000 -0.00000 1.01975 D55 3.11612 -0.00000 0.00000 -0.00000 -0.00000 3.11612 D56 -1.07323 -0.00000 0.00000 -0.00000 -0.00000 -1.07324 D57 -1.12105 0.00001 0.00000 0.00001 0.00001 -1.12104 D58 0.97531 0.00001 0.00000 0.00001 0.00001 0.97532 D59 3.06915 0.00001 0.00000 0.00001 0.00001 3.06916 D60 3.09089 0.00000 0.00000 0.00000 0.00000 3.09089 D61 -1.09593 -0.00000 0.00000 -0.00000 -0.00000 -1.09593 D62 0.99790 0.00000 0.00000 0.00000 0.00000 0.99790 D63 2.27423 0.00001 0.00000 0.00001 0.00001 2.27424 D64 -0.87179 0.00001 0.00000 0.00001 0.00001 -0.87178 D65 -1.86040 0.00002 0.00000 0.00002 0.00002 -1.86039 D66 1.27677 0.00001 0.00000 0.00001 0.00001 1.27678 D67 0.22036 0.00002 0.00000 0.00002 0.00002 0.22038 D68 -2.92566 0.00002 0.00000 0.00002 0.00002 -2.92564 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D71 3.11570 0.00000 0.00000 0.00000 0.00000 3.11570 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01720 D73 3.00836 -0.00000 0.00000 -0.00000 -0.00000 3.00836 D74 -0.13394 -0.00000 0.00000 -0.00000 -0.00000 -0.13394 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99852 -0.00000 0.00000 -0.00000 -0.00000 2.99851 D77 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D82 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D95 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11771 -0.00001 0.00000 -0.00002 -0.00002 -3.11773 D102 0.02154 -0.00001 0.00000 -0.00001 -0.00001 0.02153 D103 -0.00604 -0.00001 0.00000 -0.00001 -0.00001 -0.00605 D104 3.13321 -0.00000 0.00000 -0.00000 -0.00000 3.13321 D105 0.00195 0.00003 0.00000 0.00003 0.00003 0.00198 D106 3.11747 0.00001 0.00000 0.00001 0.00001 3.11749 D107 -3.10914 0.00002 0.00000 0.00002 0.00002 -3.10912 D108 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D109 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D110 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D111 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D112 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D113 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D114 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D115 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D116 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D117 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D118 3.13324 -0.00001 0.00000 -0.00001 -0.00001 3.13323 D119 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 3.11394 -0.00001 0.00000 -0.00001 -0.00001 3.11393 D122 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D123 -0.02229 -0.00001 0.00000 -0.00001 -0.00001 -0.02230 D124 -3.13816 0.00000 0.00000 0.00000 0.00000 -3.13816 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031476 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.100804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897830 8.113857 6.741436 2 9 0 -1.860795 10.901566 2.953015 3 9 0 2.407603 9.387735 -0.038863 4 8 0 1.164839 8.350949 4.471447 5 7 0 1.092986 11.273842 4.967786 6 7 0 2.343836 11.033038 5.440512 7 7 0 2.317936 12.901946 4.140770 8 7 0 -0.469138 7.312335 6.524422 9 7 0 3.584549 3.980443 12.076162 10 6 0 3.029118 12.040286 4.915275 11 6 0 1.103130 12.379574 4.194953 12 6 0 0.003869 10.350073 5.196946 13 6 0 0.027852 9.146601 4.219292 14 6 0 -1.277450 8.307341 4.408051 15 6 0 -1.281622 7.082555 3.494138 16 6 0 -1.424357 7.885630 5.840259 17 6 0 -2.155075 7.389619 8.103561 18 6 0 -0.860063 7.026694 7.815670 19 6 0 2.822617 4.502992 11.348008 20 6 0 0.081733 6.382013 8.731855 21 6 0 -0.222713 6.219564 10.093152 22 6 0 0.668996 5.604228 10.953446 23 6 0 1.900305 5.135267 10.466789 24 6 0 2.217645 5.294718 9.109193 25 6 0 1.316049 5.910897 8.257603 26 6 0 0.143371 9.638197 2.785906 27 6 0 1.236004 9.275788 1.996297 28 6 0 1.341218 9.755543 0.699677 29 6 0 0.394638 10.597686 0.136310 30 6 0 -0.696250 10.971070 0.914069 31 6 0 -0.799100 10.490557 2.209321 32 1 0 4.086448 12.158383 5.109623 33 1 0 0.210167 12.761195 3.717955 34 1 0 1.002183 7.903163 5.321542 35 1 0 -2.126351 8.948417 4.151559 36 1 0 -2.707654 7.258976 9.022789 37 1 0 -1.164095 6.587169 10.489013 38 1 0 0.424023 5.486200 12.003472 39 1 0 3.167973 4.932578 8.731623 40 1 0 1.559426 6.028527 7.207301 41 1 0 1.998270 8.622600 2.401492 42 1 0 0.512199 10.952468 -0.880926 43 1 0 -1.464167 11.633131 0.530792 44 1 0 -0.929816 10.908080 5.101309 45 1 0 0.083157 9.984080 6.223207 46 1 0 -0.412053 6.453432 3.698644 47 1 0 -2.184148 6.487521 3.649975 48 1 0 -1.248822 7.384485 2.444131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816523 0.000000 3 F 8.703036 5.427912 0.000000 4 O 4.659865 4.238602 4.791898 0.000000 5 N 5.390542 3.594818 5.509279 2.965606 0.000000 6 N 6.139144 4.887111 5.721419 3.085891 1.358706 7 N 7.542776 4.782685 5.461414 4.706438 2.198905 8 N 2.566725 5.251118 7.460538 2.821933 4.533970 9 N 9.357652 12.680123 13.319078 9.098791 10.484777 10 C 7.340329 5.390584 5.653829 4.157370 2.082979 11 C 6.378761 3.537198 5.345834 4.038573 1.349080 12 C 3.975672 2.969233 5.841038 2.422952 1.446388 13 C 3.998423 2.872342 4.883978 1.410455 2.493974 14 C 2.847412 3.031077 5.875534 2.443501 3.838280 15 C 3.771029 3.900397 5.604135 2.923889 5.037587 16 C 1.742220 4.197919 7.176650 2.965485 4.310244 17 C 1.712189 6.240873 9.545133 5.013804 5.955683 18 C 2.547233 6.297739 8.828694 4.127676 5.473857 19 C 8.184275 11.547814 12.397330 8.052458 9.462730 20 C 3.979805 7.589122 9.558740 4.816731 6.254664 21 C 4.688134 8.694022 10.936800 6.170224 7.317524 22 C 6.063127 9.923131 11.754511 7.057382 8.255447 23 C 6.765527 10.190824 11.345023 6.842926 8.280875 24 C 6.302531 9.271944 10.023762 5.653108 7.359757 25 C 4.990849 7.945928 9.061525 4.506850 6.295540 26 C 5.217158 2.375017 3.628883 2.354030 2.887509 27 C 6.399610 3.626103 2.350968 2.643248 3.583632 28 C 7.560920 4.079680 1.348295 4.028678 4.536916 29 C 7.787005 3.621208 2.355141 4.943122 4.928290 30 C 6.853381 2.349105 3.612330 4.794124 4.441358 31 C 5.531133 1.359855 4.068598 3.681330 3.435499 32 H 8.234145 6.449825 6.082920 4.841448 3.124635 33 H 6.356007 2.886562 5.506599 4.574868 2.133932 34 H 4.155790 4.774619 5.736994 0.974490 3.390408 35 H 2.828274 2.306907 6.189457 3.360242 4.054375 36 H 2.443677 7.129361 10.621252 6.074810 6.856169 37 H 4.402380 8.711526 11.464570 6.689241 7.585727 38 H 6.754873 10.791541 12.813056 8.092403 9.134833 39 H 7.132696 9.711315 9.866510 5.817809 7.660526 40 H 4.942951 7.317334 8.031847 3.610296 5.722440 41 H 6.562449 4.515556 2.590042 2.247914 3.799275 42 H 8.819660 4.509190 2.598078 5.986797 5.886257 43 H 7.280988 2.561184 4.511863 5.763086 5.133716 44 H 3.790881 2.341353 6.314362 3.364999 2.059936 45 H 3.557046 3.913424 6.706131 2.627892 2.063812 46 H 4.265522 4.737163 5.525356 2.585418 5.206939 47 H 3.565311 4.480413 6.565283 3.919552 5.948537 48 H 4.660262 3.606013 4.852598 3.296941 5.194227 6 7 8 9 10 6 N 0.000000 7 N 2.276581 0.000000 8 N 4.788666 6.685307 0.000000 9 N 9.762700 12.006997 7.639090 0.000000 10 C 1.326663 1.359447 6.097596 10.795734 0.000000 11 C 2.214481 1.323466 5.794425 11.782032 2.084085 12 C 2.449738 3.603120 3.348698 10.035789 3.476822 13 C 3.227043 4.399235 2.987500 10.053342 4.226748 14 C 4.648561 5.840260 2.474355 10.057883 5.721773 15 C 5.704265 6.873155 3.145720 10.341850 6.721697 16 C 4.925978 6.485095 1.307360 8.900905 6.160374 17 C 6.372325 8.130024 2.311284 7.768354 7.659617 18 C 5.653065 7.623855 1.379034 6.869207 6.976685 19 C 8.818687 11.078873 6.480358 1.176353 9.911282 20 C 6.130423 8.281799 2.457990 5.405705 7.434340 21 C 7.169642 9.302687 3.740415 4.841614 8.441897 22 C 7.916407 10.118708 4.881519 3.521025 9.135235 23 C 7.761693 10.025679 5.088825 2.600072 8.931563 24 C 6.812008 9.086540 4.239177 3.521172 7.984367 25 C 5.935375 8.174770 2.855667 4.842947 7.188545 26 C 3.719485 4.149271 4.445369 11.408801 4.316455 27 C 4.022168 4.349524 5.221740 11.625834 4.402060 28 C 5.011263 4.763922 6.570716 12.954101 5.083338 29 C 5.667757 5.004437 7.235165 14.018684 5.644474 30 C 5.452949 4.819253 6.701790 13.848698 5.570569 31 C 4.540146 4.388759 5.369363 12.607636 4.937519 32 H 2.100615 2.149232 6.799941 10.754686 1.081510 33 H 3.241338 2.154361 6.166667 12.583627 3.146390 34 H 3.407391 5.302195 1.990171 8.226861 4.624858 35 H 5.098002 5.948293 3.324695 10.958762 6.059850 36 H 7.252159 8.996321 3.354942 7.724227 8.523096 37 H 7.586744 9.607348 4.089842 5.644792 8.853591 38 H 8.804859 10.972798 5.844014 3.501643 9.999255 39 H 6.980418 9.236305 4.874788 3.502290 8.068662 40 H 5.364884 7.564578 2.495908 5.656994 6.599593 41 H 3.894262 4.630343 4.980307 10.847357 4.366043 42 H 6.581942 5.681424 8.309799 15.031121 6.412033 43 H 6.242303 5.380161 7.455399 14.742752 6.291190 44 H 3.293550 3.930144 3.894465 10.817588 4.121851 45 H 2.612201 4.224302 2.744810 9.086280 3.823265 46 H 5.621550 7.016528 2.953979 9.605795 6.673439 47 H 6.661110 7.852037 3.447321 10.514938 7.720902 48 H 5.932743 6.785479 4.154743 11.301549 6.788505 11 12 13 14 15 11 C 0.000000 12 C 2.516195 0.000000 13 C 3.407187 1.550718 0.000000 14 C 4.721827 2.537102 1.563267 0.000000 15 C 5.851204 3.902399 2.549678 1.528187 0.000000 16 C 5.412093 2.920130 2.515253 1.500214 2.483865 17 C 7.126904 4.676936 4.789541 3.907587 4.701488 18 C 6.754039 4.318442 4.268061 3.664170 4.342405 19 C 10.777911 8.942553 8.955022 8.913284 9.229421 20 C 7.589299 5.314804 5.292360 4.924383 5.457397 21 C 8.630894 6.409780 6.567539 6.147492 6.738919 22 C 9.579718 7.490175 7.635987 7.344226 7.850582 23 C 9.615165 7.652576 7.656899 7.541120 7.907873 24 C 8.694082 6.764842 6.598737 6.587285 6.853472 25 C 7.641612 5.549389 5.332653 5.223814 5.550791 26 C 3.228266 2.517805 1.519739 2.534022 3.010565 27 C 3.805946 3.593939 2.533382 3.615508 3.659541 28 C 4.377120 4.729419 3.805710 4.765160 4.672597 29 C 4.488839 5.081737 4.348669 5.127312 5.142081 30 C 3.998231 4.383930 3.844153 4.431834 4.703186 31 C 3.336105 3.096836 2.555396 3.135229 3.673970 32 H 3.128215 4.465989 5.131833 6.640341 7.562407 33 H 1.081917 2.836103 3.653746 4.746162 5.875583 34 H 4.617104 2.645661 1.926244 2.488885 3.037856 35 H 4.712140 2.755959 2.164361 1.094258 2.151095 36 H 8.003162 5.616432 5.841208 4.943719 5.712326 37 H 8.849149 6.597693 6.876106 6.320597 7.013380 38 H 10.438044 8.376311 8.610979 8.279147 8.824191 39 H 8.961177 7.201024 6.926723 7.060035 7.200872 40 H 7.044022 5.013686 4.582172 4.590932 4.792714 41 H 4.258243 3.844004 2.731578 3.854349 3.784615 42 H 5.305693 6.128769 5.432123 6.178415 6.110253 43 H 4.535887 5.057110 4.691906 5.111642 5.433460 44 H 2.668266 1.091918 2.190408 2.713908 4.164301 45 H 3.300386 1.092451 2.172581 2.820904 4.210616 46 H 6.136877 4.195439 2.778084 2.165444 1.092598 47 H 6.769009 4.701047 3.505392 2.169913 1.092201 48 H 5.792061 4.235792 2.808228 2.170130 1.093047 16 17 18 19 20 16 C 0.000000 17 C 2.429509 0.000000 18 C 2.226758 1.375373 0.000000 19 C 7.733973 6.605790 5.692856 0.000000 20 C 3.590334 2.532456 1.463553 4.229352 0.000000 21 C 4.723010 3.010237 2.498919 3.714204 1.404353 22 C 5.977591 4.391450 3.769226 2.450813 2.425962 23 C 6.326347 5.207020 4.269140 1.423719 2.805633 24 C 5.537412 4.951826 3.761014 2.450533 2.426255 25 C 4.153667 3.776115 2.485109 3.715178 1.403709 26 C 3.854651 6.214211 5.755464 10.337228 6.779443 27 C 4.877100 7.235725 6.581567 10.618447 7.421186 28 C 6.129483 8.522861 7.932819 11.965400 8.802436 29 C 6.572596 8.959342 8.561474 12.990094 9.578789 30 C 5.858108 8.163563 7.950915 12.770495 9.098488 31 C 4.512238 6.796804 6.590388 11.510141 7.758830 32 H 7.011364 8.406032 7.623969 9.955889 7.907259 33 H 5.563000 7.326781 7.128896 11.542985 8.114779 34 H 2.481425 4.239296 3.233703 7.154959 3.845953 35 H 2.115187 4.248411 4.326918 9.800151 5.695715 36 H 3.488272 1.080459 2.219163 6.601969 2.938433 37 H 4.833700 2.704875 2.726239 4.579906 2.163743 38 H 6.867239 5.048174 4.643241 2.673870 3.409270 39 H 6.178188 5.896300 4.631346 2.673814 3.409654 40 H 3.771021 4.056276 2.687076 4.590029 2.152392 41 H 4.907405 7.161292 6.326951 9.883869 6.983326 42 H 7.637412 10.026427 9.639792 14.017153 10.652695 43 H 6.498907 8.708133 8.640235 13.646522 9.860095 44 H 3.150527 4.784803 4.736854 9.701915 5.889769 45 H 2.612038 3.908534 3.488802 7.988151 4.389556 46 H 2.768115 4.828857 4.180819 8.531124 5.057878 47 H 2.707274 4.544123 4.404194 9.394986 5.565146 48 H 3.437389 5.731533 5.397461 10.205814 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789060 2.428040 1.403280 0.000000 25 C 2.415016 2.789317 2.413185 1.384831 0.000000 26 C 8.075699 9.124576 9.075195 7.946847 6.723646 27 C 8.776526 9.697028 9.451690 8.210105 7.108646 28 C 10.158071 11.082647 10.819242 9.559657 8.479633 29 C 10.894392 11.917228 11.782353 10.580995 9.421804 30 C 10.346817 11.465425 11.491439 10.386136 9.142330 31 C 8.984897 10.123794 10.205473 9.149082 7.875839 32 H 8.869836 9.422642 9.099594 8.160814 7.524359 33 H 9.144586 10.187493 10.322698 9.425692 8.292041 34 H 5.206067 6.092163 5.911128 4.756851 3.562034 35 H 6.809772 8.078565 8.404535 7.536441 6.159240 36 H 2.898446 4.226983 5.275279 5.303239 4.311961 37 H 1.085376 2.131218 3.391027 3.874338 3.404063 38 H 2.146023 1.084665 2.159620 3.410365 3.873966 39 H 3.873866 3.410644 2.158440 1.084817 2.147423 40 H 3.397153 3.873822 3.396819 2.142177 1.084530 41 H 8.358767 9.165885 8.787497 7.491073 6.489438 42 H 11.973757 12.987709 12.827209 11.606944 10.467871 43 H 11.058329 12.228236 12.339609 11.283624 10.008855 44 H 6.884815 8.058197 8.373967 7.581522 6.322811 45 H 5.407551 6.473134 6.694849 5.905511 4.716949 46 H 6.401583 7.383898 7.272712 6.126334 4.905587 47 H 6.740442 7.890584 8.061036 7.113481 5.814990 48 H 7.804964 8.902571 8.907246 7.797857 6.522766 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386528 0.000000 29 C 2.829154 2.432049 1.386579 0.000000 30 C 2.446485 2.789051 2.382173 1.390813 0.000000 31 C 1.395427 2.379640 2.720337 2.394549 1.385334 32 H 5.224831 5.111475 5.723421 6.387416 6.471984 33 H 3.259799 4.020510 4.407179 4.188435 3.447886 34 H 3.190196 3.605000 4.990781 5.875049 5.632277 35 H 2.737233 4.007213 4.958929 5.019731 4.076476 36 H 7.258633 8.306115 9.586470 9.987027 9.142031 37 H 8.387854 9.225799 10.589914 11.211260 10.541206 38 H 10.113426 10.731442 12.117934 12.921211 12.422306 39 H 8.163494 8.243822 9.545166 10.661344 10.607062 40 H 5.880788 6.148485 7.502495 8.498991 8.313938 41 H 2.149386 1.082537 2.147429 3.406413 3.871457 42 H 3.912671 3.407867 2.149001 1.083724 2.163955 43 H 3.413133 3.872427 3.379948 2.164006 1.083939 44 H 2.850513 4.122650 5.085302 5.147984 4.194222 45 H 3.455185 4.438187 5.669597 6.125672 5.456059 46 H 3.359214 3.685075 4.792881 5.524113 5.314479 47 H 4.011324 4.712379 5.640251 5.990779 5.459051 48 H 2.670998 3.154670 3.920885 4.283883 3.938276 31 32 33 34 35 31 C 0.000000 32 H 5.921315 0.000000 33 H 2.906956 4.162412 0.000000 34 H 4.430027 5.259705 5.176799 0.000000 35 H 2.812842 7.058373 4.492727 3.499877 0.000000 36 H 7.778755 9.245371 8.181036 5.279876 5.188545 37 H 9.160947 9.356519 9.265765 5.755637 6.831160 38 H 11.066391 10.269203 11.028194 7.129107 8.952312 39 H 9.442945 8.134786 9.755651 5.014347 8.070553 40 H 7.102968 6.954224 7.702262 2.716775 5.607876 41 H 3.369194 4.918965 4.696632 3.168039 4.492371 42 H 3.388583 7.079276 4.951002 6.928849 6.025286 43 H 2.136645 7.214631 3.772788 6.553383 4.555890 44 H 2.924893 5.169741 2.578228 3.579196 2.484753 45 H 4.140794 4.689776 3.742296 2.447003 3.200976 46 H 4.320447 7.400935 6.338407 2.595300 3.060866 47 H 4.474163 8.579605 6.715381 3.866637 2.512158 48 H 3.147231 7.639375 5.714918 3.689924 2.476137 36 37 38 39 40 36 H 0.000000 37 H 2.232423 0.000000 38 H 4.672752 2.455166 0.000000 39 H 6.326128 4.959123 4.305897 0.000000 40 H 4.797705 4.301079 4.958479 2.472264 0.000000 41 H 8.236915 8.919167 10.223174 7.419908 5.478832 42 H 11.049566 12.293954 13.996270 11.648747 9.526872 43 H 9.632939 11.167719 13.151898 11.558883 9.226563 44 H 5.643995 6.910319 8.880851 8.104177 5.868693 45 H 4.801300 5.593902 7.332024 6.428524 4.335229 46 H 5.853648 6.833195 8.402662 6.360854 4.046967 47 H 5.453103 6.915409 8.808298 7.542294 5.184553 48 H 6.739635 8.084740 9.888524 8.065512 5.693212 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954925 2.522354 0.000000 44 H 4.591962 6.153739 4.658417 0.000000 45 H 4.486290 7.182657 6.125126 1.771594 0.000000 46 H 3.492500 6.485987 6.162104 4.698876 4.368539 47 H 4.859001 6.909059 6.060114 4.818823 4.897767 48 H 3.475393 5.185335 4.664572 4.424712 4.776346 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772243 1.770152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403918 0.0701229 0.0646194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8877471954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000484 -0.000261 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1681. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3119 1559. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1681. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2399 619. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980736 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004885 -0.000024695 0.000015577 2 9 0.000012355 0.000020847 0.000012657 3 9 -0.000003065 0.000000531 -0.000000325 4 8 -0.000066188 -0.000064490 0.000106623 5 7 -0.000128383 0.000161493 0.000047244 6 7 0.000033641 -0.000066966 -0.000122115 7 7 0.000001993 -0.000008905 -0.000008291 8 7 0.000010719 0.000016871 -0.000000202 9 7 -0.010045533 0.006892204 -0.009598962 10 6 0.000002503 -0.000009724 -0.000016850 11 6 -0.000018664 0.000038579 0.000037403 12 6 -0.000006356 -0.000041830 -0.000047865 13 6 0.000026372 -0.000012821 -0.000002283 14 6 -0.000046862 0.000023703 -0.000111956 15 6 -0.000009743 -0.000006658 0.000008627 16 6 0.000013312 0.000010945 0.000013469 17 6 -0.000016221 0.000004314 0.000000294 18 6 0.000025668 -0.000011264 0.000002667 19 6 0.009779268 -0.006704952 0.009335402 20 6 -0.000041599 0.000027814 -0.000037387 21 6 0.000031878 -0.000031937 0.000075546 22 6 -0.000193021 0.000077999 0.000065314 23 6 0.000336279 -0.000229899 0.000323212 24 6 0.000043180 0.000030418 -0.000218888 25 6 0.000074017 -0.000038085 0.000023013 26 6 0.000150535 0.000028404 0.000022597 27 6 -0.000040067 -0.000063101 -0.000023969 28 6 -0.000004257 -0.000003086 -0.000002084 29 6 -0.000004079 -0.000002620 -0.000000782 30 6 -0.000005849 -0.000003467 -0.000000519 31 6 0.000022700 0.000030384 0.000008450 32 1 -0.000000608 0.000001423 0.000000003 33 1 -0.000006273 0.000000399 0.000009911 34 1 0.000003617 0.000006360 -0.000001708 35 1 0.000009023 0.000011690 -0.000008594 36 1 0.000000615 0.000002604 0.000003162 37 1 0.000009826 -0.000004529 0.000007149 38 1 0.000003994 0.000002007 -0.000007771 39 1 -0.000005855 0.000002560 -0.000000248 40 1 0.000007124 -0.000004032 0.000004201 41 1 0.000001092 0.000004037 0.000000066 42 1 -0.000004294 -0.000001638 -0.000000722 43 1 -0.000001271 0.000001741 0.000001596 44 1 -0.000083897 -0.000130485 0.000069038 45 1 0.000140536 0.000067563 0.000013221 46 1 -0.000003666 -0.000002344 0.000003691 47 1 -0.000002618 0.000001894 -0.000001229 48 1 0.000003007 0.000000740 0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.010045533 RMS 0.001804474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015511013 RMS 0.000962935 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 Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317504 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56975 0.00000 0.00000 0.00001 0.00001 2.56976 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66537 0.00000 0.00000 0.00001 0.00001 2.66538 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84150 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73328 -0.00000 0.00000 -0.00001 -0.00001 2.73327 R10 2.50703 0.00000 0.00000 0.00000 0.00000 2.50703 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50099 -0.00000 0.00000 -0.00000 -0.00000 2.50098 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93043 0.00000 0.00000 0.00001 0.00001 2.93044 R19 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95415 0.00000 0.00000 0.00001 0.00001 2.95416 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88785 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83499 -0.00000 0.00000 -0.00000 -0.00000 2.83499 R25 2.06785 0.00000 0.00000 0.00001 0.00001 2.06785 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59911 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63698 -0.00000 0.00000 -0.00001 -0.00001 2.63697 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R48 2.62826 -0.00000 0.00000 -0.00000 -0.00000 2.62826 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85523 0.00000 0.00000 0.00000 0.00000 1.85524 A3 1.91522 0.00000 0.00000 0.00001 0.00001 1.91522 A4 2.12340 0.00001 0.00000 0.00003 0.00003 2.12343 A5 2.23940 -0.00002 0.00000 -0.00005 -0.00005 2.23935 A6 1.77546 -0.00000 0.00000 -0.00001 -0.00001 1.77545 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02257 0.00000 0.00000 0.00000 0.00000 2.02257 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11385 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13585 -0.00001 0.00000 -0.00002 -0.00002 2.13583 A14 2.21469 0.00001 0.00000 0.00002 0.00002 2.21472 A15 1.96506 0.00001 0.00000 0.00002 0.00002 1.96508 A16 1.87928 -0.00001 0.00000 -0.00004 -0.00004 1.87923 A17 1.88405 0.00001 0.00000 0.00005 0.00005 1.88409 A18 1.93329 0.00000 0.00000 0.00001 0.00001 1.93329 A19 1.90830 -0.00001 0.00000 -0.00002 -0.00002 1.90828 A20 1.89183 -0.00000 0.00000 -0.00001 -0.00001 1.89182 A21 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A22 1.92693 0.00000 0.00000 0.00001 0.00001 1.92695 A23 1.86483 -0.00000 0.00000 -0.00001 -0.00001 1.86483 A24 1.90457 -0.00001 0.00000 -0.00002 -0.00002 1.90454 A25 1.92279 0.00002 0.00000 0.00005 0.00005 1.92284 A26 1.92945 -0.00001 0.00000 -0.00003 -0.00003 1.92942 A27 1.93943 0.00000 0.00000 0.00001 0.00001 1.93944 A28 1.92618 0.00000 0.00000 0.00001 0.00001 1.92619 A29 1.88067 -0.00001 0.00000 -0.00002 -0.00002 1.88065 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90418 0.00000 0.00000 0.00001 0.00001 1.90419 A32 1.88861 -0.00000 0.00000 -0.00000 -0.00000 1.88861 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89362 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98744 0.00000 0.00000 0.00002 0.00002 1.98746 A40 2.14100 -0.00001 0.00000 -0.00002 -0.00002 2.14098 A41 2.15473 0.00000 0.00000 0.00000 0.00000 2.15474 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93214 A43 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08860 -0.00000 0.00000 -0.00001 -0.00001 2.08859 A47 2.20322 -0.00001 0.00000 -0.00004 -0.00004 2.20318 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07065 0.00004 0.00000 0.00013 0.00013 2.07078 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09716 0.00001 0.00000 0.00002 0.00002 2.09717 A53 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10003 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09108 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09760 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10005 A63 2.11071 0.00001 0.00000 0.00002 0.00002 2.11073 A64 2.08073 0.00001 0.00000 0.00002 0.00002 2.08075 A65 2.09173 -0.00001 0.00000 -0.00004 -0.00004 2.09170 A66 2.10484 0.00000 0.00000 0.00001 0.00001 2.10485 A67 2.13645 -0.00000 0.00000 -0.00001 -0.00001 2.13644 A68 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A70 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A71 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A72 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A81 2.07825 -0.00000 0.00000 -0.00001 -0.00001 2.07824 A82 2.05382 0.00000 0.00000 0.00001 0.00001 2.05382 A83 2.15083 0.00000 0.00000 0.00001 0.00001 2.15084 A84 3.14151 -0.00001 0.00000 -0.00003 -0.00003 3.14147 A85 3.14176 -0.00000 0.00000 -0.00001 -0.00001 3.14175 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 3.13751 -0.00000 0.00000 -0.00001 -0.00001 3.13750 D3 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D4 -3.12110 -0.00000 0.00000 -0.00001 -0.00001 -3.12110 D5 1.24326 -0.00001 0.00000 -0.00004 -0.00004 1.24322 D6 -0.85661 -0.00000 0.00000 -0.00002 -0.00002 -0.85663 D7 -2.95558 0.00001 0.00000 0.00002 0.00002 -2.95556 D8 0.00898 0.00001 0.00000 0.00002 0.00002 0.00899 D9 3.04997 -0.00004 0.00000 -0.00011 -0.00011 3.04986 D10 -0.01100 -0.00001 0.00000 -0.00002 -0.00002 -0.01102 D11 -3.13499 -0.00001 0.00000 -0.00003 -0.00003 -3.13502 D12 -3.04344 0.00004 0.00000 0.00012 0.00012 -3.04332 D13 0.11576 0.00003 0.00000 0.00011 0.00011 0.11587 D14 -1.39937 0.00010 0.00000 0.00032 0.00032 -1.39905 D15 2.74772 0.00010 0.00000 0.00033 0.00033 2.74804 D16 0.70866 0.00010 0.00000 0.00033 0.00033 0.70899 D17 1.62146 0.00005 0.00000 0.00017 0.00017 1.62163 D18 -0.51464 0.00005 0.00000 0.00017 0.00017 -0.51446 D19 -2.55370 0.00006 0.00000 0.00018 0.00018 -2.55352 D20 -0.00449 -0.00000 0.00000 -0.00001 -0.00001 -0.00450 D21 3.12748 -0.00000 0.00000 -0.00001 -0.00001 3.12747 D22 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D25 3.13053 0.00001 0.00000 0.00002 0.00002 3.13056 D26 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D27 3.14101 0.00000 0.00000 0.00001 0.00001 3.14102 D28 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D29 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D30 1.15876 0.00015 0.00000 0.00047 0.00047 1.15923 D31 -3.01102 0.00015 0.00000 0.00047 0.00047 -3.01055 D32 -0.88970 0.00014 0.00000 0.00045 0.00045 -0.88925 D33 -3.01905 0.00014 0.00000 0.00044 0.00044 -3.01861 D34 -0.90565 0.00014 0.00000 0.00044 0.00044 -0.90521 D35 1.21568 0.00013 0.00000 0.00041 0.00041 1.21609 D36 -0.93531 0.00013 0.00000 0.00041 0.00041 -0.93489 D37 1.17809 0.00013 0.00000 0.00041 0.00041 1.17851 D38 -2.98377 0.00012 0.00000 0.00039 0.00039 -2.98338 D39 -1.00508 0.00001 0.00000 0.00004 0.00004 -1.00504 D40 1.13412 0.00001 0.00000 0.00005 0.00005 1.13417 D41 -3.09031 0.00001 0.00000 0.00004 0.00004 -3.09027 D42 -3.11126 0.00002 0.00000 0.00005 0.00005 -3.11121 D43 -0.97206 0.00002 0.00000 0.00006 0.00006 -0.97200 D44 1.08669 0.00002 0.00000 0.00005 0.00005 1.08674 D45 1.05465 0.00001 0.00000 0.00002 0.00002 1.05467 D46 -3.08933 0.00001 0.00000 0.00003 0.00003 -3.08930 D47 -1.03058 0.00001 0.00000 0.00002 0.00002 -1.03056 D48 0.00179 0.00006 0.00000 0.00020 0.00020 0.00200 D49 -3.10822 0.00005 0.00000 0.00017 0.00017 -3.10805 D50 2.08117 0.00007 0.00000 0.00023 0.00023 2.08140 D51 -1.02884 0.00006 0.00000 0.00020 0.00020 -1.02864 D52 -2.09556 0.00007 0.00000 0.00021 0.00021 -2.09535 D53 1.07761 0.00005 0.00000 0.00018 0.00018 1.07779 D54 1.01975 0.00001 0.00000 0.00002 0.00002 1.01977 D55 3.11612 0.00001 0.00000 0.00002 0.00002 3.11614 D56 -1.07324 0.00001 0.00000 0.00002 0.00002 -1.07321 D57 -1.12104 0.00000 0.00000 0.00000 0.00000 -1.12104 D58 0.97532 0.00000 0.00000 0.00000 0.00000 0.97532 D59 3.06916 0.00000 0.00000 0.00000 0.00000 3.06916 D60 3.09089 0.00000 0.00000 0.00000 0.00000 3.09089 D61 -1.09593 0.00000 0.00000 0.00000 0.00000 -1.09593 D62 0.99790 0.00000 0.00000 0.00001 0.00001 0.99791 D63 2.27424 0.00001 0.00000 0.00005 0.00005 2.27429 D64 -0.87178 0.00001 0.00000 0.00003 0.00003 -0.87175 D65 -1.86039 0.00002 0.00000 0.00006 0.00006 -1.86032 D66 1.27678 0.00001 0.00000 0.00005 0.00005 1.27683 D67 0.22038 0.00002 0.00000 0.00006 0.00006 0.22044 D68 -2.92564 0.00002 0.00000 0.00005 0.00005 -2.92559 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D71 3.11570 0.00000 0.00000 0.00000 0.00000 3.11570 D72 -0.01720 0.00000 0.00000 0.00000 0.00000 -0.01719 D73 3.00836 -0.00000 0.00000 -0.00000 -0.00000 3.00836 D74 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.13394 D75 -0.14237 0.00000 0.00000 0.00000 0.00000 -0.14237 D76 2.99851 0.00000 0.00000 0.00000 0.00000 2.99852 D77 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D81 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D82 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00282 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D86 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D87 -3.12809 0.00000 0.00000 0.00000 0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D98 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11773 -0.00001 0.00000 -0.00005 -0.00005 -3.11778 D102 0.02153 -0.00001 0.00000 -0.00004 -0.00004 0.02149 D103 -0.00605 -0.00000 0.00000 -0.00002 -0.00002 -0.00607 D104 3.13321 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D105 0.00198 0.00003 0.00000 0.00008 0.00008 0.00206 D106 3.11749 0.00001 0.00000 0.00004 0.00004 3.11753 D107 -3.10912 0.00002 0.00000 0.00005 0.00005 -3.10907 D108 0.00639 0.00000 0.00000 0.00001 0.00001 0.00640 D109 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D110 0.00150 0.00000 0.00000 0.00001 0.00001 0.00151 D111 0.00273 -0.00000 0.00000 -0.00001 -0.00001 0.00273 D112 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D113 -3.13736 0.00000 0.00000 0.00001 0.00001 -3.13735 D114 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D115 0.00311 0.00000 0.00000 0.00001 0.00001 0.00312 D116 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D117 -0.00289 -0.00000 0.00000 -0.00001 -0.00001 -0.00290 D118 3.13323 -0.00001 0.00000 -0.00002 -0.00002 3.13321 D119 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D120 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D121 3.11393 -0.00001 0.00000 -0.00004 -0.00004 3.11390 D122 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D123 -0.02230 -0.00001 0.00000 -0.00003 -0.00003 -0.02233 D124 -3.13816 0.00000 0.00000 0.00001 0.00001 -3.13815 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031970 0.000006 NO RMS Displacement 0.003175 0.000004 NO Predicted change in Energy=-8.160923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897202 8.113367 6.742061 2 9 0 -1.860163 10.901658 2.954000 3 9 0 2.407328 9.387169 -0.038828 4 8 0 1.165399 8.350612 4.471772 5 7 0 1.093167 11.273799 4.968003 6 7 0 2.344402 11.033219 5.439821 7 7 0 2.317115 12.902405 4.140499 8 7 0 -0.468474 7.311943 6.524901 9 7 0 3.567631 3.992195 12.059668 10 6 0 3.029055 12.040768 4.914335 11 6 0 1.102489 12.379694 4.195391 12 6 0 0.004459 10.349655 5.197558 13 6 0 0.028374 9.146269 4.219789 14 6 0 -1.276915 8.306991 4.408618 15 6 0 -1.281165 7.082236 3.494666 16 6 0 -1.423731 7.885223 5.840817 17 6 0 -2.154403 7.389123 8.104112 18 6 0 -0.859378 7.026257 7.816138 19 6 0 2.822848 4.502966 11.347863 20 6 0 0.082408 6.381610 8.732245 21 6 0 -0.222120 6.219145 10.093625 22 6 0 0.669451 5.603893 10.953902 23 6 0 1.900989 5.134909 10.467091 24 6 0 2.218418 5.294409 9.109242 25 6 0 1.316801 5.910539 8.257848 26 6 0 0.143720 9.637923 2.786410 27 6 0 1.236135 9.275360 1.996571 28 6 0 1.341157 9.755132 0.699941 29 6 0 0.394598 10.597444 0.136791 30 6 0 -0.696062 10.970996 0.914789 31 6 0 -0.798720 10.490458 2.210046 32 1 0 4.086483 12.159111 5.107994 33 1 0 0.209091 12.761148 3.719074 34 1 0 1.002846 7.902776 5.321851 35 1 0 -2.125828 8.948092 4.152211 36 1 0 -2.706946 7.258430 9.023357 37 1 0 -1.163513 6.586725 10.489457 38 1 0 0.424465 5.485850 12.003910 39 1 0 3.168734 4.932322 8.731628 40 1 0 1.560114 6.028226 7.207543 41 1 0 1.998377 8.622034 2.401587 42 1 0 0.512007 10.952234 -0.880459 43 1 0 -1.463941 11.633208 0.531696 44 1 0 -0.929424 10.907403 5.102372 45 1 0 0.084273 9.983575 6.223747 46 1 0 -0.411592 6.453094 3.699095 47 1 0 -2.183687 6.487208 3.650543 48 1 0 -1.248429 7.384205 2.444671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816578 0.000000 3 F 8.702934 5.427907 0.000000 4 O 4.659960 4.238572 4.791905 0.000000 5 N 5.390608 3.594003 5.509515 2.965887 0.000000 6 N 6.139689 4.886203 5.720930 3.086025 1.358705 7 N 7.542686 4.781257 5.461849 4.706911 2.198902 8 N 2.566741 5.251113 7.460518 2.822005 4.534198 9 N 9.330330 12.653648 13.297581 9.074287 10.461187 10 C 7.340679 5.389335 5.653491 4.157683 2.082974 11 C 6.378448 3.535951 5.346627 4.039040 1.349082 12 C 3.975690 2.969020 5.841224 2.422957 1.446382 13 C 3.998467 2.872314 4.883981 1.410458 2.493991 14 C 2.847416 3.031235 5.875390 2.443521 3.838248 15 C 3.770992 3.900710 5.603863 2.923900 5.037596 16 C 1.742241 4.197984 7.176565 2.965547 4.310340 17 C 1.712151 6.240844 9.545106 5.013925 5.955887 18 C 2.547190 6.297673 8.828690 4.127763 5.474113 19 C 8.183359 11.546895 12.396968 8.051841 9.462483 20 C 3.979684 7.588974 9.558784 4.816790 6.254971 21 C 4.687976 8.693869 10.936955 6.170380 7.317889 22 C 6.062844 9.922888 11.754723 7.057510 8.255807 23 C 6.765331 10.190594 11.345150 6.842930 8.281215 24 C 6.302351 9.271627 10.023650 5.652906 7.359969 25 C 4.990779 7.945764 9.061514 4.506801 6.295844 26 C 5.217150 2.375008 3.628880 2.354027 2.887367 27 C 6.399560 3.626096 2.350967 2.643252 3.583798 28 C 7.560840 4.079676 1.348294 4.028682 4.536982 29 C 7.786924 3.621210 2.355141 4.943121 4.928090 30 C 6.853332 2.349111 3.612329 4.794119 4.440898 31 C 5.531126 1.359858 4.068590 3.681319 3.434994 32 H 8.234687 6.448525 6.082188 4.841712 3.124630 33 H 6.355264 2.885282 5.507976 4.575359 2.133922 34 H 4.155926 4.774603 5.736974 0.974482 3.390746 35 H 2.828269 2.307100 6.189273 3.360249 4.054178 36 H 2.443651 7.129324 10.621231 6.074937 6.856380 37 H 4.402191 8.711319 11.464649 6.689369 7.586021 38 H 6.754581 10.791264 12.813258 8.092524 9.135179 39 H 7.132531 9.711012 9.866423 5.817597 7.660756 40 H 4.942888 7.317190 8.031822 3.610225 5.722728 41 H 6.562404 4.515548 2.590039 2.247929 3.799705 42 H 8.819563 4.509193 2.598078 5.986797 5.886057 43 H 7.280944 2.561193 4.511863 5.763077 5.133107 44 H 3.790430 2.341327 6.314821 3.364985 2.059897 45 H 3.557460 3.913433 6.706126 2.627702 2.063840 46 H 4.265490 4.737431 5.525140 2.585441 5.207074 47 H 3.565246 4.480760 6.564956 3.919576 5.948523 48 H 4.660224 3.606399 4.852236 3.296915 5.194152 6 7 8 9 10 6 N 0.000000 7 N 2.276584 0.000000 8 N 4.789318 6.685667 0.000000 9 N 9.741391 11.986195 7.612130 0.000000 10 C 1.326664 1.359448 6.098230 10.776148 0.000000 11 C 2.214486 1.323464 5.794536 11.758993 2.084084 12 C 2.449752 3.603093 3.348612 10.010097 3.476816 13 C 3.226925 4.399225 2.987499 10.027687 4.226654 14 C 4.648617 5.840100 2.474339 10.031234 5.721732 15 C 5.704265 6.873070 3.145720 10.315931 6.721643 16 C 4.926410 6.485147 1.307339 8.873751 6.160700 17 C 6.373157 8.130251 2.311325 7.741267 7.660333 18 C 5.653923 7.624273 1.379027 6.841892 6.977513 19 C 8.819188 11.079369 6.479515 1.149894 9.912177 20 C 6.131407 8.282440 2.457917 5.378460 7.435404 21 C 7.170791 9.303407 3.740413 4.815272 8.443131 22 C 7.917584 10.119562 4.881430 3.495674 9.136600 23 C 7.762740 10.026611 5.088684 2.572895 8.932890 24 C 6.812816 9.087340 4.238944 3.495876 7.985470 25 C 5.936253 8.175536 2.855564 4.816650 7.189617 26 C 3.718930 4.148981 4.445366 11.383792 4.315887 27 C 4.021728 4.349758 5.221730 11.602311 4.401749 28 C 5.010636 4.763954 6.570700 12.931049 5.082740 29 C 5.666901 5.003858 7.235147 13.994729 5.643446 30 C 5.451991 4.818172 6.701777 13.823569 5.569316 31 C 4.539301 4.387774 5.369357 12.582031 4.936446 32 H 2.100615 2.149231 6.800757 10.737481 1.081510 33 H 3.241336 2.154372 6.166490 12.559452 3.146393 34 H 3.407839 5.302752 1.990275 8.201765 4.625426 35 H 5.097907 5.947812 3.324674 10.931800 6.059562 36 H 7.253061 8.996552 3.354983 7.697908 8.523880 37 H 7.587859 9.607905 4.089832 5.619686 8.854727 38 H 8.806062 10.973634 5.843928 3.480461 10.000645 39 H 6.981151 9.237204 4.874579 3.481207 8.069773 40 H 5.365623 7.565325 2.495816 5.631932 6.600549 41 H 3.894151 4.631089 4.980302 10.824809 4.366228 42 H 6.581046 5.680810 8.309778 15.007527 6.410934 43 H 6.241246 5.378727 7.455386 14.717198 6.289724 44 H 3.293576 3.930045 3.894020 10.791087 4.121824 45 H 2.612370 4.224343 2.744785 9.060264 3.823393 46 H 5.621671 7.016715 2.953987 9.580679 6.673602 47 H 6.661181 7.851881 3.447329 10.488858 7.720873 48 H 5.932509 6.785239 4.154735 11.276007 6.788202 11 12 13 14 15 11 C 0.000000 12 C 2.516161 0.000000 13 C 3.407251 1.550724 0.000000 14 C 4.721646 2.537090 1.563274 0.000000 15 C 5.851144 3.902397 2.549692 1.528185 0.000000 16 C 5.411977 2.920092 2.515270 1.500213 2.483855 17 C 7.126798 4.676911 4.789576 3.907575 4.701459 18 C 6.754111 4.318351 4.268054 3.664125 4.342368 19 C 10.777770 8.941663 8.954260 8.912451 9.228664 20 C 7.589508 5.314647 5.292307 4.924287 5.457329 21 C 8.631114 6.409674 6.567553 6.147439 6.738899 22 C 9.580004 7.489991 7.635947 7.344102 7.850516 23 C 9.615547 7.652345 7.656793 7.540974 7.907775 24 C 8.694394 6.764495 6.598474 6.587023 6.853238 25 C 7.641954 5.549177 5.332533 5.223688 5.550694 26 C 3.228277 2.517854 1.519738 2.533997 3.010558 27 C 3.806515 3.594086 2.533387 3.615402 3.659355 28 C 4.377609 4.729564 3.805712 4.765050 4.672412 29 C 4.488849 5.081828 4.348667 5.127245 5.142003 30 C 3.997695 4.383937 3.844146 4.431834 4.703250 31 C 3.335476 3.096797 2.555386 3.135270 3.674096 32 H 3.128213 4.465990 5.131703 6.640331 7.562350 33 H 1.081917 2.836034 3.653865 4.745861 5.875480 34 H 4.617536 2.645646 1.926242 2.488915 3.037860 35 H 4.711665 2.755949 2.164354 1.094260 2.151101 36 H 8.003025 5.616417 5.841249 4.943712 5.712296 37 H 8.849210 6.597575 6.876089 6.320505 7.013306 38 H 10.438284 8.376123 8.610928 8.279009 8.824106 39 H 8.961594 7.200679 6.926464 7.059788 7.200660 40 H 7.044404 5.013467 4.582040 4.590805 4.792626 41 H 4.259150 3.844195 2.731591 3.854213 3.784335 42 H 5.305711 6.128866 5.432121 6.178340 6.110162 43 H 4.535026 5.057071 4.691897 5.111674 5.433594 44 H 2.668132 1.091916 2.190416 2.713703 4.164173 45 H 3.300360 1.092451 2.172569 2.821075 4.210709 46 H 6.137047 4.195436 2.778108 2.165443 1.092597 47 H 6.768841 4.701037 3.505405 2.169913 1.092201 48 H 5.791956 4.235801 2.808227 2.170123 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.429506 0.000000 18 C 2.226703 1.375387 0.000000 19 C 7.733087 6.604910 5.692000 0.000000 20 C 3.590217 2.532381 1.463483 4.228566 0.000000 21 C 4.722929 3.010104 2.498895 3.713517 1.404453 22 C 5.977417 4.391184 3.769085 2.450380 2.425948 23 C 6.326168 5.206857 4.269002 1.423001 2.805565 24 C 5.537162 4.951734 3.760883 2.450131 2.426246 25 C 4.153544 3.776122 2.485093 3.714516 1.403811 26 C 3.854642 6.214211 5.755447 10.336536 6.779401 27 C 4.877048 7.235723 6.581565 10.617912 7.421198 28 C 6.129419 8.522833 7.932804 11.964902 8.802443 29 C 6.572548 8.959293 8.561437 12.989503 9.578755 30 C 5.858093 8.163512 7.950865 12.769775 9.098412 31 C 4.512249 6.796777 6.590345 11.509366 7.758744 32 H 7.011819 8.407030 7.625075 9.957373 7.908687 33 H 5.562603 7.326207 7.128572 11.542431 8.114582 34 H 2.481514 4.239462 3.233827 7.154295 3.846029 35 H 2.115188 4.248378 4.326858 9.799282 5.695598 36 H 3.488276 1.080462 2.219187 6.601100 2.938377 37 H 4.833597 2.704732 2.726228 4.579299 2.163836 38 H 6.867061 5.047913 4.643117 2.673705 3.409279 39 H 6.177956 5.896222 4.631238 2.673699 3.409669 40 H 3.770903 4.056293 2.687079 4.589462 2.152489 41 H 4.907343 7.161315 6.326976 9.883436 6.983385 42 H 7.637356 10.026366 9.639751 14.016593 10.652663 43 H 6.498906 8.708069 8.640172 13.645745 9.859993 44 H 3.150113 4.784277 4.736319 9.700644 5.889192 45 H 2.612240 3.908788 3.488828 7.987079 4.389387 46 H 2.768103 4.828842 4.180798 8.530430 5.057840 47 H 2.707265 4.544072 4.404152 9.394218 5.565073 48 H 3.437377 5.731499 5.397420 10.205080 6.504607 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789331 2.428549 1.403551 0.000000 25 C 2.415283 2.789588 2.413221 1.384702 0.000000 26 C 8.075721 9.124566 9.075130 7.946614 6.723551 27 C 8.776630 9.697143 9.451724 8.209929 7.108595 28 C 10.158166 11.082766 10.819293 9.559497 8.479590 29 C 10.894420 11.917256 11.782343 10.580802 9.421736 30 C 10.346774 11.465348 11.491347 10.385898 9.142229 31 C 8.984843 10.123689 10.205349 9.148822 7.875722 32 H 8.871514 9.424523 9.101413 8.162339 7.525780 33 H 9.144323 10.187295 10.322683 9.425683 8.292065 34 H 5.206245 6.092292 5.911113 4.756630 3.561974 35 H 6.809673 8.078381 8.404363 7.536180 6.159112 36 H 2.898267 4.226648 5.275110 5.303203 4.312001 37 H 1.085366 2.131062 3.391083 3.874601 3.404300 38 H 2.145922 1.084651 2.159883 3.410868 3.874223 39 H 3.874124 3.411147 2.158714 1.084804 2.147331 40 H 3.397392 3.874086 3.396890 2.142034 1.084523 41 H 8.358943 9.166096 8.787598 7.490937 6.489418 42 H 11.973788 12.987750 12.827215 11.606763 10.467810 43 H 11.058240 12.228097 12.339478 11.283369 10.008740 44 H 6.884231 8.057544 8.373359 7.580871 6.322278 45 H 5.407473 6.472899 6.694475 5.904992 4.716600 46 H 6.401613 7.383903 7.272649 6.126107 4.905501 47 H 6.740394 7.890482 8.060932 7.113276 5.814914 48 H 7.804945 8.902516 8.907154 7.797614 6.522662 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408516 1.386528 0.000000 29 C 2.829152 2.432051 1.386579 0.000000 30 C 2.446484 2.789053 2.382173 1.390813 0.000000 31 C 1.395423 2.379636 2.720330 2.394544 1.385332 32 H 5.224128 5.110916 5.722487 6.386054 6.470496 33 H 3.260164 4.021511 4.408273 4.189126 3.447892 34 H 3.190186 3.604982 4.990764 5.875036 5.632269 35 H 2.737175 4.007079 4.958777 5.019613 4.076429 36 H 7.258636 8.306120 9.586445 9.986975 9.141974 37 H 8.387824 9.225843 10.589938 11.211212 10.541091 38 H 10.113398 10.731543 12.118036 12.921215 12.422198 39 H 8.163272 8.243659 9.545027 10.661176 10.606847 40 H 5.880689 6.148421 7.502443 8.498925 8.313847 41 H 2.149388 1.082537 2.147428 3.406413 3.871458 42 H 3.912669 3.407869 2.149002 1.083724 2.163954 43 H 3.413132 3.872429 3.379948 2.164006 1.083938 44 H 2.850772 4.123010 5.085732 5.148409 4.194563 45 H 3.455184 4.438172 5.669601 6.125698 5.456094 46 H 3.359241 3.684939 4.792756 5.524092 5.314576 47 H 4.011304 4.712176 5.640027 5.990663 5.459096 48 H 2.670976 3.154413 3.920630 4.283778 3.938365 31 32 33 34 35 31 C 0.000000 32 H 5.920111 0.000000 33 H 2.906696 4.162417 0.000000 34 H 4.430019 5.260317 5.177134 0.000000 35 H 2.812849 7.058114 4.492088 3.499906 0.000000 36 H 7.778724 9.246482 8.180379 5.280047 5.188518 37 H 9.160833 9.358102 9.265291 5.755802 6.831016 38 H 11.066258 10.271146 11.027912 7.129233 8.952110 39 H 9.442701 8.136305 9.755804 5.014105 8.070306 40 H 7.102858 6.955458 7.702397 2.716675 5.607747 41 H 3.369191 4.918917 4.697827 3.168020 4.492222 42 H 3.388578 7.077782 4.951730 6.928836 6.025159 43 H 2.136645 7.212924 3.772354 6.553376 4.555883 44 H 2.925146 5.169732 2.578004 3.579053 2.484570 45 H 4.140822 4.689940 3.742176 2.446818 3.201255 46 H 4.320584 7.401102 6.338548 2.595294 3.060871 47 H 4.474280 8.579609 6.715088 3.866665 2.512164 48 H 3.147395 7.638999 5.714891 3.689894 2.476139 36 37 38 39 40 36 H 0.000000 37 H 2.232223 0.000000 38 H 4.672416 2.455029 0.000000 39 H 6.326097 4.959372 4.306417 0.000000 40 H 4.797748 4.301281 4.958730 2.472145 0.000000 41 H 8.236949 8.919286 10.223377 7.419780 5.478789 42 H 11.049499 12.293902 13.996284 11.648595 9.526813 43 H 9.632863 11.167553 13.151721 11.558651 9.226465 44 H 5.643466 6.909684 8.880173 8.103578 5.868212 45 H 4.801577 5.593911 7.331817 6.427949 4.334829 46 H 5.853631 6.833173 8.402648 6.360650 4.046893 47 H 5.453047 6.915302 8.808173 7.542116 5.184493 48 H 6.739600 8.084662 9.888446 8.065289 5.693114 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954927 2.522356 0.000000 44 H 4.592295 6.154186 4.658710 0.000000 45 H 4.486256 7.182688 6.125169 1.771587 0.000000 46 H 3.492245 6.485955 6.162259 4.698745 4.368530 47 H 4.858707 6.908922 6.060244 4.818621 4.897919 48 H 3.475029 5.185216 4.664755 4.424711 4.776425 46 47 48 46 H 0.000000 47 H 1.773089 0.000000 48 H 1.772243 1.770152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405591 0.0701692 0.0646714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7739418542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000629 0.000213 -0.000280 Rot= 1.000000 0.000002 0.000016 0.000019 Ang= 0.00 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1681. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1276 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1681. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2434 1665. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28906199 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005798 0.000007424 -0.000061907 2 9 0.000011555 0.000022953 0.000011186 3 9 -0.000000402 -0.000000162 -0.000002548 4 8 -0.000058815 -0.000058216 0.000096094 5 7 -0.000127717 0.000163095 0.000045498 6 7 0.000031412 -0.000065965 -0.000123097 7 7 0.000006085 -0.000007208 -0.000008336 8 7 -0.000001015 0.000023466 0.000023964 9 7 0.030531200 -0.020937004 0.029155553 10 6 0.000003229 -0.000007433 -0.000018329 11 6 -0.000019278 0.000035921 0.000040255 12 6 -0.000009486 -0.000045198 -0.000047264 13 6 0.000016631 -0.000019933 -0.000002698 14 6 -0.000045185 0.000018508 -0.000108343 15 6 -0.000007408 0.000002464 0.000004611 16 6 -0.000055036 0.000045983 -0.000010451 17 6 0.000051310 -0.000024791 0.000001010 18 6 -0.000075855 0.000025290 -0.000009544 19 6 -0.029695784 0.020369359 -0.028366297 20 6 0.000133382 -0.000082785 0.000115476 21 6 -0.000087551 0.000097457 -0.000228477 22 6 0.000598595 -0.000235691 -0.000198459 23 6 -0.001011055 0.000698840 -0.000985108 24 6 -0.000123122 -0.000091797 0.000661285 25 6 -0.000219764 0.000116605 -0.000071317 26 6 0.000155533 0.000030483 0.000026866 27 6 -0.000041506 -0.000062338 -0.000026008 28 6 -0.000007238 -0.000002191 -0.000000969 29 6 -0.000002719 -0.000003161 -0.000001754 30 6 -0.000007069 -0.000003015 -0.000000239 31 6 0.000023578 0.000029932 0.000008294 32 1 -0.000000319 0.000001674 -0.000000111 33 1 -0.000006069 0.000000247 0.000009812 34 1 -0.000008707 -0.000001739 0.000012676 35 1 0.000009129 0.000011987 -0.000011204 36 1 0.000007539 -0.000000278 -0.000000729 37 1 -0.000018533 0.000015137 -0.000017530 38 1 0.000001814 -0.000004794 0.000023897 39 1 0.000023701 -0.000009035 -0.000005483 40 1 -0.000017911 0.000011606 -0.000015050 41 1 0.000001048 0.000003768 0.000001262 42 1 -0.000004213 -0.000001619 -0.000000959 43 1 -0.000001358 0.000001958 0.000001304 44 1 -0.000084297 -0.000131724 0.000069914 45 1 0.000140213 0.000065254 0.000012063 46 1 -0.000003004 -0.000003047 0.000003844 47 1 -0.000003507 0.000002307 0.000000266 48 1 0.000003771 -0.000002595 -0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.030531200 RMS 0.005480864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121584 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315094 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56976 0.00000 0.00000 0.00000 0.00000 2.56976 R4 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66538 -0.00000 0.00000 -0.00000 -0.00000 2.66538 R6 1.84150 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R9 2.73327 0.00000 0.00000 0.00000 0.00000 2.73327 R10 2.50703 0.00000 0.00000 0.00000 0.00000 2.50703 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50098 0.00000 0.00000 0.00000 0.00000 2.50099 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93044 0.00000 0.00000 0.00000 0.00000 2.93044 R19 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95416 -0.00001 0.00000 -0.00001 -0.00001 2.95415 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88785 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83499 0.00000 0.00000 0.00000 0.00000 2.83499 R25 2.06785 0.00000 0.00000 0.00000 0.00000 2.06786 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59911 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05104 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62025 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R48 2.62826 0.00000 0.00000 0.00000 0.00000 2.62826 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85524 -0.00001 0.00000 -0.00002 -0.00002 1.85522 A3 1.91522 -0.00000 0.00000 -0.00000 -0.00000 1.91522 A4 2.12343 0.00001 0.00000 0.00001 0.00001 2.12344 A5 2.23935 -0.00002 0.00000 -0.00002 -0.00002 2.23934 A6 1.77545 0.00000 0.00000 0.00000 0.00000 1.77545 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02257 0.00000 0.00000 0.00000 0.00000 2.02257 A10 2.11385 0.00000 0.00000 0.00000 0.00000 2.11385 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13583 -0.00001 0.00000 -0.00001 -0.00001 2.13582 A14 2.21472 0.00001 0.00000 0.00001 0.00001 2.21472 A15 1.96508 0.00001 0.00000 0.00001 0.00001 1.96509 A16 1.87923 -0.00001 0.00000 -0.00002 -0.00002 1.87922 A17 1.88409 0.00002 0.00000 0.00002 0.00002 1.88411 A18 1.93329 0.00000 0.00000 0.00000 0.00000 1.93330 A19 1.90828 -0.00001 0.00000 -0.00001 -0.00001 1.90827 A20 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A21 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A22 1.92695 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A23 1.86483 -0.00000 0.00000 -0.00000 -0.00000 1.86483 A24 1.90454 -0.00001 0.00000 -0.00001 -0.00001 1.90453 A25 1.92284 0.00001 0.00000 0.00002 0.00002 1.92285 A26 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A27 1.93944 0.00001 0.00000 0.00001 0.00001 1.93945 A28 1.92619 -0.00002 0.00000 -0.00002 -0.00002 1.92618 A29 1.88065 -0.00000 0.00000 -0.00000 -0.00000 1.88065 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A32 1.88861 0.00001 0.00000 0.00001 0.00001 1.88861 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89362 0.00000 0.00000 0.00000 0.00000 1.89363 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88847 -0.00000 0.00000 -0.00000 -0.00000 1.88846 A39 1.98746 -0.00001 0.00000 -0.00001 -0.00001 1.98744 A40 2.14098 0.00002 0.00000 0.00003 0.00003 2.14101 A41 2.15474 -0.00001 0.00000 -0.00001 -0.00001 2.15473 A42 1.93214 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10147 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08859 0.00001 0.00000 0.00001 0.00001 2.08860 A47 2.20318 0.00003 0.00000 0.00004 0.00004 2.20322 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07078 -0.00012 0.00000 -0.00013 -0.00013 2.07065 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09716 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09760 A59 2.08928 -0.00007 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10005 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11073 -0.00002 0.00000 -0.00002 -0.00002 2.11071 A64 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09173 A66 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A71 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A79 2.11989 -0.00000 0.00000 -0.00000 -0.00000 2.11989 A80 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A81 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A82 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 A83 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A84 3.14147 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D2 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D4 -3.12110 0.00000 0.00000 0.00000 0.00000 -3.12110 D5 1.24322 -0.00001 0.00000 -0.00001 -0.00001 1.24320 D6 -0.85663 0.00000 0.00000 0.00000 0.00000 -0.85662 D7 -2.95556 0.00001 0.00000 0.00001 0.00001 -2.95555 D8 0.00899 0.00001 0.00000 0.00001 0.00001 0.00900 D9 3.04986 -0.00004 0.00000 -0.00004 -0.00004 3.04982 D10 -0.01102 -0.00001 0.00000 -0.00001 -0.00001 -0.01103 D11 -3.13502 -0.00001 0.00000 -0.00001 -0.00001 -3.13503 D12 -3.04332 0.00004 0.00000 0.00004 0.00004 -3.04329 D13 0.11587 0.00003 0.00000 0.00003 0.00003 0.11590 D14 -1.39905 0.00010 0.00000 0.00010 0.00010 -1.39894 D15 2.74804 0.00010 0.00000 0.00011 0.00011 2.74815 D16 0.70899 0.00010 0.00000 0.00011 0.00011 0.70910 D17 1.62163 0.00005 0.00000 0.00005 0.00005 1.62168 D18 -0.51446 0.00005 0.00000 0.00006 0.00006 -0.51441 D19 -2.55352 0.00006 0.00000 0.00006 0.00006 -2.55346 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D21 3.12747 -0.00000 0.00000 -0.00000 -0.00000 3.12746 D22 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D23 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D24 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D25 3.13056 0.00001 0.00000 0.00001 0.00001 3.13056 D26 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D27 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D28 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D29 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D30 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0.00002 0.00002 0.22046 D68 -2.92559 0.00002 0.00000 0.00002 0.00002 -2.92557 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D71 3.11570 0.00000 0.00000 0.00000 0.00000 3.11570 D72 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D73 3.00836 -0.00000 0.00000 -0.00000 -0.00000 3.00836 D74 -0.13394 -0.00000 0.00000 -0.00000 -0.00000 -0.13395 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99852 -0.00000 0.00000 -0.00000 -0.00000 2.99851 D77 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13670 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D82 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00281 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D95 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11778 -0.00002 0.00000 -0.00002 -0.00002 -3.11779 D102 0.02149 -0.00001 0.00000 -0.00001 -0.00001 0.02148 D103 -0.00607 -0.00000 0.00000 -0.00001 -0.00001 -0.00607 D104 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D105 0.00206 0.00003 0.00000 0.00003 0.00003 0.00209 D106 3.11753 0.00001 0.00000 0.00001 0.00001 3.11754 D107 -3.10907 0.00002 0.00000 0.00002 0.00002 -3.10905 D108 0.00640 0.00000 0.00000 0.00000 0.00000 0.00641 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D111 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D112 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D113 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D114 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D115 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D116 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D117 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D118 3.13321 -0.00001 0.00000 -0.00001 -0.00001 3.13320 D119 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 3.11390 -0.00001 0.00000 -0.00001 -0.00001 3.11388 D122 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D123 -0.02233 -0.00001 0.00000 -0.00001 -0.00001 -0.02234 D124 -3.13815 0.00000 0.00000 0.00000 0.00000 -3.13814 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031478 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.090596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897760 8.113887 6.741421 2 9 0 -1.860036 10.902231 2.953465 3 9 0 2.407458 9.387039 -0.039005 4 8 0 1.165037 8.350761 4.471515 5 7 0 1.092886 11.274069 4.967656 6 7 0 2.344160 11.033461 5.439354 7 7 0 2.316769 12.902723 4.140143 8 7 0 -0.469085 7.312291 6.524489 9 7 0 3.584249 3.980124 12.076325 10 6 0 3.028770 12.041042 4.913871 11 6 0 1.102146 12.380007 4.195104 12 6 0 0.004196 10.349901 5.197199 13 6 0 0.028114 9.146526 4.219416 14 6 0 -1.277268 8.307371 4.408109 15 6 0 -1.281540 7.082610 3.494166 16 6 0 -1.424256 7.885639 5.840303 17 6 0 -2.155089 7.389584 8.103557 18 6 0 -0.860076 7.026624 7.815712 19 6 0 2.822366 4.502714 11.348149 20 6 0 0.081659 6.381889 8.731921 21 6 0 -0.222853 6.219415 10.093201 22 6 0 0.668798 5.604030 10.953519 23 6 0 1.900114 5.135041 10.466905 24 6 0 2.217518 5.294515 9.109327 25 6 0 1.315980 5.910745 8.257713 26 6 0 0.143656 9.638168 2.786048 27 6 0 1.236080 9.275433 1.996300 28 6 0 1.341282 9.755174 0.699673 29 6 0 0.394899 10.597624 0.136436 30 6 0 -0.695766 10.971355 0.914343 31 6 0 -0.798603 10.490845 2.209596 32 1 0 4.086214 12.159375 5.107452 33 1 0 0.208706 12.761478 3.718879 34 1 0 1.002337 7.902939 5.321581 35 1 0 -2.126095 8.948549 4.151607 36 1 0 -2.707712 7.258935 9.022757 37 1 0 -1.164240 6.587041 10.489031 38 1 0 0.423776 5.485983 12.003531 39 1 0 3.167851 4.932353 8.731790 40 1 0 1.559408 6.028392 7.207424 41 1 0 1.998188 8.621993 2.401385 42 1 0 0.512446 10.952386 -0.880808 43 1 0 -1.463508 11.633686 0.531183 44 1 0 -0.929689 10.907647 5.102022 45 1 0 0.084003 9.983798 6.223380 46 1 0 -0.412048 6.453386 3.698690 47 1 0 -2.184136 6.487670 3.649958 48 1 0 -1.248668 7.384561 2.444169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816673 0.000000 3 F 8.702898 5.427909 0.000000 4 O 4.659925 4.238578 4.791897 0.000000 5 N 5.390571 3.593741 5.509595 2.965990 0.000000 6 N 6.139790 4.885911 5.720763 3.086086 1.358705 7 N 7.542606 4.780781 5.462008 4.707085 2.198904 8 N 2.566726 5.251155 7.460465 2.821964 4.534222 9 N 9.357652 12.679999 13.319189 9.098802 10.485309 10 C 7.340725 5.388924 5.653383 4.157806 2.082975 11 C 6.378304 3.535536 5.346903 4.039206 1.349082 12 C 3.975642 2.968968 5.841285 2.422960 1.446383 13 C 3.998449 2.872323 4.883981 1.410457 2.494001 14 C 2.847416 3.031320 5.875348 2.443513 3.838231 15 C 3.770990 3.900836 5.603785 2.923894 5.037599 16 C 1.742219 4.198043 7.176524 2.965528 4.310333 17 C 1.712189 6.240928 9.545050 5.013863 5.955874 18 C 2.547234 6.297753 8.828642 4.127720 5.474146 19 C 8.184275 11.547702 12.397422 8.052472 9.463247 20 C 3.979805 7.589086 9.558735 4.816765 6.255054 21 C 4.688132 8.693961 10.936818 6.170270 7.317917 22 C 6.063126 9.923044 11.754560 7.057419 8.255892 23 C 6.765527 10.190731 11.345089 6.842945 8.281366 24 C 6.302532 9.271869 10.023812 5.653110 7.360252 25 C 4.990850 7.945883 9.061538 4.506857 6.295991 26 C 5.217147 2.375009 3.628883 2.354025 2.887321 27 C 6.399531 3.626096 2.350968 2.643246 3.583854 28 C 7.560821 4.079676 1.348295 4.028675 4.537006 29 C 7.786937 3.621211 2.355141 4.943118 4.928027 30 C 6.853374 2.349111 3.612330 4.794118 4.440750 31 C 5.531168 1.359860 4.068590 3.681320 3.434831 32 H 8.234787 6.448097 6.081947 4.841821 3.124631 33 H 6.354998 2.884849 5.508452 4.575529 2.133917 34 H 4.155864 4.774611 5.736969 0.974489 3.390868 35 H 2.828297 2.307207 6.189233 3.360244 4.054111 36 H 2.443677 7.129408 10.621174 6.074872 6.856361 37 H 4.402378 8.711472 11.464578 6.689300 7.586068 38 H 6.754871 10.791443 12.813115 8.092447 9.135272 39 H 7.132697 9.711237 9.866573 5.817793 7.661041 40 H 4.942954 7.317313 8.031839 3.610280 5.722878 41 H 6.562347 4.515548 2.590039 2.247920 3.799846 42 H 8.819578 4.509195 2.598078 5.986793 5.885994 43 H 7.281011 2.561194 4.511864 5.763078 5.132911 44 H 3.790254 2.341339 6.314979 3.364979 2.059886 45 H 3.557505 3.913458 6.706119 2.627637 2.063853 46 H 4.265471 4.737536 5.525061 2.585437 5.207119 47 H 3.565247 4.480903 6.564871 3.919569 5.948514 48 H 4.660236 3.606543 4.852147 3.296914 5.194145 6 7 8 9 10 6 N 0.000000 7 N 2.276585 0.000000 8 N 4.789465 6.685732 0.000000 9 N 9.764055 12.008425 7.639092 0.000000 10 C 1.326666 1.359447 6.098374 10.797578 0.000000 11 C 2.214485 1.323465 5.794528 11.782721 2.084083 12 C 2.449760 3.603090 3.348548 10.035598 3.476820 13 C 3.226893 4.399231 2.987472 10.053299 4.226632 14 C 4.648631 5.840048 2.474351 10.057880 5.721717 15 C 5.704269 6.873051 3.145742 10.341894 6.721635 16 C 4.926510 6.485132 1.307360 8.900907 6.160769 17 C 6.373308 8.130243 2.311285 7.768353 7.660453 18 C 5.654109 7.624348 1.379034 6.869207 6.977692 19 C 8.820045 11.080213 6.480360 1.176353 9.913068 20 C 6.131642 8.282598 2.457991 5.405705 7.435656 21 C 7.170975 9.303504 3.740416 4.841614 8.443331 22 C 7.917801 10.119724 4.881520 3.521025 9.136845 23 C 7.763041 10.026884 5.088827 2.600072 8.933247 24 C 6.813240 9.087764 4.239179 3.521172 7.985962 25 C 5.936541 8.175801 2.855670 4.842948 7.189956 26 C 3.718749 4.148892 4.445346 11.408786 4.315705 27 C 4.021582 4.349848 5.221686 11.625880 4.401652 28 C 5.010425 4.763976 6.570661 12.954162 5.082545 29 C 5.666614 5.003671 7.235130 14.018709 5.643103 30 C 5.451672 4.817814 6.701782 13.848670 5.568897 31 C 4.539023 4.387448 5.369366 12.607586 4.936091 32 H 2.100617 2.149230 6.800953 10.757198 1.081510 33 H 3.241333 2.154377 6.166401 12.583854 3.146394 34 H 3.408010 5.302958 1.990210 8.226865 4.625641 35 H 5.097875 5.947660 3.324694 10.958760 6.059471 36 H 7.253222 8.996536 3.354943 7.724225 8.524008 37 H 7.588066 9.607998 4.089843 5.644791 8.854934 38 H 8.806293 10.973802 5.844014 3.501643 10.000903 39 H 6.981555 9.237660 4.874790 3.502291 8.070273 40 H 5.365875 7.565595 2.495912 5.656994 6.600861 41 H 3.894115 4.631352 4.980235 10.847442 4.366300 42 H 6.580744 5.680611 8.309761 15.031158 6.410566 43 H 6.240894 5.378247 7.455405 14.742699 6.289234 44 H 3.293586 3.930016 3.893861 10.816983 4.121818 45 H 2.612432 4.224363 2.744726 9.085856 3.823443 46 H 5.621715 7.016784 2.953999 9.605841 6.673663 47 H 6.661202 7.851836 3.447366 10.515023 7.720868 48 H 5.932455 6.785188 4.154755 11.301580 6.788130 11 12 13 14 15 11 C 0.000000 12 C 2.516152 0.000000 13 C 3.407277 1.550724 0.000000 14 C 4.721583 2.537073 1.563268 0.000000 15 C 5.851127 3.902388 2.549693 1.528185 0.000000 16 C 5.411906 2.920042 2.515251 1.500215 2.483864 17 C 7.126704 4.676847 4.789548 3.907587 4.701468 18 C 6.754098 4.318304 4.268046 3.664167 4.342410 19 C 10.778541 8.942364 8.954980 8.913281 9.229461 20 C 7.589567 5.314639 5.292333 4.924380 5.457417 21 C 8.631111 6.409626 6.567520 6.147490 6.738930 22 C 9.580075 7.490007 7.635961 7.344224 7.850602 23 C 9.615705 7.652390 7.656861 7.541117 7.907910 24 C 8.694702 6.764649 6.598690 6.587282 6.853519 25 C 7.642112 5.549201 5.332609 5.223811 5.550834 26 C 3.228285 2.517869 1.519739 2.533994 3.010564 27 C 3.806712 3.594130 2.533385 3.615367 3.659302 28 C 4.377781 4.729613 3.805713 4.765021 4.672365 29 C 4.488860 5.081863 4.348671 5.127239 5.141996 30 C 3.997522 4.383949 3.844152 4.431856 4.703292 31 C 3.335269 3.096792 2.555392 3.135304 3.674155 32 H 3.128213 4.465996 5.131670 6.640327 7.562342 33 H 1.081918 2.836011 3.653906 4.745759 5.875447 34 H 4.617689 2.645635 1.926237 2.488895 3.037842 35 H 4.711511 2.755937 2.164349 1.094262 2.151100 36 H 8.002914 5.616352 5.841218 4.943720 5.712300 37 H 8.849208 6.597563 6.876099 6.320595 7.013378 38 H 10.438357 8.376151 8.610957 8.279144 8.824206 39 H 8.961931 7.200825 6.926667 7.060032 7.200930 40 H 7.044585 5.013495 4.582119 4.590930 4.792770 41 H 4.259459 3.844249 2.731586 3.854159 3.784243 42 H 5.305726 6.128905 5.432126 6.178334 6.110152 43 H 4.534743 5.057071 4.691904 5.111713 5.433661 44 H 2.668090 1.091915 2.190417 2.713624 4.164121 45 H 3.300355 1.092451 2.172561 2.821112 4.210725 46 H 6.137104 4.195428 2.778111 2.165443 1.092598 47 H 6.768787 4.701019 3.505403 2.169911 1.092201 48 H 5.791941 4.235810 2.808237 2.170128 1.093046 16 17 18 19 20 16 C 0.000000 17 C 2.429507 0.000000 18 C 2.226757 1.375374 0.000000 19 C 7.733974 6.605790 5.692856 0.000000 20 C 3.590334 2.532456 1.463553 4.229353 0.000000 21 C 4.723009 3.010235 2.498919 3.714204 1.404353 22 C 5.977591 4.391449 3.769226 2.450813 2.425962 23 C 6.326347 5.207020 4.269141 1.423719 2.805633 24 C 5.537414 4.951826 3.761014 2.450534 2.426255 25 C 4.153669 3.776115 2.485110 3.715178 1.403709 26 C 3.854631 6.214198 5.755446 10.337212 6.779426 27 C 4.877014 7.235677 6.581532 10.618485 7.421177 28 C 6.129391 8.522800 7.932778 11.965449 8.802426 29 C 6.572540 8.959295 8.561442 12.990113 9.578774 30 C 5.858107 8.163547 7.950899 12.770469 9.098468 31 C 4.512269 6.796811 6.590382 11.510095 7.758808 32 H 7.011930 8.407223 7.625325 9.958316 7.909019 33 H 5.562447 7.325993 7.128457 11.543144 8.114549 34 H 2.481476 4.239370 3.233759 7.154967 3.845993 35 H 2.115195 4.248425 4.326923 9.800149 5.695717 36 H 3.488271 1.080459 2.219163 6.601967 2.938433 37 H 4.833698 2.704874 2.726239 4.579905 2.163743 38 H 6.867238 5.048172 4.643240 2.673870 3.409270 39 H 6.178191 5.896300 4.631346 2.673815 3.409653 40 H 3.771026 4.056277 2.687077 4.590029 2.152393 41 H 4.907290 7.161236 6.326912 9.883942 6.983326 42 H 7.637348 10.026370 9.639755 14.017182 10.652680 43 H 6.498935 8.708130 8.640227 13.646473 9.860072 44 H 3.149950 4.784097 4.736169 9.701298 5.889099 45 H 2.612252 3.908777 3.488794 7.987751 4.389366 46 H 2.768107 4.828820 4.180813 8.531165 5.057892 47 H 2.707277 4.544099 4.404215 9.395066 5.565192 48 H 3.437388 5.731518 5.397462 10.205843 6.504687 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789060 2.428040 1.403280 0.000000 25 C 2.415016 2.789317 2.413185 1.384831 0.000000 26 C 8.075685 9.124562 9.075179 7.946829 6.723626 27 C 8.776533 9.697050 9.451716 8.210120 7.108642 28 C 10.158074 11.082670 10.819276 9.559683 8.479636 29 C 10.894379 11.917226 11.782363 10.581005 9.421802 30 C 10.346787 11.465394 11.491414 10.386120 9.142318 31 C 8.984866 10.123755 10.205433 9.149050 7.875817 32 H 8.871802 9.424849 9.101870 8.162923 7.526202 33 H 9.144223 10.187285 10.322755 9.425911 8.292142 34 H 5.206121 6.092204 5.911143 4.756843 3.562032 35 H 6.809775 8.078566 8.404534 7.536440 6.159240 36 H 2.898444 4.226982 5.275278 5.303238 4.311961 37 H 1.085376 2.131218 3.391027 3.874338 3.404063 38 H 2.146023 1.084665 2.159620 3.410365 3.873966 39 H 3.873866 3.410644 2.158440 1.084817 2.147423 40 H 3.397153 3.873822 3.396818 2.142176 1.084530 41 H 8.358794 9.165935 8.787551 7.491108 6.489441 42 H 11.973744 12.987711 12.827225 11.606962 10.467873 43 H 11.058289 12.228188 12.339567 11.283598 10.008840 44 H 6.884112 8.057514 8.373335 7.580940 6.322218 45 H 5.407426 6.472910 6.694491 5.905078 4.716571 46 H 6.401586 7.383913 7.272747 6.126385 4.905632 47 H 6.740473 7.890631 8.061108 7.113571 5.815071 48 H 7.804970 8.902584 8.907271 7.797889 6.522794 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408518 1.386528 0.000000 29 C 2.829155 2.432051 1.386579 0.000000 30 C 2.446486 2.789052 2.382172 1.390814 0.000000 31 C 1.395424 2.379634 2.720329 2.394544 1.385333 32 H 5.223902 5.110738 5.722179 6.385598 6.469998 33 H 3.260287 4.021851 4.408650 4.189371 3.447903 34 H 3.190186 3.604979 4.990761 5.875036 5.632271 35 H 2.737169 4.007046 4.958749 5.019607 4.076452 36 H 7.258622 8.306073 9.586412 9.986979 9.142011 37 H 8.387843 9.225803 10.589911 11.211240 10.541172 38 H 10.113412 10.731469 12.117962 12.921209 12.422269 39 H 8.163473 8.243840 9.545200 10.661363 10.607052 40 H 5.880765 6.148465 7.502486 8.498990 8.313937 41 H 2.149388 1.082537 2.147428 3.406413 3.871458 42 H 3.912672 3.407869 2.149001 1.083724 2.163955 43 H 3.413134 3.872429 3.379948 2.164007 1.083939 44 H 2.850856 4.123128 5.085880 5.148562 4.194691 45 H 3.455180 4.438160 5.669599 6.125710 5.456114 46 H 3.359250 3.684889 4.792710 5.524086 5.314614 47 H 4.011309 4.712121 5.639977 5.990658 5.459145 48 H 2.670991 3.154355 3.920575 4.283773 3.938420 31 32 33 34 35 31 C 0.000000 32 H 5.919712 0.000000 33 H 2.906610 4.162418 0.000000 34 H 4.430022 5.260551 5.177250 0.000000 35 H 2.812884 7.058032 4.491879 3.499889 0.000000 36 H 7.778759 9.246694 8.180135 5.279953 5.188562 37 H 9.160917 9.358395 9.265183 5.755708 6.831165 38 H 11.066346 10.271490 11.027899 7.129156 8.952313 39 H 9.442913 8.136895 9.756076 5.014315 8.070549 40 H 7.102956 6.955830 7.702519 2.716736 5.607875 41 H 3.369189 4.918914 4.698231 3.168013 4.492174 42 H 3.388579 7.077280 4.951989 6.928835 6.025153 43 H 2.136646 7.212351 3.772218 6.553380 4.555925 44 H 2.925240 5.169733 2.577930 3.578995 2.484499 45 H 4.140839 4.690002 3.742137 2.446743 3.201330 46 H 4.320637 7.401167 6.338594 2.595277 3.060871 47 H 4.474344 8.579616 6.714992 3.866642 2.512160 48 H 3.147472 7.638906 5.714898 3.689884 2.476143 36 37 38 39 40 36 H 0.000000 37 H 2.232422 0.000000 38 H 4.672750 2.455165 0.000000 39 H 6.326128 4.959123 4.305897 0.000000 40 H 4.797706 4.301080 4.958479 2.472263 0.000000 41 H 8.236868 8.919192 10.223235 7.419944 5.478805 42 H 11.049507 12.293931 13.996272 11.648777 9.526874 43 H 9.632929 11.167673 13.151839 11.558863 9.226567 44 H 5.643282 6.909595 8.880154 8.103653 5.868172 45 H 4.801569 5.593911 7.331844 6.428012 4.334789 46 H 5.853603 6.833182 8.402670 6.360920 4.047032 47 H 5.453068 6.915416 8.808335 7.542399 5.184652 48 H 6.739616 8.084737 9.888533 8.065553 5.693249 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954926 2.522357 0.000000 44 H 4.592398 6.154349 4.658827 0.000000 45 H 4.486230 7.182702 6.125196 1.771585 0.000000 46 H 3.492147 6.485946 6.162319 4.698694 4.368516 47 H 4.858611 6.908913 6.060325 4.818539 4.897945 48 H 3.474931 5.185206 4.664840 4.424710 4.776451 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772243 1.770153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404056 0.0701180 0.0646192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8951069876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000484 -0.000261 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2589 2473. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980837 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004775 -0.000024430 0.000015672 2 9 0.000012182 0.000020616 0.000012597 3 9 -0.000003046 0.000000575 -0.000000311 4 8 -0.000066448 -0.000064594 0.000107508 5 7 -0.000128390 0.000160975 0.000045465 6 7 0.000033633 -0.000067067 -0.000122324 7 7 0.000001928 -0.000008802 -0.000008209 8 7 0.000010656 0.000016626 -0.000000295 9 7 -0.010044869 0.006892774 -0.009599260 10 6 0.000002467 -0.000009631 -0.000016769 11 6 -0.000019022 0.000039048 0.000038415 12 6 -0.000007315 -0.000041103 -0.000047868 13 6 0.000026271 -0.000012964 -0.000002348 14 6 -0.000047154 0.000023825 -0.000112600 15 6 -0.000009434 -0.000006744 0.000008761 16 6 0.000013126 0.000011043 0.000013491 17 6 -0.000016231 0.000004267 0.000000286 18 6 0.000025681 -0.000011237 0.000002671 19 6 0.009778647 -0.006705512 0.009335680 20 6 -0.000041596 0.000027794 -0.000037393 21 6 0.000031905 -0.000031890 0.000075558 22 6 -0.000193014 0.000077988 0.000065304 23 6 0.000336276 -0.000229903 0.000323219 24 6 0.000043200 0.000030427 -0.000218890 25 6 0.000073994 -0.000038164 0.000022996 26 6 0.000152352 0.000029853 0.000023267 27 6 -0.000040763 -0.000064162 -0.000024385 28 6 -0.000004339 -0.000003169 -0.000002134 29 6 -0.000004149 -0.000002730 -0.000000817 30 6 -0.000005906 -0.000003509 -0.000000525 31 6 0.000023005 0.000030835 0.000008621 32 1 -0.000000616 0.000001420 0.000000005 33 1 -0.000006117 0.000000423 0.000009737 34 1 0.000003494 0.000006141 -0.000001853 35 1 0.000009013 0.000011525 -0.000008974 36 1 0.000000613 0.000002571 0.000003155 37 1 0.000009845 -0.000004513 0.000007152 38 1 0.000004007 0.000002005 -0.000007773 39 1 -0.000005842 0.000002566 -0.000000251 40 1 0.000007133 -0.000004016 0.000004199 41 1 0.000001087 0.000004032 0.000000060 42 1 -0.000004313 -0.000001648 -0.000000726 43 1 -0.000001258 0.000001768 0.000001605 44 1 -0.000084502 -0.000131477 0.000070009 45 1 0.000141851 0.000067903 0.000013180 46 1 -0.000003626 -0.000002312 0.000003642 47 1 -0.000002570 0.000001844 -0.000001161 48 1 0.000002933 0.000000733 0.000002617 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044869 RMS 0.001804480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015511025 RMS 0.000962942 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 Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317531 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56976 0.00000 0.00000 0.00001 0.00001 2.56977 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66538 0.00000 0.00000 0.00001 0.00001 2.66538 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84150 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54939 0.00000 0.00000 0.00000 0.00000 2.54940 R9 2.73327 -0.00000 0.00000 -0.00001 -0.00001 2.73326 R10 2.50703 0.00000 0.00000 0.00000 0.00000 2.50704 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50099 -0.00000 0.00000 -0.00000 -0.00000 2.50098 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93044 0.00000 0.00000 0.00001 0.00001 2.93045 R19 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95415 0.00000 0.00000 0.00001 0.00001 2.95416 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88785 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83499 -0.00000 0.00000 -0.00000 -0.00000 2.83499 R25 2.06786 0.00000 0.00000 0.00001 0.00001 2.06786 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59911 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63697 -0.00000 0.00000 -0.00001 -0.00001 2.63696 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R48 2.62826 -0.00000 0.00000 -0.00000 -0.00000 2.62826 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61790 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A3 1.91522 0.00000 0.00000 0.00001 0.00001 1.91523 A4 2.12344 0.00001 0.00000 0.00003 0.00003 2.12347 A5 2.23934 -0.00001 0.00000 -0.00005 -0.00005 2.23929 A6 1.77545 -0.00000 0.00000 -0.00001 -0.00001 1.77545 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02257 0.00000 0.00000 0.00000 0.00000 2.02257 A10 2.11385 -0.00000 0.00000 -0.00000 -0.00000 2.11385 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13582 -0.00001 0.00000 -0.00002 -0.00002 2.13580 A14 2.21472 0.00001 0.00000 0.00002 0.00002 2.21475 A15 1.96509 0.00001 0.00000 0.00002 0.00002 1.96511 A16 1.87922 -0.00001 0.00000 -0.00004 -0.00004 1.87918 A17 1.88411 0.00001 0.00000 0.00005 0.00005 1.88416 A18 1.93330 0.00000 0.00000 0.00001 0.00001 1.93330 A19 1.90827 -0.00001 0.00000 -0.00002 -0.00002 1.90824 A20 1.89182 -0.00000 0.00000 -0.00001 -0.00001 1.89181 A21 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A22 1.92694 0.00000 0.00000 0.00001 0.00001 1.92696 A23 1.86483 -0.00000 0.00000 -0.00000 -0.00000 1.86482 A24 1.90453 -0.00001 0.00000 -0.00002 -0.00002 1.90450 A25 1.92285 0.00002 0.00000 0.00005 0.00005 1.92291 A26 1.92942 -0.00001 0.00000 -0.00003 -0.00003 1.92939 A27 1.93945 0.00000 0.00000 0.00001 0.00001 1.93946 A28 1.92618 0.00000 0.00000 0.00001 0.00001 1.92619 A29 1.88065 -0.00001 0.00000 -0.00002 -0.00002 1.88063 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90419 0.00000 0.00000 0.00001 0.00001 1.90419 A32 1.88861 -0.00000 0.00000 -0.00000 -0.00000 1.88861 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89363 -0.00000 0.00000 -0.00000 -0.00000 1.89362 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88846 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98744 0.00000 0.00000 0.00002 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Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031971 0.000006 NO RMS Displacement 0.003175 0.000004 NO Predicted change in Energy=-8.150410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897131 8.113399 6.742045 2 9 0 -1.859401 10.902325 2.954452 3 9 0 2.407180 9.386467 -0.038974 4 8 0 1.165599 8.350424 4.471839 5 7 0 1.093066 11.274028 4.967873 6 7 0 2.344726 11.033644 5.438660 7 7 0 2.315944 12.903186 4.139876 8 7 0 -0.468420 7.311899 6.524968 9 7 0 3.567331 3.991874 12.059830 10 6 0 3.028704 12.041527 4.912931 11 6 0 1.101503 12.380131 4.195545 12 6 0 0.004788 10.349484 5.197812 13 6 0 0.028638 9.146194 4.219913 14 6 0 -1.276732 8.307022 4.408675 15 6 0 -1.281081 7.082291 3.494695 16 6 0 -1.423628 7.885233 5.840861 17 6 0 -2.154416 7.389089 8.104107 18 6 0 -0.859391 7.026188 7.816179 19 6 0 2.822596 4.502688 11.348004 20 6 0 0.082333 6.381485 8.732311 21 6 0 -0.222260 6.218997 10.093674 22 6 0 0.669253 5.603695 10.953975 23 6 0 1.900797 5.134681 10.467207 24 6 0 2.218290 5.294204 9.109375 25 6 0 1.316731 5.910385 8.257957 26 6 0 0.144007 9.637894 2.786552 27 6 0 1.236210 9.275003 1.996573 28 6 0 1.341220 9.754759 0.699936 29 6 0 0.394858 10.597380 0.136916 30 6 0 -0.695577 10.971280 0.915063 31 6 0 -0.798222 10.490748 2.210321 32 1 0 4.086247 12.160107 5.105821 33 1 0 0.207628 12.761436 3.720004 34 1 0 1.003002 7.902552 5.321890 35 1 0 -2.125570 8.948224 4.152258 36 1 0 -2.707004 7.258391 9.023325 37 1 0 -1.163658 6.586599 10.489474 38 1 0 0.424217 5.485635 12.003969 39 1 0 3.168610 4.932094 8.731794 40 1 0 1.560095 6.028090 7.207666 41 1 0 1.998294 8.621423 2.401478 42 1 0 0.512252 10.952148 -0.880343 43 1 0 -1.463281 11.633762 0.532087 44 1 0 -0.929297 10.906968 5.103089 45 1 0 0.085124 9.983292 6.223920 46 1 0 -0.411584 6.453049 3.699141 47 1 0 -2.183674 6.487357 3.650525 48 1 0 -1.248273 7.384281 2.444708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816727 0.000000 3 F 8.702795 5.427903 0.000000 4 O 4.660021 4.238548 4.791904 0.000000 5 N 5.390635 3.592923 5.509836 2.966273 0.000000 6 N 6.140335 4.885000 5.720276 3.086220 1.358704 7 N 7.542513 4.779350 5.462455 4.707562 2.198901 8 N 2.566741 5.251149 7.460445 2.822036 4.534452 9 N 9.330330 12.653523 13.297693 9.074297 10.461721 10 C 7.341075 5.387671 5.653052 4.158121 2.082971 11 C 6.377989 3.534286 5.347706 4.039677 1.349083 12 C 3.975659 2.968754 5.841473 2.422965 1.446376 13 C 3.998492 2.872295 4.883985 1.410460 2.494019 14 C 2.847420 3.031479 5.875201 2.443533 3.838199 15 C 3.770953 3.901151 5.603509 2.923904 5.037608 16 C 1.742241 4.198107 7.176437 2.965590 4.310429 17 C 1.712151 6.240898 9.545022 5.013984 5.956078 18 C 2.547190 6.297686 8.828637 4.127808 5.474403 19 C 8.183359 11.546782 12.397061 8.051854 9.463001 20 C 3.979684 7.588938 9.558779 4.816825 6.255362 21 C 4.687975 8.693807 10.936973 6.170426 7.318283 22 C 6.062843 9.922799 11.754773 7.057547 8.256253 23 C 6.765331 10.190500 11.345217 6.842949 8.281708 24 C 6.302352 9.271552 10.023701 5.652909 7.360466 25 C 4.990781 7.945719 9.061528 4.506808 6.296296 26 C 5.217138 2.374999 3.628879 2.354022 2.887180 27 C 6.399480 3.626089 2.350966 2.643251 3.584023 28 C 7.560739 4.079672 1.348294 4.028679 4.537075 29 C 7.786853 3.621213 2.355140 4.943118 4.927829 30 C 6.853324 2.349116 3.612328 4.794113 4.440290 31 C 5.531160 1.359863 4.068582 3.681310 3.434326 32 H 8.235329 6.446793 6.081221 4.842087 3.124627 33 H 6.354252 2.883570 5.509841 4.576024 2.133908 34 H 4.156000 4.774594 5.736949 0.974481 3.391208 35 H 2.828292 2.307401 6.189047 3.360251 4.053913 36 H 2.443650 7.129369 10.621151 6.074999 6.856571 37 H 4.402189 8.711263 11.464657 6.689428 7.586361 38 H 6.754579 10.791163 12.813318 8.092567 9.135618 39 H 7.132532 9.710934 9.866488 5.817581 7.661274 40 H 4.942892 7.317169 8.031815 3.610210 5.723169 41 H 6.562301 4.515540 2.590036 2.247936 3.800281 42 H 8.819478 4.509199 2.598078 5.986793 5.885795 43 H 7.280966 2.561203 4.511864 5.763069 5.132301 44 H 3.789799 2.341316 6.315442 3.364964 2.059848 45 H 3.557921 3.913467 6.706115 2.627446 2.063880 46 H 4.265440 4.737805 5.524842 2.585459 5.207255 47 H 3.565183 4.481251 6.564540 3.919592 5.948500 48 H 4.660199 3.606931 4.851779 3.296888 5.194070 6 7 8 9 10 6 N 0.000000 7 N 2.276589 0.000000 8 N 4.790119 6.686093 0.000000 9 N 9.742750 11.987623 7.612132 0.000000 10 C 1.326667 1.359447 6.099010 10.777996 0.000000 11 C 2.214490 1.323463 5.794639 11.759682 2.084082 12 C 2.449774 3.603064 3.348461 10.009905 3.476814 13 C 3.226775 4.399223 2.987471 10.027645 4.226538 14 C 4.648687 5.839889 2.474335 10.031232 5.721677 15 C 5.704268 6.872967 3.145742 10.315974 6.721582 16 C 4.926942 6.485184 1.307339 8.873752 6.161096 17 C 6.374141 8.130469 2.311325 7.741266 7.661170 18 C 5.654969 7.624767 1.379027 6.841892 6.978522 19 C 8.820550 11.080712 6.479516 1.149894 9.913967 20 C 6.132629 8.283240 2.457918 5.378460 7.436723 21 C 7.172127 9.304224 3.740414 4.815271 8.444568 22 C 7.918981 10.120579 4.881431 3.495673 9.138212 23 C 7.764092 10.027818 5.088685 2.572895 8.934577 24 C 6.814052 9.088568 4.238947 3.495877 7.987070 25 C 5.937423 8.176569 2.855566 4.816650 7.191033 26 C 3.718193 4.148606 4.445342 11.383776 4.315138 27 C 4.021143 4.350091 5.221676 11.602358 4.401345 28 C 5.009798 4.764018 6.570644 12.931110 5.081952 29 C 5.665757 5.003099 7.235111 13.994755 5.642077 30 C 5.450712 4.816736 6.701768 13.823542 5.567643 31 C 4.538175 4.386465 5.369360 12.581980 4.935016 32 H 2.100617 2.149229 6.801771 10.739997 1.081510 33 H 3.241332 2.154387 6.166224 12.559678 3.146397 34 H 3.408460 5.303520 1.990314 8.201769 4.626212 35 H 5.097779 5.947178 3.324673 10.931798 6.059182 36 H 7.254125 8.996766 3.354983 7.697907 8.524792 37 H 7.589183 9.608554 4.089832 5.619685 8.856070 38 H 8.807500 10.974637 5.843928 3.480460 10.002295 39 H 6.982294 9.238564 4.874582 3.481208 8.071389 40 H 5.366619 7.566346 2.495820 5.631932 6.601822 41 H 3.894008 4.632108 4.980230 10.824895 4.366492 42 H 6.579848 5.680005 8.309739 15.007565 6.409470 43 H 6.239833 5.376813 7.455391 14.717145 6.287766 44 H 3.293612 3.929919 3.893413 10.790478 4.121791 45 H 2.612599 4.224403 2.744701 9.059840 3.823570 46 H 5.621835 7.016975 2.954006 9.580723 6.673827 47 H 6.661273 7.851681 3.447373 10.488941 7.720839 48 H 5.932220 6.784950 4.154747 11.276037 6.787827 11 12 13 14 15 11 C 0.000000 12 C 2.516118 0.000000 13 C 3.407342 1.550729 0.000000 14 C 4.721403 2.537061 1.563275 0.000000 15 C 5.851069 3.902386 2.549706 1.528184 0.000000 16 C 5.411790 2.920003 2.515268 1.500214 2.483854 17 C 7.126596 4.676821 4.789583 3.907576 4.701438 18 C 6.754170 4.318211 4.268038 3.664123 4.342373 19 C 10.778402 8.941472 8.954219 8.912448 9.228704 20 C 7.589776 5.314481 5.292281 4.924284 5.457348 21 C 8.631329 6.409519 6.567534 6.147436 6.738910 22 C 9.580360 7.489823 7.635921 7.344099 7.850536 23 C 9.616088 7.652159 7.656755 7.540971 7.907810 24 C 8.695016 6.764301 6.598428 6.587020 6.853284 25 C 7.642456 5.548989 5.332490 5.223686 5.550735 26 C 3.228300 2.517919 1.519737 2.533969 3.010556 27 C 3.807289 3.594279 2.533390 3.615260 3.659113 28 C 4.378279 4.729761 3.805715 4.764909 4.672176 29 C 4.488877 5.081956 4.348669 5.127170 5.141916 30 C 3.996989 4.383957 3.844146 4.431854 4.703355 31 C 3.334642 3.096753 2.555383 3.135345 3.674282 32 H 3.128211 4.465996 5.131539 6.640317 7.562285 33 H 1.081918 2.835943 3.654028 4.745461 5.875348 34 H 4.618124 2.645620 1.926236 2.488924 3.037845 35 H 4.711036 2.755927 2.164342 1.094264 2.151106 36 H 8.002775 5.616335 5.841259 4.943714 5.712270 37 H 8.849266 6.597443 6.876081 6.320503 7.013304 38 H 10.438596 8.375961 8.610906 8.279006 8.824121 39 H 8.962351 7.200480 6.926409 7.059785 7.200716 40 H 7.044970 5.013277 4.581987 4.590803 4.792680 41 H 4.260375 3.844443 2.731599 3.854021 3.783960 42 H 5.305751 6.129004 5.432124 6.178258 6.110057 43 H 4.533884 5.057033 4.691894 5.111744 5.433795 44 H 2.667958 1.091914 2.190425 2.713419 4.163993 45 H 3.300329 1.092450 2.172548 2.821284 4.210819 46 H 6.137276 4.195425 2.778135 2.165441 1.092598 47 H 6.768620 4.701009 3.505416 2.169911 1.092201 48 H 5.791839 4.235820 2.808236 2.170121 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.429504 0.000000 18 C 2.226703 1.375387 0.000000 19 C 7.733088 6.604910 5.692000 0.000000 20 C 3.590217 2.532381 1.463483 4.228566 0.000000 21 C 4.722928 3.010103 2.498895 3.713517 1.404453 22 C 5.977416 4.391183 3.769085 2.450380 2.425948 23 C 6.326169 5.206856 4.269002 1.423001 2.805565 24 C 5.537164 4.951734 3.760883 2.450131 2.426246 25 C 4.153546 3.776122 2.485093 3.714516 1.403811 26 C 3.854621 6.214198 5.755429 10.336520 6.779384 27 C 4.876962 7.235675 6.581530 10.617951 7.421189 28 C 6.129326 8.522771 7.932762 11.964953 8.802433 29 C 6.572490 8.959244 8.561404 12.989522 9.578740 30 C 5.858091 8.163495 7.950848 12.769749 9.098391 31 C 4.512279 6.796783 6.590339 11.509319 7.758722 32 H 7.012386 8.408222 7.626434 9.959806 7.910450 33 H 5.562049 7.325416 7.128131 11.542589 8.114351 34 H 2.481565 4.239536 3.233883 7.154303 3.846069 35 H 2.115195 4.248393 4.326864 9.799280 5.695600 36 H 3.488275 1.080462 2.219188 6.601099 2.938376 37 H 4.833595 2.704731 2.726228 4.579299 2.163836 38 H 6.867059 5.047912 4.643117 2.673705 3.409279 39 H 6.177959 5.896221 4.631239 2.673699 3.409669 40 H 3.770907 4.056294 2.687080 4.589461 2.152489 41 H 4.907227 7.161258 6.326936 9.883510 6.983385 42 H 7.637290 10.026308 9.639713 14.016622 10.652648 43 H 6.498932 8.708065 8.640163 13.645696 9.859969 44 H 3.149532 4.783565 4.735631 9.700024 5.888517 45 H 2.612455 3.909032 3.488820 7.986677 4.389196 46 H 2.768095 4.828806 4.180793 8.530471 5.057853 47 H 2.707267 4.544048 4.404173 9.394297 5.565118 48 H 3.437376 5.731484 5.397422 10.205108 6.504618 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789331 2.428549 1.403551 0.000000 25 C 2.415283 2.789588 2.413221 1.384702 0.000000 26 C 8.075706 9.124552 9.075114 7.946596 6.723532 27 C 8.776637 9.697165 9.451750 8.209945 7.108591 28 C 10.158169 11.082789 10.819327 9.559523 8.479593 29 C 10.894407 11.917254 11.782353 10.580813 9.421734 30 C 10.346744 11.465317 11.491322 10.385883 9.142217 31 C 8.984811 10.123648 10.205308 9.148790 7.875700 32 H 8.873482 9.426733 9.103694 8.164455 7.527629 33 H 9.143959 10.187085 10.322740 9.425903 8.292167 34 H 5.206299 6.092333 5.911128 4.756622 3.561972 35 H 6.809676 8.078382 8.404363 7.536178 6.159112 36 H 2.898265 4.226646 5.275108 5.303203 4.312001 37 H 1.085366 2.131062 3.391083 3.874601 3.404300 38 H 2.145922 1.084651 2.159883 3.410867 3.874222 39 H 3.874124 3.411147 2.158715 1.084804 2.147331 40 H 3.397392 3.874086 3.396890 2.142033 1.084523 41 H 8.358970 9.166146 8.787653 7.490972 6.489422 42 H 11.973775 12.987752 12.827232 11.606781 10.467812 43 H 11.058198 12.228048 12.339436 11.283343 10.008725 44 H 6.883524 8.056856 8.372722 7.580287 6.321683 45 H 5.407347 6.472673 6.694115 5.904557 4.716220 46 H 6.401615 7.383917 7.272683 6.126157 4.905544 47 H 6.740425 7.890528 8.061004 7.113364 5.814994 48 H 7.804951 8.902529 8.907178 7.797645 6.522689 26 27 28 29 30 26 C 0.000000 27 C 1.395946 0.000000 28 C 2.408515 1.386529 0.000000 29 C 2.829154 2.432052 1.386579 0.000000 30 C 2.446485 2.789054 2.382172 1.390814 0.000000 31 C 1.395420 2.379630 2.720323 2.394539 1.385331 32 H 5.223200 5.110182 5.721249 6.384237 6.468509 33 H 3.260659 4.022862 4.409756 4.190073 3.447917 34 H 3.190176 3.604961 4.990744 5.875023 5.632263 35 H 2.737111 4.006910 4.958595 5.019486 4.076404 36 H 7.258625 8.306077 9.586386 9.986924 9.141952 37 H 8.387812 9.225847 10.589935 11.211190 10.541056 38 H 10.113385 10.731571 12.118065 12.921213 12.422161 39 H 8.163252 8.243678 9.545062 10.661196 10.606837 40 H 5.880667 6.148402 7.502435 8.498923 8.313846 41 H 2.149389 1.082537 2.147428 3.406414 3.871459 42 H 3.912671 3.407870 2.149002 1.083724 2.163955 43 H 3.413133 3.872430 3.379948 2.164008 1.083938 44 H 2.851118 4.123491 5.086314 5.148991 4.195036 45 H 3.455179 4.438146 5.669604 6.125737 5.456150 46 H 3.359277 3.684751 4.792583 5.524063 5.314711 47 H 4.011288 4.711914 5.639749 5.990539 5.459189 48 H 2.670968 3.154094 3.920315 4.283665 3.938508 31 32 33 34 35 31 C 0.000000 32 H 5.918506 0.000000 33 H 2.906355 4.162424 0.000000 34 H 4.430014 5.261165 5.177588 0.000000 35 H 2.812890 7.057771 4.491241 3.499918 0.000000 36 H 7.778728 9.247805 8.179474 5.280124 5.188535 37 H 9.160802 9.359979 9.264706 5.755873 6.831021 38 H 11.066212 10.273436 11.027614 7.129282 8.952111 39 H 9.442669 8.138421 9.756232 5.014073 8.070303 40 H 7.102847 6.957070 7.702656 2.716636 5.607747 41 H 3.369186 4.918872 4.699436 3.167994 4.492024 42 H 3.388575 7.075787 4.952728 6.928822 6.025022 43 H 2.136646 7.210641 3.771790 6.553372 4.555917 44 H 2.925496 5.169724 2.577708 3.578850 2.484316 45 H 4.140867 4.690165 3.742017 2.446556 3.201611 46 H 4.320774 7.401334 6.338739 2.595270 3.060876 47 H 4.474461 8.579620 6.714702 3.866670 2.512166 48 H 3.147637 7.638529 5.714877 3.689853 2.476145 36 37 38 39 40 36 H 0.000000 37 H 2.232222 0.000000 38 H 4.672413 2.455028 0.000000 39 H 6.326096 4.959372 4.306417 0.000000 40 H 4.797749 4.301282 4.958729 2.472144 0.000000 41 H 8.236901 8.919312 10.223439 7.419817 5.478763 42 H 11.049439 12.293878 13.996286 11.648626 9.526816 43 H 9.632852 11.167505 13.151661 11.558631 9.226468 44 H 5.642748 6.908954 8.879470 8.103052 5.867688 45 H 4.801847 5.593919 7.331635 6.427435 4.334388 46 H 5.853586 6.833160 8.402656 6.360715 4.046957 47 H 5.453013 6.915309 8.808210 7.542220 5.184591 48 H 6.739581 8.084659 9.888455 8.065329 5.693150 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.954928 2.522358 0.000000 44 H 4.592734 6.154801 4.659123 0.000000 45 H 4.486197 7.182734 6.125240 1.771578 0.000000 46 H 3.491889 6.485911 6.162474 4.698563 4.368506 47 H 4.858313 6.908773 6.060454 4.818336 4.898098 48 H 3.474562 5.185084 4.665022 4.424710 4.776530 46 47 48 46 H 0.000000 47 H 1.773088 0.000000 48 H 1.772242 1.770153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405729 0.0701643 0.0646712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7811830301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000631 0.000213 -0.000279 Rot= 1.000000 0.000002 0.000015 0.000019 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2856 1471. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28906301 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005685 0.000007688 -0.000061811 2 9 0.000011351 0.000022676 0.000011104 3 9 -0.000000385 -0.000000120 -0.000002535 4 8 -0.000059067 -0.000058323 0.000096923 5 7 -0.000127677 0.000162530 0.000043731 6 7 0.000031402 -0.000066059 -0.000123282 7 7 0.000006011 -0.000007100 -0.000008262 8 7 -0.000001079 0.000023219 0.000023873 9 7 0.030529186 -0.020938710 0.029156398 10 6 0.000003193 -0.000007336 -0.000018243 11 6 -0.000019629 0.000036349 0.000041262 12 6 -0.000010439 -0.000044440 -0.000047292 13 6 0.000016535 -0.000020094 -0.000002744 14 6 -0.000045477 0.000018644 -0.000108946 15 6 -0.000007098 0.000002378 0.000004745 16 6 -0.000055216 0.000046085 -0.000010434 17 6 0.000051299 -0.000024840 0.000001004 18 6 -0.000075840 0.000025319 -0.000009542 19 6 -0.029693800 0.020371015 -0.028367133 20 6 0.000133371 -0.000082815 0.000115478 21 6 -0.000087503 0.000097513 -0.000228466 22 6 0.000598603 -0.000235720 -0.000198446 23 6 -0.001010972 0.000698909 -0.000985134 24 6 -0.000123142 -0.000091805 0.000661274 25 6 -0.000219777 0.000116539 -0.000071346 26 6 0.000157326 0.000031960 0.000027543 27 6 -0.000042188 -0.000063374 -0.000026415 28 6 -0.000007318 -0.000002271 -0.000001018 29 6 -0.000002792 -0.000003272 -0.000001789 30 6 -0.000007123 -0.000003054 -0.000000244 31 6 0.000023866 0.000030368 0.000008464 32 1 -0.000000326 0.000001670 -0.000000108 33 1 -0.000005904 0.000000296 0.000009648 34 1 -0.000008830 -0.000001956 0.000012532 35 1 0.000009116 0.000011821 -0.000011579 36 1 0.000007537 -0.000000311 -0.000000736 37 1 -0.000018514 0.000015154 -0.000017527 38 1 0.000001825 -0.000004797 0.000023895 39 1 0.000023713 -0.000009030 -0.000005485 40 1 -0.000017901 0.000011622 -0.000015052 41 1 0.000001044 0.000003764 0.000001260 42 1 -0.000004231 -0.000001627 -0.000000963 43 1 -0.000001346 0.000001986 0.000001312 44 1 -0.000084876 -0.000132681 0.000070853 45 1 0.000141485 0.000065589 0.000012025 46 1 -0.000002965 -0.000003015 0.000003794 47 1 -0.000003460 0.000002257 0.000000334 48 1 0.000003696 -0.000002602 -0.000002922 ------------------------------------------------------------------- Cartesian Forces: Max 0.030529186 RMS 0.005480862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121555 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315096 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00004 0.00000 -0.00004 -0.00004 3.29232 R2 3.23550 0.00007 0.00000 0.00007 0.00007 3.23557 R3 2.56977 0.00000 0.00000 0.00000 0.00000 2.56977 R4 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66538 -0.00000 0.00000 -0.00000 -0.00000 2.66538 R6 1.84150 0.00001 0.00000 0.00001 0.00001 1.84152 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R9 2.73326 0.00000 0.00000 0.00000 0.00000 2.73326 R10 2.50704 0.00000 0.00000 0.00000 0.00000 2.50704 R11 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R12 2.50098 0.00000 0.00000 0.00000 0.00000 2.50098 R13 2.47051 0.00004 0.00000 0.00004 0.00004 2.47055 R14 2.60598 0.00001 0.00000 0.00001 0.00001 2.60600 R15 2.17298 0.04712 0.00000 0.05000 0.05000 2.22298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93045 0.00000 0.00000 0.00000 0.00000 2.93045 R19 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95416 -0.00001 0.00000 -0.00001 -0.00001 2.95415 R22 2.87189 0.00000 0.00000 0.00000 0.00000 2.87189 R23 2.88785 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83499 0.00000 0.00000 0.00000 0.00000 2.83500 R25 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 R26 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R27 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.59911 -0.00002 0.00000 -0.00003 -0.00003 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76558 0.00013 0.00000 0.00013 0.00013 2.76571 R32 2.68908 0.00128 0.00000 0.00136 0.00136 2.69044 R33 2.65403 -0.00018 0.00000 -0.00019 -0.00019 2.65384 R34 2.65282 -0.00018 0.00000 -0.00019 -0.00019 2.65263 R35 2.61405 0.00024 0.00000 0.00026 0.00026 2.61431 R36 2.05104 0.00002 0.00000 0.00002 0.00002 2.05106 R37 2.65479 -0.00047 0.00000 -0.00049 -0.00049 2.65430 R38 2.04969 0.00002 0.00000 0.00003 0.00003 2.04972 R39 2.65233 -0.00048 0.00000 -0.00051 -0.00051 2.65182 R40 2.61671 0.00023 0.00000 0.00024 0.00024 2.61695 R41 2.04998 0.00002 0.00000 0.00003 0.00003 2.05001 R42 2.04945 0.00001 0.00000 0.00001 0.00001 2.04946 R43 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R44 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62025 -0.00000 0.00000 -0.00000 -0.00000 2.62025 R48 2.62826 0.00000 0.00000 0.00000 0.00000 2.62826 R49 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R50 2.61790 0.00000 0.00000 0.00000 0.00000 2.61790 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04835 A1 1.56001 -0.00001 0.00000 -0.00001 -0.00001 1.56000 A2 1.85522 -0.00001 0.00000 -0.00002 -0.00002 1.85521 A3 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91522 A4 2.12347 0.00001 0.00000 0.00001 0.00001 2.12348 A5 2.23929 -0.00001 0.00000 -0.00002 -0.00002 2.23927 A6 1.77545 0.00000 0.00000 0.00000 0.00000 1.77545 A7 1.77899 -0.00000 0.00000 -0.00000 -0.00000 1.77899 A8 1.95376 0.00004 0.00000 0.00004 0.00004 1.95380 A9 2.02257 0.00000 0.00000 0.00000 0.00000 2.02257 A10 2.11385 0.00000 0.00000 0.00000 0.00000 2.11385 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13580 -0.00001 0.00000 -0.00001 -0.00001 2.13579 A14 2.21475 0.00001 0.00000 0.00001 0.00001 2.21475 A15 1.96511 0.00001 0.00000 0.00001 0.00001 1.96512 A16 1.87918 -0.00001 0.00000 -0.00002 -0.00002 1.87916 A17 1.88416 0.00002 0.00000 0.00002 0.00002 1.88417 A18 1.93330 0.00000 0.00000 0.00000 0.00000 1.93330 A19 1.90824 -0.00001 0.00000 -0.00001 -0.00001 1.90823 A20 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A21 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A22 1.92696 -0.00000 0.00000 -0.00000 -0.00000 1.92695 A23 1.86482 -0.00000 0.00000 -0.00000 -0.00000 1.86482 A24 1.90450 -0.00001 0.00000 -0.00001 -0.00001 1.90449 A25 1.92291 0.00002 0.00000 0.00002 0.00002 1.92292 A26 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A27 1.93946 0.00001 0.00000 0.00001 0.00001 1.93947 A28 1.92619 -0.00002 0.00000 -0.00002 -0.00002 1.92617 A29 1.88063 -0.00000 0.00000 -0.00000 -0.00000 1.88063 A30 1.92342 0.00001 0.00000 0.00001 0.00001 1.92343 A31 1.90419 -0.00000 0.00000 -0.00000 -0.00000 1.90419 A32 1.88861 0.00001 0.00000 0.00001 0.00001 1.88862 A33 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A34 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A35 1.93159 0.00001 0.00000 0.00001 0.00001 1.93159 A36 1.89362 0.00000 0.00000 0.00000 0.00000 1.89362 A37 1.89123 -0.00000 0.00000 -0.00000 -0.00000 1.89123 A38 1.88847 -0.00000 0.00000 -0.00000 -0.00000 1.88847 A39 1.98746 -0.00001 0.00000 -0.00001 -0.00001 1.98745 A40 2.14099 0.00002 0.00000 0.00003 0.00003 2.14101 A41 2.15473 -0.00001 0.00000 -0.00001 -0.00001 2.15472 A42 1.93214 0.00002 0.00000 0.00003 0.00003 1.93216 A43 2.10148 -0.00001 0.00000 -0.00001 -0.00001 2.10147 A44 2.24944 -0.00002 0.00000 -0.00002 -0.00002 2.24942 A45 1.99138 -0.00004 0.00000 -0.00005 -0.00005 1.99133 A46 2.08859 0.00001 0.00000 0.00001 0.00001 2.08860 A47 2.20318 0.00003 0.00000 0.00004 0.00004 2.20322 A48 2.11554 0.00007 0.00000 0.00007 0.00007 2.11561 A49 2.09686 0.00006 0.00000 0.00006 0.00006 2.09692 A50 2.07078 -0.00012 0.00000 -0.00013 -0.00013 2.07065 A51 2.11125 -0.00002 0.00000 -0.00002 -0.00002 2.11123 A52 2.09717 -0.00002 0.00000 -0.00002 -0.00002 2.09716 A53 2.07471 0.00004 0.00000 0.00004 0.00004 2.07475 A54 2.09207 0.00011 0.00000 0.00012 0.00012 2.09219 A55 2.10003 -0.00005 0.00000 -0.00005 -0.00005 2.09997 A56 2.09108 -0.00006 0.00000 -0.00006 -0.00006 2.09101 A57 2.09633 0.00005 0.00000 0.00005 0.00005 2.09638 A58 2.09758 0.00002 0.00000 0.00002 0.00002 2.09760 A59 2.08928 -0.00006 0.00000 -0.00007 -0.00007 2.08921 A60 2.09225 0.00012 0.00000 0.00013 0.00013 2.09238 A61 2.09088 -0.00006 0.00000 -0.00007 -0.00007 2.09081 A62 2.10005 -0.00005 0.00000 -0.00006 -0.00006 2.10000 A63 2.11073 -0.00002 0.00000 -0.00002 -0.00002 2.11071 A64 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A65 2.09170 0.00003 0.00000 0.00004 0.00004 2.09173 A66 2.10486 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A67 2.13644 0.00001 0.00000 0.00001 0.00001 2.13645 A68 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04148 A69 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A72 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A79 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11989 A80 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A81 2.07823 -0.00000 0.00000 -0.00000 -0.00000 2.07823 A82 2.05383 -0.00000 0.00000 -0.00000 -0.00000 2.05383 A83 2.15085 0.00000 0.00000 0.00000 0.00000 2.15085 A84 3.14147 0.00003 0.00000 0.00003 0.00003 3.14151 A85 3.14175 0.00001 0.00000 0.00001 0.00001 3.14176 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D2 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D3 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D4 -3.12111 0.00000 0.00000 0.00000 0.00000 -3.12111 D5 1.24317 -0.00001 0.00000 -0.00001 -0.00001 1.24315 D6 -0.85664 0.00000 0.00000 0.00000 0.00000 -0.85663 D7 -2.95553 0.00001 0.00000 0.00001 0.00001 -2.95553 D8 0.00902 0.00001 0.00000 0.00001 0.00001 0.00902 D9 3.04971 -0.00003 0.00000 -0.00004 -0.00004 3.04967 D10 -0.01104 -0.00001 0.00000 -0.00001 -0.00001 -0.01105 D11 -3.13505 -0.00001 0.00000 -0.00001 -0.00001 -3.13506 D12 -3.04317 0.00004 0.00000 0.00004 0.00004 -3.04313 D13 0.11601 0.00003 0.00000 0.00003 0.00003 0.11604 D14 -1.39863 0.00010 0.00000 0.00011 0.00011 -1.39852 D15 2.74848 0.00010 0.00000 0.00011 0.00011 2.74858 D16 0.70944 0.00010 0.00000 0.00011 0.00011 0.70954 D17 1.62185 0.00005 0.00000 0.00006 0.00006 1.62191 D18 -0.51423 0.00005 0.00000 0.00006 0.00006 -0.51417 D19 -2.55327 0.00006 0.00000 0.00006 0.00006 -2.55321 D20 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12745 -0.00000 0.00000 -0.00000 -0.00000 3.12745 D22 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D23 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 D24 0.00756 0.00000 0.00000 0.00000 0.00000 0.00757 D25 3.13059 0.00001 0.00000 0.00001 0.00001 3.13059 D26 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00466 D27 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D28 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D29 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D30 1.15987 0.00015 0.00000 0.00016 0.00016 1.16003 D31 -3.00993 0.00014 0.00000 0.00015 0.00015 -3.00978 D32 -0.88865 0.00014 0.00000 0.00015 0.00015 -0.88850 D33 -3.01803 0.00014 0.00000 0.00015 0.00015 -3.01788 D34 -0.90463 0.00013 0.00000 0.00014 0.00014 -0.90450 D35 1.21664 0.00013 0.00000 0.00014 0.00014 1.21678 D36 -0.93433 0.00013 0.00000 0.00014 0.00014 -0.93419 D37 1.17906 0.00012 0.00000 0.00013 0.00013 1.17919 D38 -2.98285 0.00012 0.00000 0.00013 0.00013 -2.98272 D39 -1.00499 0.00001 0.00000 0.00001 0.00001 -1.00498 D40 1.13423 0.00001 0.00000 0.00001 0.00001 1.13424 D41 -3.09022 0.00001 0.00000 0.00001 0.00001 -3.09021 D42 -3.11114 0.00001 0.00000 0.00002 0.00002 -3.11113 D43 -0.97193 0.00002 0.00000 0.00002 0.00002 -0.97191 D44 1.08681 0.00002 0.00000 0.00002 0.00002 1.08682 D45 1.05470 0.00000 0.00000 0.00000 0.00000 1.05470 D46 -3.08927 0.00001 0.00000 0.00001 0.00001 -3.08926 D47 -1.03053 0.00000 0.00000 0.00001 0.00001 -1.03053 D48 0.00227 0.00006 0.00000 0.00007 0.00007 0.00234 D49 -3.10782 0.00005 0.00000 0.00005 0.00005 -3.10777 D50 2.08171 0.00007 0.00000 0.00008 0.00008 2.08179 D51 -1.02838 0.00006 0.00000 0.00007 0.00007 -1.02832 D52 -2.09507 0.00007 0.00000 0.00007 0.00007 -2.09500 D53 1.07803 0.00006 0.00000 0.00006 0.00006 1.07809 D54 1.01979 -0.00000 0.00000 -0.00000 -0.00000 1.01979 D55 3.11615 -0.00000 0.00000 -0.00000 -0.00000 3.11615 D56 -1.07320 -0.00000 0.00000 -0.00000 -0.00000 -1.07320 D57 -1.12102 0.00001 0.00000 0.00001 0.00001 -1.12101 D58 0.97534 0.00001 0.00000 0.00001 0.00001 0.97534 D59 3.06917 0.00001 0.00000 0.00001 0.00001 3.06918 D60 3.09090 0.00000 0.00000 0.00000 0.00000 3.09090 D61 -1.09593 -0.00000 0.00000 -0.00000 -0.00000 -1.09593 D62 0.99791 0.00000 0.00000 0.00000 0.00000 0.99791 D63 2.27435 0.00001 0.00000 0.00001 0.00001 2.27436 D64 -0.87170 0.00001 0.00000 0.00001 0.00001 -0.87169 D65 -1.86025 0.00002 0.00000 0.00002 0.00002 -1.86023 D66 1.27689 0.00001 0.00000 0.00001 0.00001 1.27690 D67 0.22052 0.00002 0.00000 0.00002 0.00002 0.22054 D68 -2.92553 0.00002 0.00000 0.00002 0.00002 -2.92551 D69 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D70 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D71 3.11571 0.00000 0.00000 0.00000 0.00000 3.11571 D72 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D73 3.00835 -0.00000 0.00000 -0.00000 -0.00000 3.00835 D74 -0.13395 -0.00000 0.00000 -0.00000 -0.00000 -0.13395 D75 -0.14237 -0.00000 0.00000 -0.00000 -0.00000 -0.14237 D76 2.99852 -0.00000 0.00000 -0.00000 -0.00000 2.99851 D77 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13670 D78 -0.01579 -0.00000 0.00000 -0.00000 -0.00000 -0.01579 D79 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D80 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D81 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D82 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D83 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D87 -3.12809 -0.00000 0.00000 -0.00000 -0.00000 -3.12809 D88 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D89 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D90 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D95 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.11784 -0.00002 0.00000 -0.00002 -0.00002 -3.11786 D102 0.02145 -0.00001 0.00000 -0.00001 -0.00001 0.02143 D103 -0.00609 -0.00000 0.00000 -0.00001 -0.00001 -0.00609 D104 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D105 0.00217 0.00003 0.00000 0.00003 0.00003 0.00220 D106 3.11759 0.00001 0.00000 0.00001 0.00001 3.11760 D107 -3.10900 0.00002 0.00000 0.00002 0.00002 -3.10898 D108 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D110 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D111 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D112 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D113 -3.13734 0.00000 0.00000 0.00000 0.00000 -3.13734 D114 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D115 0.00313 0.00000 0.00000 0.00000 0.00000 0.00314 D116 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D117 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D118 3.13318 -0.00001 0.00000 -0.00001 -0.00001 3.13318 D119 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D120 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11385 -0.00001 0.00000 -0.00001 -0.00001 3.11384 D122 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D123 -0.02237 -0.00001 0.00000 -0.00001 -0.00001 -0.02238 D124 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.031480 0.000006 NO RMS Displacement 0.003151 0.000004 NO Predicted change in Energy=-1.080310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897689 8.113919 6.741405 2 9 0 -1.859274 10.902898 2.953918 3 9 0 2.407309 9.386336 -0.039152 4 8 0 1.165237 8.350572 4.471582 5 7 0 1.092785 11.274299 4.967526 6 7 0 2.344484 11.033886 5.438193 7 7 0 2.315597 12.903506 4.139521 8 7 0 -0.469031 7.312246 6.524556 9 7 0 3.583947 3.979802 12.076488 10 6 0 3.028419 12.041802 4.912466 11 6 0 1.101160 12.380445 4.195259 12 6 0 0.004525 10.349730 5.197453 13 6 0 0.028378 9.146452 4.219540 14 6 0 -1.277084 8.307402 4.408166 15 6 0 -1.281456 7.082665 3.494195 16 6 0 -1.424152 7.885649 5.840346 17 6 0 -2.155102 7.389550 8.103551 18 6 0 -0.860089 7.026554 7.815753 19 6 0 2.822114 4.502435 11.348291 20 6 0 0.081584 6.381764 8.731987 21 6 0 -0.222993 6.219267 10.093250 22 6 0 0.668600 5.603831 10.953592 23 6 0 1.899922 5.134813 10.467021 24 6 0 2.217391 5.294310 9.109460 25 6 0 1.315910 5.910590 8.257822 26 6 0 0.143943 9.638139 2.786190 27 6 0 1.236155 9.275075 1.996302 28 6 0 1.341344 9.754801 0.699667 29 6 0 0.395158 10.597560 0.136561 30 6 0 -0.695281 10.971638 0.914617 31 6 0 -0.798105 10.491135 2.209872 32 1 0 4.085977 12.160372 5.105278 33 1 0 0.207242 12.761768 3.719811 34 1 0 1.002493 7.902714 5.321621 35 1 0 -2.125836 8.948681 4.151654 36 1 0 -2.707769 7.258897 9.022725 37 1 0 -1.164384 6.586915 10.489048 38 1 0 0.423528 5.485768 12.003591 39 1 0 3.167728 4.932125 8.731956 40 1 0 1.559389 6.028255 7.207547 41 1 0 1.998105 8.621381 2.401276 42 1 0 0.512690 10.952298 -0.880693 43 1 0 -1.462849 11.634239 0.531574 44 1 0 -0.929562 10.907211 5.102740 45 1 0 0.084855 9.983514 6.223553 46 1 0 -0.412039 6.453341 3.698736 47 1 0 -2.184121 6.487819 3.649940 48 1 0 -1.248511 7.384637 2.444206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816822 0.000000 3 F 8.702758 5.427905 0.000000 4 O 4.659986 4.238554 4.791896 0.000000 5 N 5.390597 3.592661 5.509918 2.966377 0.000000 6 N 6.140436 4.884707 5.720111 3.086281 1.358703 7 N 7.542433 4.778873 5.462618 4.707738 2.198903 8 N 2.566727 5.251192 7.460391 2.821995 4.534476 9 N 9.357652 12.679874 13.319302 9.098812 10.485844 10 C 7.341120 5.387259 5.652946 4.158245 2.082972 11 C 6.377844 3.533870 5.347985 4.039843 1.349083 12 C 3.975611 2.968702 5.841535 2.422968 1.446377 13 C 3.998474 2.872304 4.883985 1.410460 2.494029 14 C 2.847421 3.031564 5.875158 2.443525 3.838182 15 C 3.770951 3.901276 5.603430 2.923898 5.037611 16 C 1.742219 4.198165 7.176396 2.965570 4.310422 17 C 1.712188 6.240982 9.544965 5.013922 5.956064 18 C 2.547234 6.297766 8.828589 4.127765 5.474436 19 C 8.184275 11.547589 12.397516 8.052486 9.463767 20 C 3.979805 7.589050 9.558731 4.816800 6.255446 21 C 4.688131 8.693899 10.936836 6.170316 7.318310 22 C 6.063124 9.922955 11.754610 7.057456 8.256338 23 C 6.765527 10.190637 11.345155 6.842964 8.281860 24 C 6.302533 9.271794 10.023864 5.653113 7.360750 25 C 4.990852 7.945837 9.061552 4.506865 6.296444 26 C 5.217136 2.375000 3.628882 2.354021 2.887135 27 C 6.399450 3.626089 2.350968 2.643245 3.584080 28 C 7.560720 4.079672 1.348295 4.028673 4.537100 29 C 7.786866 3.621214 2.355141 4.943114 4.927766 30 C 6.853365 2.349117 3.612330 4.794112 4.440141 31 C 5.531202 1.359864 4.068583 3.681311 3.434162 32 H 8.235429 6.446363 6.080983 4.842196 3.124628 33 H 6.353986 2.883137 5.510320 4.576195 2.133903 34 H 4.155938 4.774603 5.736944 0.974489 3.391330 35 H 2.828321 2.307508 6.189006 3.360245 4.053847 36 H 2.443676 7.129454 10.621094 6.074935 6.856552 37 H 4.402376 8.711416 11.464586 6.689358 7.586408 38 H 6.754869 10.791342 12.813176 8.092490 9.135711 39 H 7.132699 9.711159 9.866639 5.817778 7.661560 40 H 4.942958 7.317292 8.031832 3.610266 5.723320 41 H 6.562244 4.515540 2.590037 2.247926 3.800423 42 H 8.819493 4.509200 2.598078 5.986789 5.885733 43 H 7.281032 2.561203 4.511864 5.763069 5.132104 44 H 3.789621 2.341329 6.315601 3.364958 2.059836 45 H 3.557967 3.913492 6.706108 2.627380 2.063893 46 H 4.265420 4.737911 5.524762 2.585455 5.207299 47 H 3.565184 4.481395 6.564453 3.919585 5.948491 48 H 4.660211 3.607076 4.851689 3.296887 5.194062 6 7 8 9 10 6 N 0.000000 7 N 2.276590 0.000000 8 N 4.790266 6.686159 0.000000 9 N 9.765415 12.009856 7.639094 0.000000 10 C 1.326669 1.359446 6.099155 10.799429 0.000000 11 C 2.214489 1.323464 5.794632 11.783412 2.084081 12 C 2.449783 3.603061 3.348397 10.035406 3.476818 13 C 3.226743 4.399230 2.987444 10.053257 4.226517 14 C 4.648701 5.839836 2.474347 10.057878 5.721662 15 C 5.704272 6.872949 3.145764 10.341937 6.721574 16 C 4.927042 6.485169 1.307360 8.900908 6.161165 17 C 6.374292 8.130461 2.311285 7.768352 7.661290 18 C 5.655156 7.624842 1.379034 6.869208 6.978702 19 C 8.821408 11.081557 6.480362 1.176353 9.914860 20 C 6.132866 8.283398 2.457992 5.405705 7.436976 21 C 7.172311 9.304320 3.740416 4.841614 8.444768 22 C 7.919199 10.120742 4.881521 3.521025 9.138458 23 C 7.764394 10.028092 5.088829 2.600072 8.934936 24 C 6.814477 9.088994 4.239181 3.521173 7.987564 25 C 5.937713 8.176836 2.855672 4.842948 7.191373 26 C 3.718011 4.148518 4.445323 11.408771 4.314956 27 C 4.020998 4.350183 5.221632 11.625928 4.401251 28 C 5.009588 4.764042 6.570606 12.954224 5.081759 29 C 5.665470 5.002915 7.235094 14.018735 5.641735 30 C 5.450393 4.816378 6.701772 13.848644 5.567225 31 C 4.537896 4.386139 5.369369 12.607535 4.934660 32 H 2.100619 2.149228 6.801968 10.759718 1.081510 33 H 3.241329 2.154392 6.166136 12.584082 3.146398 34 H 3.408631 5.303727 1.990248 8.226869 4.626428 35 H 5.097747 5.947025 3.324694 10.958758 6.059091 36 H 7.254287 8.996749 3.354943 7.724223 8.524920 37 H 7.589390 9.608646 4.089843 5.644790 8.856277 38 H 8.807732 10.974805 5.844015 3.501642 10.002554 39 H 6.982700 9.239021 4.874793 3.502292 8.071891 40 H 5.366874 7.566618 2.495916 5.656994 6.602135 41 H 3.893972 4.632374 4.980164 10.847529 4.366567 42 H 6.579547 5.679808 8.309721 15.031196 6.409103 43 H 6.239480 5.376334 7.455410 14.742646 6.287274 44 H 3.293623 3.929891 3.893253 10.816373 4.121786 45 H 2.612660 4.224423 2.744642 9.085431 3.823620 46 H 5.621879 7.017044 2.954018 9.605885 6.673889 47 H 6.661294 7.851636 3.447409 10.515106 7.720834 48 H 5.932165 6.784900 4.154767 11.301611 6.787756 11 12 13 14 15 11 C 0.000000 12 C 2.516109 0.000000 13 C 3.407369 1.550729 0.000000 14 C 4.721340 2.537045 1.563270 0.000000 15 C 5.851053 3.902377 2.549707 1.528183 0.000000 16 C 5.411719 2.919952 2.515250 1.500215 2.483863 17 C 7.126501 4.676757 4.789554 3.907588 4.701447 18 C 6.754156 4.318164 4.268031 3.664165 4.342415 19 C 10.779174 8.942174 8.954939 8.913278 9.229501 20 C 7.589836 5.314473 5.292307 4.924378 5.457437 21 C 8.631326 6.409470 6.567501 6.147487 6.738941 22 C 9.580431 7.489838 7.635935 7.344221 7.850622 23 C 9.616247 7.652204 7.656823 7.541115 7.907945 24 C 8.695324 6.764455 6.598644 6.587279 6.853565 25 C 7.642615 5.549013 5.332566 5.223809 5.550875 26 C 3.228309 2.517933 1.519738 2.533966 3.010562 27 C 3.807488 3.594324 2.533389 3.615224 3.659059 28 C 4.378454 4.729810 3.805716 4.764880 4.672127 29 C 4.488891 5.081992 4.348673 5.127165 5.141908 30 C 3.996817 4.383969 3.844152 4.431876 4.703396 31 C 3.334436 3.096748 2.555389 3.135379 3.674341 32 H 3.128211 4.466002 5.131506 6.640313 7.562277 33 H 1.081918 2.835922 3.654071 4.745359 5.875316 34 H 4.618279 2.645608 1.926231 2.488904 3.037827 35 H 4.710882 2.755916 2.164338 1.094266 2.151104 36 H 8.002663 5.616270 5.841228 4.943721 5.712274 37 H 8.849263 6.597431 6.876092 6.320593 7.013376 38 H 10.438669 8.375989 8.610935 8.279141 8.824221 39 H 8.962689 7.200626 6.926613 7.060029 7.200986 40 H 7.045152 5.013305 4.582066 4.590928 4.792824 41 H 4.260686 3.844497 2.731595 3.853965 3.783866 42 H 5.305769 6.129044 5.432128 6.178251 6.110046 43 H 4.533603 5.057033 4.691901 5.111782 5.433862 44 H 2.667915 1.091913 2.190426 2.713339 4.163941 45 H 3.300323 1.092450 2.172540 2.821322 4.210835 46 H 6.137334 4.195417 2.778138 2.165441 1.092598 47 H 6.768566 4.700992 3.505414 2.169909 1.092201 48 H 5.791825 4.235828 2.808246 2.170127 1.093046 16 17 18 19 20 16 C 0.000000 17 C 2.429506 0.000000 18 C 2.226756 1.375374 0.000000 19 C 7.733975 6.605789 5.692857 0.000000 20 C 3.590334 2.532455 1.463553 4.229353 0.000000 21 C 4.723008 3.010234 2.498919 3.714204 1.404353 22 C 5.977590 4.391448 3.769226 2.450813 2.425962 23 C 6.326348 5.207019 4.269141 1.423719 2.805634 24 C 5.537417 4.951826 3.761015 2.450534 2.426255 25 C 4.153672 3.776115 2.485110 3.715178 1.403709 26 C 3.854610 6.214185 5.755429 10.337196 6.779408 27 C 4.876927 7.235629 6.581496 10.618524 7.421169 28 C 6.129297 8.522737 7.932736 11.965500 8.802416 29 C 6.572482 8.959246 8.561408 12.990132 9.578758 30 C 5.858105 8.163529 7.950882 12.770443 9.098447 31 C 4.512298 6.796817 6.590376 11.510048 7.758787 32 H 7.012496 8.408415 7.626685 9.960751 7.910783 33 H 5.561893 7.325202 7.128016 11.543303 8.114318 34 H 2.481527 4.239443 3.233815 7.154975 3.846032 35 H 2.115202 4.248440 4.326929 9.800148 5.695720 36 H 3.488269 1.080459 2.219164 6.601965 2.938432 37 H 4.833696 2.704873 2.726240 4.579905 2.163743 38 H 6.867236 5.048170 4.643240 2.673870 3.409270 39 H 6.178194 5.896299 4.631346 2.673816 3.409653 40 H 3.771030 4.056278 2.687078 4.590028 2.152393 41 H 4.907174 7.161179 6.326872 9.884016 6.983326 42 H 7.637281 10.026312 9.639717 14.017211 10.652664 43 H 6.498961 8.708125 8.640217 13.646425 9.860048 44 H 3.149368 4.783383 4.735479 9.700677 5.888423 45 H 2.612467 3.909021 3.488786 7.987349 4.389175 46 H 2.768100 4.828784 4.180807 8.531205 5.057905 47 H 2.707279 4.544074 4.404236 9.395144 5.565238 48 H 3.437388 5.731503 5.397464 10.205871 6.504699 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.412988 1.404594 0.000000 24 C 2.789060 2.428040 1.403280 0.000000 25 C 2.415015 2.789317 2.413184 1.384831 0.000000 26 C 8.075671 9.124547 9.075162 7.946810 6.723607 27 C 8.776539 9.697071 9.451742 8.210136 7.108639 28 C 10.158077 11.082694 10.819311 9.559710 8.479640 29 C 10.894366 11.917225 11.782373 10.581016 9.421801 30 C 10.346757 11.465362 11.491389 10.386105 9.142306 31 C 8.984834 10.123714 10.205392 9.149018 7.875795 32 H 8.873771 9.427060 9.104153 8.165041 7.528052 33 H 9.143859 10.187075 10.322812 9.426132 8.292245 34 H 5.206175 6.092245 5.911159 4.756835 3.562031 35 H 6.809778 8.078568 8.404533 7.536438 6.159239 36 H 2.898442 4.226980 5.275276 5.303237 4.311961 37 H 1.085375 2.131217 3.391026 3.874338 3.404063 38 H 2.146022 1.084665 2.159620 3.410365 3.873965 39 H 3.873866 3.410644 2.158440 1.084817 2.147423 40 H 3.397153 3.873822 3.396818 2.142176 1.084530 41 H 8.358821 9.165986 8.787607 7.491144 6.489446 42 H 11.973731 12.987713 12.827242 11.606981 10.467876 43 H 11.058247 12.228138 12.339525 11.283573 10.008825 44 H 6.883404 8.056825 8.372698 7.580355 6.321622 45 H 5.407299 6.472685 6.694131 5.904643 4.716191 46 H 6.401588 7.383927 7.272782 6.126434 4.905675 47 H 6.740503 7.890677 8.061180 7.113658 5.815151 48 H 7.804976 8.902597 8.907295 7.797921 6.522822 26 27 28 29 30 26 C 0.000000 27 C 1.395947 0.000000 28 C 2.408517 1.386529 0.000000 29 C 2.829157 2.432052 1.386578 0.000000 30 C 2.446487 2.789053 2.382172 1.390814 0.000000 31 C 1.395420 2.379628 2.720322 2.394540 1.385331 32 H 5.222974 5.110005 5.720943 6.383782 6.468010 33 H 3.260784 4.023205 4.410137 4.190321 3.447930 34 H 3.190175 3.604957 4.990741 5.875022 5.632265 35 H 2.737105 4.006877 4.958566 5.019480 4.076426 36 H 7.258611 8.306030 9.586352 9.986928 9.141989 37 H 8.387831 9.225808 10.589907 11.211218 10.541137 38 H 10.113399 10.731498 12.117991 12.921208 12.422232 39 H 8.163454 8.243860 9.545236 10.661384 10.607042 40 H 5.880744 6.148446 7.502478 8.498989 8.313936 41 H 2.149389 1.082537 2.147428 3.406413 3.871459 42 H 3.912674 3.407870 2.149001 1.083724 2.163956 43 H 3.413135 3.872430 3.379948 2.164008 1.083939 44 H 2.851203 4.123610 5.086464 5.149145 4.195165 45 H 3.455176 4.438134 5.669602 6.125749 5.456171 46 H 3.359285 3.684699 4.792536 5.524057 5.314749 47 H 4.011293 4.711858 5.639698 5.990533 5.459238 48 H 2.670984 3.154035 3.920260 4.283660 3.938563 31 32 33 34 35 31 C 0.000000 32 H 5.918107 0.000000 33 H 2.906271 4.162425 0.000000 34 H 4.430017 5.261400 5.177704 0.000000 35 H 2.812925 7.057690 4.491033 3.499902 0.000000 36 H 7.778762 9.248018 8.179229 5.280030 5.188579 37 H 9.160886 9.360272 9.264596 5.755779 6.831170 38 H 11.066301 10.273782 11.027600 7.129204 8.952315 39 H 9.442881 8.139013 9.756505 5.014283 8.070546 40 H 7.102945 6.957445 7.702779 2.716698 5.607874 41 H 3.369185 4.918871 4.699843 3.167987 4.491975 42 H 3.388576 7.075285 4.952990 6.928821 6.025015 43 H 2.136646 7.210066 3.771655 6.553376 4.555958 44 H 2.925591 5.169725 2.577634 3.578791 2.484246 45 H 4.140885 4.690227 3.741978 2.446481 3.201687 46 H 4.320827 7.401399 6.338786 2.595253 3.060875 47 H 4.474525 8.579627 6.714607 3.866646 2.512161 48 H 3.147714 7.638436 5.714886 3.689843 2.476148 36 37 38 39 40 36 H 0.000000 37 H 2.232420 0.000000 38 H 4.672747 2.455164 0.000000 39 H 6.326127 4.959123 4.305897 0.000000 40 H 4.797707 4.301080 4.958479 2.472262 0.000000 41 H 8.236820 8.919218 10.223298 7.419983 5.478779 42 H 11.049446 12.293907 13.996273 11.648808 9.526878 43 H 9.632917 11.167625 13.151779 11.558843 9.226570 44 H 5.642561 6.908864 8.879450 8.103126 5.867649 45 H 4.801838 5.593919 7.331661 6.427497 4.334347 46 H 5.853559 6.833169 8.402677 6.360985 4.047095 47 H 5.453034 6.915423 8.808372 7.542503 5.184750 48 H 6.739597 8.084734 9.888542 8.065593 5.693285 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954927 2.522359 0.000000 44 H 4.592838 6.154965 4.659241 0.000000 45 H 4.486171 7.182749 6.125268 1.771576 0.000000 46 H 3.491790 6.485901 6.162534 4.698512 4.368492 47 H 4.858217 6.908763 6.060535 4.818254 4.898124 48 H 3.474463 5.185073 4.665107 4.424710 4.776556 46 47 48 46 H 0.000000 47 H 1.773089 0.000000 48 H 1.772243 1.770154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404193 0.0701131 0.0646190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9023007765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000483 -0.000261 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000014 Ang= 0.00 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2936 2725. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28980939 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004666 -0.000024168 0.000015766 2 9 0.000011967 0.000020326 0.000012509 3 9 -0.000003029 0.000000617 -0.000000298 4 8 -0.000066700 -0.000064705 0.000108323 5 7 -0.000128330 0.000160393 0.000043709 6 7 0.000033619 -0.000067159 -0.000122507 7 7 0.000001858 -0.000008692 -0.000008134 8 7 0.000010591 0.000016381 -0.000000386 9 7 -0.010044197 0.006893350 -0.009599561 10 6 0.000002431 -0.000009537 -0.000016681 11 6 -0.000019375 0.000039472 0.000039417 12 6 -0.000008267 -0.000040335 -0.000047904 13 6 0.000026176 -0.000013132 -0.000002387 14 6 -0.000047443 0.000023964 -0.000113188 15 6 -0.000009126 -0.000006831 0.000008895 16 6 0.000012946 0.000011140 0.000013512 17 6 -0.000016242 0.000004221 0.000000278 18 6 0.000025695 -0.000011211 0.000002675 19 6 0.009778019 -0.006706079 0.009335960 20 6 -0.000041593 0.000027774 -0.000037399 21 6 0.000031933 -0.000031844 0.000075571 22 6 -0.000193007 0.000077978 0.000065294 23 6 0.000336272 -0.000229908 0.000323225 24 6 0.000043220 0.000030436 -0.000218892 25 6 0.000073970 -0.000038242 0.000022979 26 6 0.000154134 0.000031342 0.000023947 27 6 -0.000041439 -0.000065190 -0.000024791 28 6 -0.000004419 -0.000003248 -0.000002184 29 6 -0.000004221 -0.000002842 -0.000000853 30 6 -0.000005959 -0.000003546 -0.000000529 31 6 0.000023288 0.000031265 0.000008791 32 1 -0.000000623 0.000001415 0.000000007 33 1 -0.000005947 0.000000480 0.000009576 34 1 0.000003372 0.000005924 -0.000001996 35 1 0.000009002 0.000011355 -0.000009345 36 1 0.000000612 0.000002538 0.000003149 37 1 0.000009863 -0.000004497 0.000007155 38 1 0.000004019 0.000002003 -0.000007776 39 1 -0.000005830 0.000002572 -0.000000254 40 1 0.000007142 -0.000004000 0.000004197 41 1 0.000001082 0.000004029 0.000000057 42 1 -0.000004331 -0.000001655 -0.000000730 43 1 -0.000001246 0.000001796 0.000001614 44 1 -0.000085075 -0.000132422 0.000070933 45 1 0.000143107 0.000068235 0.000013141 46 1 -0.000003587 -0.000002280 0.000003592 47 1 -0.000002523 0.000001794 -0.000001092 48 1 0.000002859 0.000000726 0.000002616 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044197 RMS 0.001804485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015511038 RMS 0.000962947 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 Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317554 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 0.00000 0.00004 0.00004 3.29236 R2 3.23557 -0.00002 0.00000 -0.00007 -0.00007 3.23550 R3 2.56977 0.00000 0.00000 0.00001 0.00001 2.56978 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66538 0.00000 0.00000 0.00001 0.00001 2.66539 R6 1.84152 -0.00000 0.00000 -0.00002 -0.00002 1.84150 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.54940 0.00000 0.00000 0.00000 0.00000 2.54940 R9 2.73326 -0.00000 0.00000 -0.00001 -0.00001 2.73325 R10 2.50704 0.00000 0.00000 0.00000 0.00000 2.50704 R11 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R12 2.50098 -0.00000 0.00000 -0.00000 -0.00000 2.50098 R13 2.47055 -0.00001 0.00000 -0.00004 -0.00004 2.47051 R14 2.60600 -0.00000 0.00000 -0.00001 -0.00001 2.60598 R15 2.22298 -0.01551 0.00000 -0.05000 -0.05000 2.17298 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.93045 0.00000 0.00000 0.00001 0.00001 2.93046 R19 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R20 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R21 2.95415 0.00000 0.00000 0.00001 0.00001 2.95417 R22 2.87189 -0.00000 0.00000 -0.00000 -0.00000 2.87189 R23 2.88785 -0.00000 0.00000 -0.00000 -0.00000 2.88785 R24 2.83500 -0.00000 0.00000 -0.00000 -0.00000 2.83500 R25 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 R26 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R27 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59908 0.00001 0.00000 0.00003 0.00003 2.59911 R30 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R31 2.76571 -0.00004 0.00000 -0.00013 -0.00013 2.76558 R32 2.69044 -0.00042 0.00000 -0.00136 -0.00136 2.68908 R33 2.65384 0.00006 0.00000 0.00019 0.00019 2.65403 R34 2.65263 0.00006 0.00000 0.00019 0.00019 2.65282 R35 2.61431 -0.00008 0.00000 -0.00026 -0.00026 2.61405 R36 2.05106 -0.00001 0.00000 -0.00002 -0.00002 2.05104 R37 2.65430 0.00015 0.00000 0.00049 0.00049 2.65479 R38 2.04972 -0.00001 0.00000 -0.00003 -0.00003 2.04969 R39 2.65182 0.00016 0.00000 0.00051 0.00051 2.65233 R40 2.61695 -0.00008 0.00000 -0.00024 -0.00024 2.61671 R41 2.05001 -0.00001 0.00000 -0.00003 -0.00003 2.04998 R42 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R43 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R44 2.63696 -0.00000 0.00000 -0.00001 -0.00001 2.63695 R45 2.62016 0.00000 0.00000 0.00000 0.00000 2.62016 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62025 0.00000 0.00000 0.00000 0.00000 2.62025 R48 2.62826 -0.00000 0.00000 -0.00000 -0.00000 2.62826 R49 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R50 2.61790 -0.00000 0.00000 -0.00000 -0.00000 2.61789 R51 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 A1 1.56000 0.00000 0.00000 0.00001 0.00001 1.56001 A2 1.85521 0.00000 0.00000 0.00000 0.00000 1.85521 A3 1.91522 0.00000 0.00000 0.00001 0.00001 1.91523 A4 2.12348 0.00001 0.00000 0.00003 0.00003 2.12351 A5 2.23927 -0.00001 0.00000 -0.00005 -0.00005 2.23923 A6 1.77545 -0.00000 0.00000 -0.00001 -0.00001 1.77544 A7 1.77899 0.00000 0.00000 0.00000 0.00000 1.77899 A8 1.95380 -0.00001 0.00000 -0.00004 -0.00004 1.95376 A9 2.02257 0.00000 0.00000 0.00000 0.00000 2.02258 A10 2.11385 -0.00000 0.00000 -0.00000 -0.00000 2.11385 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A13 2.13579 -0.00001 0.00000 -0.00002 -0.00002 2.13577 A14 2.21475 0.00001 0.00000 0.00002 0.00002 2.21478 A15 1.96512 0.00001 0.00000 0.00002 0.00002 1.96515 A16 1.87916 -0.00001 0.00000 -0.00004 -0.00004 1.87912 A17 1.88417 0.00001 0.00000 0.00004 0.00004 1.88422 A18 1.93330 0.00000 0.00000 0.00001 0.00001 1.93331 A19 1.90823 -0.00001 0.00000 -0.00002 -0.00002 1.90821 A20 1.89181 -0.00000 0.00000 -0.00001 -0.00001 1.89180 A21 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A22 1.92695 0.00000 0.00000 0.00001 0.00001 1.92697 A23 1.86482 -0.00000 0.00000 -0.00000 -0.00000 1.86482 A24 1.90449 -0.00001 0.00000 -0.00002 -0.00002 1.90446 A25 1.92292 0.00002 0.00000 0.00005 0.00005 1.92298 A26 1.92939 -0.00001 0.00000 -0.00003 -0.00003 1.92935 A27 1.93947 0.00000 0.00000 0.00001 0.00001 1.93948 A28 1.92617 0.00000 0.00000 0.00001 0.00001 1.92619 A29 1.88063 -0.00001 0.00000 -0.00002 -0.00002 1.88060 A30 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A31 1.90419 0.00000 0.00000 0.00001 0.00001 1.90420 A32 1.88862 -0.00000 0.00000 -0.00000 -0.00000 1.88862 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A34 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A35 1.93159 -0.00000 0.00000 -0.00001 -0.00001 1.93159 A36 1.89362 -0.00000 0.00000 -0.00000 -0.00000 1.89362 A37 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A38 1.88847 0.00000 0.00000 0.00000 0.00000 1.88847 A39 1.98745 0.00000 0.00000 0.00002 0.00002 1.98746 A40 2.14101 -0.00001 0.00000 -0.00002 -0.00002 2.14099 A41 2.15472 0.00000 0.00000 0.00000 0.00000 2.15472 A42 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93214 A43 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A44 2.24942 0.00001 0.00000 0.00002 0.00002 2.24944 A45 1.99133 0.00001 0.00000 0.00005 0.00005 1.99138 A46 2.08860 -0.00000 0.00000 -0.00001 -0.00001 2.08859 A47 2.20322 -0.00001 0.00000 -0.00004 -0.00004 2.20318 A48 2.11561 -0.00002 0.00000 -0.00007 -0.00007 2.11554 A49 2.09692 -0.00002 0.00000 -0.00006 -0.00006 2.09686 A50 2.07065 0.00004 0.00000 0.00013 0.00013 2.07078 A51 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A52 2.09716 0.00001 0.00000 0.00002 0.00002 2.09718 A53 2.07475 -0.00001 0.00000 -0.00004 -0.00004 2.07471 A54 2.09219 -0.00004 0.00000 -0.00012 -0.00012 2.09207 A55 2.09997 0.00002 0.00000 0.00005 0.00005 2.10002 A56 2.09101 0.00002 0.00000 0.00006 0.00006 2.09108 A57 2.09638 -0.00002 0.00000 -0.00005 -0.00005 2.09633 A58 2.09760 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A59 2.08921 0.00002 0.00000 0.00007 0.00007 2.08928 A60 2.09238 -0.00004 0.00000 -0.00013 -0.00013 2.09225 A61 2.09081 0.00002 0.00000 0.00007 0.00007 2.09088 A62 2.10000 0.00002 0.00000 0.00006 0.00006 2.10005 A63 2.11071 0.00001 0.00000 0.00002 0.00002 2.11073 A64 2.08073 0.00001 0.00000 0.00002 0.00002 2.08075 A65 2.09173 -0.00001 0.00000 -0.00004 -0.00004 2.09169 A66 2.10485 0.00000 0.00000 0.00001 0.00001 2.10486 A67 2.13645 -0.00000 0.00000 -0.00001 -0.00001 2.13644 A68 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 A69 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A72 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A73 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 A74 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A75 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A76 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11990 A80 2.08274 0.00000 0.00000 0.00000 0.00000 2.08274 A81 2.07823 -0.00000 0.00000 -0.00001 -0.00001 2.07821 A82 2.05383 0.00000 0.00000 0.00001 0.00001 2.05383 A83 2.15085 0.00000 0.00000 0.00001 0.00001 2.15086 A84 3.14151 -0.00001 0.00000 -0.00003 -0.00003 3.14147 A85 3.14176 -0.00000 0.00000 -0.00001 -0.00001 3.14175 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13749 -0.00000 0.00000 -0.00001 -0.00001 3.13748 D3 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D4 -3.12111 -0.00000 0.00000 -0.00001 -0.00001 -3.12111 D5 1.24315 -0.00001 0.00000 -0.00004 -0.00004 1.24312 D6 -0.85663 -0.00000 0.00000 -0.00001 -0.00001 -0.85665 D7 -2.95553 0.00001 0.00000 0.00002 0.00002 -2.95550 D8 0.00902 0.00001 0.00000 0.00002 0.00002 0.00904 D9 3.04967 -0.00003 0.00000 -0.00011 -0.00011 3.04956 D10 -0.01105 -0.00001 0.00000 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-3.14118 0.00000 0.00000 0.00001 0.00001 -3.14118 D30 1.16003 0.00015 0.00000 0.00048 0.00048 1.16050 D31 -3.00978 0.00015 0.00000 0.00048 0.00048 -3.00930 D32 -0.88850 0.00014 0.00000 0.00045 0.00045 -0.88805 D33 -3.01788 0.00014 0.00000 0.00044 0.00044 -3.01743 D34 -0.90450 0.00014 0.00000 0.00044 0.00044 -0.90405 D35 1.21678 0.00013 0.00000 0.00042 0.00042 1.21720 D36 -0.93419 0.00013 0.00000 0.00042 0.00042 -0.93377 D37 1.17919 0.00013 0.00000 0.00042 0.00042 1.17961 D38 -2.98272 0.00012 0.00000 0.00040 0.00040 -2.98232 D39 -1.00498 0.00001 0.00000 0.00004 0.00004 -1.00494 D40 1.13424 0.00001 0.00000 0.00005 0.00005 1.13429 D41 -3.09021 0.00001 0.00000 0.00004 0.00004 -3.09017 D42 -3.11113 0.00002 0.00000 0.00005 0.00005 -3.11107 D43 -0.97191 0.00002 0.00000 0.00006 0.00006 -0.97185 D44 1.08682 0.00002 0.00000 0.00005 0.00005 1.08688 D45 1.05470 0.00001 0.00000 0.00002 0.00002 1.05473 D46 -3.08926 0.00001 0.00000 0.00003 0.00003 -3.08923 D47 -1.03053 0.00001 0.00000 0.00002 0.00002 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0.00005 1.27695 D67 0.22054 0.00002 0.00000 0.00006 0.00006 0.22061 D68 -2.92551 0.00001 0.00000 0.00005 0.00005 -2.92546 D69 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D70 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D71 3.11571 0.00000 0.00000 0.00000 0.00000 3.11571 D72 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D73 3.00835 -0.00000 0.00000 -0.00000 -0.00000 3.00835 D74 -0.13395 -0.00000 0.00000 -0.00000 -0.00000 -0.13395 D75 -0.14237 0.00000 0.00000 0.00000 0.00000 -0.14237 D76 2.99851 0.00000 0.00000 0.00000 0.00000 2.99851 D77 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D78 -0.01579 0.00000 0.00000 0.00000 0.00000 -0.01579 D79 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D80 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D81 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D82 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00282 D83 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D84 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D85 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D86 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D87 -3.12809 0.00000 0.00000 0.00000 0.00000 -3.12809 D88 0.00840 -0.00000 0.00000 -0.00000 -0.00000 0.00840 D89 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D90 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D98 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D99 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.11786 -0.00002 0.00000 -0.00005 -0.00005 -3.11790 D102 0.02143 -0.00001 0.00000 -0.00004 -0.00004 0.02140 D103 -0.00609 -0.00000 0.00000 -0.00001 -0.00001 -0.00610 D104 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D105 0.00220 0.00003 0.00000 0.00008 0.00008 0.00228 D106 3.11760 0.00001 0.00000 0.00004 0.00004 3.11765 D107 -3.10898 0.00002 0.00000 0.00005 0.00005 -3.10894 D108 0.00642 0.00000 0.00000 0.00001 0.00001 0.00643 D109 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D110 0.00152 0.00000 0.00000 0.00001 0.00001 0.00152 D111 0.00272 -0.00000 0.00000 -0.00001 -0.00001 0.00271 D112 -3.13776 -0.00000 0.00000 -0.00001 -0.00001 -3.13776 D113 -3.13734 0.00000 0.00000 0.00001 0.00001 -3.13733 D114 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D115 0.00314 0.00000 0.00000 0.00001 0.00001 0.00314 D116 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D117 -0.00292 -0.00000 0.00000 -0.00001 -0.00001 -0.00294 D118 3.13318 -0.00001 0.00000 -0.00002 -0.00002 3.13316 D119 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D120 -0.00459 -0.00000 0.00000 -0.00001 -0.00001 -0.00460 D121 3.11384 -0.00001 0.00000 -0.00003 -0.00003 3.11380 D122 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D123 -0.02238 -0.00001 0.00000 -0.00003 -0.00003 -0.02241 D124 -3.13813 0.00000 0.00000 0.00001 0.00001 -3.13812 Item Value Threshold Converged? Maximum Force 0.015511 0.000002 NO RMS Force 0.000963 0.000001 NO Maximum Displacement 0.031972 0.000006 NO RMS Displacement 0.003176 0.000004 NO Predicted change in Energy=-8.140000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.897059 8.113432 6.742029 2 9 0 -1.858637 10.902993 2.954906 3 9 0 2.407027 9.385759 -0.039123 4 8 0 1.165800 8.350236 4.471906 5 7 0 1.092966 11.274260 4.967743 6 7 0 2.345050 11.034071 5.437496 7 7 0 2.314770 12.903973 4.139258 8 7 0 -0.468366 7.311854 6.525034 9 7 0 3.567028 3.991552 12.059992 10 6 0 3.028352 12.042291 4.911527 11 6 0 1.100515 12.380572 4.195705 12 6 0 0.005118 10.349312 5.198067 13 6 0 0.028903 9.146120 4.220037 14 6 0 -1.276546 8.307053 4.408731 15 6 0 -1.280995 7.082346 3.494722 16 6 0 -1.423524 7.885243 5.840904 17 6 0 -2.154429 7.389057 8.104101 18 6 0 -0.859403 7.026119 7.816220 19 6 0 2.822342 4.502407 11.348145 20 6 0 0.082258 6.381361 8.732377 21 6 0 -0.222400 6.218850 10.093723 22 6 0 0.669054 5.603497 10.954048 23 6 0 1.900604 5.134453 10.467323 24 6 0 2.218162 5.293997 9.109509 25 6 0 1.316661 5.910230 8.258066 26 6 0 0.144295 9.637865 2.786694 27 6 0 1.236285 9.274642 1.996573 28 6 0 1.341280 9.754383 0.699928 29 6 0 0.395115 10.597313 0.137040 30 6 0 -0.695093 10.971563 0.915337 31 6 0 -0.797723 10.491038 2.210598 32 1 0 4.086008 12.161108 5.103647 33 1 0 0.206162 12.761730 3.720942 34 1 0 1.003159 7.902327 5.321929 35 1 0 -2.125309 8.948355 4.152303 36 1 0 -2.707061 7.258355 9.023293 37 1 0 -1.163802 6.586475 10.489491 38 1 0 0.423968 5.485421 12.004029 39 1 0 3.168486 4.931864 8.731961 40 1 0 1.560075 6.027951 7.207789 41 1 0 1.998209 8.620809 2.401367 42 1 0 0.512493 10.952057 -0.880230 43 1 0 -1.462622 11.634315 0.532479 44 1 0 -0.929169 10.906530 5.103811 45 1 0 0.085980 9.983007 6.224092 46 1 0 -0.411573 6.453004 3.699187 47 1 0 -2.183657 6.487506 3.650507 48 1 0 -1.248114 7.384357 2.444745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816874 0.000000 3 F 8.702653 5.427900 0.000000 4 O 4.660082 4.238524 4.791904 0.000000 5 N 5.390660 3.591840 5.510164 2.966661 0.000000 6 N 6.140981 4.883791 5.719627 3.086416 1.358703 7 N 7.542338 4.777441 5.463077 4.708218 2.198900 8 N 2.566742 5.251185 7.460370 2.822068 4.534707 9 N 9.330330 12.653397 13.297807 9.074308 10.462257 10 C 7.341469 5.386003 5.652623 4.158562 2.082967 11 C 6.377527 3.532620 5.348798 4.040317 1.349084 12 C 3.975627 2.968487 5.841725 2.422973 1.446371 13 C 3.998517 2.872275 4.883989 1.410463 2.494048 14 C 2.847425 3.031723 5.875009 2.443545 3.838150 15 C 3.770915 3.901592 5.603150 2.923908 5.037621 16 C 1.742240 4.198229 7.176308 2.965632 4.310518 17 C 1.712151 6.240950 9.544936 5.014043 5.956267 18 C 2.547190 6.297698 8.828584 4.127853 5.474693 19 C 8.183359 11.546668 12.397157 8.051868 9.463523 20 C 3.979684 7.588900 9.558775 4.816860 6.255754 21 C 4.687974 8.693744 10.936991 6.170472 7.318676 22 C 6.062842 9.922710 11.754824 7.057584 8.256700 23 C 6.765331 10.190405 11.345284 6.842968 8.282203 24 C 6.302353 9.271476 10.023755 5.652912 7.360966 25 C 4.990782 7.945673 9.061543 4.506816 6.296752 26 C 5.217126 2.374990 3.628879 2.354019 2.886995 27 C 6.399398 3.626082 2.350966 2.643250 3.584252 28 C 7.560636 4.079669 1.348294 4.028678 4.537172 29 C 7.786781 3.621216 2.355140 4.943114 4.927570 30 C 6.853313 2.349122 3.612328 4.794107 4.439682 31 C 5.531193 1.359868 4.068575 3.681300 3.433656 32 H 8.235970 6.445056 6.080264 4.842463 3.124623 33 H 6.353237 2.881859 5.511722 4.576695 2.133894 34 H 4.156074 4.774586 5.736924 0.974481 3.391673 35 H 2.828316 2.307701 6.188817 3.360253 4.053649 36 H 2.443649 7.129413 10.621070 6.075062 6.856761 37 H 4.402187 8.711205 11.464665 6.689486 7.586701 38 H 6.754577 10.791061 12.813379 8.092611 9.136056 39 H 7.132534 9.710855 9.866556 5.817566 7.661795 40 H 4.942895 7.317147 8.031808 3.610196 5.723614 41 H 6.562197 4.515532 2.590034 2.247943 3.800862 42 H 8.819391 4.509205 2.598078 5.986789 5.885537 43 H 7.280984 2.561213 4.511864 5.763061 5.131495 44 H 3.789162 2.341307 6.316069 3.364943 2.059798 45 H 3.558384 3.913501 6.706104 2.627186 2.063920 46 H 4.265390 4.738180 5.524539 2.585477 5.207436 47 H 3.565121 4.481744 6.564117 3.919608 5.948477 48 H 4.660174 3.607465 4.851316 3.296860 5.193989 6 7 8 9 10 6 N 0.000000 7 N 2.276593 0.000000 8 N 4.790923 6.686521 0.000000 9 N 9.744114 11.989055 7.612134 0.000000 10 C 1.326670 1.359446 6.099793 10.779848 0.000000 11 C 2.214493 1.323462 5.794745 11.760373 2.084080 12 C 2.449796 3.603035 3.348310 10.009712 3.476812 13 C 3.226624 4.399225 2.987443 10.027602 4.226424 14 C 4.648757 5.839679 2.474330 10.031229 5.721622 15 C 5.704270 6.872867 3.145763 10.316016 6.721522 16 C 4.927475 6.485222 1.307339 8.873754 6.161493 17 C 6.375125 8.130685 2.311325 7.741265 7.662006 18 C 5.656017 7.625261 1.379028 6.841893 6.979532 19 C 8.821916 11.082058 6.479518 1.149894 9.915762 20 C 6.133855 8.284041 2.457920 5.378460 7.438044 21 C 7.173465 9.305040 3.740414 4.815271 8.446005 22 C 7.920381 10.121596 4.881432 3.495673 9.139826 23 C 7.765448 10.029027 5.088687 2.572895 8.936269 24 C 6.815293 9.089800 4.238949 3.495877 7.988675 25 C 5.938598 8.177607 2.855569 4.816650 7.192454 26 C 3.717454 4.148235 4.445319 11.383761 4.314390 27 C 4.020560 4.350434 5.221621 11.602406 4.400948 28 C 5.008963 4.764094 6.570588 12.931173 5.081171 29 C 5.664613 5.002350 7.235074 13.994781 5.640711 30 C 5.449431 4.815304 6.701758 13.823515 5.565971 31 C 4.537045 4.385157 5.369361 12.581929 4.933584 32 H 2.100620 2.149228 6.802787 10.742519 1.081510 33 H 3.241328 2.154402 6.165960 12.559905 3.146401 34 H 3.409083 5.304291 1.990353 8.201774 4.627001 35 H 5.097650 5.946544 3.324673 10.931795 6.058802 36 H 7.255190 8.996977 3.354984 7.697905 8.525703 37 H 7.590508 9.609200 4.089832 5.619685 8.857413 38 H 8.808940 10.975640 5.843929 3.480460 10.003946 39 H 6.983443 9.239929 4.874584 3.481209 8.073012 40 H 5.367621 7.567373 2.495824 5.631932 6.603101 41 H 3.893868 4.633139 4.980159 10.824983 4.366765 42 H 6.578651 5.679210 8.309698 15.007604 6.408010 43 H 6.238417 5.374902 7.455396 14.717091 6.285805 44 H 3.293649 3.929794 3.892802 10.789864 4.121759 45 H 2.612827 4.224463 2.744617 9.059412 3.823745 46 H 5.621998 7.017238 2.954025 9.580767 6.674053 47 H 6.661364 7.851483 3.447416 10.489023 7.720806 48 H 5.931930 6.784665 4.154759 11.276068 6.787453 11 12 13 14 15 11 C 0.000000 12 C 2.516077 0.000000 13 C 3.407437 1.550735 0.000000 14 C 4.721161 2.537033 1.563277 0.000000 15 C 5.850997 3.902376 2.549721 1.528182 0.000000 16 C 5.411603 2.919914 2.515266 1.500215 2.483853 17 C 7.126391 4.676729 4.789589 3.907577 4.701418 18 C 6.754227 4.318071 4.268023 3.664120 4.342378 19 C 10.779035 8.941281 8.954178 8.912445 9.228744 20 C 7.590045 5.314314 5.292254 4.924282 5.457368 21 C 8.631544 6.409363 6.567514 6.147434 6.738921 22 C 9.580716 7.489653 7.635894 7.344096 7.850556 23 C 9.616631 7.651972 7.656717 7.540968 7.907845 24 C 8.695640 6.764107 6.598381 6.587017 6.853329 25 C 7.642960 5.548801 5.332446 5.223683 5.550776 26 C 3.228329 2.517984 1.519737 2.533941 3.010554 27 C 3.808073 3.594475 2.533394 3.615115 3.658868 28 C 4.378960 4.729960 3.805718 4.764767 4.671936 29 C 4.488916 5.082085 4.348671 5.127094 5.141825 30 C 3.996289 4.383978 3.844145 4.431874 4.703458 31 C 3.333811 3.096710 2.555379 3.135419 3.674467 32 H 3.128209 4.466002 5.131376 6.640303 7.562220 33 H 1.081918 2.835856 3.654197 4.745064 5.875221 34 H 4.618716 2.645593 1.926230 2.488933 3.037830 35 H 4.710407 2.755907 2.164331 1.094268 2.151110 36 H 8.002521 5.616252 5.841268 4.943715 5.712244 37 H 8.849319 6.597309 6.876073 6.320501 7.013302 38 H 10.438906 8.375798 8.610884 8.279003 8.824135 39 H 8.963112 7.200281 6.926355 7.059782 7.200772 40 H 7.045541 5.013086 4.581935 4.590801 4.792733 41 H 4.261611 3.844693 2.731608 3.853826 3.783579 42 H 5.305802 6.129145 5.432126 6.178173 6.109949 43 H 4.532747 5.056995 4.691892 5.111813 5.433995 44 H 2.667785 1.091911 2.190434 2.713133 4.163813 45 H 3.300297 1.092450 2.172527 2.821495 4.210928 46 H 6.137509 4.195413 2.778161 2.165440 1.092598 47 H 6.768402 4.700981 3.505427 2.169909 1.092201 48 H 5.791726 4.235839 2.808246 2.170120 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.429503 0.000000 18 C 2.226702 1.375388 0.000000 19 C 7.733089 6.604909 5.692000 0.000000 20 C 3.590217 2.532380 1.463483 4.228566 0.000000 21 C 4.722926 3.010102 2.498895 3.713517 1.404453 22 C 5.977415 4.391182 3.769085 2.450379 2.425948 23 C 6.326170 5.206855 4.269003 1.423001 2.805565 24 C 5.537166 4.951734 3.760884 2.450131 2.426247 25 C 4.153548 3.776122 2.485094 3.714516 1.403811 26 C 3.854600 6.214185 5.755411 10.336504 6.779367 27 C 4.876874 7.235626 6.581494 10.617990 7.421180 28 C 6.129230 8.522707 7.932720 11.965005 8.802423 29 C 6.572430 8.959194 8.561370 12.989542 9.578724 30 C 5.858088 8.163476 7.950831 12.769722 9.098370 31 C 4.512308 6.796788 6.590332 11.509272 7.758699 32 H 7.012953 8.409414 7.627795 9.962244 7.912216 33 H 5.561497 7.324623 7.127690 11.542749 8.114120 34 H 2.481616 4.239610 3.233940 7.154311 3.846109 35 H 2.115203 4.248408 4.326869 9.799278 5.695603 36 H 3.488273 1.080462 2.219188 6.601097 2.938375 37 H 4.833592 2.704730 2.726229 4.579298 2.163836 38 H 6.867058 5.047910 4.643117 2.673705 3.409278 39 H 6.177962 5.896221 4.631239 2.673700 3.409669 40 H 3.770912 4.056295 2.687081 4.589461 2.152489 41 H 4.907110 7.161201 6.326896 9.883586 6.983386 42 H 7.637221 10.026248 9.639675 14.016652 10.652632 43 H 6.498957 8.708058 8.640152 13.645647 9.859945 44 H 3.148948 4.782847 4.734936 9.699399 5.887838 45 H 2.612671 3.909277 3.488812 7.986274 4.389004 46 H 2.768087 4.828770 4.180787 8.530510 5.057866 47 H 2.707270 4.544024 4.404193 9.394375 5.565163 48 H 3.437376 5.731470 5.397423 10.205135 6.504630 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.413014 1.404855 0.000000 24 C 2.789331 2.428549 1.403551 0.000000 25 C 2.415282 2.789587 2.413221 1.384702 0.000000 26 C 8.075692 9.124537 9.075098 7.946578 6.723512 27 C 8.776643 9.697187 9.451777 8.209962 7.108589 28 C 10.158173 11.082812 10.819362 9.559551 8.479598 29 C 10.894393 11.917252 11.782363 10.580825 9.421733 30 C 10.346713 11.465284 11.491297 10.385868 9.142205 31 C 8.984779 10.123607 10.205267 9.148758 7.875677 32 H 8.875453 9.428946 9.105981 8.166577 7.529483 33 H 9.143592 10.186874 10.322797 9.426125 8.292271 34 H 5.206353 6.092374 5.911143 4.756614 3.561971 35 H 6.809679 8.078384 8.404362 7.536177 6.159112 36 H 2.898263 4.226645 5.275107 5.303202 4.312000 37 H 1.085366 2.131061 3.391083 3.874600 3.404300 38 H 2.145922 1.084651 2.159883 3.410867 3.874222 39 H 3.874124 3.411147 2.158715 1.084804 2.147331 40 H 3.397392 3.874085 3.396889 2.142033 1.084523 41 H 8.358998 9.166197 8.787710 7.491009 6.489428 42 H 11.973761 12.987753 12.827249 11.606801 10.467815 43 H 11.058155 12.227997 12.339393 11.283317 10.008710 44 H 6.882811 8.056163 8.372082 7.579699 6.321084 45 H 5.407219 6.472447 6.693753 5.904120 4.715839 46 H 6.401617 7.383931 7.272717 6.126205 4.905587 47 H 6.740455 7.890573 8.061074 7.113450 5.815073 48 H 7.804957 8.902541 8.907202 7.797676 6.522716 26 27 28 29 30 26 C 0.000000 27 C 1.395946 0.000000 28 C 2.408515 1.386529 0.000000 29 C 2.829155 2.432054 1.386579 0.000000 30 C 2.446487 2.789055 2.382172 1.390814 0.000000 31 C 1.395416 2.379624 2.720315 2.394535 1.385329 32 H 5.222272 5.109453 5.720017 6.382423 6.466520 33 H 3.261162 4.024225 4.411253 4.191034 3.447953 34 H 3.190165 3.604940 4.990724 5.875009 5.632257 35 H 2.737045 4.006739 4.958409 5.019357 4.076375 36 H 7.258613 8.306033 9.586325 9.986872 9.141929 37 H 8.387799 9.225851 10.589930 11.211168 10.541020 38 H 10.113371 10.731600 12.118094 12.921211 12.422123 39 H 8.163233 8.243699 9.545100 10.661218 10.606828 40 H 5.880646 6.148384 7.502428 8.498923 8.313846 41 H 2.149391 1.082537 2.147427 3.406414 3.871460 42 H 3.912672 3.407871 2.149002 1.083724 2.163956 43 H 3.413134 3.872432 3.379948 2.164009 1.083939 44 H 2.851468 4.123977 5.086902 5.149579 4.195514 45 H 3.455174 4.438119 5.669607 6.125777 5.456207 46 H 3.359312 3.684559 4.792406 5.524032 5.314845 47 H 4.011271 4.711649 5.639467 5.990412 5.459281 48 H 2.670961 3.153771 3.919996 4.283548 3.938650 31 32 33 34 35 31 C 0.000000 32 H 5.916899 0.000000 33 H 2.906023 4.162430 0.000000 34 H 4.430009 5.262017 5.178046 0.000000 35 H 2.812930 7.057428 4.490396 3.499930 0.000000 36 H 7.778729 9.249129 8.178565 5.280201 5.188552 37 H 9.160770 9.361856 9.264116 5.755944 6.831026 38 H 11.066166 10.275729 11.027314 7.129331 8.952113 39 H 9.442637 8.140545 9.756663 5.014041 8.070299 40 H 7.102836 6.958690 7.702919 2.716599 5.607746 41 H 3.369182 4.918834 4.701058 3.167968 4.491823 42 H 3.388571 7.073796 4.953740 6.928808 6.024883 43 H 2.136646 7.208355 3.771233 6.553369 4.555948 44 H 2.925850 5.169716 2.577416 3.578646 2.484063 45 H 4.140914 4.690388 3.741859 2.446292 3.201971 46 H 4.320964 7.401567 6.338936 2.595245 3.060880 47 H 4.474642 8.579631 6.714320 3.866674 2.512168 48 H 3.147879 7.638060 5.714870 3.689811 2.476150 36 37 38 39 40 36 H 0.000000 37 H 2.232220 0.000000 38 H 4.672411 2.455028 0.000000 39 H 6.326095 4.959372 4.306417 0.000000 40 H 4.797749 4.301282 4.958729 2.472143 0.000000 41 H 8.236853 8.919337 10.223502 7.419857 5.478737 42 H 11.049376 12.293853 13.996287 11.648658 9.526820 43 H 9.632838 11.167456 13.151600 11.558612 9.226472 44 H 5.642022 6.908218 8.878762 8.102524 5.867163 45 H 4.802117 5.593926 7.331451 6.426919 4.333945 46 H 5.853542 6.833147 8.402663 6.360779 4.047019 47 H 5.452979 6.915316 8.808247 7.542322 5.184687 48 H 6.739562 8.084656 9.888464 8.065368 5.693185 41 42 43 44 45 41 H 0.000000 42 H 4.290798 0.000000 43 H 4.954929 2.522361 0.000000 44 H 4.593177 6.155421 4.659541 0.000000 45 H 4.486137 7.182782 6.125312 1.771568 0.000000 46 H 3.491528 6.485864 6.162689 4.698380 4.368482 47 H 4.857915 6.908619 6.060663 4.818051 4.898278 48 H 3.474091 5.184947 4.665289 4.424711 4.776636 46 47 48 46 H 0.000000 47 H 1.773088 0.000000 48 H 1.772242 1.770154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405865 0.0701594 0.0646710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7882550519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.000633 0.000214 -0.000279 Rot= 1.000000 0.000002 0.000015 0.000019 Ang= 0.00 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2269 202. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28906404 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005574 0.000007949 -0.000061716 2 9 0.000011103 0.000022339 0.000010995 3 9 -0.000000370 -0.000000080 -0.000002523 4 8 -0.000059311 -0.000058440 0.000097676 5 7 -0.000127566 0.000161893 0.000041989 6 7 0.000031386 -0.000066143 -0.000123437 7 7 0.000005931 -0.000006985 -0.000008193 8 7 -0.000001145 0.000022974 0.000023785 9 7 0.030527151 -0.020940434 0.029157251 10 6 0.000003158 -0.000007237 -0.000018148 11 6 -0.000019970 0.000036730 0.000042259 12 6 -0.000011382 -0.000043639 -0.000047352 13 6 0.000016446 -0.000020282 -0.000002764 14 6 -0.000045765 0.000018799 -0.000109487 15 6 -0.000006790 0.000002290 0.000004881 16 6 -0.000055391 0.000046187 -0.000010419 17 6 0.000051289 -0.000024886 0.000000999 18 6 -0.000075824 0.000025347 -0.000009541 19 6 -0.029691795 0.020372690 -0.028367977 20 6 0.000133360 -0.000082845 0.000115480 21 6 -0.000087456 0.000097569 -0.000228456 22 6 0.000598611 -0.000235750 -0.000198432 23 6 -0.001010888 0.000698978 -0.000985162 24 6 -0.000123161 -0.000091813 0.000661262 25 6 -0.000219790 0.000116474 -0.000071375 26 6 0.000159077 0.000033476 0.000028228 27 6 -0.000042848 -0.000064371 -0.000026810 28 6 -0.000007397 -0.000002348 -0.000001066 29 6 -0.000002866 -0.000003383 -0.000001825 30 6 -0.000007171 -0.000003088 -0.000000247 31 6 0.000024132 0.000030781 0.000008633 32 1 -0.000000334 0.000001664 -0.000000106 33 1 -0.000005725 0.000000378 0.000009496 34 1 -0.000008950 -0.000002170 0.000012391 35 1 0.000009102 0.000011651 -0.000011945 36 1 0.000007536 -0.000000343 -0.000000742 37 1 -0.000018494 0.000015171 -0.000017525 38 1 0.000001836 -0.000004800 0.000023893 39 1 0.000023726 -0.000009025 -0.000005487 40 1 -0.000017890 0.000011638 -0.000015055 41 1 0.000001040 0.000003761 0.000001261 42 1 -0.000004248 -0.000001632 -0.000000966 43 1 -0.000001333 0.000002014 0.000001320 44 1 -0.000085423 -0.000133588 0.000071742 45 1 0.000142692 0.000065914 0.000011987 46 1 -0.000002927 -0.000002983 0.000003745 47 1 -0.000003414 0.000002208 0.000000403 48 1 0.000003621 -0.000002609 -0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.030527151 RMS 0.005480860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047121526 RMS 0.002924072 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 -- RFO/linear search Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99938. Iteration 1 RMS(Cart)= 0.01963417 RMS(Int)= 0.00009504 Iteration 2 RMS(Cart)= 0.00015073 RMS(Int)= 0.00000000 Iteration 3 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 3.29236 -0.00004 -0.00007 0.00000 -0.00007 3.29228 R2 3.23550 0.00007 0.00028 0.00000 0.00028 3.23578 R3 2.56978 0.00000 0.00070 0.00000 0.00070 2.57048 R4 2.54791 0.00000 -0.00105 0.00000 -0.00105 2.54686 R5 2.66539 -0.00000 -0.00075 0.00000 -0.00075 2.66464 R6 1.84150 0.00001 -0.00051 0.00000 -0.00051 1.84099 R7 2.56758 -0.00000 0.00007 0.00000 0.00007 2.56765 R8 2.54940 0.00000 0.00029 0.00000 0.00029 2.54969 R9 2.73325 0.00000 -0.00017 0.00000 -0.00017 2.73307 R10 2.50704 0.00000 -0.00009 0.00000 -0.00009 2.50696 R11 2.56898 -0.00000 -0.00004 0.00000 -0.00004 2.56894 R12 2.50098 0.00000 -0.00012 0.00000 -0.00012 2.50086 R13 2.47051 0.00004 0.00036 0.00000 0.00036 2.47087 R14 2.60598 0.00001 -0.00020 0.00000 -0.00020 2.60578 R15 2.17298 0.04712 0.03684 0.00000 0.03684 2.20983 R16 2.04376 0.00000 -0.00003 0.00000 -0.00003 2.04373 R17 2.04453 0.00000 -0.00030 0.00000 -0.00030 2.04422 R18 2.93046 0.00000 0.00103 0.00000 0.00103 2.93149 R19 2.06341 -0.00000 -0.00034 0.00000 -0.00034 2.06307 R20 2.06443 -0.00000 0.00006 0.00000 0.00006 2.06449 R21 2.95417 -0.00001 0.00232 0.00000 0.00232 2.95649 R22 2.87189 0.00000 0.00035 0.00000 0.00035 2.87224 R23 2.88785 -0.00000 -0.00041 0.00000 -0.00041 2.88744 R24 2.83500 0.00000 0.00020 0.00000 0.00020 2.83520 R25 2.06787 0.00000 -0.00017 0.00000 -0.00017 2.06770 R26 2.06471 0.00000 -0.00002 0.00000 -0.00002 2.06470 R27 2.06396 0.00000 -0.00030 0.00000 -0.00030 2.06366 R28 2.06555 0.00000 0.00002 0.00000 0.00002 2.06558 R29 2.59911 -0.00002 -0.00003 0.00000 -0.00003 2.59908 R30 2.04178 -0.00000 0.00005 0.00000 0.00005 2.04182 R31 2.76558 0.00013 0.00019 0.00000 0.00019 2.76577 R32 2.68908 0.00128 0.00069 0.00000 0.00069 2.68977 R33 2.65403 -0.00018 0.00008 0.00000 0.00008 2.65411 R34 2.65282 -0.00018 0.00042 0.00000 0.00042 2.65324 R35 2.61405 0.00024 -0.00006 0.00000 -0.00006 2.61399 R36 2.05104 0.00002 -0.00009 0.00000 -0.00009 2.05095 R37 2.65479 -0.00047 0.00012 0.00000 0.00012 2.65491 R38 2.04969 0.00002 0.00006 0.00000 0.00006 2.04975 R39 2.65233 -0.00048 -0.00019 0.00000 -0.00019 2.65214 R40 2.61671 0.00023 -0.00010 0.00000 -0.00010 2.61660 R41 2.04998 0.00002 0.00017 0.00000 0.00017 2.05015 R42 2.04945 0.00001 0.00001 0.00000 0.00001 2.04946 R43 2.63796 0.00000 -0.00006 0.00000 -0.00006 2.63789 R44 2.63695 0.00000 -0.00029 0.00000 -0.00029 2.63666 R45 2.62016 0.00000 0.00039 0.00000 0.00039 2.62055 R46 2.04570 0.00000 0.00008 0.00000 0.00008 2.04577 R47 2.62025 -0.00000 0.00046 0.00000 0.00046 2.62071 R48 2.62826 0.00000 -0.00021 0.00000 -0.00021 2.62805 R49 2.04794 0.00000 0.00010 0.00000 0.00010 2.04804 R50 2.61789 0.00000 -0.00014 0.00000 -0.00014 2.61776 R51 2.04835 0.00000 -0.00006 0.00000 -0.00006 2.04829 A1 1.56001 -0.00001 0.00022 0.00000 0.00022 1.56023 A2 1.85521 -0.00001 0.00096 0.00000 0.00096 1.85617 A3 1.91523 -0.00000 -0.00034 0.00000 -0.00034 1.91489 A4 2.12351 0.00001 -0.00168 0.00000 -0.00168 2.12183 A5 2.23923 -0.00001 0.00256 0.00000 0.00256 2.24178 A6 1.77544 0.00000 0.00072 0.00000 0.00072 1.77616 A7 1.77899 -0.00000 0.00077 0.00000 0.00077 1.77976 A8 1.95376 0.00004 -0.00035 0.00000 -0.00035 1.95341 A9 2.02258 0.00000 -0.00085 0.00000 -0.00085 2.02173 A10 2.11385 0.00000 0.00022 0.00000 0.00022 2.11407 A11 2.14672 -0.00000 0.00064 0.00000 0.00064 2.14735 A12 1.93248 0.00000 -0.00031 0.00000 -0.00031 1.93217 A13 2.13577 -0.00001 -0.00000 0.00000 -0.00000 2.13577 A14 2.21478 0.00001 0.00034 0.00000 0.00034 2.21512 A15 1.96515 0.00001 0.00048 0.00000 0.00048 1.96562 A16 1.87912 -0.00001 0.00129 0.00000 0.00129 1.88040 A17 1.88422 0.00002 -0.00059 0.00000 -0.00059 1.88363 A18 1.93331 0.00000 0.00050 0.00000 0.00050 1.93381 A19 1.90821 -0.00001 -0.00111 0.00000 -0.00111 1.90710 A20 1.89180 -0.00000 -0.00060 0.00000 -0.00060 1.89119 A21 1.91511 0.00000 0.00005 0.00000 0.00005 1.91516 A22 1.92697 -0.00000 -0.00034 0.00000 -0.00034 1.92662 A23 1.86482 -0.00000 0.00109 0.00000 0.00109 1.86591 A24 1.90446 -0.00001 -0.00001 0.00000 -0.00001 1.90445 A25 1.92298 0.00002 0.00136 0.00000 0.00136 1.92433 A26 1.92935 0.00000 -0.00211 0.00000 -0.00211 1.92724 A27 1.93948 0.00001 -0.00057 0.00000 -0.00057 1.93891 A28 1.92619 -0.00002 -0.00264 0.00000 -0.00264 1.92355 A29 1.88060 -0.00000 0.00013 0.00000 0.00013 1.88073 A30 1.92342 0.00001 0.00173 0.00000 0.00173 1.92515 A31 1.90420 -0.00000 0.00059 0.00000 0.00059 1.90479 A32 1.88862 0.00001 0.00079 0.00000 0.00079 1.88940 A33 1.92557 -0.00000 -0.00013 0.00000 -0.00013 1.92544 A34 1.93218 -0.00000 -0.00028 0.00000 -0.00028 1.93189 A35 1.93159 0.00001 0.00028 0.00000 0.00028 1.93187 A36 1.89362 0.00000 0.00001 0.00000 0.00001 1.89364 A37 1.89123 -0.00000 -0.00009 0.00000 -0.00009 1.89114 A38 1.88847 -0.00000 0.00021 0.00000 0.00021 1.88868 A39 1.98746 -0.00001 -0.00000 0.00000 -0.00000 1.98746 A40 2.14099 0.00002 0.00226 0.00000 0.00226 2.14325 A41 2.15472 -0.00001 -0.00225 0.00000 -0.00225 2.15247 A42 1.93214 0.00002 -0.00052 0.00000 -0.00052 1.93161 A43 2.10148 -0.00001 0.00013 0.00000 0.00013 2.10160 A44 2.24944 -0.00002 0.00036 0.00000 0.00036 2.24980 A45 1.99138 -0.00004 0.00066 0.00000 0.00066 1.99204 A46 2.08859 0.00001 -0.00070 0.00000 -0.00070 2.08789 A47 2.20318 0.00003 0.00005 0.00000 0.00005 2.20323 A48 2.11554 0.00007 0.00005 0.00000 0.00005 2.11559 A49 2.09686 0.00006 -0.00041 0.00000 -0.00041 2.09645 A50 2.07078 -0.00012 0.00036 0.00000 0.00036 2.07114 A51 2.11125 -0.00002 -0.00024 0.00000 -0.00024 2.11102 A52 2.09718 -0.00002 0.00008 0.00000 0.00008 2.09726 A53 2.07471 0.00004 0.00016 0.00000 0.00016 2.07486 A54 2.09207 0.00011 -0.00021 0.00000 -0.00021 2.09186 A55 2.10002 -0.00005 -0.00010 0.00000 -0.00010 2.09992 A56 2.09108 -0.00006 0.00032 0.00000 0.00032 2.09139 A57 2.09633 0.00005 -0.00029 0.00000 -0.00029 2.09604 A58 2.09758 0.00002 -0.00024 0.00000 -0.00024 2.09733 A59 2.08928 -0.00006 0.00054 0.00000 0.00054 2.08981 A60 2.09225 0.00012 -0.00023 0.00000 -0.00023 2.09203 A61 2.09088 -0.00006 0.00019 0.00000 0.00019 2.09107 A62 2.10005 -0.00005 0.00004 0.00000 0.00004 2.10009 A63 2.11073 -0.00002 -0.00021 0.00000 -0.00021 2.11051 A64 2.08075 -0.00001 -0.00016 0.00000 -0.00016 2.08058 A65 2.09169 0.00003 0.00038 0.00000 0.00038 2.09207 A66 2.10486 -0.00000 0.00156 0.00000 0.00156 2.10642 A67 2.13644 0.00001 -0.00139 0.00000 -0.00139 2.13504 A68 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 A69 2.09269 0.00000 0.00010 0.00000 0.00010 2.09279 A70 2.08988 -0.00000 -0.00031 0.00000 -0.00031 2.08957 A71 2.10061 -0.00000 0.00021 0.00000 0.00021 2.10082 A72 2.06902 0.00000 0.00040 0.00000 0.00040 2.06941 A73 2.07495 -0.00000 0.00023 0.00000 0.00023 2.07518 A74 2.13922 0.00000 -0.00063 0.00000 -0.00063 2.13859 A75 2.06156 -0.00000 0.00061 0.00000 0.00061 2.06217 A76 2.10151 0.00000 -0.00074 0.00000 -0.00074 2.10077 A77 2.12011 0.00000 0.00013 0.00000 0.00013 2.12024 A78 2.08054 -0.00000 -0.00050 0.00000 -0.00050 2.08003 A79 2.11990 -0.00000 0.00033 0.00000 0.00033 2.12022 A80 2.08274 0.00000 0.00018 0.00000 0.00018 2.08292 A81 2.07821 -0.00000 -0.00076 0.00000 -0.00076 2.07745 A82 2.05383 -0.00000 0.00040 0.00000 0.00040 2.05423 A83 2.15086 0.00000 0.00043 0.00000 0.00043 2.15129 A84 3.14147 0.00003 0.00120 0.00000 0.00120 3.14267 A85 3.14175 0.00001 -0.00362 0.00000 -0.00362 3.13813 D1 -0.00003 -0.00000 0.00060 0.00000 0.00060 0.00056 D2 3.13748 -0.00000 0.00806 0.00000 0.00806 -3.13765 D3 0.00470 0.00000 -0.00076 0.00000 -0.00076 0.00393 D4 -3.12111 0.00000 0.00131 0.00000 0.00131 -3.11981 D5 1.24312 -0.00001 0.00282 0.00000 0.00282 1.24593 D6 -0.85665 0.00000 0.00302 0.00000 0.00302 -0.85363 D7 -2.95550 0.00001 0.00510 0.00000 0.00510 -2.95040 D8 0.00904 0.00000 0.00058 0.00000 0.00058 0.00962 D9 3.04956 -0.00003 0.00613 0.00000 0.00613 3.05569 D10 -0.01107 -0.00001 -0.00032 0.00000 -0.00032 -0.01139 D11 -3.13509 -0.00001 -0.00207 0.00000 -0.00207 -3.13717 D12 -3.04302 0.00004 -0.00602 0.00000 -0.00602 -3.04904 D13 0.11614 0.00003 -0.00778 0.00000 -0.00778 0.10837 D14 -1.39820 0.00010 0.00833 0.00000 0.00833 -1.38987 D15 2.74891 0.00010 0.00650 0.00000 0.00650 2.75541 D16 0.70988 0.00010 0.00684 0.00000 0.00684 0.71672 D17 1.62208 0.00005 0.01475 0.00000 0.01475 1.63683 D18 -0.51400 0.00005 0.01292 0.00000 0.01292 -0.50108 D19 -2.55303 0.00006 0.01326 0.00000 0.01326 -2.53977 D20 -0.00453 -0.00000 -0.00068 0.00000 -0.00068 -0.00521 D21 3.12743 -0.00000 0.00039 0.00000 0.00039 3.12782 D22 -0.00175 -0.00000 0.00050 0.00000 0.00050 -0.00125 D23 -3.13351 0.00000 -0.00059 0.00000 -0.00059 -3.13410 D24 0.00758 0.00000 -0.00009 0.00000 -0.00009 0.00749 D25 3.13062 0.00001 0.00176 0.00000 0.00176 3.13238 D26 -0.00467 0.00000 -0.00025 0.00000 -0.00025 -0.00492 D27 3.14104 0.00000 -0.00777 0.00000 -0.00777 3.13327 D28 0.00848 -0.00000 -0.00036 0.00000 -0.00036 0.00813 D29 -3.14118 -0.00000 0.00060 0.00000 0.00060 -3.14058 D30 1.16050 0.00015 0.01503 0.00000 0.01503 1.17553 D31 -3.00930 0.00014 0.01463 0.00000 0.01463 -2.99467 D32 -0.88805 0.00014 0.01286 0.00000 0.01286 -0.87519 D33 -3.01743 0.00014 0.01736 0.00000 0.01736 -3.00007 D34 -0.90405 0.00013 0.01696 0.00000 0.01696 -0.88709 D35 1.21720 0.00013 0.01519 0.00000 0.01519 1.23239 D36 -0.93377 0.00013 0.01622 0.00000 0.01622 -0.91755 D37 1.17961 0.00012 0.01582 0.00000 0.01582 1.19542 D38 -2.98232 0.00013 0.01405 0.00000 0.01405 -2.96828 D39 -1.00494 0.00001 0.00608 0.00000 0.00608 -0.99885 D40 1.13429 0.00001 0.00607 0.00000 0.00607 1.14035 D41 -3.09017 0.00001 0.00561 0.00000 0.00561 -3.08456 D42 -3.11107 0.00001 0.00625 0.00000 0.00625 -3.10483 D43 -0.97185 0.00002 0.00623 0.00000 0.00623 -0.96562 D44 1.08688 0.00002 0.00578 0.00000 0.00578 1.09265 D45 1.05473 0.00000 0.00591 0.00000 0.00591 1.06064 D46 -3.08923 0.00001 0.00590 0.00000 0.00590 -3.08334 D47 -1.03051 0.00000 0.00544 0.00000 0.00544 -1.02507 D48 0.00255 0.00006 0.01256 0.00000 0.01256 0.01511 D49 -3.10759 0.00005 0.00550 0.00000 0.00550 -3.10209 D50 2.08202 0.00007 0.01401 0.00000 0.01401 2.09603 D51 -1.02812 0.00006 0.00695 0.00000 0.00695 -1.02117 D52 -2.09478 0.00007 0.01351 0.00000 0.01351 -2.08127 D53 1.07826 0.00006 0.00645 0.00000 0.00645 1.08472 D54 1.01981 -0.00000 -0.00025 0.00000 -0.00025 1.01956 D55 3.11617 -0.00000 -0.00050 0.00000 -0.00050 3.11567 D56 -1.07318 -0.00000 -0.00023 0.00000 -0.00023 -1.07341 D57 -1.12101 0.00001 0.00229 0.00000 0.00229 -1.11872 D58 0.97535 0.00001 0.00204 0.00000 0.00204 0.97739 D59 3.06919 0.00001 0.00231 0.00000 0.00231 3.07150 D60 3.09091 0.00000 -0.00006 0.00000 -0.00006 3.09084 D61 -1.09592 -0.00000 -0.00032 0.00000 -0.00032 -1.09624 D62 0.99792 0.00000 -0.00005 0.00000 -0.00005 0.99787 D63 2.27440 0.00001 -0.02379 0.00000 -0.02379 2.25062 D64 -0.87166 0.00001 -0.01561 0.00000 -0.01561 -0.88728 D65 -1.86017 0.00002 -0.02512 0.00000 -0.02512 -1.88530 D66 1.27695 0.00001 -0.01695 0.00000 -0.01695 1.26000 D67 0.22061 0.00002 -0.02291 0.00000 -0.02291 0.19770 D68 -2.92546 0.00002 -0.01474 0.00000 -0.01474 -2.94020 D69 -0.00839 -0.00000 0.00080 0.00000 0.00080 -0.00759 D70 -3.14130 -0.00000 -0.00022 0.00000 -0.00022 -3.14152 D71 3.11571 0.00000 -0.00150 0.00000 -0.00150 3.11421 D72 -0.01719 0.00000 -0.00252 0.00000 -0.00252 -0.01971 D73 3.00835 -0.00000 0.00096 0.00000 0.00096 3.00931 D74 -0.13395 -0.00000 0.00185 0.00000 0.00185 -0.13210 D75 -0.14237 -0.00000 0.00204 0.00000 0.00204 -0.14033 D76 2.99851 -0.00000 0.00293 0.00000 0.00293 3.00144 D77 3.13670 -0.00000 0.00091 0.00000 0.00091 3.13761 D78 -0.01579 -0.00000 0.00096 0.00000 0.00096 -0.01483 D79 -0.00420 -0.00000 0.00003 0.00000 0.00003 -0.00417 D80 3.12650 0.00000 0.00008 0.00000 0.00008 3.12659 D81 -3.13808 0.00000 -0.00122 0.00000 -0.00122 -3.13930 D82 -0.00282 0.00000 -0.00073 0.00000 -0.00073 -0.00355 D83 0.00282 0.00000 -0.00035 0.00000 -0.00035 0.00247 D84 3.13808 -0.00000 0.00014 0.00000 0.00014 3.13822 D85 0.00275 0.00000 0.00020 0.00000 0.00020 0.00295 D86 3.13924 0.00000 0.00024 0.00000 0.00024 3.13948 D87 -3.12809 -0.00000 0.00015 0.00000 0.00015 -3.12794 D88 0.00840 0.00000 0.00019 0.00000 0.00019 0.00859 D89 3.13999 0.00000 0.00021 0.00000 0.00021 3.14020 D90 0.00013 0.00000 -0.00012 0.00000 -0.00012 0.00001 D91 0.00347 0.00000 0.00017 0.00000 0.00017 0.00364 D92 -3.13639 -0.00000 -0.00015 0.00000 -0.00015 -3.13655 D93 -3.14134 -0.00000 -0.00053 0.00000 -0.00053 3.14132 D94 0.00234 -0.00000 -0.00056 0.00000 -0.00056 0.00178 D95 -0.00148 -0.00000 -0.00020 0.00000 -0.00020 -0.00168 D96 -3.14099 0.00000 -0.00023 0.00000 -0.00023 -3.14122 D97 -0.00003 0.00000 0.00044 0.00000 0.00044 0.00041 D98 -3.13525 0.00000 -0.00005 0.00000 -0.00005 -3.13530 D99 3.13947 -0.00000 0.00047 0.00000 0.00047 3.13994 D100 0.00425 0.00000 -0.00002 0.00000 -0.00002 0.00423 D101 -3.11790 -0.00002 -0.00489 0.00000 -0.00489 -3.12280 D102 0.02140 -0.00001 -0.00472 0.00000 -0.00472 0.01668 D103 -0.00610 -0.00000 0.00177 0.00000 0.00177 -0.00433 D104 3.13320 -0.00000 0.00195 0.00000 0.00195 3.13514 D105 0.00228 0.00003 0.00124 0.00000 0.00124 0.00352 D106 3.11765 0.00001 0.00449 0.00000 0.00449 3.12214 D107 -3.10894 0.00002 -0.00560 0.00000 -0.00560 -3.11453 D108 0.00643 0.00000 -0.00234 0.00000 -0.00234 0.00409 D109 -3.14119 0.00000 -0.00047 0.00000 -0.00047 3.14153 D110 0.00152 0.00000 -0.00040 0.00000 -0.00040 0.00112 D111 0.00271 -0.00000 -0.00064 0.00000 -0.00064 0.00207 D112 -3.13776 -0.00000 -0.00058 0.00000 -0.00058 -3.13834 D113 -3.13733 0.00000 -0.00047 0.00000 -0.00047 -3.13780 D114 0.00047 -0.00000 0.00001 0.00000 0.00001 0.00048 D115 0.00314 0.00000 -0.00054 0.00000 -0.00054 0.00260 D116 3.14094 -0.00000 -0.00006 0.00000 -0.00006 3.14088 D117 -0.00294 -0.00000 0.00003 0.00000 0.00003 -0.00290 D118 3.13316 -0.00001 0.00139 0.00000 0.00139 3.13454 D119 -3.14069 -0.00000 -0.00045 0.00000 -0.00045 -3.14114 D120 -0.00460 -0.00000 0.00090 0.00000 0.00090 -0.00369 D121 3.11380 -0.00001 0.00465 0.00000 0.00465 3.11846 D122 -0.00191 0.00000 0.00146 0.00000 0.00146 -0.00045 D123 -0.02241 -0.00001 0.00333 0.00000 0.00333 -0.01908 D124 -3.13812 0.00000 0.00013 0.00000 0.00013 -3.13798 Item Value Threshold Converged? Maximum Force 0.047122 0.000002 NO RMS Force 0.002924 0.000001 NO Maximum Displacement 0.079896 0.000006 NO RMS Displacement 0.019648 0.000004 NO Predicted change in Energy=-1.818040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.884529 8.141660 6.745184 2 9 0 -1.843933 10.908985 2.964665 3 9 0 2.398622 9.367066 -0.049599 4 8 0 1.174317 8.348935 4.474846 5 7 0 1.083764 11.282428 4.965606 6 7 0 2.343765 11.048852 5.417290 7 7 0 2.279337 12.936192 4.146993 8 7 0 -0.469384 7.301754 6.520783 9 7 0 3.566740 3.962490 12.068251 10 6 0 3.010947 12.071587 4.898816 11 6 0 1.071164 12.399709 4.209319 12 6 0 0.008459 10.344690 5.202444 13 6 0 0.037345 9.143471 4.221272 14 6 0 -1.268163 8.300943 4.404230 15 6 0 -1.262940 7.074062 3.493506 16 6 0 -1.419759 7.884615 5.837638 17 6 0 -2.145143 7.416992 8.109053 18 6 0 -0.857689 7.031915 7.816094 19 6 0 2.809962 4.484149 11.345316 20 6 0 0.079978 6.380342 8.731684 21 6 0 -0.219340 6.231511 10.095819 22 6 0 0.668865 5.610603 10.955463 23 6 0 1.891500 5.122387 10.464946 24 6 0 2.203814 5.268127 9.104468 25 6 0 1.305561 5.889739 8.253594 26 6 0 0.153582 9.637056 2.788433 27 6 0 1.238553 9.265357 1.992664 28 6 0 1.339910 9.743130 0.694784 29 6 0 0.395866 10.591999 0.136684 30 6 0 -0.687885 10.973837 0.920100 31 6 0 -0.786559 10.494529 2.216042 32 1 0 4.069525 12.198290 5.080445 33 1 0 0.168035 12.777243 3.748859 34 1 0 1.009353 7.896414 5.321660 35 1 0 -2.116960 8.939344 4.141139 36 1 0 -2.694849 7.300634 9.031947 37 1 0 -1.153630 6.614172 10.494046 38 1 0 0.428023 5.502945 12.007576 39 1 0 3.147465 4.891246 8.724370 40 1 0 1.544313 5.997165 7.201140 41 1 0 1.997822 8.606337 2.394130 42 1 0 0.510367 10.944907 -0.881608 43 1 0 -1.453786 11.640300 0.540524 44 1 0 -0.933316 10.890602 5.119293 45 1 0 0.103237 9.976090 6.226490 46 1 0 -0.392873 6.448050 3.705276 47 1 0 -2.164585 6.476972 3.645396 48 1 0 -1.224224 7.373189 2.442889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799296 0.000000 3 F 8.693813 5.427944 0.000000 4 O 4.655279 4.236075 4.796469 0.000000 5 N 5.364575 3.565759 5.527183 2.975639 0.000000 6 N 6.127816 4.855075 5.719991 3.089557 1.358742 7 N 7.510236 4.744347 5.510379 4.729850 2.198740 8 N 2.566851 5.248569 7.460623 2.825633 4.547155 9 N 9.349833 12.665087 13.319768 9.089796 10.497344 10 C 7.321887 5.353732 5.672406 4.172661 2.083570 11 C 6.341064 3.502744 5.394205 4.060777 1.349239 12 C 3.950034 2.959297 5.852571 2.423151 1.446280 13 C 3.988872 2.869722 4.885280 1.410068 2.494828 14 C 2.849224 3.034096 5.866730 2.443971 3.838744 15 C 3.787179 3.914570 5.587351 2.920368 5.038298 16 C 1.742201 4.192936 7.171977 2.966821 4.309664 17 C 1.712300 6.224907 9.540031 5.009470 5.937061 18 C 2.546854 6.288140 8.827549 4.126443 5.473700 19 C 8.183265 11.540042 12.403877 8.050793 9.481406 20 C 3.979538 7.580801 9.560730 4.815974 6.262698 21 C 4.688140 8.681672 10.936862 6.166126 7.316347 22 C 6.062946 9.911602 11.756465 7.053534 8.259548 23 C 6.764843 10.182946 11.350336 6.841511 8.297065 24 C 6.301956 9.268264 10.031759 5.655497 7.386238 25 C 4.990321 7.942601 9.068054 4.510411 6.319902 26 C 5.207898 2.374642 3.628709 2.354812 2.883153 27 C 6.391318 3.626019 2.350945 2.646730 3.595959 28 C 7.551021 4.080249 1.347740 4.032377 4.546974 29 C 7.774151 3.621416 2.355036 4.945399 4.926295 30 C 6.839449 2.349659 3.612279 4.795219 4.427199 31 C 5.518206 1.360239 4.068130 3.681141 3.417455 32 H 8.221099 6.411538 6.093037 4.854535 3.125181 33 H 6.307514 2.855410 5.570737 4.598866 2.133895 34 H 4.153177 4.772027 5.739626 0.974208 3.405496 35 H 2.829578 2.310437 6.175412 3.360424 4.051472 36 H 2.443888 7.110286 10.615464 6.069312 6.831378 37 H 4.402636 8.695604 11.461474 6.682778 7.573784 38 H 6.754893 10.777814 12.813671 8.086942 9.133551 39 H 7.132133 9.710893 9.878070 5.823005 7.696388 40 H 4.941801 7.318053 8.041101 3.619448 5.757059 41 H 6.556291 4.515172 2.590591 2.252509 3.822232 42 H 8.806331 4.509749 2.597562 5.989282 5.884948 43 H 7.265350 2.561932 4.511861 5.763583 5.113569 44 H 3.742650 2.339227 6.335647 3.364149 2.060525 45 H 3.544139 3.911683 6.710365 2.619752 2.063439 46 H 4.279918 4.749107 5.514725 2.581024 5.209617 47 H 3.591405 4.495437 6.544348 3.916695 5.948709 48 H 4.675137 3.627415 4.828360 3.291493 5.193560 6 7 8 9 10 6 N 0.000000 7 N 2.275930 0.000000 8 N 4.813757 6.703525 0.000000 9 N 9.795278 12.038732 7.629900 0.000000 10 C 1.326625 1.359424 6.123299 10.838226 0.000000 11 C 2.214390 1.323397 5.805627 11.797346 2.084665 12 C 2.448603 3.603713 3.350495 10.026622 3.476966 13 C 3.221880 4.406448 2.989389 10.043618 4.227912 14 C 4.650088 5.842641 2.473100 10.046675 5.724784 15 C 5.701598 6.880359 3.137830 10.321527 6.724303 16 C 4.934897 6.485370 1.307527 8.892062 6.167923 17 C 6.370738 8.107744 2.311720 7.761085 7.652198 18 C 5.669158 7.626515 1.378921 6.861325 6.991076 19 C 8.857435 11.114605 6.478358 1.169391 9.958262 20 C 6.156698 8.296731 2.457413 5.397795 7.461349 21 C 7.187832 9.305089 3.740164 4.834598 8.458729 22 C 7.940479 10.129814 4.880777 3.514577 9.160384 23 C 7.797844 10.055969 5.087223 2.592754 8.973647 24 C 6.857962 9.131346 4.237576 3.513725 8.039032 25 C 5.978205 8.213703 2.854268 4.835165 7.237273 26 C 3.701481 4.153170 4.446590 11.400235 4.306413 27 C 4.016269 4.381712 5.222705 11.621459 4.411579 28 C 5.001470 4.795406 6.570854 12.951073 5.088021 29 C 5.646931 5.012512 7.234024 14.013105 5.630784 30 C 5.424136 4.802925 6.700715 13.839873 5.542255 31 C 4.511563 4.369212 5.368912 12.597014 4.909729 32 H 2.100695 2.149559 6.830252 10.812522 1.081495 33 H 3.241112 2.154385 6.170158 12.588223 3.146824 34 H 3.424568 5.328420 1.994538 8.217815 4.649435 35 H 5.096730 5.941570 3.325495 10.950463 6.056439 36 H 7.245862 8.964642 3.355389 7.718150 8.508870 37 H 7.594183 9.593659 4.089961 5.638389 8.856280 38 H 8.823776 10.975850 5.843453 3.496888 10.017636 39 H 7.035540 9.296622 4.873186 3.495700 8.137002 40 H 5.416714 7.616966 2.493955 5.649679 6.659603 41 H 3.901930 4.679683 4.981798 10.845065 4.394068 42 H 6.561118 5.690457 8.308302 15.026457 6.398094 43 H 6.209191 5.349969 7.453558 14.732377 6.254163 44 H 3.294406 3.930769 3.880623 10.795242 4.123172 45 H 2.612583 4.221602 2.750741 9.071130 3.822120 46 H 5.620281 7.030776 2.943084 9.581017 6.680920 47 H 6.660850 7.856308 3.438288 10.493578 7.723788 48 H 5.923522 6.791607 4.147784 11.279796 6.785514 11 12 13 14 15 11 C 0.000000 12 C 2.517686 0.000000 13 C 3.416432 1.551277 0.000000 14 C 4.723380 2.538466 1.564505 0.000000 15 C 5.858579 3.903067 2.550066 1.527967 0.000000 16 C 5.407605 2.914661 2.514062 1.500323 2.485265 17 C 7.097889 4.653794 4.781090 3.908475 4.711598 18 C 6.748519 4.307651 4.264094 3.663296 4.341747 19 C 10.798239 8.940315 8.952580 8.909416 9.216675 20 C 7.593880 5.308174 5.289661 4.922708 5.451897 21 C 8.623396 6.396504 6.561685 6.146281 6.737175 22 C 9.579367 7.479635 7.630813 7.342252 7.845660 23 C 9.631471 7.649328 7.654442 7.537836 7.896867 24 C 8.723809 6.768816 6.599810 6.583680 6.838324 25 C 7.667517 5.553249 5.334301 5.220686 5.536989 26 C 3.239309 2.519773 1.519922 2.533250 3.012075 27 C 3.842622 3.602885 2.534650 3.609621 3.648529 28 C 4.413795 4.738526 3.806886 4.758354 4.661716 29 C 4.506683 5.086568 4.348635 5.121511 5.137682 30 C 3.993285 4.383970 3.843687 4.429474 4.707584 31 C 3.324756 3.094044 2.554432 3.135590 3.682179 32 H 3.128833 4.465756 5.131138 6.643605 7.563813 33 H 1.081757 2.838255 3.666682 4.746518 5.885505 34 H 4.639050 2.647651 1.926345 2.488453 3.030136 35 H 4.705625 2.760213 2.165437 1.094180 2.151292 36 H 7.964996 5.589208 5.831254 4.944878 5.725035 37 H 8.827228 6.577863 6.867567 6.320141 7.016481 38 H 10.430331 8.362317 8.604219 8.277482 8.821402 39 H 9.004095 7.210921 6.930524 7.056020 7.181803 40 H 7.082897 5.025396 4.588007 4.586951 4.773565 41 H 4.306191 3.855654 2.733209 3.847132 3.766837 42 H 5.324329 6.134155 5.432155 6.172017 6.104890 43 H 4.517979 5.054727 4.691005 5.110184 5.441236 44 H 2.668970 1.091730 2.191139 2.707354 4.161467 45 H 3.298453 1.092483 2.172210 2.829750 4.213953 46 H 6.149773 4.193612 2.777883 2.165152 1.092590 47 H 6.772510 4.701677 3.505759 2.169395 1.092040 48 H 5.801292 4.238452 2.808576 2.170143 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429852 0.000000 18 C 2.226501 1.375372 0.000000 19 C 7.732285 6.605152 5.691940 0.000000 20 C 3.589924 2.532485 1.463582 4.228408 0.000000 21 C 4.722909 3.010204 2.499057 3.713648 1.404495 22 C 5.977091 4.391325 3.769102 2.450546 2.425794 23 C 6.325055 5.206721 4.268578 1.423366 2.805042 24 C 5.536106 4.951960 3.760805 2.450191 2.426246 25 C 4.152558 3.776341 2.485080 3.714519 1.404035 26 C 3.852804 6.206594 5.752113 10.335814 6.777450 27 C 4.874104 7.230219 6.579881 10.620800 7.421590 28 C 6.125259 8.516331 7.930522 11.968783 8.802700 29 C 6.567138 8.949640 8.556806 12.991040 9.576631 30 C 5.853299 8.152042 7.944955 12.768560 9.094540 31 C 4.508719 6.785614 6.584477 11.506662 7.754419 32 H 7.022348 8.405675 7.645433 10.017140 7.943334 33 H 5.551748 7.286589 7.113600 11.552548 8.109048 34 H 2.483336 4.236774 3.233482 7.153334 3.845839 35 H 2.115810 4.250022 4.327741 9.799158 5.696327 36 H 3.488624 1.080486 2.219384 6.602060 2.938836 37 H 4.833942 2.704776 2.726448 4.579488 2.163882 38 H 6.866934 5.048093 4.643202 2.673979 3.409168 39 H 6.176813 5.896585 4.631273 2.673761 3.409829 40 H 3.769261 4.056143 2.686724 4.589693 2.152595 41 H 4.904946 7.158145 6.326961 9.888161 6.985540 42 H 7.631451 10.016481 9.634994 14.018816 10.650628 43 H 6.493516 8.694650 8.632871 13.643078 9.854679 44 H 3.128674 4.740586 4.708282 9.685976 5.866735 45 H 2.616294 3.892074 3.481147 7.980611 4.382459 46 H 2.768606 4.837618 4.178011 8.513828 5.049054 47 H 2.709640 4.561605 4.405753 9.381163 5.560371 48 H 3.438620 5.740681 5.396494 10.191880 6.498895 21 22 23 24 25 21 C 0.000000 22 C 1.383265 0.000000 23 C 2.412894 1.404919 0.000000 24 C 2.789724 2.428896 1.403453 0.000000 25 C 2.415765 2.789873 2.412930 1.384647 0.000000 26 C 8.070607 9.120209 9.073668 7.948792 6.725877 27 C 8.774440 9.696058 9.453577 8.215068 7.113265 28 C 10.155894 11.081949 10.821810 9.565289 8.484421 29 C 10.889293 11.913640 11.782469 10.584585 9.424597 30 C 10.339391 11.459213 11.488985 10.387537 9.143414 31 C 8.976968 10.116742 10.201781 9.149209 7.876109 32 H 8.896674 9.459278 9.154510 8.228049 7.583284 33 H 9.125820 10.175790 10.328262 9.445304 8.308088 34 H 5.203286 6.089384 5.909891 4.758600 3.565210 35 H 6.811134 8.079378 8.404015 7.535354 6.158411 36 H 2.898791 4.227374 5.275684 5.304078 4.312741 37 H 1.085317 2.131090 3.391030 3.874944 3.404709 38 H 2.145856 1.084683 2.160161 3.411247 3.874540 39 H 3.874604 3.411555 2.158815 1.084893 2.147378 40 H 3.397728 3.874374 3.396793 2.142217 1.084528 41 H 8.358925 9.167168 8.791319 7.497647 6.495572 42 H 11.968813 12.984459 12.827843 11.611000 10.470863 43 H 11.049096 12.220223 12.335651 11.283783 10.008716 44 H 6.854393 8.031579 8.356309 7.572016 6.312293 45 H 5.394223 6.460696 6.687364 5.904244 4.717308 46 H 6.396565 7.375216 7.257333 6.106249 4.887084 47 H 6.741823 7.887719 8.049409 7.095469 5.798469 48 H 7.802600 8.896876 8.895350 7.781990 6.508819 26 27 28 29 30 26 C 0.000000 27 C 1.395912 0.000000 28 C 2.408732 1.386734 0.000000 29 C 2.828850 2.432028 1.386821 0.000000 30 C 2.446573 2.789347 2.382721 1.390704 0.000000 31 C 1.395262 2.379462 2.720422 2.394026 1.385257 32 H 5.210360 5.113794 5.719496 6.365274 6.437446 33 H 3.283809 4.069837 4.461671 4.227884 3.462188 34 H 3.190519 3.606764 4.992755 5.875927 5.632484 35 H 2.733492 3.997711 4.947058 5.008116 4.068969 36 H 7.249406 8.299596 9.578797 9.975536 9.128109 37 H 8.379923 9.220891 10.584595 11.202634 10.530149 38 H 10.107362 10.728987 12.115690 12.915788 12.414025 39 H 8.168316 8.251828 9.554176 10.668563 10.611996 40 H 5.886843 6.156525 7.510440 8.505173 8.318740 41 H 2.149204 1.082577 2.147772 3.406638 3.871801 42 H 3.912413 3.407724 2.148819 1.083777 2.163977 43 H 3.413168 3.872693 3.380501 2.164078 1.083907 44 H 2.861054 4.139353 5.104951 5.165489 4.207182 45 H 3.455099 4.440649 5.673041 6.127864 5.457027 46 H 3.362881 3.678561 4.787812 5.525330 5.322310 47 H 4.011784 4.699783 5.626312 5.983346 5.461655 48 H 2.672610 3.138196 3.904776 4.278319 3.946037 31 32 33 34 35 31 C 0.000000 32 H 5.889751 0.000000 33 H 2.910595 4.162924 0.000000 34 H 4.429488 5.284787 5.196538 0.000000 35 H 2.809727 7.055184 4.483810 3.500738 0.000000 36 H 7.765249 9.238948 8.130214 5.276580 5.190311 37 H 9.149715 9.368608 9.231891 5.751193 6.833291 38 H 11.057362 10.299191 11.008607 7.125174 8.953581 39 H 9.446251 8.217133 9.788855 5.018067 8.068908 40 H 7.107071 7.023390 7.731873 2.725028 5.605796 41 H 3.368941 4.940685 4.751829 3.170409 4.482674 42 H 3.388258 7.055823 4.991579 6.929850 6.012746 43 H 2.136666 7.171416 3.770458 6.553090 4.549658 44 H 2.933816 5.171071 2.578852 3.574923 2.482983 45 H 4.140557 4.688607 3.740229 2.442297 3.217578 46 H 4.329757 7.407385 6.354148 2.583930 3.060882 47 H 4.481381 8.582364 6.719021 3.859865 2.512232 48 H 3.160027 7.632960 5.731295 3.681026 2.476666 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673155 2.455040 0.000000 39 H 6.327115 4.959803 4.306853 0.000000 40 H 4.798059 4.301491 4.959050 2.472525 0.000000 41 H 8.233264 8.916783 10.223192 7.429368 5.488242 42 H 11.037786 12.285344 13.991168 11.656582 9.533101 43 H 9.616507 11.154581 13.141598 11.562724 9.230243 44 H 5.594616 6.871999 8.850341 8.101952 5.866725 45 H 4.780998 5.576222 7.316793 6.431358 4.342636 46 H 5.865101 6.833282 8.396146 6.336319 4.022071 47 H 5.474900 6.924223 8.808881 7.518535 5.160373 48 H 6.751569 8.087164 9.884886 8.045415 5.674433 41 42 43 44 45 41 H 0.000000 42 H 4.290908 0.000000 43 H 4.955239 2.522683 0.000000 44 H 4.608248 6.172356 4.668839 0.000000 45 H 4.489171 7.185361 6.125694 1.771062 0.000000 46 H 3.477460 6.486684 6.172572 4.693377 4.364597 47 H 4.839989 6.900115 6.066747 4.813369 4.903967 48 H 3.450306 5.178635 4.677599 4.429442 4.780469 46 47 48 46 H 0.000000 47 H 1.772959 0.000000 48 H 1.772187 1.770171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407068 0.0699573 0.0647410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3257787667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.000144 -0.000048 0.000064 Rot= 1.000000 0.000002 0.000001 -0.000004 Ang= 0.00 deg. B after Tr= -0.019676 0.004646 -0.002246 Rot= 1.000000 -0.000068 -0.000193 0.000473 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3347 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1278 225. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28992695 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003098 0.000028049 -0.000066269 2 9 0.000211528 0.000201254 -0.000110127 3 9 0.000257474 -0.000111644 -0.000189141 4 8 0.000174263 0.000040073 -0.000231597 5 7 0.000181629 0.000284752 0.000198079 6 7 0.000085833 -0.000122019 0.000191356 7 7 0.000117819 0.000191588 -0.000143783 8 7 -0.000127553 0.000160760 0.000018269 9 7 -0.000114135 -0.000095587 -0.000017127 10 6 -0.000389590 -0.000098369 -0.000226604 11 6 -0.000006027 -0.000210200 0.000147151 12 6 0.000032565 -0.000407696 -0.000222659 13 6 -0.000352907 0.000168921 -0.000089696 14 6 0.000138046 0.000085656 0.000033875 15 6 0.000049548 0.000018221 0.000092835 16 6 0.000100748 -0.000037626 -0.000052989 17 6 -0.000033061 -0.000056334 -0.000195147 18 6 0.000162059 -0.000109377 0.000142655 19 6 0.000318711 0.000139845 0.000093552 20 6 0.000097514 -0.000028666 -0.000022443 21 6 0.000050807 0.000025861 -0.000210164 22 6 0.000214918 -0.000101110 -0.000108569 23 6 -0.000216905 -0.000045461 0.000050645 24 6 -0.000014964 -0.000052483 0.000141000 25 6 -0.000263678 0.000147850 0.000074594 26 6 0.000019475 -0.000208572 0.000062305 27 6 0.000107631 0.000005341 0.000056476 28 6 -0.000490895 0.000220031 0.000364203 29 6 0.000259936 -0.000089616 -0.000139600 30 6 -0.000031867 -0.000045425 0.000090596 31 6 -0.000247718 -0.000032497 0.000061267 32 1 -0.000010975 0.000025011 -0.000015622 33 1 -0.000110817 0.000054956 0.000003725 34 1 -0.000096564 -0.000070735 0.000170883 35 1 -0.000005722 0.000083534 0.000024873 36 1 0.000019838 0.000024735 -0.000017468 37 1 -0.000031024 0.000016878 0.000000051 38 1 0.000047181 -0.000019767 -0.000015653 39 1 -0.000046323 -0.000003264 0.000048967 40 1 -0.000010996 0.000006960 0.000000196 41 1 0.000021494 -0.000011069 0.000004693 42 1 -0.000035784 0.000012429 0.000022208 43 1 -0.000003362 0.000012541 -0.000018726 44 1 -0.000018110 0.000041006 -0.000022149 45 1 0.000096628 0.000019025 0.000008668 46 1 -0.000029767 -0.000022694 -0.000017813 47 1 -0.000082030 -0.000056725 -0.000002302 48 1 0.000002032 0.000021661 0.000032529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490895 RMS 0.000135735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551029 RMS 0.000109887 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 Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00019 0.00206 0.00278 0.00382 Eigenvalues --- 0.00582 0.01024 0.01224 0.01369 0.01415 Eigenvalues --- 0.01595 0.01791 0.01834 0.01982 0.02030 Eigenvalues --- 0.02048 0.02107 0.02121 0.02131 0.02145 Eigenvalues --- 0.02151 0.02174 0.02187 0.02207 0.02214 Eigenvalues --- 0.02227 0.02230 0.02241 0.02252 0.02254 Eigenvalues --- 0.02269 0.02317 0.02430 0.02546 0.02684 Eigenvalues --- 0.03210 0.03971 0.04353 0.04732 0.04950 Eigenvalues --- 0.05273 0.05540 0.05615 0.05765 0.05856 Eigenvalues --- 0.06817 0.07031 0.08775 0.09567 0.11458 Eigenvalues --- 0.13028 0.14072 0.15304 0.15779 0.15934 Eigenvalues --- 0.15964 0.15986 0.15998 0.16000 0.16002 Eigenvalues --- 0.16003 0.16007 0.16014 0.16059 0.16213 Eigenvalues --- 0.18189 0.18912 0.19616 0.20541 0.21157 Eigenvalues --- 0.21856 0.22312 0.22776 0.22880 0.23599 Eigenvalues --- 0.23673 0.23706 0.24396 0.24567 0.24891 Eigenvalues --- 0.24969 0.25065 0.25263 0.25406 0.26659 Eigenvalues --- 0.27303 0.28692 0.29466 0.29625 0.30286 Eigenvalues --- 0.31985 0.33001 0.33720 0.34113 0.34406 Eigenvalues --- 0.34490 0.34527 0.34700 0.34952 0.35190 Eigenvalues --- 0.35400 0.35434 0.35478 0.35516 0.35562 Eigenvalues --- 0.35619 0.35742 0.35931 0.36118 0.36543 Eigenvalues --- 0.37764 0.38550 0.41380 0.42026 0.42277 Eigenvalues --- 0.42726 0.43723 0.44118 0.44584 0.45252 Eigenvalues --- 0.46119 0.46634 0.46836 0.47122 0.47210 Eigenvalues --- 0.47959 0.48689 0.49164 0.49352 0.50231 Eigenvalues --- 0.51997 0.52677 0.54867 0.55937 0.57292 Eigenvalues --- 0.61581 0.63404 1.19325 RFO step: Lambda=-4.80002133D-04 EMin= 2.05914197D-09 Quartic linear search produced a step of 0.00033. Maximum step size ( 0.062) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.13454555 RMS(Int)= 0.00711148 Iteration 2 RMS(Cart)= 0.01407264 RMS(Int)= 0.00007020 Iteration 3 RMS(Cart)= 0.00014373 RMS(Int)= 0.00004850 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 -0.00011 0.00000 0.00036 0.00036 3.29265 R2 3.23578 -0.00002 -0.00000 0.00008 0.00008 3.23585 R3 2.57048 -0.00017 -0.00000 0.00258 0.00258 2.57306 R4 2.54686 0.00034 0.00000 -0.00147 -0.00147 2.54539 R5 2.66464 0.00007 0.00000 -0.00025 -0.00025 2.66439 R6 1.84099 0.00020 0.00000 -0.00117 -0.00117 1.83981 R7 2.56765 -0.00010 -0.00000 -0.00062 -0.00057 2.56708 R8 2.54969 -0.00011 -0.00000 0.00110 0.00115 2.55085 R9 2.73307 -0.00004 0.00000 -0.00274 -0.00274 2.73034 R10 2.50696 0.00008 0.00000 0.00118 0.00114 2.50810 R11 2.56894 -0.00001 0.00000 0.00005 -0.00001 2.56893 R12 2.50086 -0.00008 0.00000 -0.00043 -0.00044 2.50042 R13 2.47087 -0.00001 -0.00000 0.00036 0.00036 2.47123 R14 2.60578 0.00003 0.00000 -0.00019 -0.00019 2.60559 R15 2.20983 -0.00004 -0.00000 -0.00090 -0.00090 2.20893 R16 2.04373 -0.00001 0.00000 -0.00006 -0.00006 2.04366 R17 2.04422 0.00011 0.00000 -0.00003 -0.00003 2.04420 R18 2.93149 -0.00022 -0.00000 0.00444 0.00444 2.93593 R19 2.06307 0.00004 0.00000 -0.00163 -0.00163 2.06144 R20 2.06449 0.00001 -0.00000 -0.00013 -0.00013 2.06436 R21 2.95649 -0.00023 -0.00000 0.00350 0.00350 2.95999 R22 2.87224 -0.00020 -0.00000 0.00060 0.00060 2.87283 R23 2.88744 -0.00003 0.00000 -0.00098 -0.00098 2.88646 R24 2.83520 -0.00014 -0.00000 0.00079 0.00079 2.83599 R25 2.06770 0.00005 0.00000 0.00106 0.00106 2.06876 R26 2.06470 -0.00001 0.00000 0.00003 0.00003 2.06473 R27 2.06366 0.00010 0.00000 -0.00043 -0.00043 2.06323 R28 2.06558 -0.00002 -0.00000 -0.00002 -0.00002 2.06556 R29 2.59908 0.00003 0.00000 -0.00006 -0.00006 2.59901 R30 2.04182 -0.00003 -0.00000 0.00004 0.00004 2.04186 R31 2.76577 0.00003 -0.00000 0.00032 0.00032 2.76609 R32 2.68977 0.00016 -0.00000 -0.00047 -0.00047 2.68930 R33 2.65411 -0.00013 -0.00000 0.00042 0.00042 2.65454 R34 2.65324 -0.00025 -0.00000 0.00092 0.00092 2.65416 R35 2.61399 0.00015 0.00000 -0.00041 -0.00041 2.61358 R36 2.05095 0.00003 0.00000 -0.00024 -0.00024 2.05071 R37 2.65491 -0.00024 -0.00000 0.00077 0.00077 2.65568 R38 2.04975 -0.00002 -0.00000 0.00000 0.00000 2.04975 R39 2.65214 -0.00011 0.00000 0.00034 0.00034 2.65248 R40 2.61660 0.00016 0.00000 -0.00046 -0.00046 2.61614 R41 2.05015 -0.00006 -0.00000 0.00019 0.00019 2.05034 R42 2.04946 -0.00000 -0.00000 -0.00011 -0.00011 2.04935 R43 2.63789 -0.00006 0.00000 -0.00012 -0.00012 2.63777 R44 2.63666 0.00013 0.00000 -0.00168 -0.00168 2.63499 R45 2.62055 -0.00014 -0.00000 0.00068 0.00068 2.62123 R46 2.04577 0.00002 -0.00000 0.00021 0.00021 2.04598 R47 2.62071 -0.00017 -0.00000 0.00076 0.00076 2.62147 R48 2.62805 0.00008 0.00000 -0.00035 -0.00036 2.62769 R49 2.04804 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3.09489 D61 -1.09624 0.00002 0.00000 0.00325 0.00325 -1.09299 D62 0.99787 0.00001 0.00000 0.00431 0.00431 1.00218 D63 2.25062 0.00004 0.00000 -0.00232 -0.00232 2.24830 D64 -0.88728 -0.00000 0.00000 0.00375 0.00375 -0.88353 D65 -1.88530 0.00009 0.00000 -0.00048 -0.00048 -1.88577 D66 1.26000 0.00004 0.00000 0.00559 0.00559 1.26559 D67 0.19770 0.00006 0.00000 0.00286 0.00287 0.20056 D68 -2.94020 0.00001 0.00000 0.00893 0.00893 -2.93126 D69 -0.00759 -0.00002 -0.00000 0.00055 0.00055 -0.00705 D70 -3.14152 -0.00001 0.00000 -0.00227 -0.00227 3.13939 D71 3.11421 0.00001 0.00000 -0.00051 -0.00051 3.11370 D72 -0.01971 0.00003 0.00000 -0.00333 -0.00333 -0.02304 D73 3.00931 0.00002 -0.00000 0.00060 0.00060 3.00991 D74 -0.13210 0.00000 -0.00000 0.00256 0.00256 -0.12954 D75 -0.14033 0.00000 -0.00000 0.00357 0.00357 -0.13676 D76 3.00144 -0.00001 -0.00000 0.00553 0.00553 3.00697 D77 3.13761 -0.00001 -0.00000 0.00222 0.00222 3.13982 D78 -0.01483 -0.00001 -0.00000 0.00194 0.00194 -0.01289 D79 -0.00417 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0.00000 0.00114 0.00114 0.00375 D116 3.14088 -0.00001 0.00000 -0.00111 -0.00110 3.13978 D117 -0.00290 -0.00002 -0.00000 -0.00355 -0.00355 -0.00645 D118 3.13454 -0.00006 -0.00000 -0.00349 -0.00350 3.13104 D119 -3.14114 0.00001 0.00000 -0.00128 -0.00127 3.14078 D120 -0.00369 -0.00003 -0.00000 -0.00122 -0.00122 -0.00491 D121 3.11846 -0.00014 -0.00000 -0.00241 -0.00242 3.11604 D122 -0.00045 -0.00001 -0.00000 0.00349 0.00349 0.00304 D123 -0.01908 -0.00011 -0.00000 -0.00246 -0.00247 -0.02155 D124 -3.13798 0.00003 -0.00000 0.00344 0.00344 -3.13455 Item Value Threshold Converged? Maximum Force 0.000551 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.997535 0.000006 NO RMS Displacement 0.141189 0.000004 NO Predicted change in Energy=-2.566537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.859833 8.168135 6.739741 2 9 0 -1.648130 11.056142 3.080352 3 9 0 2.351168 9.215694 -0.093559 4 8 0 1.222512 8.289134 4.481858 5 7 0 1.055416 11.321292 4.941118 6 7 0 2.389563 11.140569 5.122074 7 7 0 1.980291 13.097267 4.033246 8 7 0 -0.459749 7.281524 6.528168 9 7 0 3.494509 3.903514 12.108016 10 6 0 2.888643 12.237165 4.565355 11 6 0 0.837231 12.479132 4.282409 12 6 0 0.094458 10.291103 5.261758 13 6 0 0.104747 9.115521 4.246051 14 6 0 -1.222298 8.299456 4.408729 15 6 0 -1.236374 7.078373 3.491199 16 6 0 -1.395448 7.882228 5.839871 17 6 0 -2.140913 7.432582 8.108765 18 6 0 -0.859974 7.022154 7.821881 19 6 0 2.747697 4.429480 11.378633 20 6 0 0.061668 6.357059 8.744263 21 6 0 -0.248207 6.216672 10.107166 22 6 0 0.625620 5.585439 10.973648 23 6 0 1.844144 5.078295 10.490999 24 6 0 2.167079 5.215163 9.131896 25 6 0 1.282919 5.846925 8.274162 26 6 0 0.229343 9.629179 2.820655 27 6 0 1.255021 9.182473 1.985888 28 6 0 1.351791 9.665829 0.689341 29 6 0 0.460597 10.594459 0.171840 30 6 0 -0.561544 11.053884 0.995057 31 6 0 -0.655720 10.565564 2.287618 32 1 0 3.954031 12.422481 4.552572 33 1 0 -0.159183 12.816250 4.030058 34 1 0 1.047196 7.826546 5.320399 35 1 0 -2.052517 8.960754 4.140619 36 1 0 -2.697190 7.328344 9.029193 37 1 0 -1.178911 6.614233 10.498794 38 1 0 0.376837 5.484379 12.024567 39 1 0 3.107582 4.823800 8.758399 40 1 0 1.529267 5.948180 7.222907 41 1 0 1.971424 8.459901 2.355848 42 1 0 0.570625 10.949402 -0.846347 43 1 0 -1.281710 11.786424 0.649386 44 1 0 -0.886705 10.766613 5.296449 45 1 0 0.319372 9.899356 6.256402 46 1 0 -0.386244 6.428564 3.712151 47 1 0 -2.155292 6.504715 3.627445 48 1 0 -1.174170 7.381659 2.442917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816631 0.000000 3 F 8.657130 5.427277 0.000000 4 O 4.666714 4.226244 4.802793 0.000000 5 N 5.339159 3.292706 5.608965 3.071290 0.000000 6 N 6.245668 4.525342 5.559626 3.146835 1.358438 7 N 7.419452 4.270789 5.677559 4.888111 2.198571 8 N 2.567343 5.248564 7.449130 2.834196 4.597193 9 N 9.347889 12.613704 13.356830 9.085918 10.598917 10 C 7.370885 4.917556 5.578856 4.286014 2.083445 11 C 6.188009 3.105939 5.664903 4.212399 1.349850 12 C 3.926738 2.894898 5.910047 2.426650 1.444831 13 C 3.988078 2.863117 4.887602 1.409936 2.500463 14 C 2.851733 3.089536 5.820631 2.445925 3.821375 15 C 3.791600 4.020073 5.503552 2.914355 5.035566 16 C 1.742393 4.213374 7.142888 2.977161 4.317598 17 C 1.712341 6.217552 9.520314 5.020036 5.947484 18 C 2.546318 6.275057 8.819140 4.134941 5.518161 19 C 8.181764 11.493364 12.436891 8.049137 9.581362 20 C 3.979105 7.555440 9.566644 4.821676 6.332066 21 C 4.687041 8.646177 10.945578 6.172698 7.378661 22 C 6.061739 9.869278 11.774520 7.057590 8.335235 23 C 6.763612 10.141416 11.375764 6.841468 8.390368 24 C 6.301770 9.235477 10.057194 5.653703 7.488874 25 C 4.990477 7.918501 9.083420 4.511053 6.413239 26 C 5.199702 2.372461 3.628464 2.354082 2.835843 27 C 6.368676 3.624469 2.350902 2.651222 3.653460 28 C 7.522514 4.080371 1.346962 4.036730 4.572309 29 C 7.749170 3.622061 2.354928 4.946847 4.860875 30 C 6.827230 2.351410 3.612190 4.794213 4.272875 31 C 5.516084 1.361606 4.066143 3.677578 3.246563 32 H 8.325378 5.951346 5.868490 4.954871 3.124989 33 H 6.020039 2.493368 6.022464 4.754785 2.130769 34 H 4.170863 4.765803 5.739426 0.973588 3.515277 35 H 2.834685 2.382928 6.114384 3.360556 3.983991 36 H 2.444032 7.098289 10.595876 6.079920 6.836522 37 H 4.401204 8.659331 11.464161 6.691461 7.618162 38 H 6.753367 10.730518 12.832368 8.091618 9.203547 39 H 7.132293 9.679830 9.910502 5.818147 7.810277 40 H 4.942252 7.303964 8.054988 3.617667 5.856742 41 H 6.530291 4.512931 2.591336 2.260520 3.963616 42 H 8.777939 4.511456 2.596683 5.990972 5.819628 43 H 7.257748 2.564600 4.512031 5.761078 4.908917 44 H 3.567691 2.361076 6.476214 3.354140 2.050795 45 H 3.652135 3.911076 6.702058 2.560758 2.072109 46 H 4.279142 4.837975 5.453892 2.577259 5.246668 47 H 3.598573 4.612159 6.442318 3.914554 5.935806 48 H 4.682169 3.759360 4.714382 3.274886 5.170375 6 7 8 9 10 6 N 0.000000 7 N 2.276338 0.000000 8 N 4.998791 6.782426 0.000000 9 N 10.119252 12.329634 7.627700 0.000000 10 C 1.327230 1.359418 6.294660 11.256489 0.000000 11 C 2.215067 1.323163 5.808676 11.909764 2.084922 12 C 2.451246 3.597244 3.311874 9.961570 3.475572 13 C 3.176259 4.406501 2.981654 10.023273 4.194841 14 C 4.650411 5.780706 2.471778 10.042489 5.694727 15 C 5.684066 6.846009 3.141273 10.330078 6.691988 16 C 5.045625 6.469633 1.307720 8.889965 6.240457 17 C 6.572268 8.104495 2.312448 7.759272 7.806165 18 C 5.899982 7.702458 1.378821 6.859912 7.200933 19 C 9.182130 11.387456 6.476795 1.168917 10.363425 20 C 6.435939 8.444241 2.457150 5.396213 7.747949 21 C 7.486904 9.444644 3.740038 4.833427 8.763438 22 C 8.259048 10.316583 4.880269 3.513713 9.509624 23 C 8.116280 10.296845 5.085879 2.592018 9.351666 24 C 7.158115 9.389286 4.236682 3.512802 8.407286 25 C 6.259631 8.428473 2.853675 4.833881 7.561003 26 C 3.499626 4.069869 4.442070 11.388574 4.113082 27 C 3.867427 4.476975 5.214054 11.633580 4.318971 28 C 4.785494 4.832337 6.561897 12.968487 4.898690 29 C 5.340783 4.846026 7.226720 14.015908 5.281748 30 C 5.074329 4.457233 6.697491 13.823068 5.104014 31 C 4.199824 4.050345 5.367084 12.571696 4.532642 32 H 2.101235 2.149578 7.057894 11.395994 1.081460 33 H 3.239831 2.157853 6.079810 12.571385 3.148194 34 H 3.581066 5.505264 2.006649 8.212872 4.838862 35 H 5.044495 5.778046 3.325224 10.946442 5.943933 36 H 7.461480 8.950910 3.356108 7.716589 8.673172 37 H 7.882312 9.685743 4.090030 5.637237 9.130612 38 H 9.148113 11.152953 5.842945 3.496566 10.370591 39 H 7.323933 9.594171 4.872390 3.495221 8.519832 40 H 5.666967 7.841353 2.493322 5.648639 6.961453 41 H 3.874640 4.931421 4.970657 10.871303 4.471122 42 H 6.242365 5.514608 8.300510 15.033600 6.026446 43 H 5.822398 4.879495 7.451834 14.705534 5.738451 44 H 3.302147 3.904778 3.720924 10.615772 4.117071 45 H 2.667021 4.234113 2.744801 8.959520 3.863437 46 H 5.647653 7.083445 2.943280 9.587839 6.722551 47 H 6.661889 7.792911 3.448549 10.516966 7.692980 48 H 5.831594 6.719223 4.148458 11.283093 6.677360 11 12 13 14 15 11 C 0.000000 12 C 2.509642 0.000000 13 C 3.442634 1.553628 0.000000 14 C 4.661255 2.535382 1.566357 0.000000 15 C 5.839011 3.902259 2.553111 1.527450 0.000000 16 C 5.342478 2.890799 2.512341 1.500742 2.487518 17 C 6.998429 4.612318 4.774498 3.909678 4.718640 18 C 6.722125 4.260422 4.254343 3.662292 4.347372 19 C 10.899687 8.877751 8.934086 8.906017 9.225024 20 C 7.615078 5.254105 5.276824 4.921212 5.458927 21 C 8.621159 6.340062 6.548326 6.144838 6.744629 22 C 9.609394 7.419642 7.615336 7.340221 7.853847 23 C 9.712510 7.588131 7.637020 7.534783 7.904878 24 C 8.834662 6.711102 6.583122 6.580961 6.846350 25 C 7.753637 5.498885 5.319539 5.218486 5.544370 26 C 3.260136 2.532849 1.520238 2.529309 3.017377 27 C 4.039371 3.647916 2.536918 3.575890 3.591691 28 C 4.592340 4.783185 3.808956 4.725120 4.609114 29 C 4.537689 5.112079 4.348917 5.103960 5.124521 30 C 3.846373 4.383710 3.843196 4.435834 4.742447 31 C 3.141630 3.079547 2.552723 3.155213 3.734470 32 H 3.129000 4.465648 5.083987 6.619245 7.525045 33 H 1.081744 2.820955 3.716410 4.655645 5.862929 34 H 4.771589 2.642951 1.924550 2.491062 3.020004 35 H 4.555187 2.763383 2.165377 1.094743 2.152021 36 H 7.845680 5.546603 5.824371 4.946418 5.732874 37 H 8.780963 6.524369 6.855729 6.319079 7.023184 38 H 10.444115 8.301802 8.588629 8.275438 8.829589 39 H 9.153856 7.155195 6.913550 7.053203 7.190024 40 H 7.195747 4.976521 4.574165 4.584671 4.780350 41 H 4.599157 3.914156 2.736273 3.799990 3.672548 42 H 5.358665 6.161902 5.432557 6.152447 6.088055 43 H 4.262465 5.040219 4.689561 5.127878 5.499428 44 H 2.633049 1.090869 2.193722 2.643394 4.121203 45 H 3.289387 1.092414 2.168403 2.889692 4.245543 46 H 6.199311 4.189459 2.783138 2.164358 1.092608 47 H 6.714002 4.697775 3.508099 2.168405 1.091814 48 H 5.780458 4.245015 2.809484 2.170043 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.430180 0.000000 18 C 2.225943 1.375339 0.000000 19 C 7.730783 6.603724 5.691023 0.000000 20 C 3.589543 2.532187 1.463750 4.227318 0.000000 21 C 4.722293 3.009050 2.499118 3.712967 1.404720 22 C 5.976255 4.390125 3.768923 2.450197 2.425613 23 C 6.323764 5.205611 4.267908 1.423117 2.804201 24 C 5.535546 4.952024 3.760906 2.449947 2.426302 25 C 4.152335 3.776810 2.485501 3.713820 1.404523 26 C 3.848045 6.197359 5.744167 10.325598 6.769344 27 C 4.854772 7.216932 6.572595 10.632153 7.421771 28 C 6.103812 8.499072 7.921746 11.984526 8.803076 29 C 6.551922 8.930851 8.545666 12.993460 9.570848 30 C 5.850386 8.137141 7.934068 12.753527 9.082882 31 C 4.512870 6.775480 6.574613 11.483960 7.740441 32 H 7.133580 8.642565 7.938926 10.580095 8.337271 33 H 5.398921 7.038962 6.959926 11.523429 7.999603 34 H 2.497892 4.253731 3.246808 7.150801 3.854024 35 H 2.117172 4.253152 4.328050 9.796089 5.695836 36 H 3.488996 1.080508 2.219620 6.600764 2.938687 37 H 4.833246 2.703218 2.726533 4.578811 2.164153 38 H 6.865940 5.046590 4.642954 2.674140 3.409003 39 H 6.176493 5.896988 4.631558 2.674066 3.410084 40 H 3.769256 4.056897 2.687130 4.589235 2.153033 41 H 4.879340 7.145821 6.321507 9.912494 6.991492 42 H 7.614362 9.995723 9.623308 14.024947 10.645583 43 H 6.495908 8.679660 8.620952 13.619012 9.839192 44 H 2.978894 4.538494 4.516580 9.505846 5.677235 45 H 2.680095 3.945786 3.481360 7.877408 4.336327 46 H 2.767458 4.839124 4.179312 8.520145 5.052513 47 H 2.714725 4.576392 4.420281 9.403553 5.578399 48 H 3.440761 5.747958 5.400113 10.195265 6.502619 21 22 23 24 25 21 C 0.000000 22 C 1.383047 0.000000 23 C 2.412708 1.405328 0.000000 24 C 2.790659 2.430072 1.403631 0.000000 25 C 2.416808 2.790634 2.412494 1.384402 0.000000 26 C 8.060180 9.109345 9.063791 7.941670 6.719837 27 C 8.775581 9.701269 9.461937 8.224161 7.118220 28 C 10.156383 11.088006 10.833300 9.578615 8.492249 29 C 10.880172 11.907837 11.782500 10.589217 9.426713 30 C 10.321208 11.440521 11.474663 10.379990 9.137824 31 C 8.956800 10.094087 10.181105 9.134502 7.865277 32 H 9.328686 9.952571 9.677479 8.724037 8.013925 33 H 8.971823 10.055545 10.277793 9.445463 8.286348 34 H 5.213723 6.095860 5.909578 4.754048 3.563591 35 H 6.810669 8.078085 8.401475 7.533080 6.156886 36 H 2.897475 4.226073 5.274781 5.304451 4.313461 37 H 1.085190 2.130783 3.390874 3.875752 3.405636 38 H 2.145544 1.084683 2.160955 3.412476 3.875302 39 H 3.875639 3.412852 2.159385 1.084993 2.147246 40 H 3.398596 3.875076 3.396509 2.142045 1.084471 41 H 8.369096 9.183692 8.810910 7.515413 6.506007 42 H 11.960295 12.980269 12.830711 11.618756 10.475033 43 H 11.024513 12.193462 12.313704 11.270697 9.999609 44 H 6.652267 7.833408 8.172995 7.406406 6.146330 45 H 5.358423 6.399693 6.595405 5.798633 4.628388 46 H 6.400013 7.379977 7.262963 6.112728 4.892480 47 H 6.760675 7.908555 8.070845 7.116518 5.817729 48 H 7.807389 8.901631 8.898726 7.784606 6.511230 26 27 28 29 30 26 C 0.000000 27 C 1.395850 0.000000 28 C 2.409094 1.387095 0.000000 29 C 2.828686 2.432197 1.387223 0.000000 30 C 2.447058 2.789952 2.383487 1.390514 0.000000 31 C 1.394375 2.378006 2.719212 2.392387 1.384933 32 H 4.967431 4.936615 5.412517 5.893772 5.909262 33 H 3.430893 4.402605 4.834106 4.495144 3.532571 34 H 3.188587 3.605647 4.992238 5.874785 5.631370 35 H 2.719556 3.953712 4.898752 4.973524 4.061866 36 H 7.239087 8.286489 9.560921 9.954488 9.109773 37 H 8.368208 9.218973 10.580268 11.188216 10.507743 38 H 10.095203 10.734160 12.121156 12.907636 12.391531 39 H 8.162888 8.264195 9.572761 10.678766 10.608766 40 H 5.883824 6.161350 7.519302 8.511610 8.320205 41 H 2.148977 1.082688 2.148361 3.407173 3.872522 42 H 3.912334 3.407637 2.148515 1.083879 2.164138 43 H 3.413414 3.873217 3.381398 2.164363 1.083856 44 H 2.944295 4.249271 5.239087 5.301554 4.323219 45 H 3.447530 4.430197 5.666798 6.125766 5.458085 46 H 3.379001 3.641119 4.757944 5.532235 5.367207 47 H 4.012439 4.636306 5.561001 5.959034 5.492216 48 H 2.676543 3.058231 3.830527 4.260556 3.994602 31 32 33 34 35 31 C 0.000000 32 H 5.461498 0.000000 33 H 2.889331 4.164925 0.000000 34 H 4.427178 5.491982 5.293154 0.000000 35 H 2.821360 6.944917 4.296718 3.505215 0.000000 36 H 7.752163 9.498900 7.845377 5.293750 5.194085 37 H 9.127440 9.769360 9.019391 5.765504 6.833429 38 H 11.031446 10.805752 10.860747 7.133092 8.952295 39 H 9.434051 8.726134 9.844197 5.008146 8.066283 40 H 7.102921 7.411257 7.759867 2.716650 5.604042 41 H 3.367545 4.945540 5.130325 3.169211 4.430391 42 H 3.387180 6.539550 5.272292 6.928788 5.975401 43 H 2.136859 6.561434 3.708039 6.551550 4.557111 44 H 3.024374 5.169910 2.516753 3.519168 2.440531 45 H 4.140759 4.741301 3.700526 2.387964 3.314117 46 H 4.383683 7.447908 6.399621 2.568183 3.061378 47 H 4.531484 8.555679 6.631894 3.856068 2.511182 48 H 3.229576 7.493929 5.751869 3.662280 2.479361 36 37 38 39 40 36 H 0.000000 37 H 2.230439 0.000000 38 H 4.671415 2.454568 0.000000 39 H 6.327831 4.960710 4.308270 0.000000 40 H 4.799006 4.302243 4.959753 2.472457 0.000000 41 H 8.222525 8.924051 10.241122 7.450151 5.494771 42 H 11.014398 12.270566 13.984436 11.670917 9.541702 43 H 9.596834 11.125330 13.109588 11.554225 9.230269 44 H 5.388221 6.662736 8.646740 7.953393 5.724112 45 H 4.837160 5.570887 7.264093 6.308357 4.243792 46 H 5.866942 6.835299 8.400598 6.344029 4.028071 47 H 5.490983 6.941236 8.829747 7.539895 5.178133 48 H 6.760286 8.092350 9.890062 8.047444 5.675539 41 42 43 44 45 41 H 0.000000 42 H 4.291142 0.000000 43 H 4.955870 2.523682 0.000000 44 H 4.704992 6.315945 4.774017 0.000000 45 H 4.473883 7.184342 6.128876 1.768691 0.000000 46 H 3.394773 6.491030 6.236109 4.645334 4.360906 47 H 4.740200 6.870275 6.126045 4.749596 4.955700 48 H 3.326401 5.156778 4.757129 4.436575 4.807508 46 47 48 46 H 0.000000 47 H 1.772712 0.000000 48 H 1.772053 1.770519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2450415 0.0689108 0.0648327 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.7797505286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.030028 -0.009971 0.019565 Rot= 0.999999 0.000834 0.000265 0.001133 Ang= 0.16 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= 39204675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1278 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1278 738. Error on total polarization charges = 0.01026 SCF Done: E(RM06L) = -1795.28962190 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000121713 0.000070477 -0.000178562 2 9 -0.000771244 -0.001097035 -0.000279999 3 9 0.000623957 -0.000308422 -0.000467530 4 8 0.000601160 0.000072820 -0.000252011 5 7 0.000145319 0.001031739 -0.000785545 6 7 0.000449119 -0.000080712 0.000525818 7 7 0.000350809 0.000486185 0.000017072 8 7 -0.000397322 0.000357097 0.000022063 9 7 0.000498642 -0.000768121 0.000653509 10 6 -0.000795053 -0.000368028 -0.000074768 11 6 0.000124654 -0.000191045 0.001024847 12 6 0.000145912 -0.000788608 -0.000215107 13 6 -0.000869365 0.000435267 -0.000522291 14 6 0.000490162 0.000105008 -0.000093778 15 6 0.000127783 0.000036161 0.000293268 16 6 0.000202149 -0.000061864 -0.000091341 17 6 -0.000094818 -0.000115382 -0.000488744 18 6 0.000467499 -0.000371002 0.000403721 19 6 -0.000037327 0.000868176 -0.000425672 20 6 0.000236558 -0.000057257 -0.000084390 21 6 0.000166498 0.000051421 -0.000545695 22 6 0.000552467 -0.000257794 -0.000315035 23 6 -0.000477108 -0.000124042 0.000090111 24 6 -0.000073638 -0.000122618 0.000384384 25 6 -0.000725926 0.000392929 0.000204355 26 6 0.000020754 -0.000438726 0.000041349 27 6 0.000018402 -0.000302815 0.000056956 28 6 -0.001183919 0.000665390 0.000960416 29 6 0.000688198 -0.000371648 -0.000449366 30 6 -0.000147992 -0.000102430 0.000284135 31 6 -0.000461795 0.000334142 0.000086120 32 1 0.000037109 -0.000009004 -0.000022652 33 1 0.000788768 0.000632935 -0.000095947 34 1 -0.000226090 -0.000326275 0.000471077 35 1 0.000041677 0.000354855 -0.000107362 36 1 0.000046199 0.000052771 -0.000048556 37 1 -0.000096762 0.000052002 0.000006568 38 1 0.000122234 -0.000062663 -0.000014617 39 1 -0.000111789 -0.000009050 0.000131061 40 1 -0.000038803 0.000017226 -0.000017813 41 1 0.000016530 -0.000043888 -0.000057225 42 1 -0.000090743 0.000042758 0.000072638 43 1 -0.000010910 0.000025288 -0.000052884 44 1 -0.000436160 0.000342347 -0.000126355 45 1 0.000260581 0.000128524 0.000065485 46 1 -0.000056314 -0.000056969 -0.000065964 47 1 -0.000207216 -0.000168817 -0.000012745 48 1 -0.000034559 0.000048696 0.000097003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183919 RMS 0.000386897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922141 RMS 0.000508919 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 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 DE= 3.05D-04 DEPred=-2.57D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 5.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00019 0.00218 0.00377 0.00399 Eigenvalues --- 0.00503 0.01010 0.01227 0.01330 0.01443 Eigenvalues --- 0.01556 0.01791 0.01834 0.01985 0.02033 Eigenvalues --- 0.02047 0.02117 0.02121 0.02130 0.02146 Eigenvalues --- 0.02150 0.02174 0.02190 0.02203 0.02209 Eigenvalues --- 0.02217 0.02230 0.02242 0.02251 0.02257 Eigenvalues --- 0.02269 0.02373 0.02419 0.02507 0.02591 Eigenvalues --- 0.02937 0.04168 0.04356 0.04559 0.04813 Eigenvalues --- 0.05336 0.05541 0.05624 0.05770 0.05858 Eigenvalues --- 0.06488 0.06858 0.08839 0.09638 0.11028 Eigenvalues --- 0.13388 0.14066 0.15150 0.15473 0.15938 Eigenvalues --- 0.15962 0.15991 0.15998 0.16000 0.16002 Eigenvalues --- 0.16006 0.16007 0.16018 0.16055 0.16175 Eigenvalues --- 0.18198 0.18890 0.19466 0.20121 0.20638 Eigenvalues --- 0.21843 0.22309 0.22777 0.22923 0.23617 Eigenvalues --- 0.23666 0.23709 0.24397 0.24577 0.24860 Eigenvalues --- 0.24947 0.25061 0.25288 0.25453 0.26091 Eigenvalues --- 0.27908 0.28248 0.29467 0.29584 0.30277 Eigenvalues --- 0.30474 0.32562 0.33115 0.34006 0.34407 Eigenvalues --- 0.34469 0.34510 0.34592 0.34772 0.35190 Eigenvalues --- 0.35399 0.35423 0.35435 0.35482 0.35535 Eigenvalues --- 0.35576 0.35759 0.35932 0.36075 0.36487 Eigenvalues --- 0.37703 0.38469 0.41374 0.41883 0.42237 Eigenvalues --- 0.42653 0.43688 0.43935 0.44616 0.45154 Eigenvalues --- 0.45392 0.46538 0.46783 0.46873 0.47207 Eigenvalues --- 0.47958 0.48318 0.48720 0.49370 0.50089 Eigenvalues --- 0.51585 0.52030 0.53641 0.55661 0.57240 Eigenvalues --- 0.61185 0.63412 1.26278 Eigenvalue 1 is 6.00D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.35519 -0.33639 -0.32667 -0.25032 -0.23152 D68 D17 D19 D18 D33 1 -0.22179 0.19722 0.16714 0.16340 0.15593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 RFO step: Lambda=-1.09934999D-03. DidBck=T Rises=T En-DIIS coefs: 0.39652 0.60348 Iteration 1 RMS(Cart)= 0.13235866 RMS(Int)= 0.00423800 Iteration 2 RMS(Cart)= 0.00859438 RMS(Int)= 0.00008940 Iteration 3 RMS(Cart)= 0.00004158 RMS(Int)= 0.00008773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29265 -0.00036 -0.00022 -0.00643 -0.00660 3.28605 R2 3.23585 0.00007 -0.00005 0.00044 0.00036 3.23621 R3 2.57306 0.00000 -0.00156 -0.00318 -0.00474 2.56832 R4 2.54539 0.00084 0.00089 0.00722 0.00811 2.55350 R5 2.66439 0.00048 0.00015 0.00711 0.00726 2.67166 R6 1.83981 0.00060 0.00071 0.00653 0.00724 1.84706 R7 2.56708 0.00029 0.00035 -0.00095 -0.00059 2.56648 R8 2.55085 0.00032 -0.00070 -0.00223 -0.00291 2.54794 R9 2.73034 0.00168 0.00165 0.00099 0.00264 2.73298 R10 2.50810 -0.00049 -0.00069 0.00039 -0.00032 2.50778 R11 2.56893 -0.00040 0.00001 -0.00080 -0.00081 2.56812 R12 2.50042 0.00019 0.00027 -0.00309 -0.00282 2.49760 R13 2.47123 -0.00010 -0.00022 -0.00120 -0.00136 2.46987 R14 2.60559 -0.00003 0.00011 0.00092 0.00103 2.60662 R15 2.20893 0.00107 0.00054 0.00017 0.00071 2.20964 R16 2.04366 0.00004 0.00004 0.00107 0.00110 2.04477 R17 2.04420 -0.00051 0.00002 0.00002 0.00004 2.04424 R18 2.93593 0.00111 -0.00268 -0.00902 -0.01170 2.92423 R19 2.06144 0.00054 0.00098 0.00507 0.00605 2.06749 R20 2.06436 0.00007 0.00008 0.00121 0.00129 2.06566 R21 2.95999 -0.00072 -0.00211 -0.01517 -0.01728 2.94270 R22 2.87283 -0.00083 -0.00036 -0.00357 -0.00393 2.86890 R23 2.88646 -0.00008 0.00059 0.00128 0.00187 2.88834 R24 2.83599 -0.00033 -0.00048 -0.00101 -0.00149 2.83451 R25 2.06876 0.00021 -0.00064 0.00303 0.00239 2.07115 R26 2.06473 -0.00002 -0.00002 0.00082 0.00080 2.06553 R27 2.06323 0.00026 0.00026 0.00260 0.00286 2.06609 R28 2.06556 -0.00008 0.00001 -0.00122 -0.00121 2.06435 R29 2.59901 0.00011 0.00004 0.00141 0.00138 2.60040 R30 2.04186 -0.00007 -0.00003 -0.00030 -0.00032 2.04154 R31 2.76609 0.00005 -0.00019 -0.00164 -0.00183 2.76426 R32 2.68930 0.00039 0.00028 0.00218 0.00247 2.69177 R33 2.65454 -0.00034 -0.00026 -0.00211 -0.00237 2.65217 R34 2.65416 -0.00069 -0.00056 -0.00558 -0.00614 2.64803 R35 2.61358 0.00043 0.00025 0.00217 0.00242 2.61600 R36 2.05071 0.00010 0.00014 0.00131 0.00145 2.05217 R37 2.65568 -0.00059 -0.00047 -0.00430 -0.00477 2.65091 R38 2.04975 -0.00004 -0.00000 0.00050 0.00050 2.05025 R39 2.65248 -0.00034 -0.00020 -0.00251 -0.00272 2.64976 R40 2.61614 0.00039 0.00028 0.00264 0.00292 2.61906 R41 2.05034 -0.00014 -0.00012 -0.00098 -0.00109 2.04925 R42 2.04935 0.00001 0.00007 0.00063 0.00069 2.05004 R43 2.63777 -0.00030 0.00007 -0.00009 0.00003 2.63780 R44 2.63499 0.00014 0.00101 0.00053 0.00158 2.63657 R45 2.62123 -0.00030 -0.00041 -0.00187 -0.00228 2.61895 R46 2.04598 0.00002 -0.00013 -0.00196 -0.00208 2.04390 R47 2.62147 -0.00030 -0.00046 -0.00488 -0.00537 2.61610 R48 2.62769 0.00039 0.00022 0.00321 0.00339 2.63108 R49 2.04824 -0.00006 -0.00012 -0.00110 -0.00121 2.04702 R50 2.61714 -0.00005 0.00037 -0.00059 -0.00022 2.61692 R51 2.04819 0.00004 0.00006 0.00082 0.00088 2.04907 A1 1.56036 -0.00013 -0.00008 -0.00083 -0.00079 1.55958 A2 1.85436 -0.00015 0.00109 -0.00240 -0.00131 1.85305 A3 1.91544 -0.00047 -0.00033 -0.00052 -0.00090 1.91454 A4 2.12797 -0.00238 -0.00370 0.02124 0.01733 2.14530 A5 2.22987 0.00292 0.00719 -0.03043 -0.02331 2.20656 A6 1.77574 0.00017 0.00025 -0.00266 -0.00237 1.77337 A7 1.78028 -0.00017 -0.00032 -0.00402 -0.00433 1.77595 A8 1.95257 0.00030 0.00051 0.00448 0.00515 1.95772 A9 2.02159 0.00034 0.00008 0.00337 0.00344 2.02503 A10 2.11412 -0.00017 -0.00003 -0.00033 -0.00036 2.11376 A11 2.14744 -0.00016 -0.00006 -0.00308 -0.00313 2.14431 A12 1.93154 0.00015 0.00038 0.00384 0.00426 1.93579 A13 2.12944 0.00081 0.00382 -0.00082 0.00297 2.13241 A14 2.22210 -0.00096 -0.00421 -0.00292 -0.00716 2.21494 A15 1.97146 0.00232 -0.00352 0.00719 0.00368 1.97514 A16 1.86969 -0.00006 0.00646 -0.01706 -0.01061 1.85909 A17 1.89739 -0.00163 -0.00830 0.01086 0.00255 1.89994 A18 1.93540 -0.00031 -0.00096 0.00644 0.00549 1.94089 A19 1.89921 -0.00078 0.00476 -0.00732 -0.00253 1.89668 A20 1.88867 0.00038 0.00153 -0.00019 0.00132 1.88999 A21 1.91708 -0.00105 -0.00116 -0.00831 -0.00945 1.90763 A22 1.92722 0.00034 -0.00036 0.00745 0.00707 1.93428 A23 1.86489 0.00037 0.00061 0.00300 0.00362 1.86852 A24 1.89728 0.00047 0.00433 -0.00852 -0.00420 1.89308 A25 1.93677 0.00130 -0.00751 0.01058 0.00309 1.93986 A26 1.92074 -0.00144 0.00392 -0.00386 0.00004 1.92078 A27 1.94112 0.00040 -0.00133 0.00941 0.00814 1.94926 A28 1.91945 0.00017 0.00247 0.01660 0.01913 1.93858 A29 1.87796 -0.00033 0.00167 -0.01227 -0.01059 1.86737 A30 1.92786 -0.00059 -0.00163 -0.01461 -0.01636 1.91150 A31 1.90583 0.00006 -0.00063 -0.00038 -0.00103 1.90481 A32 1.89019 0.00029 -0.00048 0.00102 0.00054 1.89073 A33 1.92495 0.00016 0.00029 0.00372 0.00401 1.92896 A34 1.93139 0.00007 0.00031 0.00190 0.00220 1.93359 A35 1.93238 -0.00015 -0.00031 -0.00425 -0.00455 1.92783 A36 1.89351 -0.00009 0.00007 -0.00099 -0.00092 1.89259 A37 1.89092 0.00000 0.00013 0.00112 0.00125 1.89217 A38 1.88953 0.00000 -0.00051 -0.00155 -0.00206 1.88747 A39 1.98767 0.00005 -0.00013 0.00019 -0.00020 1.98747 A40 2.14582 -0.00001 -0.00155 -0.00285 -0.00491 2.14091 A41 2.14966 -0.00004 0.00169 0.00307 0.00426 2.15392 A42 1.93098 0.00029 0.00038 0.00367 0.00399 1.93498 A43 2.10174 -0.00015 -0.00008 -0.00345 -0.00354 2.09820 A44 2.25028 -0.00013 -0.00029 0.00001 -0.00029 2.24999 A45 1.99317 -0.00051 -0.00068 -0.00748 -0.00816 1.98500 A46 2.08744 0.00018 0.00027 0.00292 0.00319 2.09063 A47 2.20257 0.00033 0.00039 0.00453 0.00492 2.20749 A48 2.11520 0.00030 0.00024 0.00371 0.00394 2.11914 A49 2.09625 0.00000 0.00012 0.00076 0.00087 2.09712 A50 2.07174 -0.00030 -0.00036 -0.00446 -0.00483 2.06691 A51 2.11074 0.00012 0.00016 0.00178 0.00194 2.11268 A52 2.09754 -0.00010 -0.00017 -0.00034 -0.00052 2.09702 A53 2.07485 -0.00002 0.00001 -0.00141 -0.00140 2.07345 A54 2.09136 0.00020 0.00030 0.00345 0.00375 2.09511 A55 2.09973 0.00003 0.00012 0.00100 0.00112 2.10084 A56 2.09209 -0.00024 -0.00042 -0.00444 -0.00486 2.08723 A57 2.09535 0.00027 0.00042 0.00367 0.00409 2.09944 A58 2.09708 0.00012 0.00016 0.00247 0.00263 2.09970 A59 2.09076 -0.00039 -0.00057 -0.00615 -0.00672 2.08404 A60 2.09148 0.00021 0.00033 0.00326 0.00359 2.09507 A61 2.09160 -0.00021 -0.00032 -0.00303 -0.00335 2.08825 A62 2.10010 -0.00001 -0.00000 -0.00023 -0.00024 2.09986 A63 2.11028 0.00015 0.00014 0.00214 0.00228 2.11256 A64 2.08066 -0.00012 -0.00005 0.00020 0.00015 2.08081 A65 2.09223 -0.00003 -0.00009 -0.00237 -0.00247 2.08976 A66 2.10926 0.00001 -0.00171 -0.00961 -0.01169 2.09757 A67 2.13330 -0.00038 0.00105 0.00889 0.00953 2.14283 A68 2.04059 0.00038 0.00053 0.00045 0.00080 2.04139 A69 2.09294 -0.00027 -0.00009 -0.00216 -0.00216 2.09078 A70 2.08914 0.00019 0.00026 0.00436 0.00457 2.09371 A71 2.10110 0.00008 -0.00017 -0.00221 -0.00243 2.09867 A72 2.06986 -0.00020 -0.00027 -0.00377 -0.00405 2.06581 A73 2.07548 -0.00012 -0.00018 -0.00243 -0.00262 2.07286 A74 2.13785 0.00032 0.00045 0.00621 0.00667 2.14451 A75 2.06299 -0.00011 -0.00049 -0.00589 -0.00642 2.05657 A76 2.09953 0.00017 0.00075 0.00769 0.00846 2.10799 A77 2.12065 -0.00005 -0.00025 -0.00181 -0.00204 2.11861 A78 2.07833 -0.00004 0.00103 0.00365 0.00466 2.08299 A79 2.12107 -0.00002 -0.00051 -0.00292 -0.00344 2.11762 A80 2.08378 0.00006 -0.00052 -0.00076 -0.00130 2.08248 A81 2.07376 -0.00008 0.00223 0.00353 0.00568 2.07943 A82 2.05545 0.00038 -0.00073 -0.00173 -0.00254 2.05290 A83 2.15364 -0.00028 -0.00142 -0.00228 -0.00365 2.14999 A84 3.14298 -0.00013 -0.00019 0.00437 0.00419 3.14717 A85 3.13287 0.00061 0.00318 0.02494 0.02811 3.16098 D1 0.00207 -0.00012 -0.00091 -0.00556 -0.00646 -0.00439 D2 -3.13058 -0.00032 -0.00427 -0.05509 -0.05919 3.09342 D3 0.00283 0.00007 0.00067 0.00342 0.00410 0.00693 D4 -3.11997 0.00004 0.00010 -0.00873 -0.00862 -3.12858 D5 1.23251 -0.00029 0.00810 0.03262 0.04071 1.27321 D6 -0.85976 -0.00042 0.00370 0.04378 0.04750 -0.81226 D7 -2.94842 0.00090 -0.00119 0.04245 0.04124 -2.90718 D8 0.01660 -0.00026 -0.00421 -0.00196 -0.00614 0.01046 D9 3.01832 0.00051 0.02255 -0.07294 -0.05086 2.96746 D10 -0.01888 0.00016 0.00452 0.00006 0.00461 -0.01427 D11 3.13732 0.00025 0.00525 -0.00674 -0.00140 3.13592 D12 -3.01023 -0.00010 -0.02342 0.07080 0.04705 -2.96318 D13 0.14598 -0.00001 -0.02270 0.06400 0.04103 0.18701 D14 -1.27700 0.00054 -0.06811 0.08876 0.02070 -1.25630 D15 2.87002 -0.00051 -0.06916 0.08799 0.01888 2.88890 D16 0.83283 -0.00007 -0.07007 0.09173 0.02168 0.85451 D17 1.69784 0.00105 -0.03682 0.00785 -0.02900 1.66884 D18 -0.43833 0.00001 -0.03787 0.00708 -0.03082 -0.46915 D19 -2.47552 0.00044 -0.03877 0.01082 -0.02802 -2.50354 D20 -0.00977 0.00028 0.00275 0.00326 0.00596 -0.00381 D21 3.12305 0.00007 0.00288 -0.00222 0.00066 3.12371 D22 -0.00093 -0.00020 -0.00019 -0.00322 -0.00335 -0.00428 D23 -3.13356 0.00002 -0.00032 0.00236 0.00204 -3.13153 D24 0.01178 0.00002 -0.00259 0.00176 -0.00088 0.01090 D25 3.13779 -0.00006 -0.00326 0.00903 0.00559 -3.13980 D26 -0.00638 0.00014 0.00088 0.00603 0.00692 0.00054 D27 3.12625 0.00033 0.00424 0.05565 0.06004 -3.09689 D28 0.00872 -0.00009 -0.00036 -0.00339 -0.00373 0.00499 D29 -3.13737 -0.00015 -0.00194 -0.00817 -0.01007 3.13574 D30 1.33229 -0.00122 -0.09460 -0.00358 -0.09820 1.23410 D31 -2.84049 -0.00115 -0.09305 -0.00483 -0.09786 -2.93835 D32 -0.72588 -0.00181 -0.09011 -0.00854 -0.09863 -0.82451 D33 -2.85192 0.00008 -0.08940 -0.01597 -0.10539 -2.95731 D34 -0.74152 0.00015 -0.08785 -0.01722 -0.10506 -0.84658 D35 1.37309 -0.00051 -0.08491 -0.02093 -0.10582 1.26727 D36 -0.77650 -0.00012 -0.08512 -0.01690 -0.10205 -0.87856 D37 1.33390 -0.00005 -0.08357 -0.01815 -0.10172 1.23218 D38 -2.83467 -0.00071 -0.08063 -0.02186 -0.10249 -2.93716 D39 -0.97939 -0.00019 -0.01174 -0.06085 -0.07266 -1.05206 D40 1.16192 -0.00054 -0.01301 -0.06148 -0.07443 1.08749 D41 -3.06593 -0.00029 -0.01124 -0.05822 -0.06949 -3.13542 D42 -3.08355 0.00059 -0.01284 -0.04980 -0.06269 3.13694 D43 -0.94224 0.00024 -0.01411 -0.05043 -0.06446 -1.00670 D44 1.11309 0.00050 -0.01234 -0.04717 -0.05952 1.05358 D45 1.07522 -0.00041 -0.00880 -0.05500 -0.06384 1.01137 D46 -3.06666 -0.00077 -0.01007 -0.05563 -0.06561 -3.13227 D47 -1.01132 -0.00051 -0.00829 -0.05237 -0.06067 -1.07199 D48 0.08395 -0.00072 -0.04155 -0.08322 -0.12477 -0.04082 D49 -3.04924 -0.00113 -0.03190 -0.04288 -0.07479 -3.12403 D50 2.17357 -0.00103 -0.04679 -0.08546 -0.13225 2.04132 D51 -0.95962 -0.00144 -0.03714 -0.04512 -0.08227 -1.04189 D52 -2.00887 -0.00054 -0.04369 -0.09181 -0.13548 -2.14435 D53 1.14112 -0.00096 -0.03404 -0.05147 -0.08551 1.05562 D54 1.02503 0.00006 -0.00330 0.00969 0.00636 1.03139 D55 3.12034 0.00010 -0.00282 0.01210 0.00925 3.12959 D56 -1.06768 0.00005 -0.00346 0.00862 0.00514 -1.06254 D57 -1.11143 -0.00003 -0.00440 -0.00777 -0.01213 -1.12356 D58 0.98388 0.00002 -0.00391 -0.00536 -0.00923 0.97464 D59 3.07904 -0.00004 -0.00455 -0.00884 -0.01335 3.06569 D60 3.09489 -0.00007 -0.00244 0.00005 -0.00241 3.09248 D61 -1.09299 -0.00003 -0.00196 0.00246 0.00048 -1.09251 D62 1.00218 -0.00008 -0.00260 -0.00102 -0.00364 0.99854 D63 2.24830 -0.00003 0.00140 0.05023 0.05168 2.29998 D64 -0.88353 -0.00025 -0.00226 -0.00386 -0.00605 -0.88958 D65 -1.88577 0.00019 0.00029 0.06356 0.06380 -1.82198 D66 1.26559 -0.00002 -0.00337 0.00948 0.00606 1.27165 D67 0.20056 0.00010 -0.00173 0.05509 0.05334 0.25390 D68 -2.93126 -0.00012 -0.00539 0.00101 -0.00440 -2.93566 D69 -0.00705 -0.00001 -0.00033 -0.00082 -0.00117 -0.00822 D70 3.13939 0.00007 0.00137 0.00434 0.00569 -3.13811 D71 3.11370 0.00002 0.00031 0.01260 0.01292 3.12662 D72 -0.02304 0.00009 0.00201 0.01776 0.01978 -0.00327 D73 3.00991 0.00005 -0.00036 0.02086 0.02053 3.03044 D74 -0.12954 -0.00001 -0.00155 0.01314 0.01160 -0.11794 D75 -0.13676 -0.00003 -0.00215 0.01543 0.01327 -0.12350 D76 3.00697 -0.00009 -0.00334 0.00770 0.00434 3.01130 D77 3.13982 -0.00007 -0.00134 -0.00357 -0.00492 3.13490 D78 -0.01289 -0.00005 -0.00117 -0.00116 -0.00233 -0.01522 D79 -0.00388 -0.00000 -0.00017 0.00405 0.00387 -0.00001 D80 3.12659 0.00002 -0.00000 0.00646 0.00646 3.13305 D81 3.14135 0.00008 0.00153 0.00679 0.00831 -3.13353 D82 -0.00520 0.00004 0.00100 0.00157 0.00254 -0.00266 D83 0.00184 0.00002 0.00038 -0.00075 -0.00037 0.00147 D84 3.13848 -0.00002 -0.00016 -0.00598 -0.00613 3.13235 D85 0.00311 -0.00000 -0.00010 -0.00358 -0.00368 -0.00057 D86 3.13953 -0.00000 -0.00003 -0.00187 -0.00189 3.13763 D87 -3.12750 -0.00002 -0.00026 -0.00597 -0.00624 -3.13375 D88 0.00891 -0.00002 -0.00019 -0.00426 -0.00445 0.00446 D89 3.14013 -0.00002 0.00004 -0.00151 -0.00148 3.13865 D90 -0.00027 -0.00001 0.00017 -0.00016 0.00001 -0.00027 D91 0.00369 -0.00002 -0.00003 -0.00324 -0.00327 0.00042 D92 -3.13671 -0.00001 0.00010 -0.00189 -0.00179 -3.13850 D93 3.14105 0.00003 0.00016 0.00475 0.00492 -3.13722 D94 0.00132 0.00003 0.00028 0.00534 0.00561 0.00693 D95 -0.00173 0.00002 0.00003 0.00341 0.00343 0.00170 D96 -3.14146 0.00002 0.00014 0.00399 0.00412 -3.13734 D97 0.00092 -0.00003 -0.00031 -0.00293 -0.00325 -0.00233 D98 -3.13568 0.00001 0.00023 0.00232 0.00253 -3.13315 D99 3.14064 -0.00003 -0.00042 -0.00352 -0.00395 3.13669 D100 0.00404 0.00002 0.00011 0.00173 0.00184 0.00587 D101 -3.13965 0.00000 0.01017 0.03219 0.04208 -3.09757 D102 0.00140 -0.00017 0.00922 0.02687 0.03585 0.03725 D103 -0.00603 0.00040 0.00102 -0.00604 -0.00502 -0.01105 D104 3.13502 0.00023 0.00007 -0.01136 -0.01124 3.12378 D105 0.02407 -0.00066 -0.01240 -0.00499 -0.01759 0.00648 D106 3.13679 0.00010 -0.00884 -0.02517 -0.03432 3.10247 D107 -3.10943 -0.00106 -0.00308 0.03390 0.03094 -3.07849 D108 0.00328 -0.00030 0.00048 0.01372 0.01421 0.01749 D109 -3.14050 -0.00014 -0.00070 -0.00073 -0.00142 3.14126 D110 0.00267 -0.00021 -0.00093 -0.00347 -0.00446 -0.00179 D111 0.00164 0.00003 0.00026 0.00462 0.00482 0.00646 D112 -3.13838 -0.00004 0.00002 0.00188 0.00178 -3.13660 D113 -3.13627 -0.00017 -0.00092 0.00310 0.00214 -3.13413 D114 -0.00024 0.00003 0.00043 0.00148 0.00189 0.00165 D115 0.00375 -0.00010 -0.00069 0.00585 0.00519 0.00893 D116 3.13978 0.00010 0.00067 0.00423 0.00494 -3.13847 D117 -0.00645 0.00021 0.00214 0.00144 0.00364 -0.00281 D118 3.13104 0.00034 0.00211 -0.00864 -0.00653 3.12452 D119 3.14078 0.00000 0.00077 0.00305 0.00385 -3.13856 D120 -0.00491 0.00013 0.00074 -0.00704 -0.00631 -0.01123 D121 3.11604 0.00074 0.00146 -0.03143 -0.03005 3.08599 D122 0.00304 -0.00000 -0.00210 -0.01153 -0.01368 -0.01065 D123 -0.02155 0.00061 0.00149 -0.02156 -0.02008 -0.04163 D124 -3.13455 -0.00013 -0.00207 -0.00165 -0.00372 -3.13826 Item Value Threshold Converged? Maximum Force 0.002922 0.000002 NO RMS Force 0.000509 0.000001 NO Maximum Displacement 0.549361 0.000006 NO RMS Displacement 0.131629 0.000004 NO Predicted change in Energy=-6.636419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.866120 8.180160 6.807335 2 9 0 -1.832203 10.874412 2.895085 3 9 0 2.536881 9.336728 0.068542 4 8 0 1.204020 8.416957 4.569428 5 7 0 1.063398 11.402294 4.914835 6 7 0 2.377507 11.189665 5.183925 7 7 0 2.104966 13.054875 3.904368 8 7 0 -0.447888 7.358249 6.587545 9 7 0 3.512891 3.735481 12.019822 10 6 0 2.947205 12.210589 4.556031 11 6 0 0.928830 12.503817 4.149017 12 6 0 0.033394 10.431252 5.211054 13 6 0 0.066897 9.202338 4.271263 14 6 0 -1.241471 8.384575 4.481844 15 6 0 -1.288048 7.151447 3.579979 16 6 0 -1.389995 7.964024 5.913957 17 6 0 -2.145833 7.397401 8.149435 18 6 0 -0.851237 7.027993 7.864606 19 6 0 2.770565 4.309522 11.322199 20 6 0 0.073245 6.335933 8.762446 21 6 0 -0.251442 6.100797 10.107441 22 6 0 0.626024 5.438102 10.948422 23 6 0 1.862164 4.988823 10.460609 24 6 0 2.196773 5.217299 9.118229 25 6 0 1.310938 5.883405 8.286098 26 6 0 0.187313 9.626871 2.818652 27 6 0 1.310977 9.266487 2.073039 28 6 0 1.437275 9.702377 0.763562 29 6 0 0.486886 10.492281 0.139608 30 6 0 -0.633976 10.865146 0.876601 31 6 0 -0.757944 10.435939 2.187373 32 1 0 4.019178 12.355459 4.582613 33 1 0 -0.036514 12.856052 3.810996 34 1 0 1.014103 7.974945 5.420255 35 1 0 -2.077318 9.046729 4.228583 36 1 0 -2.709221 7.249416 9.059283 37 1 0 -1.199789 6.446382 10.508085 38 1 0 0.365299 5.265460 11.987329 39 1 0 3.149646 4.868175 8.735995 40 1 0 1.571507 6.050576 7.246373 41 1 0 2.082277 8.654121 2.520176 42 1 0 0.618825 10.811531 -0.887073 43 1 0 -1.405628 11.495715 0.449173 44 1 0 -0.922074 10.959227 5.138183 45 1 0 0.157639 10.087492 6.241226 46 1 0 -0.434678 6.498278 3.779607 47 1 0 -2.206114 6.582081 3.748319 48 1 0 -1.258489 7.446135 2.528485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861448 0.000000 3 F 8.714436 5.426114 0.000000 4 O 4.650843 4.249843 4.783354 0.000000 5 N 5.422620 3.569672 5.470308 3.008541 0.000000 6 N 6.260048 4.802066 5.442970 3.072879 1.358125 7 N 7.543325 4.612416 5.359546 4.771194 2.199302 8 N 2.563531 5.283369 7.437784 2.814686 4.629929 9 N 9.360394 12.759122 13.234790 9.097003 10.735962 10 C 7.423440 5.233245 5.344624 4.174987 2.081060 11 C 6.337374 3.442472 5.409858 4.117633 1.348310 12 C 4.002837 3.006752 5.823303 2.416492 1.446228 13 C 4.009875 2.880327 4.876653 1.413780 2.499401 14 C 2.844147 3.010990 5.887256 2.447273 3.821849 15 C 3.736895 3.824350 5.633448 2.964950 5.037940 16 C 1.738903 4.216574 7.174507 2.956657 4.340401 17 C 1.712530 6.308421 9.538849 5.007740 6.066380 18 C 2.550503 6.360297 8.808418 4.124500 5.612618 19 C 8.193782 11.631832 12.327701 8.057605 9.709591 20 C 3.982901 7.658620 9.521463 4.815674 6.438364 21 C 4.695848 8.792286 10.909880 6.176775 7.536433 22 C 6.071454 10.022604 11.714199 7.063938 8.495120 23 C 6.774047 10.272568 11.285149 6.847719 8.516234 24 C 6.304892 9.325401 9.948980 5.649332 7.563546 25 C 4.990955 7.990777 8.997589 4.499328 6.471849 26 C 5.227429 2.375005 3.628741 2.358559 2.883338 27 C 6.406387 3.625019 2.350699 2.639147 3.563533 28 C 7.573872 4.075113 1.351254 4.023845 4.501396 29 C 7.813266 3.621720 2.354322 4.944144 4.895231 30 C 6.882240 2.347363 3.611559 4.796753 4.413269 31 C 5.556707 1.359098 4.068609 3.687788 3.419090 32 H 8.354031 6.267369 5.629101 4.841186 3.123385 33 H 6.232871 2.826710 5.745778 4.671157 2.131121 34 H 4.125801 4.783812 5.728363 0.977420 3.464766 35 H 2.832509 2.275681 6.219395 3.358566 3.985439 36 H 2.441756 7.204658 10.616586 6.069218 6.975349 37 H 4.413411 8.829789 11.458659 6.702918 7.808170 38 H 6.765345 10.906799 12.780786 8.103126 9.389795 39 H 7.132910 9.747304 9.770782 5.808579 7.851650 40 H 4.941701 7.334054 7.953113 3.591773 5.859618 41 H 6.564373 4.515906 2.585175 2.242101 3.784833 42 H 8.847196 4.507351 2.601381 5.987474 5.848828 43 H 7.317935 2.559389 4.511040 5.767627 5.103622 44 H 3.780026 2.422193 6.348081 3.362573 2.046531 45 H 3.619601 3.971823 6.657813 2.584668 2.075673 46 H 4.231757 4.678248 5.537054 2.643951 5.251890 47 H 3.513835 4.392257 6.604911 3.958535 5.940111 48 H 4.629451 3.495229 4.902092 3.342438 5.170785 6 7 8 9 10 6 N 0.000000 7 N 2.278279 0.000000 8 N 4.963139 6.794707 0.000000 9 N 10.177595 12.437602 7.636874 0.000000 10 C 1.327062 1.358988 6.260903 11.307326 0.000000 11 C 2.212848 1.321671 5.858211 12.062780 2.079779 12 C 2.463897 3.589183 3.401426 10.163639 3.476404 13 C 3.181405 4.373829 3.005133 10.089676 4.174546 14 C 4.632327 5.774411 2.473276 10.051822 5.673526 15 C 5.684729 6.816762 3.129551 10.293143 6.669705 16 C 5.013160 6.493840 1.307001 8.899464 6.220014 17 C 6.605764 8.252085 2.307391 7.772432 7.875174 18 C 5.910190 7.793967 1.379364 6.866736 7.227318 19 C 9.228720 11.486881 6.486149 1.169294 10.403802 20 C 6.455552 8.536568 2.459046 5.404074 7.775935 21 C 7.553076 9.611970 3.742919 4.839640 8.853194 22 C 8.329321 10.479561 4.884414 3.518638 9.597767 23 C 8.158394 10.397328 5.094227 2.593629 9.391232 24 C 7.154059 9.413839 4.240550 3.513857 8.383490 25 C 6.238384 8.441565 2.855471 4.837651 7.524894 26 C 3.582428 4.075216 4.444623 11.420572 4.160660 27 C 3.809686 4.282063 5.207277 11.592193 4.184522 28 C 4.757696 4.642167 6.554963 12.907959 4.791016 29 C 5.431936 4.833063 7.229927 13.998233 5.339527 30 C 5.265680 4.632936 6.704315 13.863622 5.307851 31 C 4.402099 4.243012 5.378645 12.641725 4.742157 32 H 2.101366 2.147884 6.996180 11.396158 1.082045 33 H 3.238715 2.152716 6.172866 12.773719 3.142336 34 H 3.499878 5.412355 1.969847 8.232331 4.735446 35 H 5.034909 5.801883 3.327267 10.961897 5.946685 36 H 7.511242 9.135256 3.351860 7.734805 8.768561 37 H 7.977622 9.909725 4.094813 5.643021 9.265559 38 H 9.242916 11.359388 5.847967 3.499889 10.494058 39 H 7.292093 9.563369 4.874275 3.492630 8.451279 40 H 5.595852 7.779060 2.494397 5.649288 6.861213 41 H 3.689403 4.613365 4.962308 10.792726 4.188230 42 H 6.331901 5.495373 8.302587 15.001135 6.083264 43 H 6.068250 5.166588 7.464282 14.774741 6.026979 44 H 3.307934 3.882912 3.910568 10.918259 4.108056 45 H 2.694528 4.249512 2.816978 9.219432 3.889614 46 H 5.647087 7.032376 2.936705 9.545548 6.683596 47 H 6.655852 7.778613 3.428556 10.451215 7.673929 48 H 5.855411 6.683102 4.140140 11.252577 6.670744 11 12 13 14 15 11 C 0.000000 12 C 2.495046 0.000000 13 C 3.414328 1.547436 0.000000 14 C 4.667884 2.519110 1.557212 0.000000 15 C 5.821188 3.894064 2.553411 1.528442 0.000000 16 C 5.394598 2.933824 2.520793 1.499956 2.473485 17 C 7.178606 4.752617 4.816035 3.904306 4.655773 18 C 6.852656 4.405233 4.299170 3.665471 4.308605 19 C 11.045044 9.072694 8.998064 8.915882 9.191891 20 C 7.749745 5.420850 5.327949 4.924324 5.419977 21 C 8.825787 6.542826 6.616786 6.151677 6.692247 22 C 9.810603 7.628902 7.685476 7.347508 7.803408 23 C 9.858115 7.779605 7.699655 7.543826 7.870441 24 C 8.910336 6.865240 6.626461 6.584013 6.823278 25 C 7.816093 5.636570 5.355544 5.219482 5.523605 26 C 3.255233 2.528697 1.518159 2.520105 2.980609 27 C 3.864716 3.582741 2.526665 3.618715 3.674125 28 C 4.423561 4.720416 3.798939 4.768428 4.676199 29 C 4.507434 5.092047 4.348669 5.126857 5.113484 30 C 3.979487 4.406941 3.844462 4.418152 4.639788 31 C 3.312005 3.125522 2.558268 3.115525 3.606695 32 H 3.124143 4.470345 5.065534 6.591852 7.500245 33 H 1.081765 2.800840 3.684042 4.679323 5.844846 34 H 4.704679 2.653111 1.929734 2.477100 3.060174 35 H 4.581999 2.708737 2.150278 1.096006 2.153075 36 H 8.059458 5.696919 5.869061 4.939213 5.661458 37 H 9.036663 6.742289 6.935253 6.330395 6.964449 38 H 10.684125 8.527220 8.667510 8.285101 8.773485 39 H 9.180164 7.285880 6.944216 7.052997 7.175720 40 H 7.186861 5.069382 4.587889 4.582904 4.778223 41 H 4.336326 3.820594 2.725546 3.868863 3.839310 42 H 5.321855 6.137956 5.431626 6.178681 6.081689 43 H 4.489411 5.087178 4.694282 5.095938 5.356159 44 H 2.605773 1.094069 2.194601 2.676122 4.130512 45 H 3.287963 1.093098 2.161594 2.820082 4.218129 46 H 6.169450 4.211462 2.793786 2.168448 1.093033 47 H 6.712331 4.687334 3.507962 2.171998 1.093325 48 H 5.743748 4.216166 2.806808 2.167157 1.092407 16 17 18 19 20 16 C 0.000000 17 C 2.426874 0.000000 18 C 2.229675 1.376070 0.000000 19 C 7.740461 6.616071 5.697586 0.000000 20 C 3.592443 2.535114 1.462781 4.234881 0.000000 21 C 4.727920 3.017231 2.499951 3.717100 1.403467 22 C 5.982513 4.399587 3.770938 2.452032 2.426964 23 C 6.332488 5.216015 4.273171 1.424423 2.810462 24 C 5.538661 4.954758 3.760392 2.451689 2.426375 25 C 4.153441 3.776257 2.482485 3.718270 1.401275 26 C 3.851476 6.231481 5.770130 10.356529 6.794996 27 C 4.872813 7.236408 6.574821 10.594756 7.407313 28 C 6.127144 8.526588 7.925556 11.930857 8.784968 29 C 6.577072 8.981471 8.571316 12.980449 9.581214 30 C 5.861999 8.197871 7.975159 12.793656 9.121430 31 C 4.516335 6.834116 6.622218 11.551122 7.793107 32 H 7.093401 8.678244 7.929332 10.569681 8.323226 33 H 5.494205 7.284789 7.145754 11.719259 8.187848 34 H 2.454292 4.215113 3.217307 7.166131 3.839507 35 H 2.117816 4.254182 4.335808 9.811345 5.703442 36 H 3.484839 1.080338 2.219998 6.617540 2.943583 37 H 4.842048 2.713423 2.729055 4.581775 2.163346 38 H 6.873803 5.057706 4.645786 2.672363 3.410437 39 H 6.177096 5.897722 4.629383 2.672873 3.408703 40 H 3.769232 4.055622 2.684630 4.591445 2.150510 41 H 4.904147 7.151560 6.309732 9.839964 6.955296 42 H 7.641836 10.047791 9.647183 13.999016 10.650909 43 H 6.506685 8.754321 8.675053 13.685929 9.895501 44 H 3.129220 4.822016 4.784664 9.802868 5.958254 45 H 2.647904 4.022914 3.607454 8.125799 4.520826 46 H 2.759799 4.778270 4.140209 8.482625 5.011289 47 H 2.695515 4.476405 4.356414 9.343207 5.513395 48 H 3.427378 5.690767 5.367949 10.168629 6.470574 21 22 23 24 25 21 C 0.000000 22 C 1.384327 0.000000 23 C 2.414238 1.402803 0.000000 24 C 2.784397 2.421903 1.402194 0.000000 25 C 2.409476 2.784846 2.415083 1.385945 0.000000 26 C 8.108769 9.155949 9.094840 7.947762 6.720791 27 C 8.775782 9.690104 9.431518 8.174060 7.074415 28 C 10.155354 11.071294 10.790312 9.512792 8.437361 29 C 10.917324 11.932919 11.777203 10.552952 9.396069 30 C 10.394891 11.510083 11.515863 10.384400 9.137893 31 C 9.043090 10.180851 10.246095 9.165223 7.886716 32 H 9.374578 9.994341 9.668033 8.651376 7.933338 33 H 9.237146 10.315415 10.474522 9.565816 8.394043 34 H 5.204204 6.094818 5.919569 4.762177 3.560296 35 H 6.824464 8.092372 8.415715 7.539299 6.160383 36 H 2.908374 4.239525 5.288815 5.310533 4.315725 37 H 1.085959 2.131694 3.391503 3.870269 3.399693 38 H 2.147589 1.084948 2.155924 3.404167 3.869781 39 H 3.868800 3.404162 2.155564 1.084415 2.148010 40 H 3.392841 3.869655 3.397516 2.142231 1.084837 41 H 8.338602 9.137767 8.748333 7.440373 6.443422 42 H 11.992819 12.998182 12.814824 11.571146 10.436116 43 H 11.122924 12.290506 12.379296 11.293730 10.014747 44 H 6.981949 8.163229 8.469116 7.650994 6.376494 45 H 5.568545 6.632790 6.834107 6.012819 4.815179 46 H 6.342952 7.323999 7.224245 6.088212 4.871725 47 H 6.670142 7.821200 8.009007 7.077003 5.783531 48 H 7.763030 8.858833 8.871045 7.767320 6.495705 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.406554 1.385887 0.000000 29 C 2.831247 2.433075 1.384380 0.000000 30 C 2.445282 2.787476 2.378002 1.392307 0.000000 31 C 1.395212 2.379311 2.717413 2.397106 1.384814 32 H 5.023937 4.813944 5.318855 5.974012 6.132487 33 H 3.385625 4.209655 4.626507 4.397778 3.596017 34 H 3.190733 3.600009 4.984765 5.873685 5.631538 35 H 2.730022 4.021841 4.978816 5.038301 4.077458 36 H 7.279263 8.308921 9.593197 10.014584 9.183487 37 H 8.436050 9.241587 10.607136 11.256975 10.611838 38 H 10.154714 10.732925 12.116448 12.950017 12.482121 39 H 8.150800 8.192730 9.479525 10.612197 10.585345 40 H 5.857524 6.096994 7.441808 8.450518 8.283613 41 H 2.150865 1.081585 2.144892 3.404587 3.868851 42 H 3.914336 3.410059 2.150507 1.083237 2.164008 43 H 3.412400 3.871220 3.375944 2.164328 1.084324 44 H 2.895882 4.152949 5.126744 5.214303 4.272345 45 H 3.453558 4.402047 5.638314 6.123888 5.478194 46 H 3.331426 3.690889 4.781943 5.481873 5.247543 47 H 3.982903 4.731017 5.649717 5.963615 5.391014 48 H 2.632517 3.181708 3.933539 4.246419 3.848166 31 32 33 34 35 31 C 0.000000 32 H 5.678259 0.000000 33 H 3.002259 4.158680 0.000000 34 H 4.432626 5.377827 5.245828 0.000000 35 H 2.799498 6.945523 4.341681 3.482196 0.000000 36 H 7.822056 9.559478 8.131558 5.256621 5.192812 37 H 9.238292 9.862354 9.342809 5.755331 6.853029 38 H 11.137086 10.883416 11.163824 7.133633 8.970090 39 H 9.442124 8.606165 9.910267 5.020626 8.068347 40 H 7.088810 7.268993 7.791151 2.710830 5.603384 41 H 3.369345 4.658876 4.879724 3.164290 4.513870 42 H 3.389510 6.622958 5.165403 6.927110 6.045962 43 H 2.136343 6.874082 3.876448 6.554585 4.553311 44 H 3.001341 5.164697 2.478625 3.568513 2.412387 45 H 4.170544 4.775579 3.688988 2.422887 3.182602 46 H 4.259681 7.401906 6.370306 2.640310 3.065036 47 H 4.402950 8.531248 6.638810 3.886545 2.514306 48 H 3.050546 7.494976 5.692562 3.715730 2.474412 36 37 38 39 40 36 H 0.000000 37 H 2.241043 0.000000 38 H 4.686386 2.456062 0.000000 39 H 6.332547 4.954657 4.299023 0.000000 40 H 4.800885 4.298314 4.954595 2.471349 0.000000 41 H 8.227489 8.913627 10.200884 7.355886 5.419988 42 H 11.076758 12.337403 14.020465 11.590167 9.472446 43 H 9.688365 11.256991 13.231830 11.547563 9.204064 44 H 5.686090 7.019882 8.999285 8.162357 5.895529 45 H 4.920875 5.771168 7.504187 6.512852 4.393863 46 H 5.797649 6.772038 8.338256 6.330117 4.030345 47 H 5.376318 6.835607 8.730804 7.516551 5.175838 48 H 6.692880 8.042198 9.841837 8.038078 5.675819 41 42 43 44 45 41 H 0.000000 42 H 4.290158 0.000000 43 H 4.952695 2.520331 0.000000 44 H 4.603650 6.220924 4.744308 0.000000 45 H 4.427753 7.179804 6.162368 1.772684 0.000000 46 H 3.545263 6.441423 6.083495 4.688640 4.392364 47 H 4.918534 6.881525 5.972348 4.768636 4.908138 48 H 3.552466 5.149392 4.554590 4.389250 4.771439 46 47 48 46 H 0.000000 47 H 1.773693 0.000000 48 H 1.772682 1.769908 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2431562 0.0688487 0.0639471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.4243265068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st 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 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.023837 0.010953 -0.027068 Rot= 0.999999 -0.000963 0.000243 -0.000338 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= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2892 2750. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 925 627. Error on total polarization charges = 0.01026 SCF Done: E(RM06L) = -1795.28910209 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000833728 -0.000224189 0.000963368 2 9 -0.000638036 -0.000480217 0.000827660 3 9 -0.001176517 0.000433329 0.000825803 4 8 -0.002354595 -0.001274462 0.000675899 5 7 -0.001755058 -0.000321186 -0.002757254 6 7 0.000299193 -0.000800866 -0.000160231 7 7 0.000897053 0.000405643 0.000124414 8 7 0.001423466 -0.000826525 0.000001906 9 7 0.000150731 0.000669997 0.000332026 10 6 0.001642795 0.000406484 0.001276149 11 6 -0.001198930 0.000686278 -0.001552613 12 6 -0.000239060 0.002255995 0.002330264 13 6 0.001126863 -0.002402844 0.000649208 14 6 -0.002643887 -0.000552801 0.000427935 15 6 -0.000204771 -0.000105860 -0.000424074 16 6 0.000683217 -0.000213600 -0.000166545 17 6 0.000175875 0.000040670 0.000974284 18 6 -0.001798821 0.001796825 -0.001217918 19 6 -0.000765126 -0.001029534 -0.001126466 20 6 -0.000696249 -0.000011356 0.000422878 21 6 -0.000647965 -0.000074456 0.001546570 22 6 -0.001609008 0.000474179 0.001179215 23 6 0.000569460 0.000580194 -0.000042518 24 6 0.000488049 0.000303160 -0.001221399 25 6 0.002411829 -0.001252638 -0.000804909 26 6 0.003402647 0.002304785 0.000910239 27 6 -0.001157176 0.000435339 -0.000870765 28 6 0.003213126 -0.001884042 -0.001822297 29 6 -0.002745241 0.000761073 0.001235147 30 6 0.000400239 0.000438030 -0.001334181 31 6 0.001110833 0.001282440 0.000367083 32 1 -0.000276086 -0.000157665 0.000239519 33 1 -0.000221167 0.000129519 -0.000073310 34 1 0.000705408 0.000748075 -0.002156512 35 1 0.000267933 -0.001565724 0.000297746 36 1 -0.000039722 -0.000203038 0.000188318 37 1 0.000363425 -0.000030010 -0.000050389 38 1 -0.000373135 0.000245055 -0.000183487 39 1 0.000260045 0.000105957 -0.000386339 40 1 0.000070217 0.000052321 0.000194320 41 1 0.000180921 -0.000339271 0.000383718 42 1 0.000357214 -0.000077755 -0.000186329 43 1 0.000082960 -0.000143240 0.000209565 44 1 0.000306597 -0.001398575 0.000044050 45 1 0.000093694 0.000415917 0.000176653 46 1 0.000075747 0.000344988 0.000141979 47 1 0.000644375 0.000409437 0.000103628 48 1 -0.000029637 -0.000355833 -0.000512011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402647 RMS 0.001050894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003491480 RMS 0.000848672 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 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 199 DE= 5.20D-04 DEPred=-6.64D-04 R=-7.83D-01 Trust test=-7.83D-01 RLast= 5.02D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00005 0.00100 0.00253 0.00380 0.00393 Eigenvalues --- 0.00781 0.01053 0.01236 0.01329 0.01470 Eigenvalues --- 0.01487 0.01790 0.01839 0.01986 0.02035 Eigenvalues --- 0.02047 0.02101 0.02122 0.02127 0.02134 Eigenvalues --- 0.02150 0.02174 0.02176 0.02206 0.02214 Eigenvalues --- 0.02217 0.02230 0.02242 0.02248 0.02256 Eigenvalues --- 0.02269 0.02325 0.02414 0.02524 0.02573 Eigenvalues --- 0.02876 0.04123 0.04344 0.04493 0.04915 Eigenvalues --- 0.05321 0.05552 0.05597 0.05749 0.05864 Eigenvalues --- 0.06704 0.06809 0.08877 0.09677 0.11965 Eigenvalues --- 0.13982 0.14650 0.15391 0.15583 0.15941 Eigenvalues --- 0.15974 0.15993 0.15999 0.16001 0.16002 Eigenvalues --- 0.16006 0.16008 0.16058 0.16149 0.16179 Eigenvalues --- 0.18201 0.18885 0.19297 0.19961 0.20720 Eigenvalues --- 0.21833 0.22297 0.22774 0.22917 0.23607 Eigenvalues --- 0.23666 0.23714 0.24388 0.24561 0.24846 Eigenvalues --- 0.24940 0.25048 0.25278 0.25471 0.26060 Eigenvalues --- 0.28024 0.28139 0.29479 0.29586 0.30259 Eigenvalues --- 0.30450 0.32574 0.33102 0.34029 0.34434 Eigenvalues --- 0.34472 0.34516 0.34586 0.34776 0.35190 Eigenvalues --- 0.35399 0.35419 0.35439 0.35483 0.35534 Eigenvalues --- 0.35578 0.35763 0.35938 0.36082 0.36495 Eigenvalues --- 0.37690 0.38433 0.41392 0.41902 0.42198 Eigenvalues --- 0.42642 0.43631 0.43930 0.44615 0.45164 Eigenvalues --- 0.45509 0.46530 0.46772 0.46879 0.47225 Eigenvalues --- 0.47963 0.48307 0.48709 0.49378 0.50073 Eigenvalues --- 0.51530 0.52170 0.53617 0.55684 0.57236 Eigenvalues --- 0.61217 0.63426 1.26060 Eigenvalue 1 is 4.81D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.28567 0.28269 0.26553 0.23620 0.23322 D17 D14 D68 D19 D33 1 -0.23188 -0.21620 0.21607 -0.20709 -0.20248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 RFO step: Lambda=-2.55047381D-03. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26499 0.35181 0.38320 Iteration 1 RMS(Cart)= 0.08210891 RMS(Int)= 0.00110602 Iteration 2 RMS(Cart)= 0.00275050 RMS(Int)= 0.00003843 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00003840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28605 0.00163 0.00471 0.00000 0.00470 3.29075 R2 3.23621 -0.00045 -0.00029 0.00000 -0.00029 3.23593 R3 2.56832 0.00078 0.00249 0.00000 0.00249 2.57082 R4 2.55350 -0.00150 -0.00540 0.00000 -0.00540 2.54810 R5 2.67166 -0.00135 -0.00524 0.00000 -0.00524 2.66641 R6 1.84706 -0.00235 -0.00487 0.00000 -0.00487 1.84218 R7 2.56648 0.00091 0.00066 0.00000 0.00062 2.56711 R8 2.54794 0.00158 0.00170 0.00000 0.00166 2.54960 R9 2.73298 0.00039 -0.00089 0.00000 -0.00089 2.73208 R10 2.50778 -0.00019 -0.00020 0.00000 -0.00018 2.50760 R11 2.56812 0.00081 0.00060 0.00000 0.00064 2.56876 R12 2.49760 0.00178 0.00224 0.00000 0.00225 2.49984 R13 2.46987 0.00007 0.00086 0.00000 0.00085 2.47072 R14 2.60662 -0.00015 -0.00068 0.00000 -0.00068 2.60594 R15 2.20964 -0.00004 -0.00018 0.00000 -0.00018 2.20947 R16 2.04477 -0.00029 -0.00079 0.00000 -0.00079 2.04398 R17 2.04424 0.00026 -0.00002 0.00000 -0.00002 2.04422 R18 2.92423 0.00108 0.00690 0.00000 0.00690 2.93113 R19 2.06749 -0.00095 -0.00382 0.00000 -0.00382 2.06367 R20 2.06566 0.00005 -0.00090 0.00000 -0.00090 2.06476 R21 2.94270 0.00258 0.01136 0.00000 0.01136 2.95407 R22 2.86890 0.00048 0.00266 0.00000 0.00266 2.87156 R23 2.88834 0.00016 -0.00100 0.00000 -0.00100 2.88733 R24 2.83451 0.00048 0.00079 0.00000 0.00079 2.83529 R25 2.07115 -0.00122 -0.00216 0.00000 -0.00216 2.06899 R26 2.06553 -0.00012 -0.00060 0.00000 -0.00060 2.06493 R27 2.06609 -0.00074 -0.00194 0.00000 -0.00194 2.06415 R28 2.06435 0.00040 0.00089 0.00000 0.00089 2.06524 R29 2.60040 -0.00051 -0.00099 0.00000 -0.00098 2.59942 R30 2.04154 0.00021 0.00022 0.00000 0.00022 2.04176 R31 2.76426 0.00003 0.00122 0.00000 0.00122 2.76548 R32 2.69177 -0.00070 -0.00163 0.00000 -0.00163 2.69014 R33 2.65217 0.00088 0.00158 0.00000 0.00158 2.65375 R34 2.64803 0.00222 0.00416 0.00000 0.00416 2.65218 R35 2.61600 -0.00113 -0.00162 0.00000 -0.00162 2.61438 R36 2.05217 -0.00034 -0.00098 0.00000 -0.00098 2.05119 R37 2.65091 0.00182 0.00321 0.00000 0.00321 2.65412 R38 2.05025 -0.00013 -0.00037 0.00000 -0.00037 2.04989 R39 2.64976 0.00112 0.00187 0.00000 0.00187 2.65163 R40 2.61906 -0.00122 -0.00197 0.00000 -0.00197 2.61709 R41 2.04925 0.00033 0.00073 0.00000 0.00073 2.04998 R42 2.05004 -0.00016 -0.00047 0.00000 -0.00047 2.04958 R43 2.63780 0.00018 0.00003 0.00000 0.00002 2.63782 R44 2.63657 -0.00020 -0.00052 0.00000 -0.00053 2.63604 R45 2.61895 0.00060 0.00142 0.00000 0.00142 2.62036 R46 2.04390 0.00048 0.00145 0.00000 0.00145 2.04535 R47 2.61610 0.00169 0.00366 0.00000 0.00367 2.61976 R48 2.63108 -0.00083 -0.00235 0.00000 -0.00235 2.62873 R49 2.04702 0.00020 0.00082 0.00000 0.00082 2.04784 R50 2.61692 0.00027 0.00040 0.00000 0.00040 2.61732 R51 2.04907 -0.00023 -0.00061 0.00000 -0.00061 2.04846 A1 1.55958 0.00018 0.00053 0.00000 0.00050 1.56008 A2 1.85305 0.00068 0.00165 0.00000 0.00165 1.85470 A3 1.91454 -0.00020 0.00046 0.00000 0.00056 1.91510 A4 2.14530 -0.00263 -0.01509 0.00000 -0.01481 2.13049 A5 2.20656 0.00293 0.02170 0.00000 0.02192 2.22847 A6 1.77337 0.00092 0.00190 0.00000 0.00184 1.77520 A7 1.77595 0.00073 0.00298 0.00000 0.00299 1.77894 A8 1.95772 -0.00107 -0.00346 0.00000 -0.00349 1.95422 A9 2.02503 -0.00052 -0.00247 0.00000 -0.00246 2.02257 A10 2.11376 0.00001 0.00025 0.00000 0.00024 2.11400 A11 2.14431 0.00050 0.00227 0.00000 0.00226 2.14657 A12 1.93579 -0.00094 -0.00288 0.00000 -0.00294 1.93285 A13 2.13241 0.00050 0.00024 0.00000 0.00027 2.13268 A14 2.21494 0.00043 0.00259 0.00000 0.00262 2.21756 A15 1.97514 -0.00131 -0.00494 0.00000 -0.00494 1.97020 A16 1.85909 0.00124 0.01190 0.00000 0.01189 1.87098 A17 1.89994 -0.00000 -0.00715 0.00000 -0.00715 1.89279 A18 1.94089 -0.00094 -0.00464 0.00000 -0.00465 1.93624 A19 1.89668 0.00127 0.00488 0.00000 0.00490 1.90158 A20 1.88999 -0.00025 -0.00000 0.00000 -0.00001 1.88997 A21 1.90763 0.00233 0.00621 0.00000 0.00621 1.91384 A22 1.93428 -0.00204 -0.00542 0.00000 -0.00541 1.92887 A23 1.86852 -0.00005 -0.00227 0.00000 -0.00227 1.86625 A24 1.89308 0.00036 0.00584 0.00000 0.00583 1.89891 A25 1.93986 -0.00349 -0.00704 0.00000 -0.00703 1.93283 A26 1.92078 0.00284 0.00246 0.00000 0.00245 1.92324 A27 1.94926 -0.00077 -0.00683 0.00000 -0.00684 1.94242 A28 1.93858 -0.00138 -0.01249 0.00000 -0.01250 1.92608 A29 1.86737 0.00133 0.00884 0.00000 0.00884 1.87621 A30 1.91150 0.00173 0.01099 0.00000 0.01101 1.92251 A31 1.90481 -0.00039 0.00035 0.00000 0.00036 1.90516 A32 1.89073 -0.00054 -0.00070 0.00000 -0.00069 1.89003 A33 1.92896 -0.00062 -0.00276 0.00000 -0.00276 1.92620 A34 1.93359 -0.00026 -0.00142 0.00000 -0.00142 1.93217 A35 1.92783 0.00087 0.00315 0.00000 0.00315 1.93098 A36 1.89259 0.00027 0.00073 0.00000 0.00073 1.89332 A37 1.89217 -0.00010 -0.00084 0.00000 -0.00084 1.89133 A38 1.88747 -0.00015 0.00119 0.00000 0.00119 1.88866 A39 1.98747 -0.00008 0.00006 0.00000 0.00011 1.98758 A40 2.14091 0.00004 0.00262 0.00000 0.00271 2.14362 A41 2.15392 0.00006 -0.00205 0.00000 -0.00196 2.15196 A42 1.93498 -0.00076 -0.00269 0.00000 -0.00268 1.93229 A43 2.09820 0.00052 0.00255 0.00000 0.00255 2.10075 A44 2.24999 0.00024 0.00003 0.00000 0.00003 2.25002 A45 1.98500 0.00172 0.00557 0.00000 0.00557 1.99057 A46 2.09063 -0.00083 -0.00217 0.00000 -0.00217 2.08846 A47 2.20749 -0.00089 -0.00337 0.00000 -0.00337 2.20413 A48 2.11914 -0.00086 -0.00274 0.00000 -0.00274 2.11639 A49 2.09712 -0.00008 -0.00056 0.00000 -0.00056 2.09656 A50 2.06691 0.00095 0.00332 0.00000 0.00332 2.07023 A51 2.11268 -0.00043 -0.00132 0.00000 -0.00132 2.11136 A52 2.09702 0.00027 0.00027 0.00000 0.00027 2.09729 A53 2.07345 0.00016 0.00104 0.00000 0.00104 2.07448 A54 2.09511 -0.00061 -0.00256 0.00000 -0.00256 2.09254 A55 2.10084 -0.00018 -0.00075 0.00000 -0.00075 2.10010 A56 2.08723 0.00079 0.00330 0.00000 0.00330 2.09054 A57 2.09944 -0.00054 -0.00274 0.00000 -0.00274 2.09670 A58 2.09970 -0.00069 -0.00183 0.00000 -0.00183 2.09787 A59 2.08404 0.00123 0.00458 0.00000 0.00458 2.08861 A60 2.09507 -0.00072 -0.00243 0.00000 -0.00243 2.09264 A61 2.08825 0.00069 0.00226 0.00000 0.00226 2.09051 A62 2.09986 0.00002 0.00017 0.00000 0.00017 2.10003 A63 2.11256 -0.00042 -0.00159 0.00000 -0.00159 2.11098 A64 2.08081 0.00028 -0.00014 0.00000 -0.00014 2.08067 A65 2.08976 0.00015 0.00176 0.00000 0.00176 2.09152 A66 2.09757 0.00268 0.00750 0.00000 0.00757 2.10514 A67 2.14283 -0.00282 -0.00634 0.00000 -0.00627 2.13656 A68 2.04139 0.00015 -0.00025 0.00000 -0.00022 2.04117 A69 2.09078 0.00009 0.00153 0.00000 0.00152 2.09230 A70 2.09371 -0.00030 -0.00319 0.00000 -0.00319 2.09052 A71 2.09867 0.00020 0.00168 0.00000 0.00168 2.10036 A72 2.06581 0.00043 0.00280 0.00000 0.00280 2.06861 A73 2.07286 0.00055 0.00181 0.00000 0.00181 2.07467 A74 2.14451 -0.00098 -0.00461 0.00000 -0.00461 2.13990 A75 2.05657 0.00078 0.00440 0.00000 0.00441 2.06098 A76 2.10799 -0.00076 -0.00574 0.00000 -0.00574 2.10224 A77 2.11861 -0.00002 0.00134 0.00000 0.00134 2.11995 A78 2.08299 -0.00042 -0.00277 0.00000 -0.00277 2.08022 A79 2.11762 0.00036 0.00221 0.00000 0.00221 2.11984 A80 2.08248 0.00006 0.00063 0.00000 0.00063 2.08311 A81 2.07943 -0.00108 -0.00276 0.00000 -0.00274 2.07670 A82 2.05290 0.00072 0.00140 0.00000 0.00142 2.05433 A83 2.14999 0.00037 0.00178 0.00000 0.00177 2.15177 A84 3.14717 -0.00046 -0.00320 0.00000 -0.00320 3.14397 A85 3.16098 -0.00130 -0.01865 0.00000 -0.01865 3.14233 D1 -0.00439 0.00025 0.00417 0.00000 0.00417 -0.00022 D2 3.09342 0.00087 0.04079 0.00000 0.04077 3.13419 D3 0.00693 -0.00009 -0.00259 0.00000 -0.00259 0.00434 D4 -3.12858 -0.00007 0.00639 0.00000 0.00639 -3.12219 D5 1.27321 0.00131 -0.02478 0.00000 -0.02478 1.24844 D6 -0.81226 0.00064 -0.03256 0.00000 -0.03257 -0.84483 D7 -2.90718 -0.00160 -0.03107 0.00000 -0.03107 -2.93824 D8 0.01046 0.00056 0.00184 0.00000 0.00181 0.01227 D9 2.96746 0.00146 0.05170 0.00000 0.05202 3.01948 D10 -0.01427 -0.00049 -0.00052 0.00000 -0.00052 -0.01479 D11 3.13592 -0.00003 0.00436 0.00000 0.00431 3.14023 D12 -2.96318 -0.00067 -0.04945 0.00000 -0.04924 -3.01243 D13 0.18701 -0.00022 -0.04457 0.00000 -0.04442 0.14259 D14 -1.25630 -0.00132 -0.05847 0.00000 -0.05846 -1.31476 D15 2.88890 -0.00019 -0.05780 0.00000 -0.05780 2.83110 D16 0.85451 -0.00056 -0.06043 0.00000 -0.06045 0.79406 D17 1.66884 -0.00075 -0.00207 0.00000 -0.00204 1.66680 D18 -0.46915 0.00037 -0.00140 0.00000 -0.00138 -0.47053 D19 -2.50354 0.00001 -0.00403 0.00000 -0.00403 -2.50757 D20 -0.00381 -0.00046 -0.00263 0.00000 -0.00258 -0.00639 D21 3.12371 -0.00026 0.00134 0.00000 0.00134 3.12505 D22 -0.00428 0.00018 0.00234 0.00000 0.00229 -0.00199 D23 -3.13153 -0.00002 -0.00170 0.00000 -0.00170 -3.13323 D24 0.01090 0.00019 -0.00099 0.00000 -0.00097 0.00993 D25 -3.13980 -0.00029 -0.00618 0.00000 -0.00610 3.13729 D26 0.00054 -0.00035 -0.00453 0.00000 -0.00453 -0.00399 D27 -3.09689 -0.00097 -0.04144 0.00000 -0.04146 -3.13836 D28 0.00499 0.00028 0.00251 0.00000 0.00251 0.00750 D29 3.13574 0.00031 0.00617 0.00000 0.00617 -3.14128 D30 1.23410 0.00013 0.01210 0.00000 0.01211 1.24621 D31 -2.93835 -0.00074 0.01285 0.00000 0.01284 -2.92551 D32 -0.82451 0.00084 0.01528 0.00000 0.01529 -0.80922 D33 -2.95731 0.00016 0.02069 0.00000 0.02069 -2.93662 D34 -0.84658 -0.00071 0.02143 0.00000 0.02143 -0.82515 D35 1.26727 0.00087 0.02386 0.00000 0.02387 1.29114 D36 -0.87856 0.00009 0.02096 0.00000 0.02096 -0.85760 D37 1.23218 -0.00077 0.02170 0.00000 0.02169 1.25387 D38 -2.93716 0.00080 0.02413 0.00000 0.02413 -2.91303 D39 -1.05206 0.00072 0.04595 0.00000 0.04596 -1.00609 D40 1.08749 0.00141 0.04644 0.00000 0.04643 1.13392 D41 -3.13542 0.00080 0.04394 0.00000 0.04394 -3.09148 D42 3.13694 -0.00114 0.03793 0.00000 0.03793 -3.10831 D43 -1.00670 -0.00045 0.03842 0.00000 0.03840 -0.96830 D44 1.05358 -0.00106 0.03591 0.00000 0.03591 1.08949 D45 1.01137 0.00117 0.04134 0.00000 0.04135 1.05273 D46 -3.13227 0.00187 0.04183 0.00000 0.04182 -3.09045 D47 -1.07199 0.00125 0.03932 0.00000 0.03933 -1.03266 D48 -0.04082 0.00024 0.06532 0.00000 0.06533 0.02451 D49 -3.12403 0.00006 0.03472 0.00000 0.03472 -3.08931 D50 2.04132 0.00105 0.06749 0.00000 0.06748 2.10881 D51 -1.04189 0.00087 0.03689 0.00000 0.03688 -1.00501 D52 -2.14435 0.00111 0.07184 0.00000 0.07184 -2.07252 D53 1.05562 0.00093 0.04123 0.00000 0.04123 1.09685 D54 1.03139 -0.00063 -0.00677 0.00000 -0.00677 1.02463 D55 3.12959 -0.00087 -0.00859 0.00000 -0.00859 3.12101 D56 -1.06254 -0.00066 -0.00597 0.00000 -0.00597 -1.06851 D57 -1.12356 0.00043 0.00612 0.00000 0.00611 -1.11744 D58 0.97464 0.00019 0.00430 0.00000 0.00429 0.97894 D59 3.06569 0.00040 0.00692 0.00000 0.00691 3.07261 D60 3.09248 0.00029 0.00022 0.00000 0.00022 3.09270 D61 -1.09251 0.00005 -0.00160 0.00000 -0.00160 -1.09410 D62 0.99854 0.00026 0.00102 0.00000 0.00102 0.99957 D63 2.29998 0.00027 -0.03710 0.00000 -0.03711 2.26287 D64 -0.88958 0.00094 0.00301 0.00000 0.00300 -0.88658 D65 -1.82198 -0.00044 -0.04671 0.00000 -0.04670 -1.86868 D66 1.27165 0.00023 -0.00660 0.00000 -0.00659 1.26506 D67 0.25390 -0.00023 -0.04030 0.00000 -0.04030 0.21360 D68 -2.93566 0.00045 -0.00019 0.00000 -0.00019 -2.93585 D69 -0.00822 -0.00009 0.00065 0.00000 0.00065 -0.00756 D70 -3.13811 -0.00012 -0.00331 0.00000 -0.00331 -3.14141 D71 3.12662 -0.00012 -0.00930 0.00000 -0.00930 3.11732 D72 -0.00327 -0.00015 -0.01326 0.00000 -0.01326 -0.01653 D73 3.03044 -0.00012 -0.01532 0.00000 -0.01533 3.01512 D74 -0.11794 0.00003 -0.00951 0.00000 -0.00951 -0.12745 D75 -0.12350 -0.00007 -0.01112 0.00000 -0.01112 -0.13462 D76 3.01130 0.00007 -0.00530 0.00000 -0.00530 3.00600 D77 3.13490 0.00008 0.00277 0.00000 0.00277 3.13767 D78 -0.01522 0.00004 0.00097 0.00000 0.00097 -0.01425 D79 -0.00001 -0.00007 -0.00295 0.00000 -0.00295 -0.00296 D80 3.13305 -0.00010 -0.00475 0.00000 -0.00475 3.12830 D81 -3.13353 -0.00013 -0.00513 0.00000 -0.00513 -3.13866 D82 -0.00266 -0.00001 -0.00124 0.00000 -0.00123 -0.00389 D83 0.00147 0.00000 0.00051 0.00000 0.00051 0.00198 D84 3.13235 0.00012 0.00441 0.00000 0.00441 3.13676 D85 -0.00057 0.00005 0.00265 0.00000 0.00265 0.00207 D86 3.13763 0.00004 0.00137 0.00000 0.00137 3.13901 D87 -3.13375 0.00008 0.00442 0.00000 0.00442 -3.12933 D88 0.00446 0.00007 0.00315 0.00000 0.00315 0.00761 D89 3.13865 0.00007 0.00111 0.00000 0.00111 3.13977 D90 -0.00027 0.00003 0.00010 0.00000 0.00010 -0.00016 D91 0.00042 0.00008 0.00238 0.00000 0.00238 0.00280 D92 -3.13850 0.00005 0.00138 0.00000 0.00138 -3.13712 D93 -3.13722 -0.00013 -0.00351 0.00000 -0.00351 -3.14073 D94 0.00693 -0.00011 -0.00395 0.00000 -0.00394 0.00299 D95 0.00170 -0.00009 -0.00250 0.00000 -0.00250 -0.00080 D96 -3.13734 -0.00008 -0.00294 0.00000 -0.00294 -3.14027 D97 -0.00233 0.00008 0.00219 0.00000 0.00219 -0.00013 D98 -3.13315 -0.00004 -0.00172 0.00000 -0.00171 -3.13486 D99 3.13669 0.00006 0.00263 0.00000 0.00263 3.13933 D100 0.00587 -0.00006 -0.00128 0.00000 -0.00128 0.00460 D101 -3.09757 -0.00030 -0.02447 0.00000 -0.02442 -3.12200 D102 0.03725 -0.00006 -0.02050 0.00000 -0.02046 0.01679 D103 -0.01105 -0.00023 0.00434 0.00000 0.00434 -0.00671 D104 3.12378 0.00001 0.00831 0.00000 0.00830 3.13208 D105 0.00648 -0.00006 0.00505 0.00000 0.00509 0.01157 D106 3.10247 0.00036 0.01961 0.00000 0.01966 3.12213 D107 -3.07849 -0.00032 -0.02469 0.00000 -0.02471 -3.10321 D108 0.01749 0.00010 -0.01013 0.00000 -0.01014 0.00735 D109 3.14126 0.00011 0.00060 0.00000 0.00060 -3.14132 D110 -0.00179 0.00021 0.00269 0.00000 0.00270 0.00090 D111 0.00646 -0.00014 -0.00338 0.00000 -0.00337 0.00309 D112 -3.13660 -0.00003 -0.00129 0.00000 -0.00127 -3.13787 D113 -3.13413 0.00007 -0.00216 0.00000 -0.00215 -3.13628 D114 0.00165 0.00003 -0.00112 0.00000 -0.00111 0.00054 D115 0.00893 -0.00003 -0.00425 0.00000 -0.00426 0.00468 D116 -3.13847 -0.00007 -0.00321 0.00000 -0.00322 3.14150 D117 -0.00281 -0.00011 -0.00132 0.00000 -0.00132 -0.00414 D118 3.12452 0.00007 0.00614 0.00000 0.00614 3.13065 D119 -3.13856 -0.00007 -0.00234 0.00000 -0.00235 -3.14091 D120 -0.01123 0.00011 0.00511 0.00000 0.00511 -0.00612 D121 3.08599 0.00044 0.02301 0.00000 0.02303 3.10902 D122 -0.01065 0.00007 0.00872 0.00000 0.00873 -0.00192 D123 -0.04163 0.00027 0.01571 0.00000 0.01571 -0.02592 D124 -3.13826 -0.00010 0.00142 0.00000 0.00141 -3.13685 Item Value Threshold Converged? Maximum Force 0.003491 0.000002 NO RMS Force 0.000849 0.000001 NO Maximum Displacement 0.335973 0.000006 NO RMS Displacement 0.083149 0.000004 NO Predicted change in Energy=-8.624055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.871836 8.159514 6.760348 2 9 0 -1.775677 10.954883 2.986314 3 9 0 2.421182 9.303724 -0.032930 4 8 0 1.198416 8.346197 4.502927 5 7 0 1.068628 11.329090 4.942969 6 7 0 2.374433 11.117279 5.251856 7 7 0 2.131272 13.028087 4.038096 8 7 0 -0.460649 7.308973 6.541279 9 7 0 3.527429 3.880202 12.070448 10 6 0 2.958259 12.167257 4.688357 11 6 0 0.950228 12.459254 4.215631 12 6 0 0.044039 10.349345 5.226746 13 6 0 0.067840 9.149691 4.243827 14 6 0 -1.245826 8.322367 4.426813 15 6 0 -1.260673 7.096043 3.515540 16 6 0 -1.403940 7.904041 5.858988 17 6 0 -2.144479 7.415420 8.120318 18 6 0 -0.857159 7.026204 7.831423 19 6 0 2.777958 4.417390 11.351596 20 6 0 0.071584 6.359148 8.744712 21 6 0 -0.238323 6.189810 10.103884 22 6 0 0.642145 5.554177 10.961051 23 6 0 1.867231 5.070250 10.473604 24 6 0 2.189330 5.235402 9.117914 25 6 0 1.299168 5.872384 8.269487 26 6 0 0.187893 9.632609 2.808049 27 6 0 1.264007 9.236100 2.012295 28 6 0 1.370824 9.704545 0.711560 29 6 0 0.442300 10.567004 0.149521 30 6 0 -0.631346 10.975167 0.934220 31 6 0 -0.735372 10.506120 2.233246 32 1 0 4.026864 12.318295 4.760402 33 1 0 -0.006221 12.818031 3.859712 34 1 0 1.023243 7.892661 5.347873 35 1 0 -2.085033 8.974900 4.164789 36 1 0 -2.700151 7.294415 9.038995 37 1 0 -1.175330 6.567469 10.500842 38 1 0 0.393130 5.431168 12.009645 39 1 0 3.134540 4.861219 8.739285 40 1 0 1.546467 5.993914 7.220483 41 1 0 2.012457 8.566127 2.415341 42 1 0 0.560213 10.911592 -0.871114 43 1 0 -1.383711 11.656306 0.553364 44 1 0 -0.916957 10.866601 5.188009 45 1 0 0.192804 9.978043 6.243518 46 1 0 -0.401634 6.454699 3.727090 47 1 0 -2.172659 6.514035 3.666107 48 1 0 -1.216264 7.395858 2.465527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822757 0.000000 3 F 8.687571 5.427319 0.000000 4 O 4.658085 4.236813 4.794373 0.000000 5 N 5.373671 3.472550 5.539953 3.017969 0.000000 6 N 6.208645 4.731011 5.587497 3.102066 1.358455 7 N 7.492980 4.546282 5.525232 4.796497 2.198772 8 N 2.566172 5.259252 7.450114 2.825457 4.588531 9 N 9.352019 12.676574 13.309024 9.090478 10.598707 10 C 7.371917 5.174645 5.547866 4.210930 2.082800 11 C 6.290590 3.347373 5.492845 4.130541 1.349188 12 C 3.955960 2.949166 5.865861 2.422624 1.445757 13 C 3.994375 2.870299 4.883911 1.411005 2.498031 14 C 2.848827 3.047281 5.856562 2.445543 3.829295 15 C 3.775659 3.928863 5.569700 2.930006 5.038044 16 C 1.741389 4.206908 7.162776 2.967602 4.322458 17 C 1.712379 6.246743 9.533436 5.012665 5.977994 18 C 2.547650 6.305020 8.819448 4.128760 5.528712 19 C 8.185550 11.552158 12.393989 8.052003 9.579348 20 C 3.980294 7.595545 9.551866 4.817765 6.336219 21 C 4.689814 8.702251 10.932722 6.171300 7.399686 22 C 6.064796 9.930252 11.751242 7.057775 8.351576 23 C 6.766874 10.196039 11.340918 6.843109 8.390398 24 C 6.302694 9.275250 10.017132 5.653058 7.471223 25 C 4.990566 7.949742 9.053349 4.507425 6.394882 26 C 5.210818 2.373983 3.628623 2.355552 2.865594 27 C 6.388133 3.625273 2.350867 2.645652 3.606609 28 C 7.548187 4.079010 1.348397 4.031041 4.542609 29 C 7.777052 3.621777 2.354813 4.945284 4.893895 30 C 6.847735 2.349680 3.612067 4.795329 4.368666 31 C 5.528625 1.360418 4.067572 3.681882 3.357722 32 H 8.299838 6.218984 5.885736 4.883029 3.124582 33 H 6.190898 2.713876 5.778867 4.675701 2.132063 34 H 4.151860 4.773690 5.735710 0.974841 3.460499 35 H 2.832109 2.324831 6.167248 3.360155 4.011652 36 H 2.443379 7.133626 10.609674 6.072972 6.874571 37 H 4.405001 8.722267 11.462214 6.691303 7.654955 38 H 6.757144 10.799799 12.811452 8.093003 9.229285 39 H 7.132425 9.712859 9.858827 5.817248 7.779033 40 H 4.941959 7.319566 8.020721 3.611023 5.820611 41 H 6.549866 4.514658 2.589428 2.251454 3.861824 42 H 8.808638 4.509769 2.598268 5.989062 5.851184 43 H 7.277962 2.562202 4.511718 5.763961 5.038817 44 H 3.690816 2.364879 6.390928 3.361038 2.053409 45 H 3.600858 3.929187 6.694339 2.589177 2.069740 46 H 4.267194 4.763234 5.497543 2.596121 5.234474 47 H 3.573623 4.510083 6.524463 3.926987 5.943154 48 H 4.665788 3.640168 4.807625 3.299215 5.179649 6 7 8 9 10 6 N 0.000000 7 N 2.276736 0.000000 8 N 4.919705 6.759604 0.000000 9 N 10.009889 12.253641 7.631051 0.000000 10 C 1.326965 1.359328 6.222955 11.112808 0.000000 11 C 2.214276 1.322860 5.824482 11.913867 2.083487 12 C 2.453791 3.597929 3.350607 10.040920 3.476686 13 C 3.194980 4.397958 2.990957 10.049491 4.202122 14 C 4.647419 5.805144 2.472738 10.046987 5.703149 15 C 5.692024 6.853285 3.136953 10.317655 6.700157 16 C 4.996960 6.486079 1.307450 8.893364 6.210810 17 C 6.507872 8.151602 2.310840 7.763493 7.771502 18 C 5.816722 7.703419 1.379004 6.862308 7.132090 19 C 9.069630 11.315900 6.479891 1.169199 10.222118 20 C 6.335849 8.418391 2.457755 5.398940 7.649905 21 C 7.392471 9.443029 3.740870 4.835551 8.676171 22 C 8.157441 10.295831 4.881583 3.515369 9.404462 23 C 8.005653 10.237806 5.088624 2.592755 9.221006 24 C 7.041105 9.302358 4.238058 3.513479 8.262134 25 C 6.145830 8.354709 2.854374 4.835415 7.429839 26 C 3.599639 4.101099 4.444873 11.403277 4.199396 27 C 3.907254 4.385794 5.215356 11.617881 4.315492 28 C 4.859767 4.763409 6.563434 12.945974 4.939617 29 C 5.483590 4.902099 7.230812 14.012132 5.430643 30 C 5.262783 4.634716 6.701434 13.843754 5.329154 31 C 4.376804 4.223204 5.371812 12.603365 4.736017 32 H 2.101069 2.149138 6.957197 11.175313 1.081628 33 H 3.240082 2.155185 6.143861 12.640714 3.146156 34 H 3.497585 5.414411 1.991693 8.219719 4.738293 35 H 5.065406 5.849924 3.325904 10.952402 5.991666 36 H 7.396494 9.012582 3.354724 7.722002 8.642352 37 H 7.800862 9.718040 4.091301 5.639238 9.068030 38 H 9.051251 11.148090 5.844495 3.497574 10.274047 39 H 7.202653 9.476574 4.873203 3.494768 8.355793 40 H 5.550667 7.742686 2.493835 5.649260 6.820190 41 H 3.832130 4.749373 4.971926 10.838548 4.362257 42 H 6.389402 5.572084 8.304492 15.024275 6.183448 43 H 6.040697 5.136171 7.456975 14.738735 6.017636 44 H 3.301540 3.909734 3.833571 10.767093 4.118088 45 H 2.653443 4.233712 2.763981 9.069536 3.854728 46 H 5.636587 7.051367 2.941585 9.574821 6.696733 47 H 6.661869 7.816334 3.439406 10.490997 7.702612 48 H 5.874156 6.738025 4.146113 11.274616 6.718174 11 12 13 14 15 11 C 0.000000 12 C 2.509033 0.000000 13 C 3.425289 1.551086 0.000000 14 C 4.688398 2.532249 1.563224 0.000000 15 C 5.843136 3.900574 2.552023 1.527911 0.000000 16 C 5.384486 2.911337 2.515259 1.500373 2.482969 17 C 7.089714 4.665863 4.788448 3.907954 4.699691 18 C 6.771900 4.317380 4.270324 3.663669 4.335268 19 C 10.905694 8.954116 8.958783 8.910236 9.213550 20 C 7.648260 5.319635 5.295764 4.922809 5.446299 21 C 8.682747 6.416224 6.572282 6.147519 6.728501 22 C 9.657934 7.498908 7.640592 7.343267 7.837965 23 C 9.726279 7.663054 7.660925 7.538639 7.893179 24 C 8.817697 6.774650 6.601447 6.583014 6.837477 25 C 7.742245 5.556690 5.335059 5.219728 5.536257 26 C 3.248440 2.526758 1.519566 2.528376 3.005504 27 C 3.916869 3.613908 2.533380 3.600565 3.635052 28 C 4.477034 4.750056 3.805593 4.749777 4.646651 29 C 4.513518 5.097470 4.348831 5.116971 5.126185 30 C 3.933388 4.390169 3.843790 4.428673 4.701795 31 C 3.253587 3.097274 2.554895 3.137050 3.680876 32 H 3.127672 4.467341 5.097133 6.624197 7.535227 33 H 1.081755 2.822360 3.689140 4.697789 5.867986 34 H 4.705430 2.647416 1.926613 2.486297 3.034521 35 H 4.621267 2.747690 2.161403 1.094862 2.152022 36 H 7.953971 5.603251 5.839303 4.944084 5.711392 37 H 8.873275 6.603449 6.882121 6.322852 7.005792 38 H 10.509567 8.385586 8.616331 8.279164 8.812304 39 H 9.108501 7.211702 6.928548 7.054400 7.183303 40 H 7.154387 5.020166 4.583203 4.585105 4.777168 41 H 4.418802 3.867627 2.732296 3.836907 3.752995 42 H 5.331261 6.145442 5.432250 6.167163 6.092354 43 H 4.416356 5.058372 4.691443 5.112512 5.439268 44 H 2.639780 1.092047 2.192963 2.675948 4.139131 45 H 3.292784 1.092622 2.168075 2.848040 4.226155 46 H 6.174211 4.197126 2.783955 2.165747 1.092714 47 H 6.737954 4.696696 3.507175 2.169737 1.092301 48 H 5.778800 4.235066 2.808417 2.169317 1.092880 16 17 18 19 20 16 C 0.000000 17 C 2.429148 0.000000 18 C 2.227121 1.375551 0.000000 19 C 7.733935 6.607551 5.693119 0.000000 20 C 3.590442 2.533084 1.463429 4.229743 0.000000 21 C 4.724023 3.011658 2.499318 3.714325 1.404302 22 C 5.978242 4.393093 3.769528 2.450818 2.426041 23 C 6.326581 5.208800 4.269564 1.423559 2.806185 24 C 5.536590 4.952734 3.760734 2.450503 2.426300 25 C 4.152702 3.776496 2.484542 3.715269 1.403475 26 C 3.850988 6.210965 5.754978 10.339204 6.780343 27 C 4.867172 7.227765 6.576111 10.617653 7.417828 28 C 6.118590 8.513938 7.926529 11.964297 8.798366 29 C 6.564905 8.953072 8.557890 12.990748 9.577098 30 C 5.855088 8.160966 7.950894 12.773000 9.099755 31 C 4.512627 6.796736 6.592742 11.513489 7.761943 32 H 7.084219 8.568120 7.828862 10.364743 8.187210 33 H 5.486166 7.205076 7.074168 11.595290 8.098547 34 H 2.480441 4.236587 3.233370 7.155503 3.846535 35 H 2.116822 4.252260 4.330046 9.801519 5.698145 36 H 3.487729 1.080454 2.219637 6.605685 2.940041 37 H 4.835856 2.706505 2.727172 4.579859 2.163836 38 H 6.868417 5.050107 4.643803 2.673608 3.409446 39 H 6.176785 5.897041 4.630878 2.673632 3.409621 40 H 3.769239 4.056287 2.686315 4.589999 2.152197 41 H 4.895798 7.151993 6.319811 9.882037 6.978445 42 H 7.628731 10.019203 9.635317 14.017407 10.650241 43 H 6.498427 8.707622 8.642063 13.650026 9.862858 44 H 3.076382 4.692110 4.662603 9.655802 5.826190 45 H 2.645550 3.943641 3.512438 7.980998 4.400803 46 H 2.765899 4.822960 4.168893 8.508438 5.040793 47 H 2.707724 4.544588 4.398035 9.379300 5.554534 48 H 3.436429 5.730499 5.390588 10.187605 6.493188 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413186 1.404502 0.000000 24 C 2.788643 2.427458 1.403182 0.000000 25 C 2.414467 2.788808 2.413348 1.384905 0.000000 26 C 8.078597 9.127508 9.077227 7.947049 6.723209 27 C 8.775573 9.696572 9.450500 8.206804 7.104103 28 C 10.156695 11.081904 10.817607 9.555625 8.474246 29 C 10.895522 11.918790 11.782675 10.578760 9.418467 30 C 10.350693 11.469362 11.493946 10.386239 9.141741 31 C 8.990246 10.128864 10.209101 9.150574 7.876997 32 H 9.181664 9.780474 9.478337 8.516562 7.829673 33 H 9.109164 10.179045 10.357679 9.485009 8.330196 34 H 5.206811 6.092742 5.911975 4.757520 3.562791 35 H 6.814683 8.082575 8.406416 7.535746 6.158488 36 H 2.900817 4.230091 5.278825 5.305920 4.313800 37 H 1.085442 2.131142 3.391104 3.873994 3.403709 38 H 2.146206 1.084753 2.159319 3.409805 3.873546 39 H 3.873433 3.410054 2.158154 1.084802 2.147499 40 H 3.396741 3.873373 3.396887 2.142161 1.084590 41 H 8.356230 9.163993 8.785093 7.486621 6.483522 42 H 11.974283 12.988793 12.827011 11.604044 10.463759 43 H 11.063766 12.233562 12.343255 11.284775 10.009504 44 H 6.818998 7.998791 8.323876 7.536814 6.272872 45 H 5.425772 6.482870 6.692067 5.894142 4.710098 46 H 6.384382 7.364143 7.251200 6.104159 4.885201 47 H 6.729914 7.877858 8.046567 7.098172 5.801414 48 H 7.794575 8.889285 8.890765 7.779453 6.506483 26 27 28 29 30 26 C 0.000000 27 C 1.395874 0.000000 28 C 2.408270 1.386637 0.000000 29 C 2.829414 2.432372 1.386320 0.000000 30 C 2.446395 2.789079 2.381752 1.391066 0.000000 31 C 1.394933 2.378925 2.719211 2.394269 1.385025 32 H 5.075657 4.968440 5.502668 6.097240 6.175968 33 H 3.360148 4.225714 4.636908 4.362776 3.513607 34 H 3.189974 3.604008 4.989903 5.874731 5.632037 35 H 2.727547 3.989677 4.939647 5.004456 4.068274 36 H 7.254835 8.298144 9.577459 9.980359 9.138669 37 H 8.392409 9.226450 10.590287 11.214404 10.547227 38 H 10.117490 10.732332 12.118761 12.924464 12.427813 39 H 8.162625 8.239591 9.540066 10.657775 10.605720 40 H 5.878385 6.141399 7.494379 8.492988 8.311009 41 H 2.149568 1.082353 2.147221 3.406295 3.871291 42 H 3.912884 3.408320 2.149165 1.083670 2.164044 43 H 3.413048 3.872504 3.379625 2.164251 1.084000 44 H 2.899593 4.183335 5.159739 5.227207 4.264749 45 H 3.452796 4.427324 5.662605 6.127473 5.464625 46 H 3.360252 3.667571 4.774571 5.515639 5.318602 47 H 4.004244 4.685660 5.609365 5.969166 5.453491 48 H 2.663087 3.121483 3.885803 4.262732 3.936812 31 32 33 34 35 31 C 0.000000 32 H 5.687652 0.000000 33 H 2.919245 4.162541 0.000000 34 H 4.429876 5.380809 5.247256 0.000000 35 H 2.810174 6.992019 4.379976 3.497471 0.000000 36 H 7.777765 9.423294 8.036950 5.276925 5.192329 37 H 9.168407 9.648185 9.194615 5.756991 6.838776 38 H 11.072789 10.638988 11.006663 7.129881 8.957739 39 H 9.442969 8.499161 9.848120 5.014866 8.067981 40 H 7.102066 7.225107 7.763646 2.717660 5.604582 41 H 3.368575 4.861678 4.923410 3.167309 4.474046 42 H 3.388214 6.760950 5.131868 6.928502 6.009028 43 H 2.136651 6.885617 3.765505 6.553303 4.552382 44 H 2.982205 5.170263 2.530196 3.554469 2.447430 45 H 4.150020 4.730373 3.713176 2.416739 3.242831 46 H 4.330931 7.420316 6.376985 2.593250 3.062160 47 H 4.478351 8.562768 6.668681 3.865583 2.512413 48 H 3.155779 7.548989 5.727820 3.683764 2.477019 36 37 38 39 40 36 H 0.000000 37 H 2.233949 0.000000 38 H 4.675986 2.455144 0.000000 39 H 6.328814 4.958765 4.305279 0.000000 40 H 4.799172 4.300919 4.958119 2.472191 0.000000 41 H 8.227923 8.918069 10.222566 7.414693 5.470175 42 H 11.041929 12.296540 13.999176 11.644481 9.519990 43 H 9.631461 11.175510 13.158872 11.558421 9.224918 44 H 5.547106 6.839261 8.820146 8.067886 5.826018 45 H 4.835880 5.623932 7.345912 6.408162 4.319739 46 H 5.848473 6.818727 8.383316 6.337649 4.026316 47 H 5.454829 6.907324 8.796050 7.525642 5.170688 48 H 6.739635 8.078006 9.876251 8.044496 5.675186 41 42 43 44 45 41 H 0.000000 42 H 4.290805 0.000000 43 H 4.954809 2.522415 0.000000 44 H 4.643419 6.236748 4.724556 0.000000 45 H 4.467615 7.185019 6.138390 1.770651 0.000000 46 H 3.465061 6.475533 6.172012 4.675973 4.370322 47 H 4.826044 6.884292 6.062555 4.778892 4.923191 48 H 3.434631 5.162309 4.672882 4.421261 4.788149 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772271 1.770224 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2427790 0.0692769 0.0645413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9833543842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.006517 -0.004318 0.012484 Rot= 1.000000 0.000390 -0.000263 -0.000156 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3471 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2184 1147. Error on total polarization charges = 0.01026 SCF Done: E(RM06L) = -1795.28993678 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000158029 0.000002310 0.000164989 2 9 -0.000193137 -0.000223327 0.000122387 3 9 0.000028543 -0.000011333 0.000003684 4 8 -0.000381277 -0.000258553 -0.000022664 5 7 -0.000270826 0.000318726 -0.000928555 6 7 0.000208219 -0.000315445 0.000203911 7 7 0.000395728 0.000352850 -0.000071026 8 7 0.000184343 -0.000032205 0.000022765 9 7 0.000173921 -0.000124816 0.000292696 10 6 -0.000037500 -0.000062728 0.000248625 11 6 -0.000321190 -0.000156215 -0.000081944 12 6 -0.000012289 0.000163290 0.000462848 13 6 -0.000149357 -0.000400123 -0.000030982 14 6 -0.000445905 -0.000060709 0.000052960 15 6 0.000034698 -0.000009895 0.000019002 16 6 0.000256697 -0.000060154 -0.000100890 17 6 0.000008589 -0.000050991 0.000010613 18 6 -0.000253979 0.000295543 -0.000137283 19 6 -0.000104319 0.000074606 -0.000386262 20 6 -0.000057839 -0.000032003 0.000074183 21 6 -0.000086126 0.000036048 0.000145780 22 6 -0.000136999 0.000017510 0.000157404 23 6 -0.000099453 0.000093007 0.000033045 24 6 0.000091048 -0.000001534 -0.000142834 25 6 0.000267067 -0.000155414 -0.000102851 26 6 0.000899152 0.000325056 0.000294811 27 6 -0.000205731 0.000093258 -0.000125241 28 6 0.000158371 -0.000218494 -0.000088824 29 6 -0.000331397 0.000069824 0.000164510 30 6 0.000045089 0.000067182 -0.000205389 31 6 0.000053461 0.000377078 0.000192330 32 1 -0.000074232 -0.000034084 0.000052512 33 1 0.000085941 0.000283657 -0.000023003 34 1 0.000037806 0.000080849 -0.000327628 35 1 0.000068903 -0.000290739 0.000077310 36 1 0.000010822 -0.000016854 0.000026745 37 1 0.000053619 0.000008916 -0.000010916 38 1 -0.000037319 0.000036153 -0.000061307 39 1 0.000011709 0.000016819 -0.000041192 40 1 0.000006713 0.000021420 0.000043038 41 1 0.000053229 -0.000082410 0.000048704 42 1 0.000041551 -0.000008119 -0.000021769 43 1 0.000018918 -0.000024250 0.000027750 44 1 -0.000028734 -0.000284235 -0.000066400 45 1 0.000137264 0.000133235 0.000074744 46 1 0.000000235 0.000069419 0.000016371 47 1 0.000066197 0.000029847 0.000030931 48 1 -0.000012194 -0.000051973 -0.000087691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928555 RMS 0.000196198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213361 RMS 0.000190304 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 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 199 200 DE= -8.35D-04 DEPred=-8.62D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4090D-02 8.1232D-01 Trust test= 9.68D-01 RLast= 2.71D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00204 0.00330 0.00381 0.00453 Eigenvalues --- 0.00697 0.01057 0.01234 0.01394 0.01455 Eigenvalues --- 0.01575 0.01790 0.01841 0.01983 0.02035 Eigenvalues --- 0.02048 0.02118 0.02121 0.02131 0.02146 Eigenvalues --- 0.02153 0.02174 0.02192 0.02207 0.02215 Eigenvalues --- 0.02229 0.02233 0.02242 0.02254 0.02257 Eigenvalues --- 0.02270 0.02386 0.02419 0.02554 0.02669 Eigenvalues --- 0.03176 0.04099 0.04378 0.04510 0.04881 Eigenvalues --- 0.05274 0.05544 0.05615 0.05769 0.05794 Eigenvalues --- 0.06738 0.06922 0.08853 0.09599 0.12230 Eigenvalues --- 0.13741 0.15040 0.15434 0.15486 0.15939 Eigenvalues --- 0.15979 0.15993 0.15999 0.16001 0.16002 Eigenvalues --- 0.16006 0.16008 0.16040 0.16138 0.16205 Eigenvalues --- 0.18184 0.18967 0.19869 0.20603 0.20828 Eigenvalues --- 0.21874 0.22340 0.22775 0.22834 0.23605 Eigenvalues --- 0.23668 0.23701 0.24412 0.24572 0.24859 Eigenvalues --- 0.24934 0.25060 0.25265 0.25475 0.25942 Eigenvalues --- 0.27208 0.28137 0.29478 0.29621 0.30196 Eigenvalues --- 0.30623 0.32514 0.33098 0.34040 0.34433 Eigenvalues --- 0.34472 0.34515 0.34588 0.34768 0.35189 Eigenvalues --- 0.35401 0.35403 0.35444 0.35484 0.35535 Eigenvalues --- 0.35576 0.35748 0.35939 0.36079 0.36495 Eigenvalues --- 0.37481 0.38464 0.41381 0.41918 0.42220 Eigenvalues --- 0.42665 0.43721 0.43842 0.44619 0.45160 Eigenvalues --- 0.45343 0.46604 0.46814 0.46940 0.47214 Eigenvalues --- 0.47958 0.48152 0.48704 0.49371 0.50091 Eigenvalues --- 0.51495 0.52275 0.53541 0.55735 0.57242 Eigenvalues --- 0.61329 0.63431 1.27841 Eigenvalue 1 is 6.55D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.30969 0.30487 0.28798 0.25494 0.25013 D17 D68 D19 D14 D18 1 -0.23415 0.23324 -0.20659 -0.19968 -0.19817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 RFO step: Lambda=-1.51036699D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.55148 0.25429 0.37929 0.91790 Iteration 1 RMS(Cart)= 0.04396328 RMS(Int)= 0.00059063 Iteration 2 RMS(Cart)= 0.00102641 RMS(Int)= 0.00003558 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29075 0.00024 0.00093 -0.00002 0.00090 3.29165 R2 3.23593 -0.00010 -0.00009 -0.00030 -0.00038 3.23554 R3 2.57082 0.00014 -0.00009 -0.00001 -0.00010 2.57072 R4 2.54810 0.00003 -0.00080 0.00071 -0.00009 2.54802 R5 2.66641 -0.00024 -0.00106 0.00025 -0.00081 2.66561 R6 1.84218 -0.00033 -0.00076 0.00006 -0.00070 1.84148 R7 2.56711 0.00021 0.00033 0.00003 0.00033 2.56744 R8 2.54960 0.00036 0.00014 0.00036 0.00047 2.55007 R9 2.73208 0.00037 0.00047 0.00100 0.00147 2.73355 R10 2.50760 -0.00016 -0.00035 0.00002 -0.00031 2.50729 R11 2.56876 0.00012 0.00007 0.00000 0.00011 2.56887 R12 2.49984 0.00049 0.00058 0.00106 0.00165 2.50149 R13 2.47072 -0.00001 0.00011 -0.00019 -0.00009 2.47063 R14 2.60594 -0.00003 -0.00010 -0.00004 -0.00014 2.60580 R15 2.20947 0.00035 0.00018 0.00009 0.00026 2.20973 R16 2.04398 -0.00008 -0.00015 -0.00021 -0.00036 2.04362 R17 2.04422 0.00003 0.00000 0.00009 0.00009 2.04431 R18 2.93113 0.00023 0.00040 0.00068 0.00108 2.93221 R19 2.06367 -0.00011 -0.00042 0.00009 -0.00033 2.06334 R20 2.06476 0.00004 -0.00016 0.00006 -0.00010 2.06466 R21 2.95407 0.00025 0.00158 0.00019 0.00177 2.95583 R22 2.87156 -0.00023 0.00042 -0.00083 -0.00041 2.87116 R23 2.88733 -0.00001 0.00002 0.00033 0.00036 2.88769 R24 2.83529 -0.00006 -0.00002 -0.00037 -0.00040 2.83490 R25 2.06899 -0.00025 -0.00072 -0.00025 -0.00097 2.06802 R26 2.06493 -0.00004 -0.00014 -0.00013 -0.00027 2.06466 R27 2.06415 -0.00007 -0.00031 0.00012 -0.00019 2.06396 R28 2.06524 0.00007 0.00020 0.00012 0.00032 2.06556 R29 2.59942 -0.00009 -0.00021 -0.00018 -0.00038 2.59903 R30 2.04176 0.00002 0.00004 -0.00000 0.00004 2.04180 R31 2.76548 0.00005 0.00018 0.00000 0.00019 2.76567 R32 2.69014 0.00001 -0.00024 0.00038 0.00014 2.69028 R33 2.65375 0.00007 0.00023 -0.00021 0.00003 2.65377 R34 2.65218 0.00025 0.00066 -0.00021 0.00046 2.65264 R35 2.61438 -0.00009 -0.00025 -0.00002 -0.00026 2.61412 R36 2.05119 -0.00005 -0.00015 0.00005 -0.00010 2.05108 R37 2.65412 0.00017 0.00050 -0.00020 0.00030 2.65442 R38 2.04989 -0.00005 -0.00008 -0.00008 -0.00016 2.04973 R39 2.65163 0.00014 0.00032 -0.00001 0.00031 2.65194 R40 2.61709 -0.00012 -0.00031 -0.00007 -0.00038 2.61672 R41 2.04998 0.00002 0.00011 -0.00006 0.00005 2.05003 R42 2.04958 -0.00004 -0.00007 -0.00004 -0.00011 2.04947 R43 2.63782 -0.00006 0.00004 -0.00034 -0.00030 2.63752 R44 2.63604 0.00004 0.00031 0.00078 0.00108 2.63712 R45 2.62036 0.00001 0.00014 -0.00041 -0.00028 2.62009 R46 2.04535 0.00011 0.00026 0.00032 0.00058 2.04593 R47 2.61976 0.00024 0.00059 0.00010 0.00069 2.62045 R48 2.62873 -0.00007 -0.00043 0.00002 -0.00040 2.62833 R49 2.04784 0.00002 0.00013 -0.00004 0.00009 2.04793 R50 2.61732 0.00006 0.00023 0.00012 0.00036 2.61768 R51 2.04846 -0.00004 -0.00011 -0.00000 -0.00011 2.04835 A1 1.56008 -0.00002 0.00012 -0.00005 0.00004 1.56012 A2 1.85470 0.00003 0.00079 0.00100 0.00179 1.85650 A3 1.91510 -0.00001 -0.00021 0.00061 0.00051 1.91561 A4 2.13049 -0.00118 -0.00514 -0.00233 -0.00721 2.12328 A5 2.22847 0.00121 0.00717 0.00282 0.01020 2.23868 A6 1.77520 0.00008 0.00061 -0.00100 -0.00045 1.77475 A7 1.77894 -0.00000 0.00050 -0.00105 -0.00054 1.77840 A8 1.95422 -0.00016 -0.00049 -0.00009 -0.00061 1.95361 A9 2.02257 0.00012 -0.00052 0.00151 0.00100 2.02357 A10 2.11400 -0.00011 0.00005 -0.00101 -0.00096 2.11303 A11 2.14657 -0.00001 0.00047 -0.00051 -0.00004 2.14653 A12 1.93285 -0.00019 -0.00037 -0.00005 -0.00048 1.93238 A13 2.13268 0.00037 0.00153 0.00185 0.00342 2.13610 A14 2.21756 -0.00018 -0.00119 -0.00179 -0.00295 2.21461 A15 1.97020 0.00003 -0.00247 0.00351 0.00104 1.97124 A16 1.87098 0.00030 0.00514 0.00079 0.00591 1.87689 A17 1.89279 -0.00028 -0.00484 -0.00345 -0.00830 1.88449 A18 1.93624 -0.00028 -0.00137 -0.00096 -0.00234 1.93390 A19 1.90158 0.00020 0.00292 -0.00047 0.00248 1.90406 A20 1.88997 0.00002 0.00063 0.00044 0.00105 1.89103 A21 1.91384 0.00044 0.00085 0.00056 0.00142 1.91526 A22 1.92887 -0.00050 -0.00131 -0.00075 -0.00206 1.92681 A23 1.86625 0.00001 -0.00025 -0.00210 -0.00234 1.86390 A24 1.89891 0.00012 0.00299 0.00110 0.00408 1.90299 A25 1.93283 -0.00067 -0.00451 0.00058 -0.00393 1.92889 A26 1.92324 0.00059 0.00210 0.00057 0.00267 1.92590 A27 1.94242 -0.00009 -0.00198 0.00005 -0.00194 1.94048 A28 1.92608 -0.00038 -0.00166 0.00150 -0.00017 1.92591 A29 1.87621 0.00030 0.00256 0.00054 0.00310 1.87931 A30 1.92251 0.00033 0.00166 -0.00153 0.00015 1.92266 A31 1.90516 -0.00008 -0.00018 -0.00028 -0.00046 1.90470 A32 1.89003 -0.00008 -0.00034 -0.00024 -0.00058 1.88945 A33 1.92620 -0.00010 -0.00047 -0.00047 -0.00094 1.92526 A34 1.93217 -0.00003 -0.00018 -0.00006 -0.00024 1.93192 A35 1.93098 0.00014 0.00055 0.00101 0.00156 1.93254 A36 1.89332 0.00004 0.00018 -0.00011 0.00007 1.89339 A37 1.89133 -0.00001 -0.00012 -0.00012 -0.00025 1.89109 A38 1.88866 -0.00003 0.00005 -0.00027 -0.00022 1.88844 A39 1.98758 0.00002 -0.00011 0.00005 -0.00001 1.98757 A40 2.14362 -0.00008 -0.00020 -0.00064 -0.00075 2.14288 A41 2.15196 0.00006 0.00010 0.00058 0.00077 2.15273 A42 1.93229 -0.00005 -0.00044 0.00006 -0.00037 1.93192 A43 2.10075 0.00005 0.00051 0.00014 0.00065 2.10140 A44 2.25002 -0.00000 -0.00011 -0.00018 -0.00029 2.24974 A45 1.99057 0.00021 0.00091 0.00003 0.00094 1.99152 A46 2.08846 -0.00009 -0.00036 0.00021 -0.00014 2.08831 A47 2.20413 -0.00012 -0.00056 -0.00025 -0.00081 2.20332 A48 2.11639 -0.00012 -0.00049 -0.00026 -0.00075 2.11564 A49 2.09656 0.00003 -0.00007 0.00022 0.00014 2.09670 A50 2.07023 0.00010 0.00056 0.00005 0.00061 2.07084 A51 2.11136 -0.00004 -0.00022 -0.00001 -0.00022 2.11114 A52 2.09729 0.00002 -0.00001 0.00004 0.00003 2.09733 A53 2.07448 0.00002 0.00022 -0.00004 0.00019 2.07467 A54 2.09254 -0.00006 -0.00043 0.00009 -0.00034 2.09220 A55 2.10010 -0.00003 -0.00011 0.00002 -0.00009 2.10000 A56 2.09054 0.00009 0.00054 -0.00010 0.00043 2.09097 A57 2.09670 -0.00002 -0.00042 0.00003 -0.00039 2.09631 A58 2.09787 -0.00011 -0.00033 0.00016 -0.00017 2.09770 A59 2.08861 0.00013 0.00075 -0.00019 0.00056 2.08917 A60 2.09264 -0.00008 -0.00039 0.00016 -0.00023 2.09241 A61 2.09051 0.00008 0.00035 -0.00006 0.00030 2.09081 A62 2.10003 0.00000 0.00003 -0.00010 -0.00007 2.09997 A63 2.11098 -0.00004 -0.00028 -0.00010 -0.00038 2.11060 A64 2.08067 0.00002 -0.00005 0.00009 0.00004 2.08071 A65 2.09152 0.00002 0.00034 0.00001 0.00034 2.09186 A66 2.10514 0.00054 0.00082 -0.00043 0.00043 2.10557 A67 2.13656 -0.00069 -0.00103 0.00007 -0.00092 2.13564 A68 2.04117 0.00015 0.00012 0.00056 0.00069 2.04187 A69 2.09230 -0.00006 0.00031 -0.00037 -0.00007 2.09223 A70 2.09052 0.00001 -0.00059 -0.00021 -0.00079 2.08973 A71 2.10036 0.00005 0.00028 0.00058 0.00086 2.10122 A72 2.06861 0.00002 0.00049 -0.00013 0.00036 2.06897 A73 2.07467 0.00007 0.00031 -0.00011 0.00020 2.07487 A74 2.13990 -0.00010 -0.00080 0.00025 -0.00056 2.13934 A75 2.06098 0.00013 0.00073 0.00019 0.00093 2.06191 A76 2.10224 -0.00011 -0.00092 -0.00011 -0.00103 2.10121 A77 2.11995 -0.00002 0.00019 -0.00008 0.00011 2.12006 A78 2.08022 -0.00009 -0.00018 -0.00014 -0.00032 2.07990 A79 2.11984 0.00006 0.00026 0.00008 0.00034 2.12017 A80 2.08311 0.00003 -0.00008 0.00007 -0.00001 2.08310 A81 2.07670 -0.00017 0.00027 0.00026 0.00054 2.07723 A82 2.05433 0.00022 -0.00003 0.00038 0.00036 2.05469 A83 2.15177 -0.00004 -0.00018 -0.00047 -0.00066 2.15110 A84 3.14397 -0.00022 -0.00076 -0.00405 -0.00481 3.13917 A85 3.14233 -0.00005 -0.00271 0.00390 0.00119 3.14352 D1 -0.00022 0.00001 0.00053 -0.00089 -0.00036 -0.00058 D2 3.13419 0.00014 0.00703 -0.00394 0.00307 3.13726 D3 0.00434 0.00003 -0.00028 0.00109 0.00081 0.00514 D4 -3.12219 -0.00002 0.00141 -0.00015 0.00125 -3.12094 D5 1.24844 0.00027 -0.00204 0.00358 0.00154 1.24998 D6 -0.84483 0.00016 -0.00546 0.00234 -0.00312 -0.84795 D7 -2.93824 -0.00028 -0.00712 0.00335 -0.00376 -2.94201 D8 0.01227 0.00006 -0.00125 -0.00199 -0.00327 0.00900 D9 3.01948 0.00037 0.01957 0.00639 0.02625 3.04573 D10 -0.01479 -0.00006 0.00170 0.00163 0.00333 -0.01146 D11 3.14023 0.00009 0.00312 0.00065 0.00372 -3.13924 D12 -3.01243 -0.00015 -0.02025 -0.00683 -0.02690 -3.03932 D13 0.14259 -0.00000 -0.01883 -0.00781 -0.02651 0.11607 D14 -1.31476 -0.00021 -0.03975 0.00642 -0.03331 -1.34807 D15 2.83110 -0.00009 -0.04001 0.00485 -0.03517 2.79592 D16 0.79406 -0.00013 -0.04091 0.00570 -0.03524 0.75882 D17 1.66680 0.00001 -0.01521 0.01611 0.00093 1.66772 D18 -0.47053 0.00013 -0.01548 0.01454 -0.00094 -0.47146 D19 -2.50757 0.00008 -0.01637 0.01539 -0.00100 -2.50857 D20 -0.00639 -0.00004 0.00046 0.00182 0.00233 -0.00407 D21 3.12505 -0.00005 0.00144 0.00104 0.00248 3.12753 D22 -0.00199 0.00000 0.00050 -0.00090 -0.00044 -0.00243 D23 -3.13323 0.00002 -0.00049 -0.00010 -0.00059 -3.13382 D24 0.00993 0.00004 -0.00129 -0.00048 -0.00174 0.00819 D25 3.13729 -0.00012 -0.00276 0.00060 -0.00209 3.13520 D26 -0.00399 -0.00005 -0.00061 0.00042 -0.00020 -0.00418 D27 -3.13836 -0.00017 -0.00711 0.00349 -0.00364 3.14119 D28 0.00750 0.00007 0.00040 0.00046 0.00085 0.00835 D29 -3.14128 0.00008 0.00055 -0.00100 -0.00045 3.14146 D30 1.24621 -0.00014 -0.03530 -0.00670 -0.04199 1.20422 D31 -2.92551 -0.00041 -0.03451 -0.00660 -0.04110 -2.96661 D32 -0.80922 -0.00002 -0.03283 -0.00481 -0.03762 -0.84684 D33 -2.93662 0.00007 -0.03138 -0.00394 -0.03533 -2.97195 D34 -0.82515 -0.00020 -0.03059 -0.00384 -0.03444 -0.85959 D35 1.29114 0.00019 -0.02891 -0.00205 -0.03096 1.26018 D36 -0.85760 0.00006 -0.02961 -0.00428 -0.03389 -0.89149 D37 1.25387 -0.00022 -0.02881 -0.00418 -0.03300 1.22087 D38 -2.91303 0.00017 -0.02713 -0.00239 -0.02952 -2.94255 D39 -1.00609 0.00017 0.00508 0.00062 0.00572 -1.00037 D40 1.13392 0.00027 0.00472 -0.00025 0.00446 1.13838 D41 -3.09148 0.00014 0.00487 0.00061 0.00548 -3.08600 D42 -3.10831 -0.00013 0.00295 -0.00030 0.00265 -3.10566 D43 -0.96830 -0.00004 0.00258 -0.00117 0.00139 -0.96691 D44 1.08949 -0.00017 0.00273 -0.00032 0.00241 1.09190 D45 1.05273 0.00025 0.00528 -0.00208 0.00321 1.05594 D46 -3.09045 0.00034 0.00491 -0.00295 0.00195 -3.08849 D47 -1.03266 0.00021 0.00506 -0.00210 0.00297 -1.02969 D48 0.02451 -0.00006 -0.00270 0.00737 0.00467 0.02918 D49 -3.08931 -0.00014 -0.00537 -0.00107 -0.00643 -3.09574 D50 2.10881 0.00010 -0.00432 0.00710 0.00277 2.11158 D51 -1.00501 0.00002 -0.00699 -0.00135 -0.00834 -1.01335 D52 -2.07252 0.00020 -0.00216 0.00922 0.00706 -2.06545 D53 1.09685 0.00013 -0.00483 0.00078 -0.00405 1.09281 D54 1.02463 -0.00019 -0.00277 0.00201 -0.00076 1.02386 D55 3.12101 -0.00023 -0.00297 0.00152 -0.00144 3.11956 D56 -1.06851 -0.00020 -0.00267 0.00181 -0.00085 -1.06936 D57 -1.11744 0.00012 -0.00044 0.00113 0.00068 -1.11676 D58 0.97894 0.00008 -0.00064 0.00065 -0.00000 0.97894 D59 3.07261 0.00012 -0.00034 0.00093 0.00059 3.07319 D60 3.09270 0.00007 -0.00094 0.00252 0.00159 3.09429 D61 -1.09410 0.00003 -0.00113 0.00203 0.00090 -1.09320 D62 0.99957 0.00006 -0.00083 0.00232 0.00149 1.00106 D63 2.26287 0.00010 -0.00734 0.00793 0.00058 2.26345 D64 -0.88658 0.00024 -0.00025 0.00459 0.00433 -0.88225 D65 -1.86868 -0.00005 -0.00986 0.00797 -0.00188 -1.87056 D66 1.26506 0.00009 -0.00277 0.00463 0.00186 1.26692 D67 0.21360 0.00000 -0.00930 0.00658 -0.00271 0.21089 D68 -2.93585 0.00014 -0.00220 0.00324 0.00104 -2.93481 D69 -0.00756 -0.00006 0.00000 -0.00112 -0.00111 -0.00868 D70 -3.14141 -0.00007 -0.00016 0.00045 0.00029 -3.14112 D71 3.11732 -0.00001 -0.00186 0.00027 -0.00160 3.11573 D72 -0.01653 -0.00002 -0.00202 0.00183 -0.00019 -0.01672 D73 3.01512 -0.00004 -0.00341 -0.00178 -0.00519 3.00992 D74 -0.12745 -0.00000 -0.00265 -0.00228 -0.00493 -0.13238 D75 -0.13462 -0.00002 -0.00324 -0.00343 -0.00666 -0.14128 D76 3.00600 0.00001 -0.00248 -0.00393 -0.00640 2.99961 D77 3.13767 0.00002 0.00005 -0.00113 -0.00108 3.13660 D78 -0.01425 0.00001 -0.00026 -0.00130 -0.00156 -0.01581 D79 -0.00296 -0.00001 -0.00070 -0.00063 -0.00134 -0.00430 D80 3.12830 -0.00002 -0.00102 -0.00080 -0.00182 3.12648 D81 -3.13866 -0.00003 -0.00049 0.00100 0.00052 -3.13814 D82 -0.00389 -0.00001 0.00013 0.00112 0.00126 -0.00263 D83 0.00198 0.00000 0.00026 0.00051 0.00077 0.00276 D84 3.13676 0.00003 0.00088 0.00063 0.00151 3.13827 D85 0.00207 0.00001 0.00052 0.00021 0.00074 0.00281 D86 3.13901 0.00000 0.00028 0.00016 0.00044 3.13945 D87 -3.12933 0.00002 0.00084 0.00038 0.00122 -3.12811 D88 0.00761 0.00001 0.00059 0.00032 0.00092 0.00853 D89 3.13977 -0.00000 0.00025 0.00030 0.00055 3.14032 D90 -0.00016 -0.00000 0.00009 0.00034 0.00043 0.00027 D91 0.00280 0.00001 0.00050 0.00036 0.00085 0.00366 D92 -3.13712 0.00001 0.00033 0.00040 0.00073 -3.13639 D93 -3.14073 -0.00001 -0.00068 -0.00042 -0.00111 3.14135 D94 0.00299 -0.00001 -0.00073 -0.00017 -0.00090 0.00208 D95 -0.00080 -0.00001 -0.00052 -0.00046 -0.00098 -0.00179 D96 -3.14027 -0.00001 -0.00057 -0.00021 -0.00078 -3.14105 D97 -0.00013 0.00001 0.00034 0.00003 0.00037 0.00024 D98 -3.13486 -0.00002 -0.00028 -0.00009 -0.00037 -3.13523 D99 3.13933 0.00001 0.00039 -0.00022 0.00017 3.13950 D100 0.00460 -0.00001 -0.00023 -0.00035 -0.00057 0.00402 D101 -3.12200 -0.00008 -0.00122 -0.00494 -0.00612 -3.12812 D102 0.01679 -0.00003 -0.00074 -0.00534 -0.00605 0.01075 D103 -0.00671 -0.00002 0.00133 0.00305 0.00438 -0.00233 D104 3.13208 0.00002 0.00181 0.00265 0.00446 3.13654 D105 0.01157 -0.00009 -0.00394 -0.00125 -0.00516 0.00641 D106 3.12213 0.00008 0.00057 0.00555 0.00616 3.12829 D107 -3.10321 -0.00017 -0.00648 -0.00939 -0.01588 -3.11909 D108 0.00735 0.00000 -0.00197 -0.00259 -0.00456 0.00279 D109 -3.14132 0.00001 -0.00015 -0.00089 -0.00104 3.14082 D110 0.00090 0.00003 0.00018 -0.00156 -0.00136 -0.00046 D111 0.00309 -0.00003 -0.00063 -0.00049 -0.00111 0.00198 D112 -3.13787 -0.00002 -0.00030 -0.00116 -0.00143 -3.13931 D113 -3.13628 -0.00000 -0.00084 -0.00127 -0.00211 -3.13839 D114 0.00054 0.00001 -0.00007 0.00003 -0.00004 0.00051 D115 0.00468 -0.00001 -0.00118 -0.00061 -0.00179 0.00289 D116 3.14150 -0.00000 -0.00041 0.00070 0.00029 -3.14140 D117 -0.00414 -0.00000 0.00059 0.00113 0.00171 -0.00242 D118 3.13065 0.00005 0.00216 0.00280 0.00496 3.13561 D119 -3.14091 -0.00001 -0.00018 -0.00019 -0.00038 -3.14129 D120 -0.00612 0.00004 0.00138 0.00148 0.00287 -0.00325 D121 3.10902 0.00017 0.00547 0.00722 0.01270 3.12172 D122 -0.00192 0.00001 0.00101 0.00050 0.00151 -0.00040 D123 -0.02592 0.00012 0.00394 0.00558 0.00952 -0.01640 D124 -3.13685 -0.00004 -0.00053 -0.00114 -0.00167 -3.13852 Item Value Threshold Converged? Maximum Force 0.001213 0.000002 NO RMS Force 0.000190 0.000001 NO Maximum Displacement 0.357976 0.000006 NO RMS Displacement 0.044057 0.000004 NO Predicted change in Energy=-3.880974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.881598 8.140055 6.747386 2 9 0 -1.810951 10.935905 2.973190 3 9 0 2.392708 9.312648 -0.053573 4 8 0 1.185479 8.349801 4.482655 5 7 0 1.081278 11.307863 4.958490 6 7 0 2.363638 11.074988 5.342149 7 7 0 2.220496 12.994290 4.124704 8 7 0 -0.462958 7.309469 6.529497 9 7 0 3.545011 3.927004 12.073969 10 6 0 2.994769 12.117188 4.816893 11 6 0 1.021493 12.443805 4.232514 12 6 0 0.027191 10.350253 5.212151 13 6 0 0.051438 9.149575 4.229591 14 6 0 -1.257523 8.313308 4.413651 15 6 0 -1.261696 7.086572 3.502503 16 6 0 -1.411640 7.894153 5.845799 17 6 0 -2.147515 7.406254 8.109078 18 6 0 -0.857006 7.028138 7.820632 19 6 0 2.796244 4.457463 11.349184 20 6 0 0.077311 6.371571 8.735994 21 6 0 -0.229154 6.210484 10.096961 22 6 0 0.655424 5.583817 10.956271 23 6 0 1.881494 5.101795 10.468955 24 6 0 2.200810 5.260033 9.111613 25 6 0 1.306296 5.887455 8.260967 26 6 0 0.169417 9.637336 2.795507 27 6 0 1.243315 9.242813 1.996058 28 6 0 1.343811 9.710248 0.694613 29 6 0 0.409399 10.568776 0.135424 30 6 0 -0.664256 10.972149 0.922207 31 6 0 -0.762057 10.504036 2.222256 32 1 0 4.059789 12.249718 4.949835 33 1 0 0.093879 12.822929 3.824967 34 1 0 1.017119 7.893967 5.327323 35 1 0 -2.102791 8.957262 4.152033 36 1 0 -2.701566 7.282005 9.028323 37 1 0 -1.166377 6.587977 10.493416 38 1 0 0.409004 5.466722 12.006068 39 1 0 3.147074 4.887893 8.733531 40 1 0 1.551032 6.004195 7.210881 41 1 0 1.994775 8.574864 2.397685 42 1 0 0.522747 10.912271 -0.886147 43 1 0 -1.423000 11.646295 0.541728 44 1 0 -0.923653 10.883334 5.149697 45 1 0 0.147130 9.979322 6.232804 46 1 0 -0.397164 6.453277 3.715189 47 1 0 -2.168473 6.496781 3.653520 48 1 0 -1.219553 7.384953 2.451815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817428 0.000000 3 F 8.685984 5.428352 0.000000 4 O 4.659841 4.236155 4.791851 0.000000 5 N 5.379549 3.527712 5.551711 2.997900 0.000000 6 N 6.172603 4.801927 5.676310 3.090862 1.358629 7 N 7.514880 4.670706 5.571547 4.771861 2.199329 8 N 2.566548 5.255039 7.450125 2.826516 4.565072 9 N 9.350058 12.674194 13.319543 9.097064 10.544056 10 C 7.353644 5.281061 5.652376 4.192666 2.082427 11 C 6.330953 3.447085 5.482236 4.104915 1.349437 12 C 3.962698 2.955452 5.865164 2.423964 1.446534 13 C 3.995137 2.870193 4.884018 1.410578 2.500015 14 C 2.848501 3.042898 5.854823 2.444249 3.838515 15 C 3.776662 3.924183 5.563790 2.923202 5.042690 16 C 1.741867 4.202807 7.161549 2.968300 4.319187 17 C 1.712176 6.240918 9.532934 5.014985 5.964383 18 C 2.546996 6.299075 8.819451 4.130451 5.501349 19 C 8.183882 11.547888 12.399941 8.055686 9.524183 20 C 3.979603 7.590031 9.553401 4.819991 6.296385 21 C 4.688109 8.693665 10.933020 6.172382 7.355569 22 C 6.062969 9.922572 11.753255 7.059698 8.301774 23 C 6.765216 10.191049 11.345317 6.846150 8.337917 24 C 6.301981 9.273078 10.023031 5.657280 7.421458 25 C 4.990350 7.947620 9.057804 4.511473 6.351206 26 C 5.212282 2.374807 3.628457 2.352998 2.881085 27 C 6.387965 3.626278 2.350950 2.642722 3.614787 28 C 7.546896 4.080033 1.348352 4.028045 4.560914 29 C 7.774792 3.621831 2.355226 4.942122 4.925407 30 C 6.846172 2.350054 3.612634 4.793227 4.410348 31 C 5.527898 1.360364 4.068334 3.680086 3.395732 32 H 8.264586 6.332363 6.036524 4.867162 3.123891 33 H 6.270830 2.813318 5.713997 4.651131 2.134305 34 H 4.156577 4.774234 5.732272 0.974471 3.434362 35 H 2.830233 2.321610 6.166274 3.360215 4.039059 36 H 2.443632 7.128030 10.609240 6.075558 6.861559 37 H 4.402689 8.710554 11.459926 6.690628 7.613455 38 H 6.754888 10.790415 12.812540 8.094245 9.178194 39 H 7.132056 9.712980 9.867154 5.822595 7.728807 40 H 4.942159 7.320022 8.026616 3.616450 5.781248 41 H 6.548891 4.515448 2.590626 2.247824 3.855059 42 H 8.805996 4.510120 2.597832 5.985775 5.884575 43 H 7.275398 2.562649 4.512196 5.762113 5.088588 44 H 3.729845 2.351009 6.367049 3.363357 2.058284 45 H 3.580627 3.920996 6.708622 2.607015 2.064348 46 H 4.267534 4.758499 5.492081 2.586613 5.224805 47 H 3.575039 4.505163 6.517363 3.920477 5.950659 48 H 4.667387 3.637423 4.800147 3.292328 5.192925 6 7 8 9 10 6 N 0.000000 7 N 2.277363 0.000000 8 N 4.855777 6.730612 0.000000 9 N 9.889728 12.130986 7.631911 0.000000 10 C 1.326801 1.359387 6.164661 10.956598 0.000000 11 C 2.215018 1.323731 5.817313 11.848733 2.083745 12 C 2.449719 3.603340 3.349927 10.035822 3.476321 13 C 3.208001 4.415614 2.990010 10.050601 4.220764 14 C 4.647773 5.838809 2.473020 10.049103 5.719624 15 C 5.695156 6.885776 3.138527 10.322661 6.719539 16 C 4.962268 6.493533 1.307400 8.893636 6.189436 17 C 6.439410 8.135164 2.311315 7.760824 7.711969 18 C 5.735191 7.663280 1.378931 6.861899 7.053867 19 C 8.947807 11.198304 6.479639 1.169339 10.068845 20 C 6.234388 8.349708 2.457676 5.398419 7.542083 21 C 7.279712 9.364223 3.740219 4.833959 8.553476 22 C 8.036749 10.199749 4.881085 3.513402 9.265498 23 C 7.886421 10.131926 5.088184 2.592970 9.077496 24 C 6.931744 9.202629 4.238298 3.515594 8.129918 25 C 6.045492 8.273545 2.854886 4.836755 7.315885 26 C 3.656069 4.152449 4.445395 11.405805 4.268288 27 C 3.975966 4.422622 5.215482 11.624109 4.391665 28 C 4.949964 4.828978 6.563080 12.953028 5.050961 29 C 5.584379 5.007748 7.229679 14.016921 5.567573 30 C 5.358601 4.760970 6.700555 13.846075 5.465177 31 C 4.453054 4.326233 5.370944 12.604144 4.842328 32 H 2.100198 2.149006 6.881616 10.967491 1.081437 33 H 3.241751 2.154462 6.166262 12.613241 3.145974 34 H 3.454306 5.376588 1.994364 8.224613 4.691187 35 H 5.084302 5.915163 3.325147 10.952544 6.034260 36 H 7.323312 8.994575 3.355034 7.716976 8.576910 37 H 7.689592 9.647396 4.089989 5.637030 8.950432 38 H 8.926425 11.048153 5.843704 3.494264 10.129123 39 H 7.098970 9.370886 4.873821 3.498598 8.223500 40 H 5.464927 7.670339 2.494831 5.651575 6.721923 41 H 3.880276 4.750249 4.971272 10.846027 4.404613 42 H 6.496693 5.685576 8.303226 15.029725 6.331459 43 H 6.140771 5.284872 7.455408 14.739782 6.165668 44 H 3.298492 3.923317 3.858575 10.784481 4.121551 45 H 2.628053 4.222910 2.754695 9.071679 3.832014 46 H 5.623987 7.057243 2.942400 9.580814 6.693193 47 H 6.659690 7.855105 3.441001 10.495314 7.720199 48 H 5.899970 6.789488 4.147966 11.280263 6.763738 11 12 13 14 15 11 C 0.000000 12 C 2.516205 0.000000 13 C 3.434089 1.551658 0.000000 14 C 4.720988 2.537171 1.564160 0.000000 15 C 5.869055 3.903298 2.551265 1.528099 0.000000 16 C 5.405753 2.916192 2.515713 1.500164 2.483084 17 C 7.102625 4.667832 4.788004 3.907814 4.701851 18 C 6.762603 4.315370 4.268646 3.663276 4.337444 19 C 10.843357 8.947391 8.957594 8.910790 9.216805 20 C 7.618716 5.315062 5.293925 4.922882 5.449182 21 C 8.649286 6.408180 6.568335 6.146497 6.732054 22 C 9.612615 7.490561 7.637255 7.342709 7.841701 23 C 9.671500 7.656287 7.659197 7.538830 7.896229 24 C 8.763731 6.770580 6.601703 6.584330 6.840124 25 C 7.700343 5.554094 5.335550 5.221089 5.538542 26 C 3.266083 2.523618 1.519350 2.531323 3.009039 27 C 3.911174 3.612290 2.533364 3.600406 3.632331 28 C 4.482517 4.748815 3.805345 4.748644 4.642907 29 C 4.547147 5.095783 4.347927 5.115564 5.124015 30 C 3.995704 4.389587 3.843537 4.428496 4.702400 31 C 3.314347 3.096132 2.554551 3.137991 3.683440 32 H 3.127852 4.465269 5.118254 6.637517 7.554538 33 H 1.081803 2.835993 3.695816 4.744420 5.903165 34 H 4.679707 2.650767 1.927202 2.486894 3.029001 35 H 4.682266 2.757009 2.164186 1.094349 2.151467 36 H 7.969012 5.605661 5.839065 4.944092 5.713677 37 H 8.847395 6.593261 6.876072 6.320492 7.009318 38 H 10.463412 8.375677 8.611902 8.277993 8.816222 39 H 9.048152 7.209103 6.930395 7.056579 7.185757 40 H 7.114750 5.020481 4.585879 4.587426 4.778602 41 H 4.391193 3.865826 2.731800 3.835358 3.747030 42 H 5.366100 6.144158 5.431390 6.165373 6.089372 43 H 4.498163 5.059213 4.691259 5.111553 5.439051 44 H 2.657045 1.091870 2.191647 2.694117 4.152460 45 H 3.292317 1.092569 2.170369 2.838656 4.219873 46 H 6.177915 4.196116 2.781343 2.165128 1.092572 47 H 6.773346 4.701013 3.506733 2.169654 1.092202 48 H 5.812501 4.238730 2.808878 2.170734 1.093047 16 17 18 19 20 16 C 0.000000 17 C 2.429400 0.000000 18 C 2.226559 1.375350 0.000000 19 C 7.733328 6.605634 5.692564 0.000000 20 C 3.590049 2.532478 1.463529 4.229086 0.000000 21 C 4.722859 3.010259 2.498887 3.714051 1.404316 22 C 5.977234 4.391384 3.769051 2.450748 2.425779 23 C 6.325786 5.206963 4.268934 1.423634 2.805453 24 C 5.536598 4.951693 3.760726 2.450589 2.426078 25 C 4.152957 3.776060 2.484940 3.715091 1.403717 26 C 3.852624 6.211275 5.754418 10.339086 6.779608 27 C 4.867051 7.227703 6.575849 10.620364 7.418243 28 C 6.117633 8.513051 7.925746 11.967505 8.798555 29 C 6.563397 8.950895 8.555835 12.992059 9.575835 30 C 5.854435 8.158846 7.948625 12.772550 9.097829 31 C 4.512595 6.794882 6.590348 11.511879 7.759548 32 H 7.050549 8.483548 7.725364 10.162060 8.046598 33 H 5.535629 7.260704 7.102754 11.571415 8.107927 34 H 2.483484 4.241572 3.237065 7.158048 3.849670 35 H 2.115829 4.250391 4.328061 9.800393 5.696607 36 H 3.488136 1.080473 2.219318 6.602299 2.938793 37 H 4.833900 2.705047 2.726395 4.579716 2.163822 38 H 6.867028 5.048179 4.643133 2.673764 3.409129 39 H 6.177254 5.896165 4.631057 2.673947 3.409509 40 H 3.769989 4.056079 2.686802 4.590042 2.152391 41 H 4.894540 7.151519 6.319285 9.885579 6.978920 42 H 7.626925 10.016812 9.633182 14.019153 10.649035 43 H 6.497067 8.704462 8.638875 13.648532 9.860002 44 H 3.107715 4.727141 4.690508 9.672802 5.849740 45 H 2.632008 3.925108 3.498423 7.980355 4.391662 46 H 2.764920 4.824744 4.170920 8.512285 5.043836 47 H 2.707680 4.547480 4.400808 9.382455 5.557946 48 H 3.437341 5.732904 5.392861 10.191172 6.496129 21 22 23 24 25 21 C 0.000000 22 C 1.383330 0.000000 23 C 2.412966 1.404661 0.000000 24 C 2.789084 2.428131 1.403346 0.000000 25 C 2.415125 2.789354 2.413157 1.384706 0.000000 26 C 8.075482 9.124982 9.076571 7.948618 6.724980 27 C 8.774270 9.696355 9.452263 8.210387 7.107143 28 C 10.155132 11.081649 10.819644 9.559537 8.477315 29 C 10.891956 11.916421 11.782903 10.581299 9.420385 30 C 10.345960 11.465519 11.492706 10.387648 9.143008 31 C 8.984963 10.124270 10.206890 9.151032 7.877623 32 H 9.019994 9.596939 9.289697 8.344573 7.682690 33 H 9.119578 10.177209 10.341860 9.464945 8.321590 34 H 5.209296 6.095300 5.914368 4.760208 3.565948 35 H 6.811569 8.079947 8.404918 7.535775 6.158646 36 H 2.898788 4.227317 5.275716 5.303640 4.312373 37 H 1.085387 2.131087 3.390996 3.874372 3.404214 38 H 2.145953 1.084669 2.159657 3.410448 3.874007 39 H 3.873900 3.410749 2.158504 1.084827 2.147302 40 H 3.397216 3.873859 3.396848 2.142142 1.084530 41 H 8.355538 9.164586 8.787516 7.490486 6.486467 42 H 11.970832 12.986643 12.827555 11.606847 10.465774 43 H 11.057839 12.228500 12.340989 11.285356 10.009993 44 H 6.840562 8.018396 8.342035 7.555168 6.293766 45 H 5.410863 6.472246 6.689040 5.897188 4.711739 46 H 6.388599 7.368661 7.254801 6.106937 4.887333 47 H 6.735047 7.882771 8.049744 7.100067 5.802918 48 H 7.797982 8.892997 8.894034 7.782485 6.509121 26 27 28 29 30 26 C 0.000000 27 C 1.395716 0.000000 28 C 2.407960 1.386490 0.000000 29 C 2.828642 2.432191 1.386683 0.000000 30 C 2.446628 2.789729 2.382547 1.390854 0.000000 31 C 1.395503 2.379783 2.720013 2.394028 1.385216 32 H 5.157584 5.069398 5.650872 6.271321 6.338026 33 H 3.348657 4.181309 4.588053 4.335146 3.525077 34 H 3.188734 3.601094 4.986743 5.871946 5.630921 35 H 2.732324 3.990764 4.939617 5.004122 4.069512 36 H 7.255214 8.298169 9.576647 9.978208 9.136570 37 H 8.386939 9.222791 10.586130 11.207937 10.539503 38 H 10.113647 10.731041 12.117359 12.920649 12.422302 39 H 8.166014 8.245191 9.546259 10.662774 10.609486 40 H 5.882525 6.146358 7.499301 8.497107 8.314775 41 H 2.149195 1.082660 2.147860 3.406894 3.872268 42 H 3.912145 3.407846 2.148909 1.083717 2.163956 43 H 3.413389 3.873117 3.380369 2.164213 1.083941 44 H 2.879153 4.163231 5.134714 5.197972 4.236371 45 H 3.454340 4.437802 5.672390 6.131418 5.463194 46 H 3.362299 3.664436 4.771030 5.513855 5.319050 47 H 4.008116 4.682753 5.605144 5.966873 5.454508 48 H 2.668443 3.118506 3.881442 4.260972 3.939040 31 32 33 34 35 31 C 0.000000 32 H 5.808382 0.000000 33 H 2.945942 4.162012 0.000000 34 H 4.429376 5.326623 5.234894 0.000000 35 H 2.813204 7.032365 4.458219 3.499392 0.000000 36 H 7.775971 9.328889 8.098844 5.282095 5.190686 37 H 9.160299 9.492072 9.215807 5.758627 6.833997 38 H 11.066567 10.446421 11.006521 7.132108 8.954264 39 H 9.445585 8.327417 9.817373 5.017513 8.069137 40 H 7.105303 7.100194 7.751313 2.721046 5.606030 41 H 3.369362 4.927708 4.867915 3.162627 4.473703 42 H 3.388148 6.954000 5.101875 6.925444 6.008225 43 H 2.136768 7.060914 3.803295 6.552562 4.552727 44 H 2.956331 5.171232 2.559748 3.568538 2.468898 45 H 4.145653 4.702086 3.726476 2.434232 3.230535 46 H 4.332510 7.415356 6.389494 2.583555 3.061035 47 H 4.481586 8.577177 6.720698 3.860277 2.511334 48 H 3.160804 7.601151 5.760403 3.678361 2.478509 36 37 38 39 40 36 H 0.000000 37 H 2.232706 0.000000 38 H 4.673100 2.455027 0.000000 39 H 6.326553 4.959168 4.305992 0.000000 40 H 4.797967 4.301181 4.958521 2.472235 0.000000 41 H 8.227543 8.915238 10.222340 7.420545 5.474678 42 H 11.039553 12.290122 13.995576 11.649825 9.524098 43 H 9.628295 11.166402 13.151976 11.561454 9.227988 44 H 5.583394 6.860346 8.838863 8.084553 5.846242 45 H 4.817210 5.601726 7.332306 6.416848 4.327726 46 H 5.850338 6.823063 8.388198 6.340016 4.027033 47 H 5.457955 6.913515 8.801674 7.526624 5.170316 48 H 6.742212 8.081172 9.880059 8.047527 5.677265 41 42 43 44 45 41 H 0.000000 42 H 4.291141 0.000000 43 H 4.955749 2.522607 0.000000 44 H 4.628156 6.206796 4.697322 0.000000 45 H 4.482682 7.189641 6.134530 1.771140 0.000000 46 H 3.458080 6.473110 6.171760 4.686193 4.366649 47 H 4.819562 6.880973 6.062712 4.798955 4.913534 48 H 3.427932 5.159416 4.674276 4.427730 4.784814 46 47 48 46 H 0.000000 47 H 1.772916 0.000000 48 H 1.772133 1.770139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407278 0.0696107 0.0646705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1585772735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.004330 -0.000806 -0.000622 Rot= 1.000000 -0.000064 -0.000151 -0.000295 Ang= -0.04 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1280 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3125 1503. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28996333 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000131925 0.000003919 -0.000027045 2 9 0.000350226 0.000216490 0.000056392 3 9 -0.000004843 -0.000008682 -0.000015362 4 8 -0.000043212 -0.000264666 0.000188276 5 7 -0.000498756 -0.000027910 -0.000503566 6 7 0.000040109 0.000237314 -0.000197908 7 7 -0.000239326 -0.000425084 0.000136242 8 7 0.000033466 0.000013319 -0.000001071 9 7 0.000122644 0.000022470 -0.000028582 10 6 0.000273261 0.000126713 0.000112724 11 6 0.000175152 -0.000292615 -0.000136555 12 6 -0.000100787 -0.000240332 0.000249610 13 6 0.000290876 0.000050981 0.000074578 14 6 -0.000065712 0.000159383 -0.000096141 15 6 0.000042501 0.000014032 -0.000005671 16 6 0.000182484 0.000091656 -0.000000105 17 6 -0.000020840 0.000047770 -0.000001236 18 6 0.000070187 -0.000058744 0.000017707 19 6 -0.000228551 -0.000031895 0.000059407 20 6 -0.000032921 0.000027300 -0.000033699 21 6 -0.000020321 0.000011906 0.000004932 22 6 0.000061935 -0.000046410 0.000081539 23 6 0.000109774 0.000027876 -0.000057775 24 6 0.000064184 -0.000055761 0.000040499 25 6 -0.000025831 0.000033540 -0.000014089 26 6 -0.000352609 0.000093633 -0.000121095 27 6 0.000231948 0.000193285 0.000106461 28 6 -0.000074605 0.000088752 -0.000114128 29 6 0.000103874 -0.000067744 -0.000027932 30 6 0.000010081 0.000012177 0.000095269 31 6 -0.000096993 -0.000232564 0.000095651 32 1 0.000072919 0.000051668 0.000017193 33 1 -0.000125156 -0.000023437 0.000086912 34 1 -0.000091040 0.000148676 0.000003760 35 1 -0.000024766 0.000056664 -0.000020891 36 1 0.000011389 0.000005931 -0.000006154 37 1 0.000010951 -0.000003613 -0.000013832 38 1 0.000001980 0.000005829 -0.000001675 39 1 -0.000000867 0.000002787 0.000005464 40 1 -0.000008979 -0.000000816 -0.000000358 41 1 -0.000052065 0.000083589 -0.000104021 42 1 -0.000001490 0.000013283 -0.000010584 43 1 0.000012561 0.000004859 -0.000006840 44 1 0.000066228 -0.000007515 0.000004185 45 1 -0.000105258 -0.000083307 0.000045900 46 1 0.000015467 -0.000032137 -0.000022336 47 1 0.000001228 0.000009632 0.000036695 48 1 -0.000008575 0.000047799 0.000049257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503566 RMS 0.000127047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853623 RMS 0.000141843 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 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 199 200 201 DE= -2.66D-05 DEPred=-3.88D-06 R= 6.84D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4142D-01 4.1242D-01 Trust test= 6.84D+00 RLast= 1.37D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00211 0.00361 0.00381 0.00503 Eigenvalues --- 0.00746 0.00983 0.01229 0.01306 0.01462 Eigenvalues --- 0.01551 0.01788 0.01841 0.02017 0.02036 Eigenvalues --- 0.02048 0.02109 0.02121 0.02132 0.02145 Eigenvalues --- 0.02153 0.02174 0.02185 0.02207 0.02215 Eigenvalues --- 0.02220 0.02230 0.02242 0.02248 0.02259 Eigenvalues --- 0.02277 0.02372 0.02416 0.02563 0.02659 Eigenvalues --- 0.02996 0.04256 0.04391 0.04573 0.04906 Eigenvalues --- 0.05496 0.05539 0.05621 0.05738 0.05859 Eigenvalues --- 0.06744 0.07094 0.08835 0.09594 0.12420 Eigenvalues --- 0.13789 0.15001 0.15414 0.15664 0.15911 Eigenvalues --- 0.15968 0.15993 0.15998 0.16000 0.16002 Eigenvalues --- 0.16007 0.16009 0.16025 0.16139 0.16284 Eigenvalues --- 0.18129 0.19011 0.19889 0.20132 0.20841 Eigenvalues --- 0.21839 0.22276 0.22735 0.22781 0.23629 Eigenvalues --- 0.23692 0.23721 0.24471 0.24560 0.24850 Eigenvalues --- 0.24952 0.25110 0.25268 0.25485 0.25865 Eigenvalues --- 0.27885 0.28311 0.29505 0.29744 0.30215 Eigenvalues --- 0.31357 0.32578 0.33110 0.34043 0.34441 Eigenvalues --- 0.34472 0.34517 0.34583 0.34792 0.35187 Eigenvalues --- 0.35384 0.35399 0.35445 0.35485 0.35537 Eigenvalues --- 0.35556 0.35754 0.35947 0.36132 0.36636 Eigenvalues --- 0.37308 0.38381 0.41393 0.41910 0.42232 Eigenvalues --- 0.42651 0.43601 0.44106 0.44638 0.45137 Eigenvalues --- 0.45317 0.46547 0.46790 0.46894 0.47218 Eigenvalues --- 0.47940 0.48097 0.48720 0.49550 0.50533 Eigenvalues --- 0.51425 0.52373 0.53831 0.55798 0.57702 Eigenvalues --- 0.61396 0.63491 1.27684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 RFO step: Lambda=-9.19583394D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30856 -0.86827 0.31318 0.37519 0.87134 Iteration 1 RMS(Cart)= 0.01140092 RMS(Int)= 0.00007301 Iteration 2 RMS(Cart)= 0.00008572 RMS(Int)= 0.00005242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29165 0.00006 -0.00005 0.00062 0.00056 3.29222 R2 3.23554 0.00004 0.00020 -0.00017 0.00003 3.23558 R3 2.57072 -0.00017 -0.00016 -0.00019 -0.00035 2.57037 R4 2.54802 0.00001 -0.00035 0.00007 -0.00028 2.54774 R5 2.66561 -0.00001 -0.00010 -0.00021 -0.00031 2.66530 R6 1.84148 -0.00005 0.00008 -0.00020 -0.00012 1.84136 R7 2.56744 0.00018 0.00004 0.00050 0.00049 2.56793 R8 2.55007 -0.00044 -0.00029 0.00014 -0.00020 2.54986 R9 2.73355 -0.00037 -0.00053 0.00093 0.00040 2.73396 R10 2.50729 -0.00003 -0.00010 -0.00027 -0.00034 2.50695 R11 2.56887 -0.00009 -0.00006 -0.00016 -0.00016 2.56871 R12 2.50149 -0.00016 -0.00074 0.00004 -0.00069 2.50080 R13 2.47063 0.00006 0.00012 0.00005 0.00015 2.47078 R14 2.60580 0.00004 0.00004 0.00004 0.00009 2.60589 R15 2.20973 0.00005 -0.00001 0.00012 0.00011 2.20984 R16 2.04362 0.00008 0.00016 0.00005 0.00020 2.04382 R17 2.04431 0.00007 -0.00006 -0.00012 -0.00018 2.04413 R18 2.93221 -0.00064 -0.00079 0.00078 -0.00001 2.93220 R19 2.06334 -0.00006 0.00007 0.00012 0.00019 2.06353 R20 2.06466 0.00006 -0.00003 0.00012 0.00010 2.06475 R21 2.95583 -0.00031 -0.00045 0.00072 0.00027 2.95610 R22 2.87116 0.00018 0.00051 -0.00023 0.00028 2.87143 R23 2.88769 -0.00006 -0.00017 -0.00008 -0.00025 2.88744 R24 2.83490 -0.00002 0.00020 -0.00003 0.00017 2.83507 R25 2.06802 0.00006 0.00014 -0.00038 -0.00024 2.06778 R26 2.06466 0.00003 0.00010 -0.00007 0.00003 2.06469 R27 2.06396 -0.00000 -0.00004 -0.00001 -0.00005 2.06392 R28 2.06556 -0.00003 -0.00009 0.00002 -0.00007 2.06549 R29 2.59903 0.00007 0.00012 -0.00003 0.00010 2.59914 R30 2.04180 -0.00001 -0.00000 -0.00001 -0.00001 2.04179 R31 2.76567 0.00005 -0.00003 0.00006 0.00003 2.76570 R32 2.69028 -0.00005 -0.00022 0.00004 -0.00018 2.69010 R33 2.65377 0.00005 0.00010 0.00004 0.00014 2.65391 R34 2.65264 0.00002 0.00005 0.00013 0.00018 2.65282 R35 2.61412 0.00008 0.00005 0.00008 0.00013 2.61425 R36 2.05108 -0.00001 -0.00001 -0.00003 -0.00004 2.05104 R37 2.65442 -0.00001 0.00006 0.00008 0.00014 2.65456 R38 2.04973 -0.00000 0.00006 -0.00010 -0.00004 2.04969 R39 2.65194 -0.00000 -0.00003 0.00005 0.00002 2.65196 R40 2.61672 0.00009 0.00009 0.00004 0.00014 2.61685 R41 2.05003 -0.00001 0.00002 -0.00004 -0.00002 2.05001 R42 2.04947 -0.00000 0.00004 -0.00004 -0.00000 2.04946 R43 2.63752 0.00015 0.00025 0.00004 0.00028 2.63780 R44 2.63712 -0.00024 -0.00043 -0.00005 -0.00049 2.63662 R45 2.62009 0.00010 0.00023 -0.00000 0.00023 2.62032 R46 2.04593 -0.00012 -0.00025 0.00020 -0.00005 2.04588 R47 2.62045 -0.00013 -0.00016 0.00011 -0.00004 2.62041 R48 2.62833 0.00003 0.00002 0.00004 0.00007 2.62840 R49 2.04793 0.00001 0.00001 0.00004 0.00005 2.04797 R50 2.61768 -0.00001 -0.00006 0.00008 0.00002 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Maximum Force 0.000854 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.067733 0.000006 NO RMS Displacement 0.011397 0.000004 NO Predicted change in Energy=-3.850015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.879318 8.146995 6.753524 2 9 0 -1.827555 10.910490 2.963767 3 9 0 2.411617 9.341455 -0.041611 4 8 0 1.182666 8.348214 4.485434 5 7 0 1.080324 11.308051 4.950510 6 7 0 2.359086 11.082131 5.350902 7 7 0 2.226788 12.985734 4.110077 8 7 0 -0.462525 7.311188 6.532315 9 7 0 3.545675 3.914492 12.067270 10 6 0 2.995145 12.118972 4.821452 11 6 0 1.027668 12.434932 4.210202 12 6 0 0.024784 10.352671 5.207733 13 6 0 0.049711 9.148372 4.229635 14 6 0 -1.260038 8.313624 4.416157 15 6 0 -1.267315 7.086499 3.505777 16 6 0 -1.411350 7.896664 5.849341 17 6 0 -2.143953 7.413958 8.114959 18 6 0 -0.854851 7.032349 7.824565 19 6 0 2.794570 4.446251 11.345773 20 6 0 0.078936 6.372991 8.738487 21 6 0 -0.226111 6.211982 10.099859 22 6 0 0.657435 5.581328 10.957425 23 6 0 1.880944 5.094984 10.467763 24 6 0 2.198914 5.252891 9.110057 25 6 0 1.305450 5.884493 8.261286 26 6 0 0.167697 9.634744 2.794924 27 6 0 1.251374 9.254995 2.001284 28 6 0 1.353796 9.725315 0.700897 29 6 0 0.412372 10.573460 0.137692 30 6 0 -0.670524 10.962667 0.918992 31 6 0 -0.770408 10.491145 2.217659 32 1 0 4.058344 12.255463 4.965389 33 1 0 0.103925 12.808401 3.789124 34 1 0 1.014125 7.898677 5.333359 35 1 0 -2.104938 8.958326 4.155731 36 1 0 -2.696850 7.291080 9.035076 37 1 0 -1.161611 6.592208 10.497709 38 1 0 0.411964 5.464177 12.007416 39 1 0 3.143045 4.877138 8.730241 40 1 0 1.548621 6.000574 7.210763 41 1 0 2.008724 8.595879 2.406353 42 1 0 0.527583 10.920281 -0.882571 43 1 0 -1.434742 11.628721 0.535299 44 1 0 -0.925707 10.886067 5.140967 45 1 0 0.142326 9.987041 6.230630 46 1 0 -0.402654 6.452409 3.715621 47 1 0 -2.174109 6.497534 3.659711 48 1 0 -1.228410 7.384996 2.455035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806804 0.000000 3 F 8.694515 5.428145 0.000000 4 O 4.656655 4.235819 4.794892 0.000000 5 N 5.377908 3.544145 5.528210 2.997899 0.000000 6 N 6.166299 4.822431 5.666738 3.099564 1.358891 7 N 7.514887 4.696633 5.527336 4.768403 2.198938 8 N 2.566786 5.249077 7.456486 2.823437 4.566991 9 N 9.350429 12.676331 13.317771 9.095380 10.554191 10 C 7.349749 5.307528 5.630674 4.197213 2.083456 11 C 6.333990 3.468404 5.437171 4.098907 1.349330 12 C 3.960844 2.962719 5.854498 2.424923 1.446747 13 C 3.993993 2.869078 4.884611 1.410416 2.499207 14 C 2.848353 3.029063 5.865935 2.443931 3.837892 15 C 3.777706 3.902634 5.585994 2.924733 5.041841 16 C 1.742166 4.193198 7.169785 2.965309 4.319015 17 C 1.712194 6.233829 9.539293 5.011255 5.964366 18 C 2.547162 6.293925 8.824880 4.127078 5.503337 19 C 8.183964 11.550258 12.400895 8.055296 9.535320 20 C 3.979753 7.587555 9.557369 4.817487 6.301298 21 C 4.688469 8.692779 10.936207 6.170081 7.361554 22 C 6.063336 9.923392 11.755616 7.058200 8.310067 23 C 6.765385 10.192302 11.347294 6.845389 8.347651 24 C 6.302184 9.273498 10.025698 5.656935 7.430884 25 C 4.990445 7.946073 9.061583 4.510216 6.358215 26 C 5.212313 2.374251 3.628654 2.354388 2.877393 27 C 6.393283 3.625858 2.350970 2.645369 3.597531 28 C 7.552790 4.079978 1.348204 4.030932 4.543022 29 C 7.777673 3.621818 2.355200 4.944486 4.914163 30 C 6.844600 2.350011 3.612573 4.794704 4.408843 31 C 5.524184 1.360180 4.068338 3.680958 3.400150 32 H 8.258818 6.360758 6.022724 4.875086 3.125126 33 H 6.278225 2.830882 5.658595 4.641314 2.133828 34 H 4.151798 4.770863 5.738022 0.974406 3.431441 35 H 2.829567 2.304053 6.177681 3.359953 4.037174 36 H 2.443637 7.121558 10.615401 6.071854 6.861981 37 H 4.403045 8.709267 11.463141 6.687798 7.618194 38 H 6.755252 10.791911 12.814482 8.092704 9.186810 39 H 7.132197 9.713929 9.869676 5.823216 7.739369 40 H 4.941947 7.317296 8.031388 3.615627 5.787690 41 H 6.556854 4.514994 2.590509 2.250842 3.832823 42 H 8.809542 4.510110 2.597978 5.988334 5.872028 43 H 7.271556 2.562736 4.512083 5.763343 5.091412 44 H 3.730878 2.356719 6.354737 3.363876 2.058764 45 H 3.576244 3.924994 6.701304 2.610320 2.064852 46 H 4.270169 4.740265 5.512124 2.588423 5.225077 47 H 3.576272 4.480917 6.543436 3.921068 5.949670 48 H 4.667241 3.612048 4.828123 3.295998 5.191147 6 7 8 9 10 6 N 0.000000 7 N 2.276149 0.000000 8 N 4.855639 6.730536 0.000000 9 N 9.894071 12.138526 7.631444 0.000000 10 C 1.326623 1.359303 6.164197 10.959856 0.000000 11 C 2.214484 1.323365 5.819419 11.860514 2.084328 12 C 2.449811 3.603705 3.353000 10.044903 3.477366 13 C 3.214012 4.413536 2.989978 10.052054 4.224960 14 C 4.651498 5.837829 2.473667 10.049217 5.722894 15 C 5.702661 6.882943 3.139762 10.321127 6.724979 16 C 4.961030 6.493051 1.307480 8.893393 6.188831 17 C 6.432174 8.135548 2.311390 7.761372 7.706794 18 C 5.731416 7.663988 1.378978 6.861939 7.050878 19 C 8.953381 11.207160 6.479654 1.169395 10.073611 20 C 6.233042 8.352473 2.457761 5.398453 7.540804 21 C 7.276962 9.368987 3.740523 4.834825 8.551643 22 C 8.036637 10.206580 4.881426 3.514546 9.265842 23 C 7.890298 10.139216 5.088336 2.592936 9.080676 24 C 6.938079 9.208552 4.238467 3.514283 8.134444 25 C 6.049456 8.277018 2.854914 4.835807 7.318214 26 C 3.664715 4.147121 4.445692 11.406507 4.274654 27 C 3.973084 4.395095 5.219777 11.623634 4.381375 28 C 4.947131 4.797390 6.567531 12.952391 5.040098 29 C 5.588024 4.989090 7.231810 14.016928 5.567489 30 C 5.369789 4.761328 6.699698 13.846921 5.477533 31 C 4.467685 4.334444 5.368722 12.605387 4.858904 32 H 2.100668 2.149291 6.880361 10.966829 1.081545 33 H 3.241128 2.154300 6.169709 12.628340 3.146453 34 H 3.455952 5.370765 1.990763 8.223626 4.690136 35 H 5.085911 5.914892 3.325468 10.952723 6.036863 36 H 7.314895 8.995939 3.355059 7.717816 8.570996 37 H 7.684031 9.651957 4.090233 5.638460 8.946711 38 H 8.925349 11.056010 5.844049 3.496463 10.129027 39 H 7.108900 9.377354 4.873973 3.496364 8.230715 40 H 5.471577 7.672459 2.494537 5.650276 6.725773 41 H 3.869699 4.713921 4.978058 10.844857 4.383824 42 H 6.498984 5.663914 8.305805 15.029582 6.329423 43 H 6.154830 5.294084 7.453220 14.741107 6.183474 44 H 3.297329 3.925502 3.863955 10.796749 4.122527 45 H 2.624341 4.223019 2.759900 9.084328 3.830077 46 H 5.633443 7.053644 2.945310 9.580207 6.699092 47 H 6.665472 7.852863 3.441425 10.491668 7.724726 48 H 5.909736 6.785707 4.149246 11.279687 6.771179 11 12 13 14 15 11 C 0.000000 12 C 2.517271 0.000000 13 C 3.429031 1.551655 0.000000 14 C 4.718178 2.536745 1.564301 0.000000 15 C 5.862499 3.903083 2.551440 1.527966 0.000000 16 C 5.406613 2.916524 2.514939 1.500255 2.483829 17 C 7.107495 4.668128 4.787076 3.907920 4.703220 18 C 6.767230 4.318114 4.268408 3.663753 4.338777 19 C 10.856212 8.957291 8.960113 8.911565 9.216038 20 C 7.625784 5.320433 5.294652 4.923560 5.450022 21 C 8.659395 6.414137 6.569474 6.147387 6.732815 22 C 9.624655 7.498328 7.639129 7.343727 7.842018 23 C 9.682974 7.665280 7.661437 7.539718 7.896006 24 C 8.772805 6.779582 6.603966 6.585221 6.839943 25 C 7.706925 5.561377 5.337040 5.221821 5.538845 26 C 3.253247 2.521406 1.519497 2.532228 3.009671 27 C 3.878320 3.604265 2.533952 3.609014 3.648241 28 C 4.445628 4.740402 3.805981 4.756906 4.658425 29 C 4.519846 5.089626 4.348149 5.119480 5.130715 30 C 3.985409 4.387351 3.843275 4.426638 4.698116 31 C 3.313853 3.097103 2.554150 3.132847 3.673932 32 H 3.128500 4.466424 5.124888 6.642660 7.563814 33 H 1.081706 2.837132 3.686841 4.738838 5.890734 34 H 4.673251 2.648899 1.926147 2.487018 3.033918 35 H 4.680062 2.754383 2.164277 1.094221 2.151230 36 H 7.975629 5.606174 5.838270 4.944131 5.714768 37 H 8.857941 6.597914 6.876775 6.321253 7.010179 38 H 10.476978 8.383494 8.613849 8.279018 8.816449 39 H 9.056811 7.218939 6.933081 7.057471 7.185233 40 H 7.118689 5.027421 4.587210 4.587874 4.778667 41 H 4.353696 3.856172 2.732643 3.847568 3.770860 42 H 5.336721 6.137327 5.431636 6.169828 6.097306 43 H 4.496482 5.058671 4.690826 5.107000 5.429875 44 H 2.661012 1.091972 2.191244 2.693434 4.150573 45 H 3.295168 1.092621 2.171618 2.838884 4.221973 46 H 6.170982 4.197755 2.781558 2.165636 1.092586 47 H 6.768096 4.700382 3.506727 2.169313 1.092177 48 H 5.802789 4.237326 2.809323 2.170104 1.093011 16 17 18 19 20 16 C 0.000000 17 C 2.429555 0.000000 18 C 2.226711 1.375405 0.000000 19 C 7.733426 6.605638 5.692546 0.000000 20 C 3.590222 2.532515 1.463545 4.229059 0.000000 21 C 4.723330 3.010431 2.499055 3.714111 1.404390 22 C 5.977723 4.391573 3.769254 2.450828 2.425918 23 C 6.326012 5.207026 4.269010 1.423541 2.805518 24 C 5.536769 4.951861 3.760909 2.450286 2.426313 25 C 4.152989 3.776116 2.484994 3.714846 1.403812 26 C 3.852761 6.211150 5.754594 10.341080 6.780328 27 C 4.872648 7.231506 6.579281 10.621909 7.420947 28 C 6.123436 8.517331 7.929491 11.969032 8.801488 29 C 6.566135 8.952879 8.557648 12.993793 9.577515 30 C 5.852994 8.157590 7.947850 12.774518 9.097874 31 C 4.509019 6.792191 6.588459 11.514004 7.758980 32 H 7.049684 8.475166 7.719798 10.163179 8.042103 33 H 5.537662 7.270888 7.111034 11.587410 8.118578 34 H 2.479752 4.236237 3.232600 7.158097 3.846712 35 H 2.115775 4.249951 4.328100 9.801057 5.696922 36 H 3.488288 1.080467 2.219289 6.602126 2.938680 37 H 4.834388 2.705137 2.726449 4.579925 2.163765 38 H 6.867558 5.048324 4.643299 2.674089 3.409215 39 H 6.177349 5.896302 4.631237 2.673595 3.409752 40 H 3.769623 4.055901 2.686632 4.589838 2.152350 41 H 4.903057 7.157502 6.324690 9.886870 6.982924 42 H 7.630227 10.019329 9.635422 14.020867 10.651004 43 H 6.493676 8.701635 8.636915 13.650689 9.859321 44 H 3.110333 4.731204 4.696580 9.685624 5.858269 45 H 2.632293 3.924095 3.502170 7.993713 4.399400 46 H 2.766966 4.828133 4.174234 8.512704 5.046525 47 H 2.708108 4.548624 4.401418 9.379291 5.557490 48 H 3.437526 5.733567 5.394048 10.191458 6.497313 21 22 23 24 25 21 C 0.000000 22 C 1.383400 0.000000 23 C 2.413031 1.404733 0.000000 24 C 2.789321 2.428333 1.403355 0.000000 25 C 2.415218 2.789444 2.413101 1.384779 0.000000 26 C 8.076661 9.126688 9.078386 7.950307 6.726067 27 C 8.776662 9.698507 9.454275 8.212753 7.109911 28 C 10.157760 11.083948 10.821715 9.561944 8.480196 29 C 10.893802 11.918392 11.784769 10.583172 9.422143 30 C 10.346730 11.467014 11.494291 10.388877 9.143391 31 C 8.985353 10.125638 10.208449 9.152121 7.877554 32 H 9.013489 9.592432 9.289221 8.346961 7.683138 33 H 9.134935 10.194189 10.356583 9.475602 8.329729 34 H 5.206020 6.093230 5.913896 4.761024 3.565748 35 H 6.812126 8.080709 8.405618 7.536494 6.159122 36 H 2.898753 4.227281 5.275569 5.303617 4.312267 37 H 1.085365 2.131231 3.391123 3.874594 3.404239 38 H 2.145955 1.084648 2.159800 3.410649 3.874077 39 H 3.874129 3.410937 2.158550 1.084819 2.147426 40 H 3.397240 3.873945 3.396848 2.142248 1.084530 41 H 8.358677 9.167024 8.789705 7.493423 6.490489 42 H 11.972882 12.988717 12.829488 11.608844 10.467777 43 H 11.058149 12.229835 12.342501 11.286325 10.009779 44 H 6.850337 8.029805 8.353962 7.566347 6.303189 45 H 5.418279 6.482147 6.701366 5.910401 4.723063 46 H 6.391202 7.370637 7.255952 6.107940 4.889091 47 H 6.734371 7.881225 8.047371 7.097798 5.801521 48 H 7.798968 8.893833 8.894720 7.783427 6.510338 26 27 28 29 30 26 C 0.000000 27 C 1.395862 0.000000 28 C 2.408316 1.386614 0.000000 29 C 2.828770 2.432129 1.386661 0.000000 30 C 2.446450 2.789479 2.382536 1.390890 0.000000 31 C 1.395241 2.379598 2.720166 2.394161 1.385224 32 H 5.168773 5.066341 5.648196 6.279244 6.356638 33 H 3.326349 4.140013 4.539245 4.292210 3.499166 34 H 3.189674 3.605358 4.991161 5.874652 5.631405 35 H 2.733899 3.999311 4.948434 5.009007 4.068342 36 H 7.255197 8.301787 9.580802 9.980217 9.135500 37 H 8.387907 9.225084 10.588728 11.209717 10.540109 38 H 10.115498 10.733013 12.119476 12.922659 12.424102 39 H 8.167955 8.247600 9.548644 10.664734 10.610965 40 H 5.883347 6.149657 7.502667 8.498864 8.314647 41 H 2.149327 1.082632 2.147821 3.406756 3.871989 42 H 3.912301 3.407884 2.148940 1.083741 2.163998 43 H 3.413160 3.872842 3.380285 2.164139 1.083918 44 H 2.874936 4.154238 5.124227 5.188540 4.230374 45 H 3.453814 4.433198 5.666931 6.127047 5.461325 46 H 3.361583 3.678213 4.783889 5.518053 5.313692 47 H 4.009239 4.699777 5.623101 5.975590 5.450662 48 H 2.669458 3.138808 3.901523 4.269490 3.933242 31 32 33 34 35 31 C 0.000000 32 H 5.829210 0.000000 33 H 2.933196 4.162544 0.000000 34 H 4.428661 5.327687 5.226712 0.000000 35 H 2.808314 7.036526 4.453824 3.498317 0.000000 36 H 7.773594 9.318803 8.112039 5.276668 5.190190 37 H 9.160458 9.482982 9.232971 5.754233 6.834403 38 H 11.068322 10.440679 11.026007 7.129686 8.955045 39 H 9.447006 8.333760 9.826282 5.020040 8.069918 40 H 7.104521 7.103805 7.755080 2.722706 5.606248 41 H 3.369156 4.913467 4.825521 3.169019 4.484853 42 H 3.388268 6.960432 5.056601 6.928536 6.013645 43 H 2.136762 7.084666 3.787680 6.552218 4.548373 44 H 2.953949 5.171734 2.565733 3.567137 2.465251 45 H 4.146220 4.699124 3.731286 2.434419 3.227020 46 H 4.323254 7.425487 6.376571 2.591531 3.061224 47 H 4.472004 8.584987 6.710680 3.863825 2.511239 48 H 3.148693 7.614006 5.741796 3.684777 2.477102 36 37 38 39 40 36 H 0.000000 37 H 2.232639 0.000000 38 H 4.673019 2.455159 0.000000 39 H 6.326486 4.959382 4.306193 0.000000 40 H 4.797661 4.301093 4.958587 2.472470 0.000000 41 H 8.233158 8.918283 10.224363 7.423428 5.479933 42 H 11.042092 12.292127 13.997650 11.651883 9.526180 43 H 9.625707 11.166498 13.153759 11.562745 9.227043 44 H 5.587930 6.869321 8.850671 8.095978 5.854435 45 H 4.816020 5.606524 7.341680 6.431445 4.339384 46 H 5.853486 6.825853 8.390117 6.340337 4.028356 47 H 5.458711 6.913200 8.799988 7.523835 5.168720 48 H 6.742557 8.081929 9.880706 8.048427 5.678511 41 42 43 44 45 41 H 0.000000 42 H 4.291112 0.000000 43 H 4.955444 2.522492 0.000000 44 H 4.618870 6.196470 4.692849 0.000000 45 H 4.477038 7.184496 6.133437 1.770962 0.000000 46 H 3.481866 6.478472 6.162293 4.686419 4.372173 47 H 4.844589 6.891455 6.052907 4.797067 4.914485 48 H 3.456536 5.169272 4.662312 4.423048 4.785882 46 47 48 46 H 0.000000 47 H 1.772912 0.000000 48 H 1.772194 1.770079 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2410144 0.0696174 0.0646059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2779812530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.005792 0.002379 -0.003823 Rot= 1.000000 -0.000126 0.000071 -0.000113 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2566 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2203 1096. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28995776 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000690 -0.000019749 -0.000043051 2 9 0.000270974 0.000444961 0.000052533 3 9 0.000051915 -0.000020658 -0.000051696 4 8 0.000034363 0.000134945 -0.000058215 5 7 0.000086338 -0.000091973 -0.000118663 6 7 -0.000022693 -0.000224325 0.000162129 7 7 0.000027430 0.000094515 -0.000161034 8 7 -0.000074000 0.000061578 -0.000002667 9 7 -0.000072138 -0.000018550 -0.000058683 10 6 -0.000183267 0.000015669 -0.000064882 11 6 -0.000068103 -0.000260564 0.000126662 12 6 -0.000018379 -0.000069480 0.000006011 13 6 -0.000145099 -0.000011501 -0.000074424 14 6 0.000143432 0.000180793 0.000096916 15 6 0.000027191 -0.000003146 0.000028111 16 6 0.000042547 0.000028196 0.000023224 17 6 -0.000000859 -0.000025758 -0.000035409 18 6 0.000011859 -0.000047304 0.000017880 19 6 0.000117271 0.000068034 0.000096195 20 6 0.000026621 -0.000041339 -0.000002586 21 6 0.000030837 0.000005974 -0.000034535 22 6 0.000047050 -0.000026413 -0.000041853 23 6 -0.000046284 -0.000023468 0.000003175 24 6 -0.000038367 0.000003290 0.000017925 25 6 -0.000054177 0.000028772 0.000007874 26 6 0.000024103 -0.000140456 -0.000073564 27 6 0.000102404 0.000101826 0.000128876 28 6 -0.000143180 0.000064859 0.000065901 29 6 0.000073008 -0.000008538 -0.000010473 30 6 0.000009381 -0.000023290 0.000035313 31 6 -0.000117695 -0.000121879 0.000010612 32 1 -0.000027031 -0.000008461 -0.000020246 33 1 -0.000149246 0.000017705 -0.000043077 34 1 0.000007750 -0.000073141 0.000045343 35 1 -0.000018732 -0.000070941 0.000039863 36 1 0.000016339 0.000036495 0.000009795 37 1 0.000011024 0.000013920 0.000013512 38 1 0.000012393 0.000000018 0.000010387 39 1 0.000000575 0.000004206 0.000004716 40 1 0.000011922 0.000014287 -0.000002668 41 1 -0.000017753 0.000060215 -0.000031957 42 1 -0.000010125 -0.000000743 0.000004579 43 1 -0.000008647 0.000006224 -0.000008532 44 1 0.000030320 -0.000019398 -0.000067167 45 1 -0.000010709 -0.000043180 -0.000022322 46 1 0.000025351 0.000014007 0.000014402 47 1 -0.000012371 -0.000023819 0.000008402 48 1 -0.000002852 0.000017585 -0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444961 RMS 0.000080313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658418 RMS 0.000127104 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 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 199 200 201 202 DE= 5.58D-06 DEPred=-3.85D-07 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.89D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00023 0.00204 0.00371 0.00403 0.00515 Eigenvalues --- 0.00770 0.00946 0.01179 0.01244 0.01527 Eigenvalues --- 0.01579 0.01791 0.01849 0.02020 0.02026 Eigenvalues --- 0.02048 0.02119 0.02122 0.02132 0.02146 Eigenvalues --- 0.02160 0.02175 0.02194 0.02208 0.02216 Eigenvalues --- 0.02227 0.02229 0.02242 0.02251 0.02257 Eigenvalues --- 0.02278 0.02409 0.02504 0.02598 0.02697 Eigenvalues --- 0.03366 0.04109 0.04431 0.04889 0.05162 Eigenvalues --- 0.05542 0.05605 0.05652 0.05707 0.05893 Eigenvalues --- 0.06712 0.07184 0.08837 0.09584 0.12347 Eigenvalues --- 0.13687 0.14603 0.15351 0.15627 0.15909 Eigenvalues --- 0.15972 0.15992 0.15998 0.16001 0.16002 Eigenvalues --- 0.16006 0.16009 0.16025 0.16121 0.16268 Eigenvalues --- 0.18374 0.19163 0.19853 0.20417 0.21042 Eigenvalues --- 0.21827 0.22215 0.22649 0.22800 0.23557 Eigenvalues --- 0.23698 0.23725 0.24520 0.24560 0.24899 Eigenvalues --- 0.24945 0.25105 0.25348 0.25459 0.25647 Eigenvalues --- 0.28241 0.28692 0.29524 0.29902 0.30223 Eigenvalues --- 0.31490 0.32523 0.33171 0.34076 0.34436 Eigenvalues --- 0.34471 0.34515 0.34590 0.34859 0.35184 Eigenvalues --- 0.35370 0.35403 0.35449 0.35485 0.35538 Eigenvalues --- 0.35572 0.35758 0.35947 0.36158 0.36653 Eigenvalues --- 0.37274 0.38621 0.41396 0.41948 0.42244 Eigenvalues --- 0.42740 0.43665 0.44069 0.44621 0.45112 Eigenvalues --- 0.45281 0.46621 0.46810 0.47049 0.47224 Eigenvalues --- 0.47893 0.48071 0.48747 0.49560 0.50577 Eigenvalues --- 0.51336 0.52398 0.53997 0.55825 0.57970 Eigenvalues --- 0.61478 0.63485 1.27410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 RFO step: Lambda=-7.97002811D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89411 0.36846 -2.00000 0.54593 0.58544 RFO-DIIS coefs: 0.60606 Iteration 1 RMS(Cart)= 0.01984072 RMS(Int)= 0.00012120 Iteration 2 RMS(Cart)= 0.00017568 RMS(Int)= 0.00007545 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29222 -0.00003 -0.00035 0.00117 0.00080 3.29302 R2 3.23558 -0.00000 -0.00008 -0.00039 -0.00046 3.23512 R3 2.57037 -0.00005 -0.00024 -0.00069 -0.00093 2.56943 R4 2.54774 0.00008 0.00061 0.00063 0.00124 2.54898 R5 2.66530 -0.00000 0.00043 0.00035 0.00077 2.66607 R6 1.84136 0.00007 0.00038 -0.00026 0.00012 1.84148 R7 2.56793 -0.00013 0.00000 0.00019 0.00013 2.56806 R8 2.54986 -0.00022 0.00003 -0.00041 -0.00046 2.54941 R9 2.73396 -0.00053 0.00041 0.00018 0.00058 2.73454 R10 2.50695 0.00011 -0.00004 0.00034 0.00034 2.50730 R11 2.56871 0.00008 -0.00010 0.00017 0.00016 2.56887 R12 2.50080 -0.00006 0.00023 0.00027 0.00051 2.50131 R13 2.47078 -0.00005 -0.00012 -0.00020 -0.00034 2.47044 R14 2.60589 0.00001 0.00003 0.00017 0.00020 2.60609 R15 2.20984 -0.00008 0.00007 0.00008 0.00014 2.20998 R16 2.04382 -0.00003 -0.00003 -0.00001 -0.00004 2.04378 R17 2.04413 0.00015 0.00005 0.00041 0.00046 2.04458 R18 2.93220 -0.00058 -0.00045 0.00021 -0.00024 2.93196 R19 2.06353 -0.00003 0.00031 -0.00008 0.00023 2.06376 R20 2.06475 -0.00001 0.00007 -0.00013 -0.00006 2.06469 R21 2.95610 -0.00022 -0.00083 -0.00088 -0.00172 2.95438 R22 2.87143 0.00002 -0.00044 0.00016 -0.00028 2.87116 R23 2.88744 -0.00003 0.00022 0.00020 0.00042 2.88786 R24 2.83507 -0.00003 -0.00020 -0.00023 -0.00043 2.83464 R25 2.06778 -0.00004 0.00004 -0.00025 -0.00021 2.06757 R26 2.06469 0.00002 -0.00000 -0.00014 -0.00014 2.06455 R27 2.06392 0.00002 0.00017 0.00011 0.00028 2.06420 R28 2.06549 0.00001 -0.00001 0.00009 0.00008 2.06557 R29 2.59914 -0.00001 -0.00002 -0.00008 -0.00007 2.59907 R30 2.04179 -0.00000 -0.00001 -0.00005 -0.00006 2.04173 R31 2.76570 0.00001 -0.00009 0.00013 0.00004 2.76574 R32 2.69010 0.00003 0.00024 0.00015 0.00039 2.69049 R33 2.65391 -0.00002 -0.00018 -0.00003 -0.00022 2.65369 R34 2.65282 -0.00006 -0.00037 -0.00004 -0.00040 2.65242 R35 2.61425 0.00000 0.00010 0.00020 0.00029 2.61454 R36 2.05104 0.00000 0.00009 -0.00004 0.00005 2.05109 R37 2.65456 -0.00008 -0.00030 -0.00011 -0.00041 2.65415 R38 2.04969 0.00001 0.00001 -0.00017 -0.00016 2.04953 R39 2.65196 -0.00001 -0.00013 0.00006 -0.00007 2.65189 R40 2.61685 0.00002 0.00011 0.00018 0.00029 2.61714 R41 2.05001 -0.00001 -0.00007 -0.00011 -0.00018 2.04983 R42 2.04946 0.00001 0.00002 -0.00010 -0.00008 2.04939 R43 2.63780 -0.00004 -0.00010 0.00010 -0.00001 2.63778 R44 2.63662 0.00008 0.00038 -0.00002 0.00035 2.63698 R45 2.62032 -0.00002 -0.00025 -0.00021 -0.00047 2.61985 R46 2.04588 -0.00006 -0.00001 0.00020 0.00020 2.04607 R47 2.62041 -0.00009 -0.00024 0.00001 -0.00022 2.62019 R48 2.62840 -0.00002 0.00014 -0.00002 0.00014 2.62854 R49 2.04797 -0.00001 -0.00007 0.00005 -0.00003 2.04795 R50 2.61769 -0.00001 0.00004 0.00024 0.00027 2.61797 R51 2.04831 0.00001 0.00005 -0.00004 0.00000 2.04831 A1 1.56007 -0.00001 -0.00000 -0.00033 -0.00038 1.55969 A2 1.85523 0.00007 0.00038 -0.00095 -0.00057 1.85466 A3 1.91476 0.00028 -0.00001 0.00040 0.00059 1.91536 A4 2.12281 0.00027 -0.00049 0.00070 0.00074 2.12355 A5 2.24027 -0.00056 -0.00057 -0.00056 -0.00070 2.23956 A6 1.77589 -0.00030 -0.00035 -0.00052 -0.00100 1.77489 A7 1.77950 -0.00015 -0.00061 -0.00035 -0.00094 1.77856 A8 1.95367 0.00002 0.00027 -0.00014 0.00008 1.95375 A9 2.02218 0.00017 0.00067 0.00037 0.00107 2.02325 A10 2.11396 -0.00008 -0.00037 0.00002 -0.00036 2.11360 A11 2.14700 -0.00009 -0.00031 -0.00040 -0.00073 2.14628 A12 1.93237 -0.00000 0.00030 0.00011 0.00030 1.93267 A13 2.13559 -0.00004 0.00077 -0.00114 -0.00030 2.13529 A14 2.21510 0.00005 -0.00108 0.00099 -0.00002 2.21507 A15 1.97006 -0.00066 0.00106 -0.00009 0.00097 1.97103 A16 1.87720 0.00010 -0.00001 -0.00173 -0.00175 1.87544 A17 1.88488 0.00035 -0.00117 0.00071 -0.00048 1.88440 A18 1.93324 0.00012 0.00003 -0.00209 -0.00207 1.93118 A19 1.90570 0.00017 -0.00024 0.00267 0.00246 1.90816 A20 1.89056 -0.00006 0.00031 0.00056 0.00085 1.89140 A21 1.91654 0.00020 -0.00046 0.00201 0.00155 1.91809 A22 1.92645 -0.00010 0.00012 -0.00073 -0.00059 1.92586 A23 1.86551 -0.00012 -0.00054 -0.00184 -0.00238 1.86312 A24 1.90239 -0.00017 0.00036 -0.00038 -0.00003 1.90237 A25 1.92623 -0.00028 0.00025 -0.00279 -0.00253 1.92370 A26 1.92666 0.00048 0.00025 0.00372 0.00396 1.93062 A27 1.94068 -0.00010 0.00032 0.00010 0.00039 1.94107 A28 1.92480 -0.00011 0.00148 0.00073 0.00219 1.92700 A29 1.87939 0.00013 -0.00026 0.00129 0.00102 1.88041 A30 1.92356 0.00015 -0.00133 -0.00047 -0.00176 1.92180 A31 1.90467 -0.00000 -0.00015 -0.00088 -0.00103 1.90364 A32 1.88939 -0.00008 -0.00006 -0.00077 -0.00083 1.88856 A33 1.92611 -0.00004 -0.00002 0.00025 0.00023 1.92634 A34 1.93164 0.00002 0.00012 -0.00020 -0.00008 1.93156 A35 1.93187 -0.00002 0.00012 0.00010 0.00023 1.93209 A36 1.89339 0.00001 -0.00007 -0.00002 -0.00009 1.89330 A37 1.89121 0.00002 0.00002 -0.00000 0.00001 1.89122 A38 1.88842 0.00001 -0.00018 -0.00014 -0.00032 1.88811 A39 1.98746 0.00001 -0.00007 0.00006 0.00007 1.98753 A40 2.14224 -0.00009 -0.00055 -0.00283 -0.00321 2.13903 A41 2.15348 0.00008 0.00016 0.00276 0.00309 2.15657 A42 1.93204 0.00001 0.00018 0.00040 0.00059 1.93264 A43 2.10139 -0.00001 -0.00013 0.00027 0.00015 2.10154 A44 2.24959 -0.00001 -0.00006 -0.00067 -0.00073 2.24887 A45 1.99150 -0.00004 -0.00038 0.00002 -0.00036 1.99114 A46 2.08835 0.00003 0.00020 0.00068 0.00088 2.08924 A47 2.20328 0.00001 0.00017 -0.00072 -0.00055 2.20274 A48 2.11577 -0.00001 0.00010 -0.00042 -0.00032 2.11545 A49 2.09665 0.00002 0.00010 0.00047 0.00058 2.09723 A50 2.07077 -0.00002 -0.00021 -0.00006 -0.00027 2.07050 A51 2.11116 0.00002 0.00009 0.00010 0.00019 2.11135 A52 2.09715 -0.00000 -0.00000 -0.00019 -0.00019 2.09696 A53 2.07483 -0.00002 -0.00009 0.00009 -0.00000 2.07483 A54 2.09212 0.00001 0.00021 -0.00009 0.00012 2.09224 A55 2.09993 0.00000 0.00007 -0.00007 -0.00000 2.09993 A56 2.09112 -0.00001 -0.00028 0.00016 -0.00012 2.09101 A57 2.09645 -0.00001 0.00019 0.00004 0.00023 2.09668 A58 2.09737 0.00004 0.00020 -0.00010 0.00010 2.09747 A59 2.08936 -0.00003 -0.00039 0.00006 -0.00033 2.08903 A60 2.09223 0.00003 0.00023 -0.00004 0.00020 2.09242 A61 2.09088 -0.00002 -0.00018 0.00005 -0.00013 2.09075 A62 2.10008 -0.00001 -0.00005 -0.00002 -0.00007 2.10001 A63 2.11073 -0.00001 0.00007 0.00002 0.00009 2.11081 A64 2.08051 0.00001 0.00005 -0.00004 0.00001 2.08052 A65 2.09193 0.00000 -0.00012 0.00002 -0.00010 2.09182 A66 2.10603 -0.00013 -0.00087 -0.00091 -0.00166 2.10437 A67 2.13520 0.00016 0.00040 0.00097 0.00151 2.13671 A68 2.04175 -0.00004 0.00016 -0.00014 0.00008 2.04183 A69 2.09241 0.00002 -0.00019 0.00023 0.00001 2.09242 A70 2.08977 0.00001 0.00014 -0.00034 -0.00019 2.08958 A71 2.10100 -0.00003 0.00004 0.00012 0.00018 2.10118 A72 2.06903 -0.00001 -0.00023 -0.00005 -0.00028 2.06875 A73 2.07504 -0.00003 -0.00017 0.00007 -0.00010 2.07494 A74 2.13912 0.00004 0.00040 -0.00002 0.00038 2.13949 A75 2.06188 -0.00003 -0.00026 -0.00010 -0.00035 2.06153 A76 2.10126 0.00002 0.00038 -0.00002 0.00035 2.10161 A77 2.12004 0.00001 -0.00011 0.00012 0.00000 2.12004 A78 2.08004 0.00003 0.00020 0.00014 0.00035 2.08038 A79 2.12003 -0.00002 -0.00015 -0.00012 -0.00026 2.11977 A80 2.08311 -0.00001 -0.00007 -0.00003 -0.00009 2.08302 A81 2.07699 0.00015 0.00040 0.00010 0.00054 2.07753 A82 2.05484 -0.00013 -0.00010 -0.00006 -0.00012 2.05472 A83 2.15117 -0.00003 -0.00034 -0.00011 -0.00046 2.15071 A84 3.14162 -0.00001 -0.00115 -0.00147 -0.00262 3.13900 A85 3.14019 0.00011 0.00276 0.00229 0.00504 3.14524 D1 -0.00058 0.00002 -0.00055 0.00069 0.00013 -0.00045 D2 3.13735 0.00008 -0.00380 -0.00316 -0.00699 3.13036 D3 0.00478 0.00000 0.00054 -0.00050 0.00004 0.00481 D4 -3.11949 -0.00005 -0.00057 -0.00012 -0.00069 -3.12018 D5 1.24579 0.00007 0.00353 -0.00873 -0.00520 1.24059 D6 -0.85199 0.00022 0.00331 -0.00909 -0.00578 -0.85778 D7 -2.94773 -0.00023 0.00325 -0.01205 -0.00878 -2.95651 D8 0.01001 -0.00002 -0.00102 -0.00134 -0.00242 0.00759 D9 3.04939 -0.00013 -0.00063 0.00370 0.00372 3.05310 D10 -0.01228 0.00003 0.00091 0.00136 0.00227 -0.01001 D11 -3.13766 -0.00002 0.00027 0.00352 0.00368 -3.13398 D12 -3.04285 0.00009 -0.00071 -0.00421 -0.00450 -3.04735 D13 0.11496 0.00003 -0.00135 -0.00205 -0.00310 0.11186 D14 -1.36244 -0.00006 0.00128 -0.01537 -0.01408 -1.37653 D15 2.78294 0.00015 0.00061 -0.01147 -0.01087 2.77207 D16 0.74603 -0.00002 0.00093 -0.01159 -0.01071 0.73533 D17 1.65634 -0.00013 0.00258 -0.00923 -0.00661 1.64973 D18 -0.48146 0.00008 0.00191 -0.00534 -0.00340 -0.48487 D19 -2.51837 -0.00009 0.00223 -0.00545 -0.00323 -2.52161 D20 -0.00499 -0.00001 0.00086 0.00094 0.00191 -0.00308 D21 3.12661 0.00002 0.00052 0.00006 0.00058 3.12718 D22 -0.00198 0.00003 -0.00035 -0.00017 -0.00062 -0.00260 D23 -3.13337 -0.00000 0.00000 0.00073 0.00074 -3.13263 D24 0.00844 -0.00003 -0.00035 -0.00072 -0.00102 0.00742 D25 3.13290 0.00002 0.00034 -0.00303 -0.00250 3.13039 D26 -0.00381 -0.00004 0.00041 -0.00067 -0.00026 -0.00408 D27 3.14147 -0.00010 0.00377 0.00322 0.00696 -3.13476 D28 0.00768 0.00004 0.00002 0.00028 0.00029 0.00798 D29 3.13936 0.00010 -0.00056 -0.00151 -0.00208 3.13728 D30 1.20392 0.00019 -0.01004 -0.00576 -0.01579 1.18814 D31 -2.96693 0.00008 -0.00991 -0.00566 -0.01558 -2.98250 D32 -0.84828 0.00038 -0.00926 -0.00305 -0.01229 -0.86057 D33 -2.97314 -0.00006 -0.00932 -0.00954 -0.01885 -2.99199 D34 -0.86081 -0.00017 -0.00919 -0.00943 -0.01864 -0.87945 D35 1.25783 0.00013 -0.00853 -0.00682 -0.01535 1.24248 D36 -0.89264 0.00005 -0.00908 -0.00844 -0.01752 -0.91016 D37 1.21969 -0.00006 -0.00895 -0.00834 -0.01731 1.20238 D38 -2.94485 0.00024 -0.00829 -0.00573 -0.01403 -2.95887 D39 -1.00356 0.00006 -0.00323 -0.00021 -0.00342 -1.00698 D40 1.13570 0.00012 -0.00361 -0.00023 -0.00386 1.13184 D41 -3.08931 0.00004 -0.00305 0.00001 -0.00303 -3.09234 D42 -3.10983 -0.00002 -0.00296 -0.00199 -0.00494 -3.11477 D43 -0.97057 0.00004 -0.00333 -0.00201 -0.00538 -0.97595 D44 1.08761 -0.00004 -0.00277 -0.00178 -0.00456 1.08305 D45 1.05497 0.00015 -0.00367 -0.00064 -0.00428 1.05069 D46 -3.08895 0.00020 -0.00404 -0.00066 -0.00472 -3.09367 D47 -1.03078 0.00013 -0.00348 -0.00042 -0.00389 -1.03467 D48 0.01289 0.00017 -0.00361 -0.00493 -0.00854 0.00436 D49 -3.10639 0.00034 -0.00381 -0.00101 -0.00481 -3.11120 D50 2.09631 0.00019 -0.00432 -0.00516 -0.00950 2.08681 D51 -1.02298 0.00036 -0.00452 -0.00124 -0.00577 -1.02875 D52 -2.08270 0.00010 -0.00358 -0.00503 -0.00861 -2.09131 D53 1.08119 0.00026 -0.00378 -0.00111 -0.00489 1.07631 D54 1.02230 -0.00008 0.00083 0.00116 0.00200 1.02429 D55 3.11837 -0.00007 0.00081 0.00117 0.00199 3.12036 D56 -1.07120 -0.00006 0.00074 0.00093 0.00169 -1.06952 D57 -1.11769 0.00002 -0.00031 0.00049 0.00016 -1.11753 D58 0.97839 0.00002 -0.00033 0.00050 0.00015 0.97854 D59 3.07200 0.00003 -0.00040 0.00026 -0.00015 3.07185 D60 3.09291 0.00003 0.00059 0.00225 0.00285 3.09576 D61 -1.09420 0.00003 0.00058 0.00226 0.00283 -1.09136 D62 0.99941 0.00004 0.00051 0.00202 0.00253 1.00195 D63 2.26246 0.00008 0.00456 0.02219 0.02673 2.28919 D64 -0.88315 0.00014 0.00096 0.01797 0.01890 -0.86425 D65 -1.87145 -0.00001 0.00501 0.02249 0.02752 -1.84393 D66 1.26613 0.00005 0.00141 0.01827 0.01970 1.28582 D67 0.21045 0.00002 0.00406 0.02068 0.02475 0.23520 D68 -2.93515 0.00009 0.00046 0.01645 0.01692 -2.91823 D69 -0.00802 -0.00003 -0.00043 0.00024 -0.00019 -0.00821 D70 -3.13893 -0.00009 0.00019 0.00216 0.00235 -3.13658 D71 3.11437 0.00004 0.00080 -0.00017 0.00063 3.11500 D72 -0.01654 -0.00002 0.00143 0.00175 0.00317 -0.01337 D73 3.01189 -0.00006 0.00023 -0.00206 -0.00184 3.01005 D74 -0.13178 -0.00001 -0.00021 -0.00321 -0.00342 -0.13520 D75 -0.14093 0.00001 -0.00044 -0.00408 -0.00452 -0.14544 D76 2.99859 0.00005 -0.00088 -0.00522 -0.00610 2.99249 D77 3.13535 0.00005 -0.00044 -0.00220 -0.00264 3.13271 D78 -0.01644 0.00002 -0.00043 -0.00225 -0.00267 -0.01911 D79 -0.00420 0.00000 -0.00002 -0.00107 -0.00109 -0.00529 D80 3.12720 -0.00002 -0.00000 -0.00112 -0.00112 3.12608 D81 -3.13677 -0.00004 0.00054 0.00216 0.00271 -3.13406 D82 -0.00205 -0.00002 0.00038 0.00179 0.00217 0.00013 D83 0.00280 -0.00000 0.00013 0.00105 0.00117 0.00397 D84 3.13752 0.00002 -0.00003 0.00067 0.00064 3.13815 D85 0.00268 0.00000 -0.00010 0.00038 0.00028 0.00296 D86 3.13970 -0.00001 -0.00007 0.00029 0.00022 3.13992 D87 -3.12885 0.00003 -0.00011 0.00042 0.00031 -3.12853 D88 0.00818 0.00001 -0.00008 0.00033 0.00025 0.00843 D89 3.14061 -0.00002 -0.00002 0.00028 0.00026 3.14087 D90 0.00029 -0.00001 0.00009 0.00037 0.00046 0.00075 D91 0.00357 -0.00000 -0.00004 0.00036 0.00032 0.00389 D92 -3.13675 0.00001 0.00007 0.00045 0.00052 -3.13623 D93 3.14120 0.00002 0.00013 -0.00030 -0.00017 3.14102 D94 0.00213 0.00000 0.00021 -0.00018 0.00003 0.00216 D95 -0.00167 0.00001 0.00002 -0.00039 -0.00037 -0.00204 D96 -3.14074 -0.00001 0.00010 -0.00027 -0.00017 -3.14091 D97 0.00009 -0.00000 -0.00014 -0.00032 -0.00045 -0.00036 D98 -3.13458 -0.00003 0.00003 0.00006 0.00009 -3.13449 D99 3.13915 0.00001 -0.00022 -0.00045 -0.00066 3.13849 D100 0.00447 -0.00001 -0.00006 -0.00007 -0.00012 0.00435 D101 -3.12387 0.00002 0.00045 0.00194 0.00249 -3.12138 D102 0.01541 0.00006 0.00000 0.00273 0.00281 0.01823 D103 -0.00342 -0.00013 0.00074 -0.00176 -0.00102 -0.00444 D104 3.13586 -0.00009 0.00028 -0.00097 -0.00070 3.13516 D105 0.00314 0.00023 -0.00135 0.00076 -0.00052 0.00262 D106 3.12344 -0.00005 -0.00002 -0.00288 -0.00280 3.12064 D107 -3.11693 0.00040 -0.00142 0.00456 0.00310 -3.11382 D108 0.00338 0.00011 -0.00009 0.00091 0.00082 0.00420 D109 3.14151 0.00005 -0.00040 0.00135 0.00095 -3.14073 D110 0.00051 0.00006 -0.00077 0.00150 0.00075 0.00126 D111 0.00224 0.00000 0.00005 0.00055 0.00062 0.00286 D112 -3.13875 0.00002 -0.00032 0.00070 0.00042 -3.13833 D113 -3.13836 0.00006 -0.00029 -0.00011 -0.00040 -3.13875 D114 0.00009 -0.00001 0.00015 -0.00105 -0.00090 -0.00080 D115 0.00263 0.00004 0.00008 -0.00026 -0.00019 0.00244 D116 3.14108 -0.00003 0.00052 -0.00120 -0.00069 3.14039 D117 -0.00270 -0.00006 0.00059 -0.00062 -0.00004 -0.00274 D118 3.13499 -0.00012 0.00060 -0.00131 -0.00071 3.13428 D119 -3.14112 0.00001 0.00014 0.00033 0.00047 -3.14065 D120 -0.00342 -0.00005 0.00015 -0.00037 -0.00021 -0.00363 D121 3.12026 -0.00029 0.00075 -0.00332 -0.00254 3.11772 D122 -0.00029 -0.00001 -0.00059 0.00028 -0.00029 -0.00059 D123 -0.01752 -0.00023 0.00075 -0.00263 -0.00188 -0.01940 D124 -3.13807 0.00005 -0.00059 0.00097 0.00037 -3.13771 Item Value Threshold Converged? Maximum Force 0.000658 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.085162 0.000006 NO RMS Displacement 0.019795 0.000004 NO Predicted change in Energy=-1.317358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892880 8.114535 6.747221 2 9 0 -1.838808 10.909737 2.954849 3 9 0 2.412063 9.350423 -0.039379 4 8 0 1.172117 8.344247 4.474975 5 7 0 1.091313 11.297037 4.951332 6 7 0 2.361110 11.064903 5.376188 7 7 0 2.263648 12.961507 4.119707 8 7 0 -0.460393 7.322197 6.534880 9 7 0 3.555882 3.934682 12.073600 10 6 0 3.013152 12.093420 4.849499 11 6 0 1.058902 12.419765 4.204023 12 6 0 0.022409 10.354034 5.200646 13 6 0 0.040147 9.148193 4.224499 14 6 0 -1.270064 8.317465 4.417985 15 6 0 -1.288007 7.092320 3.504714 16 6 0 -1.415132 7.895395 5.850080 17 6 0 -2.152406 7.385926 8.107956 18 6 0 -0.855154 7.028577 7.823223 19 6 0 2.806638 4.466169 11.349848 20 6 0 0.082974 6.377374 8.738577 21 6 0 -0.227230 6.205098 10.097283 22 6 0 0.658873 5.579458 10.956133 23 6 0 1.890365 5.109989 10.470648 24 6 0 2.213879 5.280105 9.115768 25 6 0 1.317829 5.906619 8.265703 26 6 0 0.157804 9.635357 2.790185 27 6 0 1.245149 9.259563 1.999699 28 6 0 1.350655 9.731757 0.700501 29 6 0 0.409652 10.578723 0.135112 30 6 0 -0.676632 10.964573 0.913501 31 6 0 -0.780200 10.491095 2.211321 32 1 0 4.074687 12.223531 5.010455 33 1 0 0.144221 12.798132 3.767207 34 1 0 1.008226 7.899882 5.326604 35 1 0 -2.115379 8.964375 4.164948 36 1 0 -2.707800 7.248035 9.024396 37 1 0 -1.169067 6.572564 10.492234 38 1 0 0.409072 5.453416 12.003983 39 1 0 3.164264 4.917576 8.738981 40 1 0 1.565609 6.031894 7.217359 41 1 0 2.002726 8.601649 2.406570 42 1 0 0.527698 10.927644 -0.884095 43 1 0 -1.440496 11.630152 0.528275 44 1 0 -0.920511 10.899364 5.121964 45 1 0 0.125628 9.990892 6.225936 46 1 0 -0.425210 6.453718 3.708067 47 1 0 -2.196736 6.507081 3.662461 48 1 0 -1.253945 7.392857 2.454342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827661 0.000000 3 F 8.702171 5.428330 0.000000 4 O 4.662625 4.237712 4.788449 0.000000 5 N 5.406231 3.566729 5.517326 2.992059 0.000000 6 N 6.179710 4.850389 5.680705 3.102879 1.358961 7 N 7.548957 4.732526 5.509986 4.757809 2.199188 8 N 2.567076 5.252342 7.455574 2.820086 4.551348 9 N 9.350294 12.684861 13.317763 9.103059 10.535894 10 C 7.369810 5.341566 5.637948 4.193564 2.082801 11 C 6.373338 3.498191 5.409100 4.086084 1.349088 12 C 3.988253 2.969266 5.845985 2.426453 1.447055 13 C 4.004400 2.871502 4.883394 1.410825 2.500154 14 C 2.846059 3.030530 5.873087 2.442993 3.839063 15 C 3.759573 3.895947 5.599120 2.925908 5.043165 16 C 1.742591 4.200967 7.172884 2.964160 4.319860 17 C 1.711950 6.250608 9.543201 5.016910 5.981870 18 C 2.547433 6.303337 8.825315 4.129356 5.500567 19 C 8.184085 11.557498 12.398634 8.060709 9.515467 20 C 3.979816 7.595201 9.555950 4.820075 6.289917 21 C 4.687702 8.703171 10.936675 6.176122 7.358479 22 C 6.062714 9.933320 11.755643 7.064906 8.302731 23 C 6.765400 10.199562 11.345225 6.850139 8.329520 24 C 6.302618 9.277605 10.021151 5.657843 7.403117 25 C 4.991067 7.949888 9.057125 4.509199 6.331901 26 C 5.222806 2.374367 3.628954 2.352513 2.881524 27 C 6.401042 3.625766 2.351124 2.640100 3.589862 28 C 7.562130 4.079509 1.348861 4.025384 4.537282 29 C 7.790951 3.621610 2.355593 4.940511 4.916973 30 C 6.860522 2.349630 3.612963 4.792503 4.420435 31 C 5.539480 1.359686 4.069069 3.680303 3.414640 32 H 8.273282 6.396953 6.043169 4.874475 3.124486 33 H 6.327760 2.856285 5.614259 4.625430 2.133640 34 H 4.157265 4.773893 5.733115 0.974471 3.418830 35 H 2.827520 2.307653 6.190568 3.359808 4.042597 36 H 2.443482 7.141611 10.620030 6.078871 6.886038 37 H 4.401627 8.721914 11.465420 6.695327 7.624405 38 H 6.754108 10.803297 12.815662 8.100932 9.184402 39 H 7.132786 9.715601 9.862836 5.821724 7.703307 40 H 4.943334 7.317951 8.024298 3.608667 5.751657 41 H 6.560906 4.515005 2.590537 2.243762 3.817278 42 H 8.823317 4.509785 2.598462 5.984049 5.874209 43 H 7.290012 2.562403 4.512384 5.761889 5.107294 44 H 3.779812 2.353671 6.335986 3.365459 2.057837 45 H 3.592192 3.924704 6.700161 2.621535 2.064746 46 H 4.252547 4.735156 5.521266 2.591081 5.225255 47 H 3.547431 4.473501 6.559668 3.922312 5.951146 48 H 4.651423 3.600141 4.846682 3.297556 5.194018 6 7 8 9 10 6 N 0.000000 7 N 2.277137 0.000000 8 N 4.828177 6.712323 0.000000 9 N 9.855092 12.100324 7.634339 0.000000 10 C 1.326804 1.359385 6.137638 10.910875 0.000000 11 C 2.214807 1.323634 5.807439 11.838994 2.083803 12 C 2.450647 3.604233 3.347434 10.046442 3.477544 13 C 3.222892 4.415462 2.987082 10.057309 4.231282 14 C 4.653170 5.843219 2.475353 10.055196 5.726253 15 C 5.709631 6.887657 3.149555 10.337299 6.731970 16 C 4.952814 6.495622 1.307300 8.895528 6.183388 17 C 6.431893 8.154432 2.311176 7.760281 7.711098 18 C 5.711765 7.657847 1.379085 6.862588 7.032742 19 C 8.912149 11.168731 6.481845 1.169470 10.023580 20 C 6.202296 8.333073 2.458499 5.399093 7.508931 21 C 7.252995 9.358683 3.740720 4.834517 8.527113 22 C 8.007715 10.188556 4.882353 3.513784 9.233922 23 C 7.850868 10.105451 5.090206 2.593211 9.034727 24 C 6.889848 9.163353 4.240620 3.515665 8.078437 25 C 6.003800 8.237433 2.856866 4.837095 7.267811 26 C 3.685861 4.155175 4.444730 11.411679 4.293700 27 C 3.988145 4.385906 5.218250 11.626578 4.390665 28 C 4.965919 4.791223 6.567028 12.954400 5.055248 29 C 5.613684 4.999196 7.233185 14.020325 5.594459 30 C 5.399400 4.786726 6.701758 13.852124 5.511885 31 C 4.495939 4.360032 5.370042 12.611609 4.890495 32 H 2.100602 2.148931 6.849373 10.902394 1.081524 33 H 3.241527 2.154743 6.165341 12.617302 3.146226 34 H 3.442399 5.352825 1.987585 8.230146 4.672592 35 H 5.090999 5.929164 3.324501 10.954807 6.046599 36 H 7.319272 9.023028 3.354702 7.714250 8.581189 37 H 7.669235 9.654596 4.089598 5.637755 8.933715 38 H 8.900949 11.044125 5.844604 3.494826 10.102353 39 H 7.052876 9.319530 4.876310 3.498447 8.163556 40 H 5.417924 7.622482 2.497068 5.651775 6.666651 41 H 3.874879 4.691618 4.974626 10.846398 4.379649 42 H 6.524675 5.673461 8.307633 15.032407 6.356934 43 H 6.186597 5.328374 7.456432 14.747154 6.222746 44 H 3.295613 3.923750 3.873521 10.810649 4.119916 45 H 2.621631 4.222782 2.749691 9.090626 3.827924 46 H 5.639967 7.053419 2.957425 9.600873 6.703092 47 H 6.669675 7.858990 3.453997 10.509858 7.730406 48 H 5.923658 6.793877 4.157584 11.297058 6.785292 11 12 13 14 15 11 C 0.000000 12 C 2.516906 0.000000 13 C 3.426582 1.551525 0.000000 14 C 4.722152 2.535874 1.563392 0.000000 15 C 5.863334 3.902839 2.551215 1.528191 0.000000 16 C 5.412973 2.921164 2.515920 1.500028 2.482304 17 C 7.133913 4.689556 4.795217 3.906684 4.692891 18 C 6.769573 4.325123 4.271434 3.664564 4.340616 19 C 10.834071 8.957208 8.963561 8.916429 9.230868 20 C 7.617421 5.323011 5.296808 4.925666 5.457478 21 C 8.660643 6.422853 6.574412 6.148498 6.736051 22 C 9.619813 7.505151 7.644187 7.346078 7.848742 23 C 9.664096 7.665650 7.664514 7.543935 7.909231 24 C 8.742651 6.773143 6.603917 6.590340 6.857934 25 C 7.680192 5.554474 5.335879 5.226309 5.555474 26 C 3.250207 2.518959 1.519352 2.534833 3.011305 27 C 3.857540 3.597086 2.532621 3.614132 3.657717 28 C 4.425514 4.733157 3.804805 4.763200 4.668273 29 C 4.512981 5.085281 4.348107 5.126181 5.137243 30 C 3.994646 4.386460 3.843919 4.431788 4.699203 31 C 3.327600 3.098230 2.555238 3.135920 3.671839 32 H 3.127907 4.466783 5.133513 6.646408 7.573313 33 H 1.081947 2.836053 3.679946 4.743425 5.888673 34 H 4.657478 2.647747 1.926160 2.488085 3.040416 35 H 4.692260 2.752083 2.164169 1.094111 2.150592 36 H 8.010669 5.632258 5.848147 4.942650 5.701487 37 H 8.871031 6.612112 6.883354 6.320710 7.007833 38 H 10.478152 8.393507 8.620200 8.280679 8.820638 39 H 9.015611 7.207367 6.931001 7.063534 7.207620 40 H 7.081090 5.012932 4.582092 4.593623 4.801184 41 H 4.324309 3.846995 2.730439 3.851974 3.783242 42 H 5.328935 6.132570 5.431564 6.177137 6.104763 43 H 4.514598 5.059606 4.691960 5.112023 5.429029 44 H 2.659381 1.092096 2.189727 2.698884 4.152606 45 H 3.295232 1.092587 2.173292 2.831431 4.219613 46 H 6.167842 4.200074 2.782706 2.165944 1.092513 47 H 6.771432 4.699965 3.506423 2.169569 1.092327 48 H 5.803486 4.235544 2.808796 2.170496 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429225 0.000000 18 C 2.226711 1.375367 0.000000 19 C 7.735010 6.605071 5.693131 0.000000 20 C 3.590560 2.532150 1.463565 4.229632 0.000000 21 C 4.723023 3.009664 2.498750 3.714452 1.404275 22 C 5.978029 4.390754 3.769263 2.450983 2.426084 23 C 6.327278 5.206362 4.269393 1.423746 2.805886 24 C 5.538428 4.951223 3.761222 2.450504 2.426320 25 C 4.154460 3.775681 2.485243 3.715293 1.403598 26 C 3.855458 6.218979 5.757852 10.344306 6.782582 27 C 4.874781 7.236346 6.580426 10.622625 7.420926 28 C 6.126987 8.523189 7.931327 11.968914 8.801680 29 C 6.571982 8.962384 8.562144 12.995352 9.580066 30 C 5.859612 8.169749 7.954131 12.778097 9.102264 31 C 4.514573 6.804067 6.594550 11.518586 7.763558 32 H 7.041013 8.471931 7.694319 10.098145 8.000638 33 H 5.550385 7.308116 7.123046 11.576118 8.120615 34 H 2.479257 4.241422 3.234882 7.162691 3.849114 35 H 2.114885 4.247374 4.326484 9.802189 5.695912 36 H 3.488029 1.080434 2.218846 6.599661 2.937373 37 H 4.833220 2.704310 2.725822 4.580244 2.163566 38 H 6.867423 5.047255 4.643075 2.674111 3.409239 39 H 6.179322 5.895585 4.631485 2.673629 3.409598 40 H 3.771857 4.055885 2.687106 4.590111 2.152131 41 H 4.902889 7.158834 6.323145 9.885884 6.980484 42 H 7.636638 10.029142 9.640145 14.021897 10.653570 43 H 6.501589 8.716182 8.644847 13.655301 9.865176 44 H 3.130278 4.772626 4.720600 9.698669 5.876671 45 H 2.627988 3.939198 3.505505 7.997803 4.401442 46 H 2.765248 4.817804 4.177298 8.531823 5.056689 47 H 2.706288 4.531750 4.402697 9.396542 5.566045 48 H 3.436504 5.724564 5.395982 10.207050 6.504627 21 22 23 24 25 21 C 0.000000 22 C 1.383556 0.000000 23 C 2.413064 1.404518 0.000000 24 C 2.788907 2.427880 1.403318 0.000000 25 C 2.414743 2.789206 2.413338 1.384932 0.000000 26 C 8.081374 9.131489 9.081313 7.950388 6.725358 27 C 8.778868 9.700753 9.454748 8.210539 7.107061 28 C 10.160047 11.085943 10.821636 9.559240 8.477325 29 C 10.898581 11.922636 11.786555 10.582191 9.421244 30 C 10.353570 11.473339 11.498030 10.389678 9.144159 31 C 8.992438 10.132465 10.212967 9.153705 7.878749 32 H 8.977965 9.547910 9.229705 8.278126 7.622354 33 H 9.147455 10.200724 10.348560 9.455755 8.313048 34 H 5.211336 6.099017 5.918012 4.761784 3.564723 35 H 6.809649 8.079254 8.406197 7.538365 6.160600 36 H 2.896900 4.224954 5.273140 5.301323 4.310534 37 H 1.085391 2.131391 3.391124 3.874202 3.403759 38 H 2.146022 1.084563 2.159465 3.410154 3.873754 39 H 3.873620 3.410401 2.158359 1.084724 2.147445 40 H 3.396798 3.873668 3.396950 2.142288 1.084488 41 H 8.358423 9.167040 8.788269 7.489364 6.485500 42 H 11.977605 12.992740 12.830907 11.607547 10.466795 43 H 11.066577 12.237584 12.347386 11.288161 10.011742 44 H 6.875360 8.051918 8.368173 7.573040 6.310370 45 H 5.426239 6.489982 6.704856 5.907912 4.718398 46 H 6.397115 7.380652 7.273238 6.130692 4.910147 47 H 6.736251 7.887499 8.062734 7.120222 5.822591 48 H 7.802529 8.900996 8.908386 7.801546 6.526472 26 27 28 29 30 26 C 0.000000 27 C 1.395854 0.000000 28 C 2.408104 1.386367 0.000000 29 C 2.828918 2.432061 1.386543 0.000000 30 C 2.446434 2.789288 2.382246 1.390964 0.000000 31 C 1.395428 2.379810 2.720241 2.394592 1.385368 32 H 5.193286 5.084884 5.674945 6.317187 6.398831 33 H 3.310272 4.105801 4.501425 4.264780 3.489896 34 H 3.188811 3.601828 4.987370 5.872484 5.630858 35 H 2.739991 4.008565 4.960308 5.022099 4.079546 36 H 7.264735 8.307732 9.587865 9.991564 9.150132 37 H 8.394215 9.228843 10.592805 11.216578 10.549140 38 H 10.121553 10.736455 12.122685 12.928220 12.431830 39 H 8.166054 8.243408 9.543725 10.661287 10.609279 40 H 5.879348 6.143656 7.496975 8.495181 8.312496 41 H 2.149291 1.082736 2.147792 3.406791 3.871902 42 H 3.912436 3.407858 2.149034 1.083727 2.164053 43 H 3.413210 3.872657 3.379954 2.164054 1.083920 44 H 2.863157 4.138547 5.105961 5.171154 4.216027 45 H 3.454248 4.432748 5.665534 6.125712 5.460187 46 H 3.362326 3.685293 4.790061 5.520748 5.312309 47 H 4.011338 4.710362 5.635222 5.984456 5.453140 48 H 2.671073 3.152263 3.915399 4.277397 3.932511 31 32 33 34 35 31 C 0.000000 32 H 5.865698 0.000000 33 H 2.932193 4.162259 0.000000 34 H 4.429203 5.310092 5.212588 0.000000 35 H 2.816067 7.046553 4.467850 3.498500 0.000000 36 H 7.787880 9.320376 8.159389 5.282747 5.187583 37 H 9.169494 9.459402 9.257883 5.760738 6.830140 38 H 11.076498 10.400992 11.038998 7.136635 8.952662 39 H 9.446335 8.252743 9.795017 5.018661 8.072979 40 H 7.102655 7.035785 7.726957 2.715696 5.609486 41 H 3.369392 4.918462 4.787049 3.163560 4.492467 42 H 3.388624 7.000441 5.027961 6.926112 6.027695 43 H 2.136840 7.131569 3.790275 6.552489 4.559300 44 H 2.942484 5.168932 2.564047 3.571946 2.467341 45 H 4.145825 4.696503 3.731795 2.441331 3.213024 46 H 4.320495 7.432095 6.370191 2.601113 3.060851 47 H 4.470431 8.592185 6.713298 3.870536 2.509464 48 H 3.143656 7.633050 5.735458 3.691122 2.477481 36 37 38 39 40 36 H 0.000000 37 H 2.231256 0.000000 38 H 4.670491 2.455280 0.000000 39 H 6.324052 4.958895 4.305629 0.000000 40 H 4.796499 4.300649 4.958224 2.472394 0.000000 41 H 8.235105 8.919384 10.225529 7.417614 5.471600 42 H 11.053785 12.299048 14.002992 11.648004 9.522562 43 H 9.643292 11.177358 13.163010 11.561928 9.226104 44 H 5.635209 6.900926 8.876279 8.096295 5.853523 45 H 4.835592 5.618051 7.352200 6.425514 4.327832 46 H 5.839906 6.825860 8.397550 6.368214 4.056652 47 H 5.436961 6.906966 8.802354 7.552344 5.197918 48 H 6.730548 8.080086 9.885479 8.071200 5.699863 41 42 43 44 45 41 H 0.000000 42 H 4.291204 0.000000 43 H 4.955361 2.522319 0.000000 44 H 4.604147 6.178256 4.680428 0.000000 45 H 4.476723 7.182737 6.132149 1.771576 0.000000 46 H 3.493190 6.481666 6.159330 4.691289 4.376606 47 H 4.857980 6.901818 6.053171 4.801151 4.909350 48 H 3.474100 5.178236 4.658240 4.418481 4.783088 46 47 48 46 H 0.000000 47 H 1.772917 0.000000 48 H 1.772177 1.770030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404145 0.0697570 0.0645165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.4093963024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= 0.019705 -0.005619 0.002582 Rot= 1.000000 0.000081 0.000169 -0.000485 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1103 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3164 2677. Error on total polarization charges = 0.01028 SCF Done: E(RM06L) = -1795.28993224 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000128918 -0.000005013 -0.000037313 2 9 0.000008799 0.000332321 0.000197916 3 9 -0.000275402 0.000142435 0.000182638 4 8 -0.000096132 0.000223072 0.000416298 5 7 -0.000182962 -0.000337549 0.000162385 6 7 -0.000098999 -0.000021609 -0.000435678 7 7 -0.000182149 -0.000304687 0.000062756 8 7 -0.000037069 -0.000025582 -0.000049498 9 7 -0.000043409 0.000220509 -0.000216753 10 6 0.000168557 0.000097477 0.000136263 11 6 -0.000090246 -0.000045740 -0.000074662 12 6 -0.000074384 0.000235339 0.000004025 13 6 0.000432494 0.000013204 0.000080994 14 6 0.000236931 0.000136418 -0.000228807 15 6 -0.000066423 -0.000034830 -0.000090709 16 6 -0.000250060 0.000105981 0.000186597 17 6 0.000019919 -0.000033318 0.000154177 18 6 -0.000059409 -0.000050641 -0.000050929 19 6 -0.000166428 -0.000237992 0.000218214 20 6 -0.000043403 0.000018269 -0.000015207 21 6 0.000031518 -0.000058476 0.000153763 22 6 -0.000125095 0.000100328 -0.000035414 23 6 0.000255136 0.000033561 -0.000085861 24 6 -0.000094084 0.000087953 -0.000072156 25 6 0.000116593 -0.000078793 -0.000006691 26 6 -0.000201181 -0.000100386 -0.000250468 27 6 0.000092527 -0.000049892 0.000107369 28 6 0.000289094 -0.000085592 -0.000320551 29 6 -0.000045165 0.000034469 0.000063261 30 6 0.000042546 -0.000023333 0.000027073 31 6 0.000243661 -0.000128612 -0.000079350 32 1 0.000015656 -0.000026256 -0.000019085 33 1 0.000010171 -0.000065288 -0.000071018 34 1 0.000045473 -0.000028410 0.000038976 35 1 -0.000068095 0.000045652 -0.000049549 36 1 -0.000014352 0.000023391 0.000022188 37 1 0.000024093 -0.000018087 0.000028550 38 1 -0.000017042 0.000008250 0.000070287 39 1 0.000058045 0.000001386 -0.000037193 40 1 0.000036591 -0.000010924 -0.000033211 41 1 -0.000094813 0.000145940 -0.000141814 42 1 -0.000013674 -0.000022120 -0.000005662 43 1 -0.000019489 0.000006409 0.000002304 44 1 -0.000056757 -0.000210574 0.000122028 45 1 0.000017404 -0.000075688 -0.000073926 46 1 0.000087500 0.000013338 0.000036783 47 1 0.000056620 0.000018883 0.000002415 48 1 -0.000002023 0.000034801 0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435678 RMS 0.000135704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195056 RMS 0.000153245 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 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 199 200 201 202 203 DE= 2.55D-05 DEPred=-1.32D-05 R=-1.94D+00 Trust test=-1.94D+00 RLast= 8.45D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00200 0.00248 0.00370 0.00465 Eigenvalues --- 0.00588 0.00793 0.01149 0.01254 0.01519 Eigenvalues --- 0.01716 0.01816 0.01846 0.02015 0.02020 Eigenvalues --- 0.02048 0.02108 0.02122 0.02132 0.02158 Eigenvalues --- 0.02165 0.02175 0.02190 0.02208 0.02212 Eigenvalues --- 0.02221 0.02229 0.02241 0.02246 0.02257 Eigenvalues --- 0.02296 0.02422 0.02433 0.02581 0.02663 Eigenvalues --- 0.03181 0.04422 0.04820 0.04990 0.05097 Eigenvalues --- 0.05539 0.05614 0.05667 0.05816 0.05985 Eigenvalues --- 0.06828 0.07116 0.08833 0.09611 0.12409 Eigenvalues --- 0.13621 0.15134 0.15517 0.15812 0.15928 Eigenvalues --- 0.15985 0.15994 0.15999 0.16001 0.16002 Eigenvalues --- 0.16006 0.16009 0.16040 0.16211 0.17725 Eigenvalues --- 0.18506 0.19192 0.19460 0.20755 0.21102 Eigenvalues --- 0.21755 0.22177 0.22651 0.22799 0.23595 Eigenvalues --- 0.23669 0.23717 0.24511 0.24559 0.24865 Eigenvalues --- 0.24965 0.25136 0.25370 0.25438 0.26743 Eigenvalues --- 0.27570 0.28773 0.29547 0.29549 0.30280 Eigenvalues --- 0.32019 0.33073 0.33578 0.34075 0.34468 Eigenvalues --- 0.34474 0.34553 0.34689 0.35052 0.35195 Eigenvalues --- 0.35398 0.35441 0.35450 0.35487 0.35546 Eigenvalues --- 0.35597 0.35754 0.35948 0.36233 0.36687 Eigenvalues --- 0.37504 0.38836 0.41406 0.41961 0.42272 Eigenvalues --- 0.42733 0.43497 0.44447 0.44847 0.45268 Eigenvalues --- 0.45375 0.46562 0.46776 0.46971 0.47225 Eigenvalues --- 0.47988 0.48353 0.48748 0.49540 0.50670 Eigenvalues --- 0.51809 0.52508 0.54284 0.55767 0.58051 Eigenvalues --- 0.61344 0.63603 1.27715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 RFO step: Lambda=-3.37435871D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 10 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32959 0.03217 0.18400 0.45423 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04641924 RMS(Int)= 0.00056071 Iteration 2 RMS(Cart)= 0.00116689 RMS(Int)= 0.00002813 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29302 -0.00005 -0.00131 -0.00055 -0.00185 3.29116 R2 3.23512 0.00009 0.00046 0.00031 0.00077 3.23588 R3 2.56943 0.00020 0.00089 0.00104 0.00193 2.57136 R4 2.54898 -0.00035 -0.00061 -0.00110 -0.00171 2.54727 R5 2.66607 -0.00007 0.00004 -0.00132 -0.00128 2.66479 R6 1.84148 0.00004 0.00031 -0.00023 0.00008 1.84156 R7 2.56806 -0.00012 -0.00055 -0.00139 -0.00191 2.56615 R8 2.54941 -0.00018 0.00022 -0.00008 0.00018 2.54959 R9 2.73454 -0.00068 -0.00131 -0.00226 -0.00358 2.73096 R10 2.50730 -0.00007 0.00013 0.00013 0.00024 2.50753 R11 2.56887 -0.00002 -0.00005 0.00053 0.00043 2.56930 R12 2.50131 -0.00013 -0.00065 0.00044 -0.00021 2.50110 R13 2.47044 -0.00009 0.00017 0.00006 0.00024 2.47068 R14 2.60609 -0.00001 -0.00013 0.00003 -0.00010 2.60600 R15 2.20998 -0.00026 -0.00028 -0.00058 -0.00087 2.20911 R16 2.04378 0.00001 0.00006 -0.00016 -0.00010 2.04368 R17 2.04458 -0.00000 -0.00023 0.00043 0.00020 2.04478 R18 2.93196 -0.00069 -0.00032 -0.00083 -0.00115 2.93081 R19 2.06376 -0.00006 -0.00013 -0.00134 -0.00147 2.06229 R20 2.06469 -0.00004 0.00003 -0.00056 -0.00053 2.06416 R21 2.95438 -0.00020 0.00018 -0.00140 -0.00122 2.95316 R22 2.87116 0.00029 0.00019 -0.00029 -0.00010 2.87106 R23 2.88786 0.00001 -0.00029 -0.00020 -0.00048 2.88738 R24 2.83464 0.00018 0.00036 0.00004 0.00040 2.83504 R25 2.06757 0.00009 0.00073 0.00080 0.00154 2.06911 R26 2.06455 0.00007 0.00020 0.00008 0.00028 2.06483 R27 2.06420 -0.00006 -0.00007 -0.00011 -0.00018 2.06401 R28 2.06557 0.00001 -0.00015 0.00002 -0.00013 2.06544 R29 2.59907 -0.00001 0.00015 -0.00018 -0.00003 2.59904 R30 2.04173 0.00002 0.00003 -0.00005 -0.00001 2.04171 R31 2.76574 -0.00004 -0.00013 0.00040 0.00027 2.76601 R32 2.69049 -0.00013 -0.00021 -0.00013 -0.00034 2.69015 R33 2.65369 0.00010 0.00004 0.00005 0.00010 2.65379 R34 2.65242 0.00010 -0.00005 -0.00001 -0.00006 2.65235 R35 2.61454 -0.00015 -0.00016 -0.00014 -0.00031 2.61424 R36 2.05109 -0.00001 0.00004 -0.00009 -0.00005 2.05104 R37 2.65415 0.00009 0.00005 -0.00003 0.00002 2.65417 R38 2.04953 0.00007 0.00021 0.00002 0.00022 2.04975 R39 2.65189 0.00004 -0.00011 -0.00002 -0.00012 2.65177 R40 2.61714 -0.00014 -0.00011 -0.00014 -0.00025 2.61689 R41 2.04983 0.00006 0.00011 0.00003 0.00013 2.04997 R42 2.04939 0.00004 0.00010 -0.00006 0.00005 2.04943 R43 2.63778 0.00010 -0.00003 0.00004 0.00001 2.63779 R44 2.63698 -0.00008 -0.00041 -0.00024 -0.00065 2.63633 R45 2.61985 0.00014 0.00029 0.00003 0.00032 2.62017 R46 2.04607 -0.00021 -0.00036 -0.00023 -0.00059 2.04548 R47 2.62019 -0.00004 -0.00014 0.00020 0.00006 2.62025 R48 2.62854 -0.00010 0.00004 -0.00047 -0.00042 2.62812 R49 2.04795 -0.00000 -0.00005 0.00005 0.00000 2.04795 R50 2.61797 -0.00007 -0.00036 0.00001 -0.00035 2.61762 R51 2.04831 0.00001 0.00008 0.00001 0.00008 2.04839 A1 1.55969 0.00008 0.00027 0.00001 0.00028 1.55997 A2 1.85466 0.00009 0.00038 -0.00281 -0.00243 1.85223 A3 1.91536 0.00009 -0.00009 0.00093 0.00072 1.91608 A4 2.12355 0.00017 0.00308 0.00021 0.00302 2.12656 A5 2.23956 -0.00027 -0.00518 -0.00362 -0.00905 2.23051 A6 1.77489 0.00005 0.00015 -0.00032 -0.00010 1.77479 A7 1.77856 0.00016 0.00018 -0.00040 -0.00023 1.77833 A8 1.95375 0.00007 0.00019 0.00002 0.00022 1.95397 A9 2.02325 -0.00018 -0.00029 0.00019 -0.00011 2.02314 A10 2.11360 0.00008 0.00009 -0.00005 0.00004 2.11364 A11 2.14628 0.00011 0.00021 -0.00014 0.00008 2.14635 A12 1.93267 -0.00011 0.00002 -0.00044 -0.00036 1.93231 A13 2.13529 0.00004 -0.00102 -0.00007 -0.00112 2.13417 A14 2.21507 0.00007 0.00105 0.00041 0.00142 2.21650 A15 1.97103 -0.00120 -0.00037 -0.00743 -0.00780 1.96323 A16 1.87544 0.00042 -0.00170 0.00254 0.00084 1.87628 A17 1.88440 0.00050 0.00384 0.00272 0.00654 1.89094 A18 1.93118 0.00027 0.00287 0.00223 0.00511 1.93628 A19 1.90816 0.00021 -0.00383 -0.00057 -0.00439 1.90378 A20 1.89140 -0.00017 -0.00075 0.00083 0.00008 1.89148 A21 1.91809 -0.00018 -0.00250 -0.00250 -0.00500 1.91309 A22 1.92586 0.00005 0.00156 -0.00036 0.00120 1.92706 A23 1.86312 0.00027 0.00164 0.00001 0.00166 1.86478 A24 1.90237 0.00005 -0.00146 0.00212 0.00066 1.90302 A25 1.92370 -0.00014 0.00518 0.00104 0.00623 1.92993 A26 1.93062 -0.00006 -0.00435 -0.00040 -0.00476 1.92586 A27 1.94107 -0.00016 0.00049 -0.00203 -0.00153 1.93954 A28 1.92700 -0.00009 -0.00069 -0.00267 -0.00336 1.92364 A29 1.88041 0.00009 -0.00214 0.00127 -0.00087 1.87954 A30 1.92180 0.00024 0.00054 0.00270 0.00323 1.92503 A31 1.90364 0.00001 0.00092 0.00137 0.00229 1.90593 A32 1.88856 -0.00009 0.00086 -0.00060 0.00025 1.88881 A33 1.92634 -0.00009 -0.00027 -0.00148 -0.00175 1.92459 A34 1.93156 0.00004 0.00034 0.00105 0.00139 1.93295 A35 1.93209 -0.00004 -0.00043 -0.00087 -0.00130 1.93079 A36 1.89330 0.00003 0.00002 0.00064 0.00067 1.89397 A37 1.89122 0.00004 0.00002 -0.00012 -0.00010 1.89112 A38 1.88811 0.00002 0.00032 0.00083 0.00116 1.88926 A39 1.98753 -0.00007 0.00003 0.00008 0.00009 1.98762 A40 2.13903 0.00022 0.00290 0.00095 0.00382 2.14285 A41 2.15657 -0.00015 -0.00290 -0.00092 -0.00385 2.15272 A42 1.93264 -0.00012 -0.00031 -0.00005 -0.00036 1.93228 A43 2.10154 0.00005 -0.00039 -0.00011 -0.00050 2.10104 A44 2.24887 0.00008 0.00071 0.00024 0.00094 2.24981 A45 1.99114 0.00004 -0.00018 -0.00009 -0.00027 1.99087 A46 2.08924 -0.00014 -0.00055 0.00014 -0.00042 2.08881 A47 2.20274 0.00010 0.00076 0.00003 0.00077 2.20350 A48 2.11545 0.00005 0.00047 -0.00029 0.00018 2.11563 A49 2.09723 -0.00010 -0.00042 0.00041 -0.00001 2.09722 A50 2.07050 0.00005 -0.00005 -0.00011 -0.00017 2.07034 A51 2.11135 -0.00003 -0.00004 0.00012 0.00008 2.11143 A52 2.09696 0.00005 0.00022 0.00003 0.00026 2.09722 A53 2.07483 -0.00002 -0.00019 -0.00017 -0.00036 2.07447 A54 2.09224 -0.00003 0.00013 -0.00002 0.00010 2.09235 A55 2.09993 0.00000 0.00009 0.00022 0.00031 2.10024 A56 2.09101 0.00003 -0.00022 -0.00020 -0.00042 2.09059 A57 2.09668 -0.00011 -0.00007 -0.00045 -0.00051 2.09617 A58 2.09747 0.00004 0.00022 0.00053 0.00075 2.09823 A59 2.08903 0.00007 -0.00015 -0.00009 -0.00024 2.08879 A60 2.09242 -0.00002 0.00009 0.00013 0.00021 2.09264 A61 2.09075 0.00003 -0.00009 -0.00014 -0.00023 2.09051 A62 2.10001 -0.00001 0.00000 0.00002 0.00002 2.10003 A63 2.11081 -0.00003 0.00003 -0.00002 0.00001 2.11083 A64 2.08052 0.00005 0.00010 0.00031 0.00042 2.08094 A65 2.09182 -0.00001 -0.00013 -0.00028 -0.00042 2.09141 A66 2.10437 0.00048 0.00062 0.00075 0.00137 2.10574 A67 2.13671 -0.00039 -0.00031 -0.00049 -0.00080 2.13591 A68 2.04183 -0.00010 -0.00029 -0.00034 -0.00063 2.04119 A69 2.09242 -0.00002 -0.00009 0.00022 0.00013 2.09255 A70 2.08958 0.00009 0.00046 0.00056 0.00102 2.09060 A71 2.10118 -0.00008 -0.00037 -0.00078 -0.00116 2.10003 A72 2.06875 0.00004 -0.00001 0.00038 0.00037 2.06912 A73 2.07494 -0.00003 -0.00013 -0.00009 -0.00023 2.07472 A74 2.13949 -0.00001 0.00014 -0.00029 -0.00014 2.13935 A75 2.06153 -0.00000 -0.00016 0.00022 0.00005 2.06158 A76 2.10161 -0.00000 0.00020 -0.00049 -0.00029 2.10133 A77 2.12004 0.00001 -0.00004 0.00027 0.00023 2.12027 A78 2.08038 0.00001 -0.00017 -0.00020 -0.00037 2.08001 A79 2.11977 0.00000 0.00011 0.00037 0.00048 2.12025 A80 2.08302 -0.00002 0.00006 -0.00017 -0.00012 2.08291 A81 2.07753 -0.00003 -0.00045 0.00059 0.00014 2.07767 A82 2.05472 -0.00009 -0.00018 -0.00103 -0.00121 2.05351 A83 2.15071 0.00011 0.00057 0.00037 0.00094 2.15164 A84 3.13900 0.00023 0.00237 -0.00276 -0.00038 3.13862 A85 3.14524 -0.00023 -0.00180 -0.00177 -0.00357 3.14167 D1 -0.00045 0.00003 0.00008 -0.00294 -0.00286 -0.00331 D2 3.13036 0.00012 0.00324 0.00819 0.01146 -3.14137 D3 0.00481 -0.00000 -0.00016 0.00410 0.00395 0.00876 D4 -3.12018 -0.00006 -0.00103 -0.00069 -0.00172 -3.12190 D5 1.24059 0.00002 0.00546 -0.01366 -0.00820 1.23239 D6 -0.85778 0.00004 0.00787 -0.01445 -0.00658 -0.86436 D7 -2.95651 -0.00009 0.01125 -0.01377 -0.00252 -2.95903 D8 0.00759 0.00010 0.00246 0.00392 0.00640 0.01399 D9 3.05310 -0.00008 -0.01675 -0.02134 -0.03820 3.01490 D10 -0.01001 -0.00006 -0.00251 -0.00369 -0.00621 -0.01622 D11 -3.13398 -0.00013 -0.00516 0.00207 -0.00309 -3.13707 D12 -3.04735 0.00009 0.01749 0.02343 0.04087 -3.00648 D13 0.11186 0.00003 0.01483 0.02919 0.04399 0.15585 D14 -1.37653 0.00011 0.03374 -0.00357 0.03017 -1.34636 D15 2.77207 0.00024 0.03155 -0.00341 0.02813 2.80020 D16 0.73533 -0.00004 0.03135 -0.00711 0.02421 0.75953 D17 1.64973 -0.00007 0.01128 -0.03357 -0.02226 1.62746 D18 -0.48487 0.00006 0.00909 -0.03341 -0.02430 -0.50916 D19 -2.52161 -0.00022 0.00888 -0.03711 -0.02822 -2.54983 D20 -0.00308 -0.00010 -0.00175 -0.00310 -0.00487 -0.00795 D21 3.12718 0.00001 -0.00092 -0.00325 -0.00417 3.12301 D22 -0.00260 0.00006 0.00033 0.00102 0.00137 -0.00123 D23 -3.13263 -0.00004 -0.00051 0.00117 0.00066 -3.13197 D24 0.00742 0.00000 0.00131 0.00162 0.00293 0.01035 D25 3.13039 0.00007 0.00410 -0.00447 -0.00040 3.12999 D26 -0.00408 -0.00006 0.00003 0.00089 0.00092 -0.00316 D27 -3.13476 -0.00014 -0.00319 -0.01038 -0.01355 3.13488 D28 0.00798 0.00006 -0.00016 0.00239 0.00224 0.01022 D29 3.13728 0.00015 0.00294 0.00912 0.01206 -3.13384 D30 1.18814 0.00019 0.02984 0.00450 0.03436 1.22250 D31 -2.98250 0.00018 0.02931 0.00384 0.03316 -2.94934 D32 -0.86057 0.00006 0.02625 0.00537 0.03163 -0.82894 D33 -2.99199 0.00010 0.02945 0.00426 0.03370 -2.95829 D34 -0.87945 0.00009 0.02892 0.00360 0.03251 -0.84694 D35 1.24248 -0.00004 0.02585 0.00512 0.03098 1.27346 D36 -0.91016 0.00019 0.02788 0.00630 0.03416 -0.87600 D37 1.20238 0.00018 0.02735 0.00563 0.03297 1.23535 D38 -2.95887 0.00006 0.02428 0.00716 0.03143 -2.92744 D39 -1.00698 -0.00013 0.00173 0.01337 0.01510 -0.99188 D40 1.13184 -0.00001 0.00227 0.01355 0.01582 1.14766 D41 -3.09234 -0.00011 0.00166 0.01208 0.01374 -3.07860 D42 -3.11477 0.00002 0.00477 0.01534 0.02010 -3.09467 D43 -0.97595 0.00015 0.00531 0.01551 0.02082 -0.95513 D44 1.08305 0.00005 0.00470 0.01405 0.01874 1.10179 D45 1.05069 0.00019 0.00203 0.01292 0.01495 1.06564 D46 -3.09367 0.00032 0.00257 0.01310 0.01567 -3.07800 D47 -1.03467 0.00022 0.00196 0.01163 0.01359 -1.02108 D48 0.00436 0.00025 0.01400 0.01877 0.03277 0.03713 D49 -3.11120 0.00037 0.01295 0.02292 0.03587 -3.07533 D50 2.08681 0.00011 0.01485 0.01635 0.03120 2.11801 D51 -1.02875 0.00024 0.01380 0.02050 0.03431 -0.99445 D52 -2.09131 0.00005 0.01357 0.01942 0.03300 -2.05832 D53 1.07631 0.00017 0.01253 0.02357 0.03610 1.11241 D54 1.02429 -0.00005 0.00001 -0.00242 -0.00241 1.02188 D55 3.12036 -0.00004 0.00008 -0.00190 -0.00182 3.11854 D56 -1.06952 -0.00002 0.00043 -0.00074 -0.00031 -1.06983 D57 -1.11753 0.00001 0.00017 0.00049 0.00066 -1.11686 D58 0.97854 0.00002 0.00025 0.00101 0.00126 0.97980 D59 3.07185 0.00004 0.00060 0.00217 0.00276 3.07461 D60 3.09576 -0.00003 -0.00175 -0.00122 -0.00297 3.09279 D61 -1.09136 -0.00002 -0.00167 -0.00070 -0.00237 -1.09374 D62 1.00195 -0.00000 -0.00133 0.00046 -0.00087 1.00108 D63 2.28919 0.00001 -0.01755 -0.00239 -0.01993 2.26926 D64 -0.86425 0.00011 -0.01407 0.00984 -0.00423 -0.86847 D65 -1.84393 -0.00009 -0.01703 -0.00493 -0.02195 -1.86588 D66 1.28582 -0.00000 -0.01354 0.00730 -0.00625 1.27958 D67 0.23520 0.00000 -0.01508 -0.00206 -0.01713 0.21806 D68 -2.91823 0.00009 -0.01160 0.01017 -0.00143 -2.91966 D69 -0.00821 -0.00003 0.00021 -0.00457 -0.00436 -0.01257 D70 -3.13658 -0.00013 -0.00311 -0.01181 -0.01492 3.13168 D71 3.11500 0.00004 0.00117 0.00073 0.00190 3.11690 D72 -0.01337 -0.00006 -0.00216 -0.00651 -0.00867 -0.02203 D73 3.01005 -0.00009 0.00234 -0.00539 -0.00305 3.00700 D74 -0.13520 -0.00002 0.00415 -0.00017 0.00398 -0.13122 D75 -0.14544 0.00001 0.00583 0.00222 0.00805 -0.13739 D76 2.99249 0.00008 0.00764 0.00744 0.01509 3.00758 D77 3.13271 0.00008 0.00306 0.00720 0.01026 -3.14022 D78 -0.01911 0.00005 0.00290 0.00566 0.00857 -0.01055 D79 -0.00529 0.00002 0.00127 0.00206 0.00333 -0.00196 D80 3.12608 -0.00002 0.00112 0.00052 0.00164 3.12772 D81 -3.13406 -0.00008 -0.00293 -0.00710 -0.01003 3.13910 D82 0.00013 -0.00005 -0.00240 -0.00518 -0.00758 -0.00745 D83 0.00397 -0.00002 -0.00117 -0.00201 -0.00318 0.00080 D84 3.13815 0.00002 -0.00063 -0.00009 -0.00073 3.13743 D85 0.00296 -0.00001 -0.00044 -0.00045 -0.00089 0.00207 D86 3.13992 -0.00002 -0.00051 -0.00148 -0.00199 3.13793 D87 -3.12853 0.00002 -0.00029 0.00107 0.00078 -3.12776 D88 0.00843 0.00001 -0.00036 0.00004 -0.00033 0.00810 D89 3.14087 -0.00001 -0.00061 -0.00198 -0.00260 3.13828 D90 0.00075 -0.00000 -0.00052 -0.00124 -0.00176 -0.00101 D91 0.00389 0.00000 -0.00054 -0.00096 -0.00150 0.00238 D92 -3.13623 0.00001 -0.00045 -0.00022 -0.00067 -3.13690 D93 3.14102 0.00001 0.00072 0.00203 0.00275 -3.13941 D94 0.00216 -0.00001 0.00036 0.00073 0.00109 0.00325 D95 -0.00204 0.00000 0.00062 0.00129 0.00191 -0.00013 D96 -3.14091 -0.00001 0.00027 -0.00002 0.00025 -3.14066 D97 -0.00036 0.00001 0.00023 0.00036 0.00059 0.00023 D98 -3.13449 -0.00002 -0.00031 -0.00158 -0.00188 -3.13638 D99 3.13849 0.00002 0.00059 0.00167 0.00225 3.14074 D100 0.00435 -0.00001 0.00005 -0.00027 -0.00021 0.00414 D101 -3.12138 0.00003 -0.00160 0.00039 -0.00121 -3.12258 D102 0.01823 0.00005 -0.00212 0.00035 -0.00176 0.01647 D103 -0.00444 -0.00009 -0.00061 -0.00355 -0.00415 -0.00859 D104 3.13516 -0.00007 -0.00112 -0.00358 -0.00471 3.13046 D105 0.00262 0.00015 0.00478 0.00267 0.00745 0.01007 D106 3.12064 -0.00003 0.00218 -0.00083 0.00135 3.12199 D107 -3.11382 0.00026 0.00376 0.00667 0.01042 -3.10340 D108 0.00420 0.00008 0.00115 0.00317 0.00431 0.00851 D109 -3.14073 0.00001 -0.00060 0.00021 -0.00039 -3.14112 D110 0.00126 0.00003 -0.00050 0.00149 0.00099 0.00225 D111 0.00286 -0.00001 -0.00008 0.00025 0.00017 0.00303 D112 -3.13833 0.00002 0.00002 0.00153 0.00155 -3.13678 D113 -3.13875 0.00006 0.00120 0.00247 0.00367 -3.13508 D114 -0.00080 0.00002 0.00088 0.00143 0.00231 0.00151 D115 0.00244 0.00004 0.00111 0.00118 0.00229 0.00473 D116 3.14039 -0.00001 0.00078 0.00015 0.00093 3.14132 D117 -0.00274 -0.00005 -0.00057 -0.00163 -0.00220 -0.00494 D118 3.13428 -0.00008 -0.00138 -0.00249 -0.00387 3.13041 D119 -3.14065 -0.00000 -0.00025 -0.00058 -0.00083 -3.14148 D120 -0.00363 -0.00004 -0.00105 -0.00145 -0.00250 -0.00613 D121 3.11772 -0.00019 -0.00314 -0.00401 -0.00714 3.11058 D122 -0.00059 -0.00001 -0.00056 -0.00057 -0.00113 -0.00172 D123 -0.01940 -0.00015 -0.00235 -0.00316 -0.00551 -0.02491 D124 -3.13771 0.00002 0.00023 0.00027 0.00050 -3.13721 Item Value Threshold Converged? Maximum Force 0.001195 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.271941 0.000006 NO RMS Displacement 0.046545 0.000004 NO Predicted change in Energy=-1.156654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.895238 8.113463 6.730269 2 9 0 -1.775169 10.986542 3.020763 3 9 0 2.379520 9.335953 -0.056919 4 8 0 1.179262 8.320550 4.471059 5 7 0 1.083705 11.273428 4.969732 6 7 0 2.374101 11.039297 5.321995 7 7 0 2.208797 12.935901 4.072226 8 7 0 -0.472217 7.294205 6.520323 9 7 0 3.563755 4.008891 12.103674 10 6 0 2.996643 12.068601 4.761890 11 6 0 1.010737 12.393504 4.221132 12 6 0 0.035469 10.313968 5.232657 13 6 0 0.049976 9.130175 4.230776 14 6 0 -1.262649 8.299949 4.403738 15 6 0 -1.268335 7.080499 3.483144 16 6 0 -1.421797 7.873530 5.833269 17 6 0 -2.162759 7.380533 8.093518 18 6 0 -0.868526 7.011139 7.810496 19 6 0 2.808814 4.518465 11.370881 20 6 0 0.069560 6.368890 8.732426 21 6 0 -0.240202 6.210775 10.093007 22 6 0 0.650826 5.604435 10.960302 23 6 0 1.886730 5.139479 10.481702 24 6 0 2.208401 5.292763 9.124442 25 6 0 1.307545 5.900173 8.265852 26 6 0 0.168799 9.639339 2.804274 27 6 0 1.234514 9.244068 1.994070 28 6 0 1.339870 9.736060 0.702045 29 6 0 0.420070 10.622993 0.163616 30 6 0 -0.642068 11.031542 0.963061 31 6 0 -0.744988 10.538021 2.253247 32 1 0 4.065042 12.199562 4.866550 33 1 0 0.072916 12.769935 3.834312 34 1 0 1.011980 7.866936 5.317184 35 1 0 -2.104380 8.950564 4.144803 36 1 0 -2.719213 7.254315 9.010987 37 1 0 -1.185034 6.575585 10.483161 38 1 0 0.402278 5.490749 12.009983 39 1 0 3.162149 4.933457 8.752900 40 1 0 1.555301 6.013682 7.216138 41 1 0 1.976304 8.556210 2.379084 42 1 0 0.536927 10.985522 -0.850969 43 1 0 -1.386731 11.731072 0.600969 44 1 0 -0.915627 10.847589 5.192157 45 1 0 0.170078 9.926561 6.245045 46 1 0 -0.406076 6.443239 3.693648 47 1 0 -2.177482 6.492214 3.625755 48 1 0 -1.220938 7.388688 2.435581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823854 0.000000 3 F 8.682366 5.427524 0.000000 4 O 4.663524 4.235508 4.793146 0.000000 5 N 5.377439 3.471878 5.540773 2.996213 0.000000 6 N 6.189481 4.744985 5.642174 3.089226 1.357950 7 N 7.508147 4.558241 5.480749 4.745575 2.198902 8 N 2.566377 5.251471 7.453942 2.824933 4.545265 9 N 9.350913 12.636890 13.328917 9.084769 10.479374 10 C 7.364231 5.193512 5.573968 4.175565 2.082026 11 C 6.314362 3.343905 5.433591 4.084094 1.349184 12 C 3.959053 2.936535 5.867768 2.421159 1.445162 13 C 3.994428 2.870781 4.884000 1.410147 2.491623 14 C 2.848309 3.064812 5.851168 2.442926 3.829791 15 C 3.775930 3.965835 5.561112 2.916236 5.032165 16 C 1.741609 4.210214 7.161216 2.970009 4.310747 17 C 1.712356 6.235894 9.533394 5.017464 5.954175 18 C 2.547463 6.290260 8.823309 4.130354 5.481628 19 C 8.185078 11.514052 12.409154 8.044802 9.464684 20 C 3.980225 7.572901 9.559915 4.816603 6.264251 21 C 4.688011 8.670681 10.938495 6.170277 7.323328 22 C 6.063247 9.893877 11.759752 7.054559 8.259043 23 C 6.766464 10.161852 11.354108 6.837218 8.285649 24 C 6.303614 9.248937 10.033646 5.646290 7.368508 25 C 4.991998 7.930020 9.067648 4.502792 6.307644 26 C 5.208652 2.375044 3.628465 2.353383 2.862954 27 C 6.384724 3.626086 2.350753 2.644128 3.604942 28 C 7.543769 4.079661 1.347955 4.029260 4.543377 29 C 7.772383 3.621399 2.354688 4.942841 4.895123 30 C 6.844899 2.349485 3.611839 4.792992 4.369234 31 C 5.526824 1.360707 4.067479 3.679484 3.356222 32 H 8.283426 6.243909 5.939847 4.850863 3.123578 33 H 6.235322 2.694025 5.679291 4.628875 2.133169 34 H 4.162203 4.772178 5.736651 0.974513 3.424916 35 H 2.830341 2.348840 6.156976 3.359414 4.029899 36 H 2.443521 7.120640 10.609299 6.078315 6.851802 37 H 4.401598 8.688623 11.463811 6.691798 7.590441 38 H 6.754821 10.758767 12.818159 8.089922 9.136128 39 H 7.134102 9.688877 9.879645 5.808477 7.669910 40 H 4.944942 7.309072 8.038294 3.605344 5.738786 41 H 6.546812 4.515729 2.589343 2.251038 3.858946 42 H 8.803615 4.509556 2.597449 5.986539 5.853410 43 H 7.275370 2.561369 4.511548 5.761387 5.039700 44 H 3.709460 2.339460 6.379330 3.360724 2.056244 45 H 3.594291 3.911974 6.704118 2.597065 2.067653 46 H 4.266924 4.792577 5.494916 2.577200 5.213306 47 H 3.575140 4.552675 6.512696 3.914726 5.941516 48 H 4.666146 3.687026 4.792463 3.282148 5.179238 6 7 8 9 10 6 N 0.000000 7 N 2.277357 0.000000 8 N 4.854197 6.708931 0.000000 9 N 9.840379 12.084353 7.632573 0.000000 10 C 1.326930 1.359613 6.157916 10.917067 0.000000 11 C 2.214619 1.323524 5.786906 11.787880 2.083700 12 C 2.450160 3.597845 3.321866 9.970641 3.474034 13 C 3.199541 4.378265 2.980855 10.027797 4.195149 14 C 4.644693 5.801111 2.473102 10.049695 5.698472 15 C 5.685138 6.835437 3.147051 10.348788 6.686284 16 C 4.969137 6.473801 1.307426 8.894332 6.186202 17 C 6.453758 8.132860 2.310915 7.761590 7.726394 18 C 5.738756 7.651626 1.379034 6.862214 7.057723 19 C 8.905013 11.157223 6.480572 1.169011 10.035866 20 C 6.225323 8.331833 2.458278 5.398547 7.537883 21 C 7.274047 9.352792 3.740551 4.833338 8.556407 22 C 8.018598 10.179551 4.881594 3.512580 9.257894 23 C 7.852895 10.097985 5.089204 2.592573 9.053225 24 C 6.892656 9.162011 4.239448 3.515840 8.097232 25 C 6.017843 8.240159 2.856177 4.836973 7.292483 26 C 3.627969 4.078801 4.440673 11.388877 4.210733 27 C 3.949251 4.347136 5.215541 11.620523 4.329424 28 C 4.910397 4.727805 6.564958 12.951574 4.966688 29 C 5.531764 4.881221 7.230818 14.006930 5.465586 30 C 5.300720 4.628274 6.699231 13.824610 5.361605 31 C 4.404225 4.217031 5.366999 12.578781 4.757705 32 H 2.100696 2.149137 6.883619 10.941406 1.081471 33 H 3.240951 2.155490 6.123353 12.542895 3.146499 34 H 3.452429 5.355063 1.994593 8.212948 4.679875 35 H 5.079899 5.872961 3.324241 10.949499 6.010274 36 H 7.340068 8.997615 3.354697 7.718366 8.596697 37 H 7.696090 9.647372 4.090062 5.636043 8.966191 38 H 8.910873 11.031853 5.844105 3.492795 10.125893 39 H 7.047937 9.319695 4.875054 3.499114 8.177153 40 H 5.432772 7.630751 2.496944 5.651644 6.690504 41 H 3.871006 4.701327 4.973708 10.851994 4.365289 42 H 6.440774 5.553105 8.305428 15.021912 6.223138 43 H 6.075401 5.140920 7.453917 14.712295 6.053194 44 H 3.297866 3.921393 3.819316 10.705219 4.120905 45 H 2.635891 4.234814 2.723530 8.992185 3.844159 46 H 5.612900 7.009675 2.952729 9.613228 6.660656 47 H 6.653578 7.807681 3.453931 10.535835 7.691454 48 H 5.880700 6.724081 4.153869 11.304350 6.715749 11 12 13 14 15 11 C 0.000000 12 C 2.509742 0.000000 13 C 3.401834 1.550916 0.000000 14 C 4.686024 2.535446 1.562746 0.000000 15 C 5.828106 3.900772 2.549131 1.527935 0.000000 16 C 5.380184 2.905184 2.512620 1.500240 2.485063 17 C 7.084937 4.649922 4.783118 3.907685 4.705908 18 C 6.736840 4.286156 4.260088 3.663654 4.346336 19 C 10.787411 8.885781 8.936452 8.911651 9.241405 20 C 7.585088 5.273821 5.281092 4.923547 5.463636 21 C 8.617999 6.366725 6.555368 6.146367 6.745648 22 C 9.572743 7.440718 7.620917 7.342732 7.859379 23 C 9.622005 7.599669 7.640248 7.539815 7.918447 24 C 8.711910 6.714173 6.582742 6.586077 6.863523 25 C 7.655795 5.504547 5.319420 5.223098 5.559013 26 C 3.209637 2.523875 1.519301 2.530078 3.012289 27 C 3.863784 3.615361 2.533566 3.596344 3.628034 28 C 4.422026 4.749935 3.805636 4.747426 4.646423 29 C 4.466210 5.092994 4.348249 5.119249 5.139965 30 C 3.898939 4.382170 3.843447 4.436776 4.727978 31 C 3.224586 3.088073 2.554333 3.146673 3.706886 32 H 3.127771 4.463962 5.093731 6.618570 7.520873 33 H 1.082053 2.826402 3.661361 4.699868 5.855934 34 H 4.657376 2.636035 1.923930 2.489141 3.030185 35 H 4.643664 2.760661 2.163539 1.094924 2.152652 36 H 7.954025 5.587981 5.834182 4.943852 5.717720 37 H 8.825111 6.559948 6.866112 6.319718 7.018697 38 H 10.425183 8.326472 8.595673 8.277593 8.833189 39 H 8.989872 7.149695 6.909969 7.058847 7.211748 40 H 7.068857 4.973585 4.570658 4.591019 4.800652 41 H 4.364663 3.872910 2.732936 3.828278 3.731535 42 H 5.285179 6.141087 5.431718 6.169499 6.106776 43 H 4.392294 5.048105 4.690873 5.123383 5.472548 44 H 2.653983 1.091318 2.192294 2.689330 4.151638 45 H 3.299809 1.092307 2.169317 2.844114 4.218673 46 H 6.139321 4.188801 2.777790 2.164560 1.092658 47 H 6.733828 4.699477 3.505204 2.170272 1.092230 48 H 5.763397 4.237859 2.805481 2.169281 1.092984 16 17 18 19 20 16 C 0.000000 17 C 2.429155 0.000000 18 C 2.226938 1.375352 0.000000 19 C 7.734319 6.606745 5.693206 0.000000 20 C 3.590710 2.532760 1.463709 4.229543 0.000000 21 C 4.722953 3.010401 2.499046 3.713943 1.404326 22 C 5.977543 4.391951 3.769420 2.450474 2.426044 23 C 6.326872 5.208080 4.269647 1.423566 2.805980 24 C 5.538097 4.952638 3.761217 2.450821 2.426184 25 C 4.154625 3.776794 2.485332 3.715392 1.403564 26 C 3.850051 6.206003 5.748542 10.323749 6.771165 27 C 4.865575 7.226168 6.575679 10.617643 7.418168 28 C 6.117621 8.511804 7.926682 11.966836 8.799917 29 C 6.564830 8.948067 8.554574 12.983611 9.573127 30 C 5.856616 8.153882 7.943695 12.753489 9.088992 31 C 4.513773 6.788857 6.583097 11.488943 7.747574 32 H 7.053687 8.510104 7.741229 10.143160 8.056402 33 H 5.495888 7.223901 7.061167 11.505294 8.060081 34 H 2.487902 4.245419 3.238100 7.147596 3.846579 35 H 2.115855 4.249795 4.327356 9.797918 5.695379 36 H 3.487780 1.080427 2.219315 6.604019 2.939189 37 H 4.833447 2.704492 2.726357 4.579369 2.163747 38 H 6.867072 5.048701 4.643513 2.673052 3.409429 39 H 6.179065 5.897255 4.631547 2.674115 3.409545 40 H 3.772861 4.057345 2.687586 4.590083 2.152378 41 H 4.893316 7.153238 6.323016 9.891859 6.984626 42 H 7.628901 10.014395 9.632860 14.012777 10.647684 43 H 6.500679 8.698719 8.632704 13.624071 9.848572 44 H 3.084195 4.689746 4.645025 9.597182 5.793344 45 H 2.630316 3.916790 3.468287 7.904722 4.342141 46 H 2.766840 4.829422 4.181484 8.542844 5.061723 47 H 2.711496 4.555243 4.415281 9.420500 5.580546 48 H 3.437979 5.735795 5.399671 10.213553 6.508120 21 22 23 24 25 21 C 0.000000 22 C 1.383394 0.000000 23 C 2.413005 1.404528 0.000000 24 C 2.788641 2.427666 1.403254 0.000000 25 C 2.414640 2.789050 2.413317 1.384798 0.000000 26 C 8.065232 9.112277 9.063274 7.937079 6.716170 27 C 8.773166 9.694377 9.450552 8.209962 7.107899 28 C 10.154528 11.080476 10.819857 9.562113 8.480935 29 C 10.885606 11.908300 11.776371 10.578558 9.420131 30 C 10.332338 11.448576 11.476748 10.376266 9.135792 31 C 8.968930 10.104522 10.187132 9.135018 7.865999 32 H 9.039720 9.606580 9.280072 8.323498 7.670811 33 H 9.071488 10.122159 10.281127 9.404992 8.267798 34 H 5.207620 6.090494 5.905629 4.749000 3.556706 35 H 6.809019 8.077052 8.402953 7.535012 6.158666 36 H 2.899179 4.228368 5.277333 5.304898 4.313202 37 H 1.085364 2.131004 3.390890 3.873906 3.403761 38 H 2.146162 1.084680 2.159313 3.409930 3.873713 39 H 3.873425 3.410217 2.158216 1.084795 2.147397 40 H 3.396918 3.873542 3.396761 2.141936 1.084513 41 H 8.361732 9.170996 8.794003 7.496920 6.492750 42 H 11.965481 12.979799 12.822933 11.606470 10.467619 43 H 11.040244 12.206682 12.320451 11.270598 10.000447 44 H 6.780455 7.950844 8.271336 7.488558 6.234342 45 H 5.364905 6.414479 6.619086 5.823896 4.646427 46 H 6.405727 7.390865 7.282474 6.136172 4.912888 47 H 6.757041 7.910946 8.084041 7.135140 5.833218 48 H 7.809321 8.908306 8.913843 7.803469 6.526941 26 27 28 29 30 26 C 0.000000 27 C 1.395857 0.000000 28 C 2.408346 1.386537 0.000000 29 C 2.829096 2.432142 1.386575 0.000000 30 C 2.446589 2.789193 2.382117 1.390741 0.000000 31 C 1.395086 2.379057 2.719560 2.393980 1.385184 32 H 5.097885 4.999797 5.553243 6.155402 6.225622 33 H 3.297090 4.143373 4.540999 4.266601 3.431806 34 H 3.188587 3.604040 4.990055 5.874136 5.631074 35 H 2.727411 3.982463 4.932793 5.001971 4.073366 36 H 7.249293 8.296277 9.574641 9.973919 9.129682 37 H 8.377634 9.221696 10.584610 11.200485 10.525334 38 H 10.100019 10.728398 12.114917 12.910331 12.402642 39 H 8.154240 8.244934 9.549972 10.661408 10.599071 40 H 5.876421 6.148845 7.505725 8.501327 8.313141 41 H 2.149658 1.082422 2.146987 3.406135 3.871467 42 H 3.912611 3.407863 2.148889 1.083727 2.163990 43 H 3.413147 3.872576 3.380037 2.164174 1.083963 44 H 2.887531 4.173985 5.146249 5.207759 4.241925 45 H 3.452739 4.435043 5.668294 6.126279 5.457098 46 H 3.366976 3.663980 4.779194 5.532991 5.344561 47 H 4.010519 4.677266 5.607351 5.983061 5.482056 48 H 2.670718 3.109118 3.882402 4.279657 3.971624 31 32 33 34 35 31 C 0.000000 32 H 5.720703 0.000000 33 H 2.854851 4.162680 0.000000 34 H 4.428243 5.319389 5.207701 0.000000 35 H 2.818856 7.009898 4.407337 3.501489 0.000000 36 H 7.768355 9.362582 8.063251 5.285952 5.189897 37 H 9.144726 9.525687 9.173854 5.760362 6.830849 38 H 11.044685 10.461962 10.951558 7.128222 8.950682 39 H 9.429865 8.289464 9.754295 5.003266 8.068956 40 H 7.098680 7.077038 7.699427 2.708464 5.608176 41 H 3.368804 4.881017 4.847273 3.168194 4.463772 42 H 3.388174 6.827262 5.035007 6.928013 6.006271 43 H 2.136639 6.938046 3.696527 6.551950 4.561250 44 H 2.960092 5.171162 2.552719 3.551843 2.471596 45 H 4.140734 4.715668 3.729055 2.410762 3.246036 46 H 4.353948 7.382537 6.346362 2.583344 3.061774 47 H 4.506037 8.548830 6.672149 3.863090 2.513610 48 H 3.190310 7.549550 5.708619 3.676721 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.231967 0.000000 38 H 4.674168 2.455120 0.000000 39 H 6.327987 4.958668 4.305352 0.000000 40 H 4.799180 4.301001 4.958213 2.471940 0.000000 41 H 8.229517 8.921490 10.228823 7.426715 5.480764 42 H 11.035512 12.283126 13.986234 11.651334 9.530713 43 H 9.620045 11.147979 13.126605 11.547894 9.225213 44 H 5.545088 6.805682 8.770139 8.017737 5.793845 45 H 4.810337 5.570188 7.277695 6.338211 4.262920 46 H 5.855130 6.835333 8.409643 6.372417 4.054560 47 H 5.465802 6.929352 8.829120 7.564986 5.201299 48 H 6.745284 8.088632 9.894754 8.071439 5.696654 41 42 43 44 45 41 H 0.000000 42 H 4.290292 0.000000 43 H 4.954942 2.522783 0.000000 44 H 4.639727 6.216777 4.699095 0.000000 45 H 4.481737 7.183967 6.126623 1.770769 0.000000 46 H 3.445063 6.494239 6.203832 4.680115 4.356043 47 H 4.802937 6.899195 6.100840 4.797414 4.915939 48 H 3.404211 5.179644 4.716947 4.433500 4.784113 46 47 48 46 H 0.000000 47 H 1.773383 0.000000 48 H 1.772176 1.770637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2429542 0.0699479 0.0647341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.3428710701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.003450 -0.004983 0.014512 Rot= 1.000000 0.000458 0.000004 0.000060 Ang= 0.05 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2939 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2385 630. Error on total polarization charges = 0.01026 SCF Done: E(RM06L) = -1795.28990752 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000224491 -0.000397279 0.000012119 2 9 -0.000063507 -0.000550816 -0.000034766 3 9 0.000186745 -0.000107504 -0.000123596 4 8 0.000139850 -0.000410909 0.000229093 5 7 -0.000709540 0.000421624 -0.000742576 6 7 0.000527181 0.000166472 0.000111165 7 7 -0.000079017 -0.000113078 0.000317213 8 7 0.000102897 -0.000157424 0.000033381 9 7 0.000585955 -0.000356044 0.000412809 10 6 0.000186176 0.000088611 -0.000009294 11 6 0.000172155 0.000604855 0.000278315 12 6 0.000128842 -0.000236995 0.000210665 13 6 -0.000102703 0.000020465 -0.000154574 14 6 -0.000486165 -0.000064473 -0.000062782 15 6 -0.000060335 0.000002963 0.000089239 16 6 0.000192266 0.000159739 0.000110709 17 6 -0.000018245 0.000283777 0.000105037 18 6 -0.000041629 -0.000031651 -0.000075507 19 6 -0.000642021 0.000335996 -0.000360249 20 6 -0.000104757 0.000005065 -0.000043152 21 6 -0.000071822 0.000043375 0.000065457 22 6 -0.000041721 -0.000035893 0.000110719 23 6 0.000035936 0.000011562 -0.000159502 24 6 0.000112370 -0.000048071 -0.000011595 25 6 0.000103980 -0.000027537 -0.000079200 26 6 0.000260577 0.000291584 0.000072600 27 6 -0.000084560 -0.000077865 -0.000114159 28 6 -0.000172630 0.000127830 0.000071638 29 6 0.000026107 -0.000023539 -0.000065548 30 6 -0.000086567 0.000001255 0.000043033 31 6 -0.000266168 -0.000017227 -0.000229924 32 1 0.000049519 -0.000018708 -0.000006943 33 1 0.000271690 0.000032138 0.000056443 34 1 0.000139666 -0.000125639 -0.000100741 35 1 0.000127679 0.000022764 -0.000124901 36 1 0.000007396 0.000011406 0.000037425 37 1 0.000008983 0.000021526 0.000007703 38 1 -0.000048291 0.000014208 -0.000017702 39 1 0.000003544 -0.000009106 -0.000040849 40 1 0.000001627 0.000012971 -0.000003023 41 1 0.000011385 -0.000109592 0.000101670 42 1 0.000001875 0.000026614 0.000008915 43 1 0.000015125 -0.000007805 -0.000011953 44 1 -0.000215351 0.000032437 0.000066596 45 1 0.000225438 0.000214588 0.000093154 46 1 -0.000095202 -0.000016697 -0.000053514 47 1 0.000016807 0.000043359 0.000011626 48 1 -0.000027053 -0.000053330 -0.000030676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742576 RMS 0.000200003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951417 RMS 0.000264184 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 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 13 197 198 199 200 201 202 203 204 DE= 2.47D-05 DEPred=-1.16D-04 R=-2.14D-01 Trust test=-2.14D-01 RLast= 1.79D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00293 0.00367 0.00416 0.00580 Eigenvalues --- 0.00747 0.00918 0.01210 0.01254 0.01568 Eigenvalues --- 0.01746 0.01814 0.01835 0.02017 0.02047 Eigenvalues --- 0.02098 0.02114 0.02124 0.02134 0.02165 Eigenvalues --- 0.02169 0.02181 0.02194 0.02208 0.02214 Eigenvalues --- 0.02225 0.02231 0.02242 0.02249 0.02257 Eigenvalues --- 0.02334 0.02426 0.02477 0.02489 0.02764 Eigenvalues --- 0.03251 0.04446 0.04764 0.05062 0.05347 Eigenvalues --- 0.05541 0.05623 0.05667 0.05822 0.05965 Eigenvalues --- 0.06793 0.07136 0.08833 0.09614 0.11876 Eigenvalues --- 0.13670 0.15129 0.15370 0.15899 0.15957 Eigenvalues --- 0.15962 0.15997 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16013 0.16033 0.16166 0.17277 Eigenvalues --- 0.18475 0.19183 0.19759 0.21137 0.21664 Eigenvalues --- 0.22099 0.22304 0.22632 0.22870 0.23595 Eigenvalues --- 0.23710 0.23933 0.24491 0.24584 0.24924 Eigenvalues --- 0.24964 0.25150 0.25285 0.25426 0.26697 Eigenvalues --- 0.28212 0.29019 0.29511 0.30254 0.30779 Eigenvalues --- 0.32365 0.33210 0.33616 0.34075 0.34464 Eigenvalues --- 0.34472 0.34548 0.34691 0.35060 0.35196 Eigenvalues --- 0.35405 0.35417 0.35459 0.35487 0.35550 Eigenvalues --- 0.35575 0.35820 0.35946 0.36223 0.36847 Eigenvalues --- 0.38117 0.38960 0.41406 0.42011 0.42270 Eigenvalues --- 0.42739 0.43758 0.44412 0.44788 0.45243 Eigenvalues --- 0.45397 0.46606 0.46818 0.47000 0.47226 Eigenvalues --- 0.47980 0.48269 0.48730 0.49329 0.50671 Eigenvalues --- 0.51801 0.52434 0.54198 0.55807 0.58097 Eigenvalues --- 0.61413 0.63599 1.28010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.62492251D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 37 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31381 0.28537 0.15267 0.00410 0.22190 En-DIIS coefs: 0.00000 0.00000 0.02215 Iteration 1 RMS(Cart)= 0.02731472 RMS(Int)= 0.00012152 Iteration 2 RMS(Cart)= 0.00026754 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29116 0.00019 0.00062 0.00000 0.00062 3.29179 R2 3.23588 -0.00010 -0.00026 0.00000 -0.00026 3.23562 R3 2.57136 -0.00015 -0.00085 0.00000 -0.00085 2.57052 R4 2.54727 0.00025 0.00074 0.00000 0.00074 2.54801 R5 2.66479 0.00055 0.00080 0.00000 0.00080 2.66559 R6 1.84156 -0.00005 0.00007 0.00000 0.00007 1.84163 R7 2.56615 0.00071 0.00107 0.00000 0.00106 2.56721 R8 2.54959 0.00032 -0.00000 0.00000 -0.00002 2.54957 R9 2.73096 0.00109 0.00179 0.00000 0.00179 2.73275 R10 2.50753 -0.00011 -0.00016 0.00000 -0.00015 2.50739 R11 2.56930 -0.00017 -0.00034 0.00000 -0.00033 2.56897 R12 2.50110 0.00003 -0.00027 0.00000 -0.00027 2.50083 R13 2.47068 0.00004 -0.00004 0.00000 -0.00004 2.47064 R14 2.60600 -0.00002 -0.00001 0.00000 -0.00001 2.60599 R15 2.20911 0.00079 0.00046 0.00000 0.00046 2.20957 R16 2.04368 0.00005 0.00012 0.00000 0.00012 2.04380 R17 2.04478 -0.00025 -0.00030 0.00000 -0.00030 2.04449 R18 2.93081 0.00114 0.00063 0.00000 0.00063 2.93144 R19 2.06229 0.00020 0.00094 0.00000 0.00094 2.06323 R20 2.06416 0.00004 0.00038 0.00000 0.00038 2.06454 R21 2.95316 0.00061 0.00108 0.00000 0.00108 2.95424 R22 2.87106 0.00010 0.00022 0.00000 0.00022 2.87128 R23 2.88738 0.00001 0.00014 0.00000 0.00014 2.88752 R24 2.83504 0.00016 -0.00005 0.00000 -0.00005 2.83499 R25 2.06911 -0.00005 -0.00070 0.00000 -0.00070 2.06840 R26 2.06483 -0.00008 -0.00008 0.00000 -0.00008 2.06475 R27 2.06401 -0.00004 0.00006 0.00000 0.00006 2.06407 R28 2.06544 0.00001 0.00000 0.00000 0.00000 2.06545 R29 2.59904 0.00005 0.00011 0.00000 0.00011 2.59915 R30 2.04171 0.00003 0.00003 0.00000 0.00003 2.04174 R31 2.76601 -0.00011 -0.00025 0.00000 -0.00025 2.76576 R32 2.69015 0.00000 0.00008 0.00000 0.00008 2.69023 R33 2.65379 0.00005 -0.00001 0.00000 -0.00001 2.65378 R34 2.65235 0.00013 0.00007 0.00000 0.00007 2.65242 R35 2.61424 -0.00000 0.00012 0.00000 0.00012 2.61435 R36 2.05104 0.00000 0.00005 0.00000 0.00005 2.05109 R37 2.65417 0.00014 0.00006 0.00000 0.00006 2.65423 R38 2.04975 -0.00001 -0.00004 0.00000 -0.00004 2.04971 R39 2.65177 0.00005 0.00004 0.00000 0.00004 2.65181 R40 2.61689 -0.00001 0.00010 0.00000 0.00010 2.61699 R41 2.04997 0.00002 -0.00002 0.00000 -0.00002 2.04994 R42 2.04943 0.00000 0.00002 0.00000 0.00002 2.04946 R43 2.63779 -0.00001 0.00001 0.00000 0.00001 2.63780 R44 2.63633 -0.00010 0.00018 0.00000 0.00018 2.63651 R45 2.62017 0.00008 -0.00002 0.00000 -0.00002 2.62016 R46 2.04548 0.00011 0.00021 0.00000 0.00021 2.04569 R47 2.62025 0.00008 -0.00009 0.00000 -0.00009 2.62016 R48 2.62812 0.00011 0.00030 0.00000 0.00030 2.62842 R49 2.04795 0.00000 -0.00002 0.00000 -0.00002 2.04793 R50 2.61762 -0.00001 0.00005 0.00000 0.00005 2.61767 R51 2.04839 -0.00001 -0.00002 0.00000 -0.00002 2.04837 A1 1.55997 0.00003 -0.00004 0.00000 -0.00004 1.55993 A2 1.85223 0.00035 0.00181 0.00000 0.00181 1.85403 A3 1.91608 -0.00052 -0.00065 0.00000 -0.00061 1.91546 A4 2.12656 -0.00064 -0.00068 0.00000 -0.00059 2.12597 A5 2.23051 0.00121 0.00391 0.00000 0.00398 2.23449 A6 1.77479 0.00034 0.00032 0.00000 0.00030 1.77508 A7 1.77833 0.00029 0.00042 0.00000 0.00042 1.77874 A8 1.95397 -0.00009 -0.00007 0.00000 -0.00007 1.95390 A9 2.02314 -0.00018 -0.00027 0.00000 -0.00027 2.02287 A10 2.11364 0.00007 0.00012 0.00000 0.00012 2.11376 A11 2.14635 0.00011 0.00015 0.00000 0.00015 2.14650 A12 1.93231 0.00008 0.00023 0.00000 0.00021 1.93252 A13 2.13417 0.00009 0.00025 0.00000 0.00026 2.13443 A14 2.21650 -0.00018 -0.00042 0.00000 -0.00041 2.21609 A15 1.96323 0.00195 0.00490 0.00000 0.00490 1.96813 A16 1.87628 -0.00052 -0.00118 0.00000 -0.00119 1.87510 A17 1.89094 -0.00087 -0.00257 0.00000 -0.00257 1.88837 A18 1.93628 -0.00037 -0.00199 0.00000 -0.00200 1.93429 A19 1.90378 -0.00049 0.00113 0.00000 0.00113 1.90491 A20 1.89148 0.00024 -0.00051 0.00000 -0.00051 1.89098 A21 1.91309 -0.00018 0.00217 0.00000 0.00218 1.91527 A22 1.92706 0.00029 -0.00005 0.00000 -0.00005 1.92701 A23 1.86478 -0.00004 -0.00002 0.00000 -0.00002 1.86477 A24 1.90302 -0.00010 -0.00117 0.00000 -0.00117 1.90186 A25 1.92993 0.00063 -0.00183 0.00000 -0.00183 1.92810 A26 1.92586 -0.00059 0.00093 0.00000 0.00093 1.92679 A27 1.93954 0.00024 0.00124 0.00000 0.00124 1.94078 A28 1.92364 0.00027 0.00168 0.00000 0.00168 1.92532 A29 1.87954 -0.00025 -0.00049 0.00000 -0.00049 1.87905 A30 1.92503 -0.00035 -0.00171 0.00000 -0.00171 1.92332 A31 1.90593 -0.00002 -0.00105 0.00000 -0.00105 1.90488 A32 1.88881 0.00011 0.00030 0.00000 0.00030 1.88912 A33 1.92459 0.00011 0.00111 0.00000 0.00111 1.92570 A34 1.93295 -0.00009 -0.00080 0.00000 -0.00080 1.93215 A35 1.93079 0.00008 0.00061 0.00000 0.00061 1.93140 A36 1.89397 -0.00003 -0.00044 0.00000 -0.00044 1.89354 A37 1.89112 -0.00006 0.00009 0.00000 0.00009 1.89121 A38 1.88926 -0.00002 -0.00061 0.00000 -0.00061 1.88865 A39 1.98762 -0.00001 -0.00006 0.00000 -0.00006 1.98756 A40 2.14285 -0.00008 -0.00100 0.00000 -0.00099 2.14185 A41 2.15272 0.00009 0.00104 0.00000 0.00105 2.15377 A42 1.93228 -0.00006 0.00005 0.00000 0.00005 1.93233 A43 2.10104 0.00004 0.00015 0.00000 0.00015 2.10119 A44 2.24981 0.00001 -0.00025 0.00000 -0.00025 2.24956 A45 1.99087 0.00014 0.00014 0.00000 0.00014 1.99101 A46 2.08881 -0.00010 -0.00005 0.00000 -0.00005 2.08877 A47 2.20350 -0.00004 -0.00012 0.00000 -0.00012 2.20339 A48 2.11563 -0.00000 0.00014 0.00000 0.00014 2.11577 A49 2.09722 -0.00007 -0.00025 0.00000 -0.00025 2.09697 A50 2.07034 0.00008 0.00011 0.00000 0.00011 2.07045 A51 2.11143 -0.00005 -0.00009 0.00000 -0.00009 2.11134 A52 2.09722 0.00003 -0.00007 0.00000 -0.00007 2.09715 A53 2.07447 0.00003 0.00017 0.00000 0.00017 2.07464 A54 2.09235 -0.00003 -0.00003 0.00000 -0.00003 2.09231 A55 2.10024 -0.00004 -0.00018 0.00000 -0.00018 2.10006 A56 2.09059 0.00007 0.00021 0.00000 0.00021 2.09080 A57 2.09617 -0.00003 0.00030 0.00000 0.00030 2.09647 A58 2.09823 -0.00006 -0.00044 0.00000 -0.00044 2.09778 A59 2.08879 0.00009 0.00014 0.00000 0.00014 2.08893 A60 2.09264 -0.00007 -0.00014 0.00000 -0.00014 2.09250 A61 2.09051 0.00007 0.00014 0.00000 0.00014 2.09065 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.11083 -0.00001 0.00001 0.00000 0.00001 2.11083 A64 2.08094 0.00000 -0.00025 0.00000 -0.00025 2.08069 A65 2.09141 0.00001 0.00024 0.00000 0.00024 2.09165 A66 2.10574 0.00009 -0.00047 0.00000 -0.00046 2.10528 A67 2.13591 -0.00014 0.00025 0.00000 0.00025 2.13615 A68 2.04119 0.00005 0.00027 0.00000 0.00027 2.04146 A69 2.09255 -0.00004 -0.00011 0.00000 -0.00011 2.09244 A70 2.09060 -0.00007 -0.00046 0.00000 -0.00046 2.09014 A71 2.10003 0.00011 0.00058 0.00000 0.00058 2.10060 A72 2.06912 -0.00003 -0.00022 0.00000 -0.00022 2.06889 A73 2.07472 0.00005 0.00011 0.00000 0.00011 2.07483 A74 2.13935 -0.00001 0.00011 0.00000 0.00011 2.13946 A75 2.06158 0.00000 -0.00009 0.00000 -0.00009 2.06149 A76 2.10133 0.00001 0.00026 0.00000 0.00026 2.10159 A77 2.12027 -0.00001 -0.00017 0.00000 -0.00017 2.12010 A78 2.08001 -0.00006 0.00016 0.00000 0.00016 2.08017 A79 2.12025 0.00001 -0.00026 0.00000 -0.00026 2.11999 A80 2.08291 0.00005 0.00011 0.00000 0.00011 2.08302 A81 2.07767 -0.00036 -0.00037 0.00000 -0.00036 2.07730 A82 2.05351 0.00031 0.00075 0.00000 0.00075 2.05426 A83 2.15164 0.00006 -0.00032 0.00000 -0.00032 2.15132 A84 3.13862 0.00024 0.00185 0.00000 0.00185 3.14047 A85 3.14167 -0.00000 0.00087 0.00000 0.00087 3.14254 D1 -0.00331 0.00017 0.00202 0.00000 0.00202 -0.00129 D2 -3.14137 -0.00001 -0.00558 0.00000 -0.00558 3.13623 D3 0.00876 -0.00021 -0.00284 0.00000 -0.00284 0.00592 D4 -3.12190 0.00000 0.00084 0.00000 0.00084 -3.12106 D5 1.23239 -0.00018 0.00832 0.00000 0.00832 1.24071 D6 -0.86436 -0.00012 0.00840 0.00000 0.00840 -0.85595 D7 -2.95903 0.00045 0.00732 0.00000 0.00732 -2.95171 D8 0.01399 -0.00008 -0.00294 0.00000 -0.00294 0.01105 D9 3.01490 0.00037 0.01821 0.00000 0.01827 3.03318 D10 -0.01622 0.00004 0.00282 0.00000 0.00282 -0.01340 D11 -3.13707 0.00013 -0.00053 0.00000 -0.00053 -3.13761 D12 -3.00648 -0.00024 -0.01961 0.00000 -0.01957 -3.02606 D13 0.15585 -0.00015 -0.02295 0.00000 -0.02293 0.13292 D14 -1.34636 0.00013 -0.00502 0.00000 -0.00502 -1.35138 D15 2.80020 -0.00029 -0.00482 0.00000 -0.00481 2.79539 D16 0.75953 0.00016 -0.00226 0.00000 -0.00226 0.75728 D17 1.62746 0.00048 0.01986 0.00000 0.01986 1.64732 D18 -0.50916 0.00006 0.02007 0.00000 0.02007 -0.48910 D19 -2.54983 0.00051 0.02263 0.00000 0.02263 -2.52720 D20 -0.00795 0.00011 0.00226 0.00000 0.00227 -0.00567 D21 3.12301 0.00003 0.00232 0.00000 0.00232 3.12533 D22 -0.00123 -0.00009 -0.00068 0.00000 -0.00069 -0.00192 D23 -3.13197 -0.00001 -0.00073 0.00000 -0.00073 -3.13271 D24 0.01035 0.00004 -0.00130 0.00000 -0.00129 0.00906 D25 3.12999 -0.00006 0.00225 0.00000 0.00227 3.13226 D26 -0.00316 -0.00007 -0.00059 0.00000 -0.00059 -0.00375 D27 3.13488 0.00011 0.00707 0.00000 0.00707 -3.14124 D28 0.01022 -0.00009 -0.00168 0.00000 -0.00168 0.00853 D29 -3.13384 -0.00017 -0.00680 0.00000 -0.00680 -3.14064 D30 1.22250 -0.00018 -0.00849 0.00000 -0.00849 1.21400 D31 -2.94934 0.00000 -0.00794 0.00000 -0.00794 -2.95728 D32 -0.82894 -0.00040 -0.00870 0.00000 -0.00870 -0.83765 D33 -2.95829 0.00024 -0.00806 0.00000 -0.00806 -2.96635 D34 -0.84694 0.00042 -0.00750 0.00000 -0.00750 -0.85444 D35 1.27346 0.00002 -0.00827 0.00000 -0.00827 1.26519 D36 -0.87600 -0.00001 -0.00919 0.00000 -0.00919 -0.88519 D37 1.23535 0.00017 -0.00863 0.00000 -0.00863 1.22672 D38 -2.92744 -0.00023 -0.00940 0.00000 -0.00940 -2.93683 D39 -0.99188 0.00002 -0.00943 0.00000 -0.00943 -1.00132 D40 1.14766 -0.00008 -0.00959 0.00000 -0.00959 1.13807 D41 -3.07860 0.00005 -0.00858 0.00000 -0.00858 -3.08718 D42 -3.09467 0.00012 -0.01135 0.00000 -0.01135 -3.10602 D43 -0.95513 0.00003 -0.01150 0.00000 -0.01150 -0.96663 D44 1.10179 0.00016 -0.01049 0.00000 -0.01049 1.09130 D45 1.06564 -0.00022 -0.00891 0.00000 -0.00891 1.05673 D46 -3.07800 -0.00031 -0.00907 0.00000 -0.00907 -3.08707 D47 -1.02108 -0.00018 -0.00805 0.00000 -0.00805 -1.02913 D48 0.03713 -0.00026 -0.01637 0.00000 -0.01637 0.02076 D49 -3.07533 -0.00053 -0.01876 0.00000 -0.01875 -3.09409 D50 2.11801 -0.00015 -0.01477 0.00000 -0.01478 2.10324 D51 -0.99445 -0.00042 -0.01716 0.00000 -0.01716 -1.01161 D52 -2.05832 -0.00025 -0.01683 0.00000 -0.01683 -2.07514 D53 1.11241 -0.00052 -0.01921 0.00000 -0.01921 1.09319 D54 1.02188 0.00017 0.00132 0.00000 0.00132 1.02320 D55 3.11854 0.00015 0.00098 0.00000 0.00098 3.11952 D56 -1.06983 0.00012 0.00009 0.00000 0.00010 -1.06973 D57 -1.11686 -0.00009 -0.00048 0.00000 -0.00048 -1.11735 D58 0.97980 -0.00011 -0.00082 0.00000 -0.00082 0.97897 D59 3.07461 -0.00015 -0.00171 0.00000 -0.00171 3.07291 D60 3.09279 -0.00000 0.00081 0.00000 0.00081 3.09360 D61 -1.09374 -0.00002 0.00047 0.00000 0.00047 -1.09326 D62 1.00108 -0.00005 -0.00042 0.00000 -0.00041 1.00067 D63 2.26926 -0.00005 0.00280 0.00000 0.00280 2.27205 D64 -0.86847 -0.00025 -0.00553 0.00000 -0.00553 -0.87400 D65 -1.86588 0.00020 0.00435 0.00000 0.00435 -1.86154 D66 1.27958 0.00000 -0.00398 0.00000 -0.00398 1.27560 D67 0.21806 0.00004 0.00226 0.00000 0.00226 0.22032 D68 -2.91966 -0.00016 -0.00607 0.00000 -0.00607 -2.92573 D69 -0.01257 0.00022 0.00317 0.00000 0.00318 -0.00939 D70 3.13168 0.00030 0.00868 0.00000 0.00868 3.14037 D71 3.11690 -0.00002 -0.00090 0.00000 -0.00090 3.11600 D72 -0.02203 0.00006 0.00461 0.00000 0.00461 -0.01742 D73 3.00700 0.00007 0.00348 0.00000 0.00348 3.01048 D74 -0.13122 -0.00001 -0.00041 0.00000 -0.00041 -0.13163 D75 -0.13739 -0.00002 -0.00230 0.00000 -0.00230 -0.13969 D76 3.00758 -0.00010 -0.00620 0.00000 -0.00620 3.00138 D77 -3.14022 -0.00011 -0.00541 0.00000 -0.00541 3.13755 D78 -0.01055 -0.00008 -0.00428 0.00000 -0.00428 -0.01483 D79 -0.00196 -0.00004 -0.00157 0.00000 -0.00157 -0.00353 D80 3.12772 0.00000 -0.00045 0.00000 -0.00045 3.12727 D81 3.13910 0.00011 0.00531 0.00000 0.00531 -3.13877 D82 -0.00745 0.00007 0.00389 0.00000 0.00389 -0.00357 D83 0.00080 0.00003 0.00152 0.00000 0.00152 0.00232 D84 3.13743 -0.00001 0.00009 0.00000 0.00009 3.13752 D85 0.00207 0.00001 0.00037 0.00000 0.00037 0.00244 D86 3.13793 0.00003 0.00112 0.00000 0.00112 3.13905 D87 -3.12776 -0.00003 -0.00074 0.00000 -0.00074 -3.12850 D88 0.00810 -0.00001 0.00001 0.00000 0.00001 0.00811 D89 3.13828 0.00003 0.00148 0.00000 0.00148 3.13976 D90 -0.00101 0.00002 0.00092 0.00000 0.00092 -0.00009 D91 0.00238 0.00001 0.00074 0.00000 0.00074 0.00312 D92 -3.13690 -0.00000 0.00017 0.00000 0.00017 -3.13673 D93 -3.13941 -0.00003 -0.00153 0.00000 -0.00153 -3.14095 D94 0.00325 -0.00000 -0.00058 0.00000 -0.00058 0.00267 D95 -0.00013 -0.00002 -0.00097 0.00000 -0.00097 -0.00110 D96 -3.14066 0.00001 -0.00001 0.00000 -0.00001 -3.14067 D97 0.00023 -0.00000 -0.00026 0.00000 -0.00026 -0.00004 D98 -3.13638 0.00004 0.00117 0.00000 0.00117 -3.13520 D99 3.14074 -0.00003 -0.00122 0.00000 -0.00122 3.13952 D100 0.00414 0.00001 0.00021 0.00000 0.00021 0.00436 D101 -3.12258 -0.00007 0.00025 0.00000 0.00025 -3.12233 D102 0.01647 -0.00011 0.00040 0.00000 0.00040 0.01686 D103 -0.00859 0.00018 0.00251 0.00000 0.00251 -0.00608 D104 3.13046 0.00014 0.00266 0.00000 0.00266 3.13311 D105 0.01007 -0.00015 -0.00301 0.00000 -0.00301 0.00706 D106 3.12199 0.00010 -0.00010 0.00000 -0.00010 3.12189 D107 -3.10340 -0.00041 -0.00531 0.00000 -0.00531 -3.10871 D108 0.00851 -0.00016 -0.00239 0.00000 -0.00239 0.00612 D109 -3.14112 -0.00004 -0.00004 0.00000 -0.00004 -3.14115 D110 0.00225 -0.00008 -0.00088 0.00000 -0.00088 0.00137 D111 0.00303 -0.00001 -0.00018 0.00000 -0.00018 0.00285 D112 -3.13678 -0.00004 -0.00103 0.00000 -0.00103 -3.13781 D113 -3.13508 -0.00009 -0.00189 0.00000 -0.00189 -3.13697 D114 0.00151 -0.00001 -0.00112 0.00000 -0.00112 0.00039 D115 0.00473 -0.00006 -0.00104 0.00000 -0.00104 0.00369 D116 3.14132 0.00002 -0.00027 0.00000 -0.00027 3.14105 D117 -0.00494 0.00008 0.00120 0.00000 0.00120 -0.00374 D118 3.13041 0.00013 0.00197 0.00000 0.00197 3.13238 D119 -3.14148 0.00000 0.00043 0.00000 0.00043 -3.14105 D120 -0.00613 0.00005 0.00119 0.00000 0.00119 -0.00493 D121 3.11058 0.00027 0.00339 0.00000 0.00339 3.11397 D122 -0.00172 0.00003 0.00053 0.00000 0.00053 -0.00119 D123 -0.02491 0.00022 0.00264 0.00000 0.00264 -0.02227 D124 -3.13721 -0.00002 -0.00022 0.00000 -0.00022 -3.13743 Item Value Threshold Converged? Maximum Force 0.001951 0.000002 NO RMS Force 0.000264 0.000001 NO Maximum Displacement 0.123314 0.000006 NO RMS Displacement 0.027322 0.000004 NO Predicted change in Energy=-6.634655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886900 8.129517 6.745625 2 9 0 -1.803683 10.944204 2.983904 3 9 0 2.403655 9.334342 -0.043959 4 8 0 1.181824 8.338009 4.481648 5 7 0 1.081865 11.298289 4.955439 6 7 0 2.368095 11.070647 5.328719 7 7 0 2.212202 12.971903 4.085561 8 7 0 -0.464751 7.308177 6.530999 9 7 0 3.550937 3.943635 12.081636 10 6 0 2.993943 12.105538 4.782963 11 6 0 1.014902 12.422706 4.212823 12 6 0 0.031088 10.340006 5.217708 13 6 0 0.050670 9.142764 4.231499 14 6 0 -1.260831 8.311906 4.414813 15 6 0 -1.271877 7.087929 3.500171 16 6 0 -1.414374 7.890195 5.846324 17 6 0 -2.152640 7.395582 8.107203 18 6 0 -0.859918 7.023089 7.821074 19 6 0 2.799333 4.469262 11.356407 20 6 0 0.075486 6.369993 8.737884 21 6 0 -0.233507 6.205086 10.097826 22 6 0 0.652614 5.582698 10.958854 23 6 0 1.882746 5.108485 10.474408 24 6 0 2.204291 5.269781 9.118024 25 6 0 1.308317 5.893217 8.265747 26 6 0 0.169267 9.635942 2.799248 27 6 0 1.246837 9.248832 2.000863 28 6 0 1.352020 9.726247 0.703378 29 6 0 0.420178 10.589510 0.147582 30 6 0 -0.655294 10.987967 0.934470 31 6 0 -0.758080 10.509353 2.230297 32 1 0 4.060026 12.241313 4.904392 33 1 0 0.081989 12.795593 3.811418 34 1 0 1.013592 7.887671 5.329376 35 1 0 -2.103745 8.960607 4.156498 36 1 0 -2.707976 7.267884 9.025164 37 1 0 -1.174143 6.576235 10.492187 38 1 0 0.404227 5.462996 12.007881 39 1 0 3.153550 4.903370 8.741988 40 1 0 1.555098 6.012141 7.216389 41 1 0 1.997531 8.578566 2.399710 42 1 0 0.537314 10.941500 -0.870665 43 1 0 -1.410812 11.667835 0.557746 44 1 0 -0.919782 10.873630 5.161605 45 1 0 0.156324 9.966780 6.236823 46 1 0 -0.409563 6.450214 3.708840 47 1 0 -2.180967 6.501495 3.650791 48 1 0 -1.230436 7.390369 2.450679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821449 0.000000 3 F 8.691377 5.427827 0.000000 4 O 4.660856 4.236596 4.792355 0.000000 5 N 5.384885 3.512651 5.531563 2.999621 0.000000 6 N 6.186505 4.787262 5.646387 3.097108 1.358509 7 N 7.518344 4.631689 5.506490 4.763563 2.198939 8 N 2.566607 5.253125 7.454071 2.823403 4.560198 9 N 9.350955 12.666833 13.319385 9.093021 10.534227 10 C 7.365128 5.253811 5.597065 4.191520 2.082653 11 C 6.330136 3.411837 5.439377 4.096935 1.349176 12 C 3.966793 2.953188 5.858803 2.423627 1.446106 13 C 3.997102 2.870593 4.883930 1.410572 2.496746 14 C 2.847816 3.044862 5.861269 2.443709 3.833925 15 C 3.771761 3.926857 5.578240 2.923465 5.038357 16 C 1.741939 4.203805 7.166473 2.967005 4.317405 17 C 1.712219 6.242009 9.537298 5.015124 5.968815 18 C 2.547436 6.297940 8.823352 4.129103 5.500884 19 C 8.184743 11.541726 12.401367 8.052692 9.516180 20 C 3.980045 7.587027 9.556594 4.817947 6.293472 21 C 4.688409 8.690948 10.936300 6.172032 7.356294 22 C 6.063476 9.918617 11.755971 7.058753 8.300195 23 C 6.766091 10.185923 11.347478 6.843559 8.331513 24 C 6.302904 9.267706 10.025085 5.652915 7.411469 25 C 4.991158 7.943229 9.060481 4.506930 6.342257 26 C 5.213767 2.374486 3.628674 2.353799 2.871479 27 C 6.391668 3.625787 2.350922 2.643505 3.599585 28 C 7.551605 4.079544 1.348347 4.028833 4.541401 29 C 7.779621 3.621614 2.355062 4.943024 4.904659 30 C 6.849841 2.349658 3.612336 4.793720 4.391151 31 C 5.530252 1.360259 4.068103 3.680563 3.381451 32 H 8.279903 6.305066 5.973293 4.868114 3.124315 33 H 6.260683 2.769148 5.677528 4.639925 2.133180 34 H 4.156692 4.772910 5.735665 0.974551 3.431735 35 H 2.829774 2.323719 6.172533 3.359808 4.031274 36 H 2.443506 7.129508 10.613576 6.076121 6.868021 37 H 4.402607 8.709178 11.463776 6.691861 7.618592 38 H 6.755234 10.786597 12.815298 8.094105 9.178605 39 H 7.133059 9.706769 9.868572 5.816781 7.715233 40 H 4.943303 7.315776 8.029303 3.609404 5.768813 41 H 6.553342 4.515170 2.589913 2.248936 3.842797 42 H 8.811377 4.509764 2.598004 5.986719 5.862364 43 H 7.279312 2.562076 4.511917 5.762509 5.068502 44 H 3.729455 2.351306 6.364946 3.362806 2.056558 45 H 3.591049 3.921539 6.700649 2.604838 2.066758 46 H 4.263721 4.760783 5.505986 2.587183 5.223236 47 H 3.567463 4.508297 6.534137 3.920646 5.946209 48 H 4.662271 3.639050 4.817558 3.292697 5.185788 6 7 8 9 10 6 N 0.000000 7 N 2.276954 0.000000 8 N 4.860728 6.724882 0.000000 9 N 9.889151 12.134209 7.632526 0.000000 10 C 1.326852 1.359440 6.167080 10.963463 0.000000 11 C 2.214592 1.323382 5.807041 11.842480 2.083809 12 C 2.451074 3.600819 3.341045 10.020798 3.476294 13 C 3.207972 4.399525 2.986482 10.045271 4.212481 14 C 4.649192 5.821163 2.473755 10.050626 5.712292 15 C 5.696932 6.863136 3.144183 10.333812 6.709633 16 C 4.968929 6.486608 1.307405 8.894311 6.191374 17 C 6.454698 8.143758 2.311066 7.761626 7.727974 18 C 5.745836 7.666835 1.379030 6.862293 7.064960 19 C 8.949708 11.202893 6.480605 1.169252 10.077735 20 C 6.242965 8.354333 2.458127 5.398763 7.553494 21 C 7.292901 9.376494 3.740660 4.834427 8.572021 22 C 8.047290 10.211504 4.881770 3.513893 9.282828 23 C 7.890568 10.137024 5.089190 2.592859 9.087688 24 C 6.930781 9.200458 4.239285 3.514984 8.132889 25 C 6.046077 8.270354 2.855737 4.836447 7.318747 26 C 3.645744 4.117866 4.443697 11.401788 4.244152 27 C 3.956117 4.374832 5.217069 11.622219 4.353531 28 C 4.922764 4.765853 6.565736 12.951394 4.999995 29 C 5.556083 4.939111 7.231754 14.013955 5.514468 30 C 5.334524 4.699777 6.700620 13.841037 5.420036 31 C 4.437143 4.281207 5.369321 12.598617 4.810570 32 H 2.100748 2.149116 6.888780 10.982871 1.081533 33 H 3.240976 2.155006 6.148723 12.601082 3.146356 34 H 3.459193 5.369651 1.991283 8.221104 4.691563 35 H 5.081705 5.892616 3.324919 10.952317 6.022414 36 H 7.341063 9.007977 3.354778 7.717943 8.597154 37 H 7.707697 9.665234 4.090230 5.637669 8.974485 38 H 8.939448 11.064159 5.844318 3.495093 10.150342 39 H 7.092436 9.363208 4.874799 3.497464 8.220132 40 H 5.460105 7.659774 2.495848 5.650905 6.717241 41 H 3.863532 4.710582 4.974362 10.845983 4.371757 42 H 6.465353 5.611769 8.306010 15.027113 6.273238 43 H 6.115469 5.222289 7.455294 14.733712 6.119307 44 H 3.298012 3.920452 3.846395 10.765639 4.120463 45 H 2.633459 4.229105 2.745987 9.053370 3.839281 46 H 5.629191 7.039033 2.950208 9.595426 6.687322 47 H 6.662323 7.832951 3.448439 10.510781 7.711472 48 H 5.897202 6.758558 4.152354 11.291449 6.746684 11 12 13 14 15 11 C 0.000000 12 C 2.513030 0.000000 13 C 3.418787 1.551252 0.000000 14 C 4.703024 2.535130 1.563319 0.000000 15 C 5.847826 3.901751 2.550749 1.528009 0.000000 16 C 5.395679 2.913089 2.514546 1.500213 2.483621 17 C 7.104329 4.667706 4.788351 3.907521 4.700547 18 C 6.759459 4.309680 4.266995 3.663932 4.340981 19 C 10.838461 8.933780 8.953272 8.912719 9.227818 20 C 7.615380 5.306092 5.291161 4.923994 5.455682 21 C 8.651623 6.401806 6.566925 6.147416 6.736964 22 C 9.613838 7.481914 7.635032 7.343999 7.848653 23 C 9.667390 7.643974 7.655444 7.540735 7.906316 24 C 8.754426 6.755921 6.596682 6.586486 6.851984 25 C 7.690677 5.540378 5.330703 5.223052 5.549366 26 C 3.237181 2.522648 1.519418 2.531462 3.010076 27 C 3.875569 3.607881 2.533338 3.604633 3.641613 28 C 4.438552 4.743495 3.805470 4.754166 4.654848 29 C 4.498943 5.091151 4.348331 5.120794 5.134586 30 C 3.949130 4.386012 3.843638 4.431790 4.708852 31 C 3.276399 3.094526 2.554692 3.139051 3.685472 32 H 3.127931 4.466036 5.111626 6.632605 7.547079 33 H 1.081896 2.830221 3.677038 4.719185 5.874288 34 H 4.670463 2.644188 1.925567 2.487850 3.034625 35 H 4.659963 2.754345 2.163403 1.094552 2.151672 36 H 7.974373 5.606881 5.839908 4.943637 5.711419 37 H 8.854578 6.590803 6.876297 6.320961 7.011396 38 H 10.467732 8.368447 8.610332 8.279094 8.822181 39 H 9.034797 7.192171 6.924221 7.058988 7.199538 40 H 7.099898 5.004772 4.579702 4.589902 4.791595 41 H 4.362379 3.861436 2.732039 3.840400 3.757931 42 H 5.316381 6.138920 5.431790 6.171252 6.101424 43 H 4.451237 5.055438 4.691308 5.114853 5.445430 44 H 2.653832 1.091813 2.191523 2.690064 4.149200 45 H 3.296256 1.092509 2.170597 2.840186 4.220996 46 H 6.160661 4.195395 2.781153 2.165398 1.092616 47 H 6.752050 4.699211 3.506241 2.169785 1.092261 48 H 5.785422 4.236538 2.807747 2.169787 1.092986 16 17 18 19 20 16 C 0.000000 17 C 2.429250 0.000000 18 C 2.226866 1.375409 0.000000 19 C 7.734282 6.606263 5.693042 0.000000 20 C 3.590518 2.532615 1.463577 4.229512 0.000000 21 C 4.723273 3.010470 2.499024 3.714193 1.404319 22 C 5.977871 4.391801 3.769369 2.450752 2.426029 23 C 6.326774 5.207573 4.269438 1.423608 2.805905 24 C 5.537628 4.952135 3.761057 2.450563 2.426269 25 C 4.153863 3.776303 2.485073 3.715233 1.403603 26 C 3.852301 6.211671 5.753691 10.336188 6.778099 27 C 4.869857 7.230378 6.577781 10.619827 7.419382 28 C 6.121594 8.516529 7.928514 11.967357 8.800413 29 C 6.567156 8.954112 8.558065 12.990595 9.576869 30 C 5.856509 8.160599 7.949053 12.768897 9.096867 31 C 4.512910 6.795468 6.589476 11.507552 7.757437 32 H 7.056097 8.505076 7.742270 10.179519 8.065024 33 H 5.517506 7.253100 7.091286 11.560217 8.096818 34 H 2.482389 4.240695 3.235135 7.155382 3.847248 35 H 2.115780 4.249678 4.327840 9.800563 5.696440 36 H 3.487936 1.080443 2.219251 6.602835 2.938776 37 H 4.834071 2.704983 2.726401 4.579817 2.163721 38 H 6.867561 5.048539 4.643416 2.673659 3.409339 39 H 6.178343 5.896586 4.631330 2.673781 3.409615 40 H 3.771197 4.056449 2.686999 4.590027 2.152268 41 H 4.898377 7.155337 6.322635 9.886945 6.981726 42 H 7.631348 10.020553 9.636001 14.018126 10.650642 43 H 6.499202 8.706133 8.639044 13.643894 9.858543 44 H 3.100700 4.721578 4.680067 9.655222 5.836359 45 H 2.632828 3.929465 3.493983 7.963563 4.381634 46 H 2.766230 4.824690 4.176299 8.526808 5.053018 47 H 2.708601 4.545306 4.405507 9.397333 5.566632 48 H 3.437159 5.731208 5.395676 10.202151 6.501965 21 22 23 24 25 21 C 0.000000 22 C 1.383455 0.000000 23 C 2.413063 1.404560 0.000000 24 C 2.788847 2.427812 1.403277 0.000000 25 C 2.414746 2.789121 2.413288 1.384853 0.000000 26 C 8.074790 9.123682 9.074247 7.945541 6.722205 27 C 8.775911 9.697383 9.452398 8.209967 7.107229 28 C 10.157171 11.083003 10.820279 9.559955 8.478411 29 C 10.893017 11.916618 11.782363 10.580709 9.420645 30 C 10.345093 11.463674 11.490012 10.384866 9.141109 31 C 8.983312 10.121743 10.203367 9.147106 7.874348 32 H 9.046669 9.623103 9.308215 8.354682 7.692134 33 H 9.113356 10.170414 10.331012 9.449979 8.305886 34 H 5.208115 6.093786 5.911909 4.756572 3.561880 35 H 6.811025 8.079594 8.405174 7.536452 6.159300 36 H 2.898817 4.227597 5.276177 5.303905 4.312428 37 H 1.085388 2.131182 3.391044 3.874140 3.403845 38 H 2.146093 1.084658 2.159452 3.410108 3.873763 39 H 3.873618 3.410375 2.158309 1.084782 2.147437 40 H 3.396913 3.873622 3.396858 2.142141 1.084526 41 H 8.358943 9.167495 8.789505 7.491766 6.488182 42 H 11.972283 12.987207 12.827507 11.606942 10.466786 43 H 11.056256 12.225779 12.337455 11.281952 10.007655 44 H 6.828803 8.004654 8.325680 7.537653 6.277312 45 H 5.404595 6.462511 6.673881 5.878545 4.694415 46 H 6.396110 7.378584 7.268275 6.122493 4.901709 47 H 6.741270 7.891841 8.063249 7.116056 5.817467 48 H 7.802411 8.899584 8.903883 7.794083 6.519336 26 27 28 29 30 26 C 0.000000 27 C 1.395862 0.000000 28 C 2.408263 1.386527 0.000000 29 C 2.829060 2.432166 1.386528 0.000000 30 C 2.446481 2.789245 2.382152 1.390899 0.000000 31 C 1.395179 2.379337 2.719790 2.394247 1.385209 32 H 5.133965 5.029857 5.595300 6.213227 6.290104 33 H 3.318961 4.149036 4.549041 4.290089 3.476769 34 H 3.189182 3.603631 4.989464 5.873930 5.631359 35 H 2.732176 3.994525 4.944952 5.009483 4.073041 36 H 7.255912 8.300934 9.580148 9.981483 9.138481 37 H 8.387364 9.225319 10.588903 11.209776 10.539570 38 H 10.112745 10.732332 12.118804 12.920840 12.420480 39 H 8.162067 8.243868 9.545937 10.661488 10.605986 40 H 5.879081 6.145966 7.500342 8.497551 8.313073 41 H 2.149471 1.082533 2.147417 3.406467 3.871644 42 H 3.912569 3.407964 2.148998 1.083718 2.164021 43 H 3.413147 3.872630 3.379972 2.164150 1.083951 44 H 2.880734 4.162271 5.133552 5.197753 4.236944 45 H 3.453483 4.432609 5.666265 6.126685 5.460448 46 H 3.363222 3.673296 4.782088 5.523115 5.324351 47 H 4.009174 4.692543 5.618564 5.979154 5.462097 48 H 2.668945 3.129393 3.895955 4.273557 3.946187 31 32 33 34 35 31 C 0.000000 32 H 5.776211 0.000000 33 H 2.903886 4.162524 0.000000 34 H 4.429032 5.330626 5.221090 0.000000 35 H 2.814192 7.022424 4.427598 3.499231 0.000000 36 H 7.776852 9.355298 8.094604 5.281387 5.189828 37 H 9.159768 9.524342 9.213629 5.758530 6.833033 38 H 11.064259 10.477118 11.002402 7.131116 8.953626 39 H 9.440869 8.330320 9.799602 5.013122 8.070132 40 H 7.101888 7.100885 7.731695 2.715080 5.607452 41 H 3.368981 4.893162 4.842060 3.166767 4.478027 42 H 3.388327 6.888418 5.056370 6.927713 6.014274 43 H 2.136719 7.010869 3.753222 6.552543 4.556342 44 H 2.958278 5.170610 2.553526 3.561184 2.464074 45 H 4.145210 4.710388 3.726970 2.425090 3.232344 46 H 4.334070 7.412381 6.365216 2.591869 3.061491 47 H 4.483897 8.571290 6.690473 3.865790 2.511759 48 H 3.162238 7.585602 5.726300 3.683730 2.477526 36 37 38 39 40 36 H 0.000000 37 H 2.232303 0.000000 38 H 4.673332 2.455175 0.000000 39 H 6.326816 4.958891 4.305579 0.000000 40 H 4.798162 4.300909 4.958272 2.472221 0.000000 41 H 8.231423 8.919475 10.225573 7.420777 5.475644 42 H 11.043313 12.292234 13.996023 11.649325 9.525486 43 H 9.630128 11.165730 13.149144 11.557387 9.226105 44 H 5.579079 6.851818 8.826067 8.065679 5.829343 45 H 4.823183 5.601255 7.324660 6.395102 4.307584 46 H 5.849323 6.827463 8.397079 6.357757 4.044094 47 H 5.454262 6.915488 8.809237 7.545287 5.187594 48 H 6.739582 8.082811 9.885697 8.061331 5.689525 41 42 43 44 45 41 H 0.000000 42 H 4.290809 0.000000 43 H 4.955121 2.522522 0.000000 44 H 4.626673 6.206126 4.697594 0.000000 45 H 4.476675 7.184122 6.132000 1.771010 0.000000 46 H 3.469554 6.483832 6.177011 4.683743 4.367740 47 H 4.831073 6.895379 6.070513 4.794654 4.915149 48 H 3.440085 5.173663 4.681073 4.424786 4.784964 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772200 1.770275 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418171 0.0696917 0.0646074 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9666877769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42588.chk" B after Tr= -0.007743 0.005344 -0.009968 Rot= 1.000000 -0.000305 -0.000056 0.000240 Ang= -0.04 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2875 1491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3080 1482. Error on total polarization charges = 0.01027 SCF Done: E(RM06L) = -1795.28997835 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.