Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20961.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= 20963. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01012 SCF Done: E(RM06L) = -1795.28880427 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58892 -24.54255 -24.53348 -18.99404 -14.28286 Alpha occ. eigenvalues -- -14.21822 -14.21061 -14.19770 -14.18782 -10.15776 Alpha occ. eigenvalues -- -10.15476 -10.15259 -10.14482 -10.13031 -10.11948 Alpha occ. eigenvalues -- -10.11722 -10.11437 -10.11392 -10.10960 -10.10683 Alpha occ. eigenvalues -- -10.10192 -10.09779 -10.09447 -10.09345 -10.09298 Alpha occ. eigenvalues -- -10.08664 -10.08595 -10.08371 -10.08348 -10.08005 Alpha occ. eigenvalues -- -10.06385 -7.94300 -5.85445 -5.85029 -5.84642 Alpha occ. eigenvalues -- -1.21242 -1.20858 -1.04686 -1.01674 -0.94890 Alpha occ. eigenvalues -- -0.87806 -0.87379 -0.84644 -0.84540 -0.81391 Alpha occ. eigenvalues -- -0.79502 -0.78126 -0.76991 -0.74664 -0.73539 Alpha occ. eigenvalues -- -0.72642 -0.70879 -0.70011 -0.64361 -0.63185 Alpha occ. eigenvalues -- -0.61346 -0.59974 -0.59572 -0.58983 -0.57392 Alpha occ. eigenvalues -- -0.56270 -0.55871 -0.53007 -0.52675 -0.50975 Alpha occ. eigenvalues -- -0.50498 -0.50221 -0.48961 -0.48000 -0.46826 Alpha occ. eigenvalues -- -0.45743 -0.44769 -0.43987 -0.43716 -0.42992 Alpha occ. eigenvalues -- -0.42726 -0.42244 -0.41670 -0.41125 -0.40720 Alpha occ. eigenvalues -- -0.40310 -0.40103 -0.39663 -0.39260 -0.39088 Alpha occ. eigenvalues -- -0.38214 -0.37827 -0.37548 -0.36871 -0.35407 Alpha occ. eigenvalues -- -0.35146 -0.34881 -0.34420 -0.33827 -0.33471 Alpha occ. eigenvalues -- -0.33037 -0.32853 -0.32608 -0.31474 -0.31189 Alpha occ. eigenvalues -- -0.30808 -0.30450 -0.28374 -0.27583 -0.26827 Alpha occ. eigenvalues -- -0.26511 -0.25729 -0.25355 -0.25295 -0.24695 Alpha occ. eigenvalues -- -0.23837 -0.22258 -0.21526 Alpha virt. eigenvalues -- -0.09044 -0.06136 -0.04830 -0.04317 -0.02898 Alpha virt. eigenvalues -- -0.02316 -0.01168 0.00069 0.00168 0.01971 Alpha virt. eigenvalues -- 0.05875 0.06779 0.07298 0.08354 0.08935 Alpha virt. eigenvalues -- 0.09938 0.10144 0.11418 0.11523 0.11725 Alpha virt. eigenvalues -- 0.12649 0.12832 0.13180 0.13997 0.14616 Alpha virt. eigenvalues -- 0.14814 0.15036 0.15473 0.15996 0.16272 Alpha virt. eigenvalues -- 0.17075 0.17239 0.17614 0.18553 0.19509 Alpha virt. eigenvalues -- 0.20279 0.20557 0.20891 0.21548 0.21889 Alpha virt. eigenvalues -- 0.22841 0.23788 0.24467 0.24749 0.25641 Alpha virt. eigenvalues -- 0.26786 0.28331 0.28623 0.28886 0.29968 Alpha virt. eigenvalues -- 0.31279 0.31441 0.32434 0.33420 0.34652 Alpha virt. eigenvalues -- 0.36244 0.37021 0.38064 0.38185 0.38981 Alpha virt. eigenvalues -- 0.40218 0.41912 0.43510 0.44908 0.46797 Alpha virt. eigenvalues -- 0.47310 0.48086 0.49047 0.49491 0.50070 Alpha virt. eigenvalues -- 0.50509 0.51525 0.52000 0.52089 0.52728 Alpha virt. eigenvalues -- 0.53553 0.53675 0.53900 0.54551 0.54955 Alpha virt. eigenvalues -- 0.55421 0.55827 0.56109 0.56744 0.57078 Alpha virt. eigenvalues -- 0.57109 0.57441 0.57766 0.58514 0.58580 Alpha virt. eigenvalues -- 0.58685 0.59389 0.59970 0.60362 0.60860 Alpha virt. eigenvalues -- 0.61875 0.62024 0.62809 0.63860 0.63985 Alpha virt. eigenvalues -- 0.64247 0.64742 0.64919 0.65400 0.67226 Alpha virt. eigenvalues -- 0.68607 0.68688 0.69546 0.70319 0.71287 Alpha virt. eigenvalues -- 0.71473 0.72088 0.72726 0.73736 0.74519 Alpha virt. eigenvalues -- 0.75343 0.75663 0.76076 0.76346 0.76994 Alpha virt. eigenvalues -- 0.77537 0.77836 0.78356 0.78725 0.79548 Alpha virt. eigenvalues -- 0.79963 0.80187 0.80277 0.80959 0.81751 Alpha virt. eigenvalues -- 0.81850 0.82700 0.83091 0.83952 0.84430 Alpha virt. eigenvalues -- 0.84666 0.85253 0.85851 0.86352 0.86627 Alpha virt. eigenvalues -- 0.87022 0.87365 0.88083 0.88351 0.89506 Alpha virt. eigenvalues -- 0.90437 0.91162 0.91948 0.92497 0.92916 Alpha virt. eigenvalues -- 0.94259 0.94430 0.95164 0.96977 0.97002 Alpha virt. eigenvalues -- 0.98714 0.99089 1.00599 1.00895 1.01382 Alpha virt. eigenvalues -- 1.03572 1.04069 1.05363 1.07295 1.08821 Alpha virt. eigenvalues -- 1.09019 1.10243 1.10503 1.10921 1.12767 Alpha virt. eigenvalues -- 1.13421 1.13920 1.15620 1.16167 1.16714 Alpha virt. eigenvalues -- 1.17517 1.18961 1.19405 1.20154 1.20305 Alpha virt. eigenvalues -- 1.21066 1.22573 1.23425 1.25705 1.25985 Alpha virt. eigenvalues -- 1.26894 1.27204 1.27848 1.28375 1.29356 Alpha virt. eigenvalues -- 1.30183 1.31579 1.32542 1.33052 1.33278 Alpha virt. eigenvalues -- 1.33593 1.33788 1.34218 1.34388 1.35380 Alpha virt. eigenvalues -- 1.36113 1.37115 1.38327 1.38874 1.39781 Alpha virt. eigenvalues -- 1.41042 1.42312 1.43028 1.44115 1.44900 Alpha virt. eigenvalues -- 1.46094 1.46411 1.47373 1.48441 1.48881 Alpha virt. eigenvalues -- 1.49963 1.51200 1.51760 1.53587 1.53974 Alpha virt. eigenvalues -- 1.54895 1.56245 1.58719 1.61139 1.61307 Alpha virt. eigenvalues -- 1.61791 1.64387 1.65697 1.67488 1.67686 Alpha virt. eigenvalues -- 1.68994 1.72581 1.72852 1.73555 1.73990 Alpha virt. eigenvalues -- 1.75321 1.75764 1.76671 1.77395 1.78299 Alpha virt. eigenvalues -- 1.78596 1.79315 1.80100 1.80870 1.81185 Alpha virt. eigenvalues -- 1.81985 1.82313 1.83138 1.84608 1.85027 Alpha virt. eigenvalues -- 1.85809 1.86385 1.86662 1.88220 1.88470 Alpha virt. eigenvalues -- 1.89306 1.90302 1.90962 1.91455 1.91830 Alpha virt. eigenvalues -- 1.92130 1.92209 1.92582 1.93095 1.93833 Alpha virt. eigenvalues -- 1.94583 1.96046 1.96286 1.96575 1.97545 Alpha virt. eigenvalues -- 1.98115 1.99681 2.01183 2.01210 2.02934 Alpha virt. eigenvalues -- 2.03686 2.04495 2.04978 2.06091 2.06582 Alpha virt. eigenvalues -- 2.07357 2.07990 2.08664 2.09049 2.10798 Alpha virt. eigenvalues -- 2.10883 2.11906 2.13051 2.14645 2.15121 Alpha virt. eigenvalues -- 2.16055 2.17360 2.20587 2.21625 2.22622 Alpha virt. eigenvalues -- 2.23069 2.24586 2.24733 2.26444 2.26740 Alpha virt. eigenvalues -- 2.27186 2.27739 2.28869 2.29963 2.30213 Alpha virt. eigenvalues -- 2.30806 2.32281 2.32960 2.33511 2.34094 Alpha virt. eigenvalues -- 2.35999 2.36131 2.36526 2.37093 2.37731 Alpha virt. eigenvalues -- 2.39693 2.40234 2.40988 2.41637 2.41781 Alpha virt. eigenvalues -- 2.42609 2.44311 2.45058 2.46578 2.47357 Alpha virt. eigenvalues -- 2.48156 2.49243 2.49936 2.50441 2.51154 Alpha virt. eigenvalues -- 2.52535 2.53371 2.53638 2.55386 2.56144 Alpha virt. eigenvalues -- 2.57625 2.58296 2.58854 2.59672 2.61108 Alpha virt. eigenvalues -- 2.61357 2.62015 2.63034 2.63964 2.64401 Alpha virt. eigenvalues -- 2.65350 2.66369 2.66939 2.67286 2.68105 Alpha virt. eigenvalues -- 2.69151 2.71138 2.71462 2.72814 2.73254 Alpha virt. eigenvalues -- 2.74879 2.76809 2.77987 2.78568 2.78885 Alpha virt. eigenvalues -- 2.80225 2.81751 2.82895 2.84725 2.85280 Alpha virt. eigenvalues -- 2.86090 2.86109 2.87698 2.90104 2.92109 Alpha virt. eigenvalues -- 2.93139 2.94482 2.96350 2.96886 2.98360 Alpha virt. eigenvalues -- 3.00069 3.01317 3.06367 3.08510 3.10316 Alpha virt. eigenvalues -- 3.10805 3.11408 3.12513 3.13362 3.17168 Alpha virt. eigenvalues -- 3.18280 3.22244 3.22591 3.24925 3.26745 Alpha virt. eigenvalues -- 3.30701 3.31100 3.31464 3.34524 3.38620 Alpha virt. eigenvalues -- 3.40942 3.42881 3.44173 3.46518 3.49469 Alpha virt. eigenvalues -- 3.49975 3.51328 3.51800 3.52397 3.54437 Alpha virt. eigenvalues -- 3.57347 3.58326 3.65919 3.81253 3.86292 Alpha virt. eigenvalues -- 3.86346 4.02621 4.11982 4.14069 4.14322 Alpha virt. eigenvalues -- 4.17518 4.18616 4.21395 4.22989 4.23212 Alpha virt. eigenvalues -- 4.26734 4.30501 4.33275 4.35009 4.39176 Alpha virt. eigenvalues -- 4.41012 4.46310 4.48648 4.51185 4.52304 Alpha virt. eigenvalues -- 4.53414 4.55730 4.61784 4.72619 4.73293 Alpha virt. eigenvalues -- 4.76873 4.84416 4.95206 5.00300 5.35379 Alpha virt. eigenvalues -- 5.78216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327137 -0.000065 0.000000 -0.000361 -0.000022 -0.000002 2 F -0.000065 9.154434 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.144227 0.000000 -0.000000 -0.000000 4 O -0.000361 0.000018 0.000000 8.279875 -0.002243 0.002632 5 N -0.000022 -0.000069 -0.000000 -0.002243 6.741098 0.275070 6 N -0.000002 -0.000001 -0.000000 0.002632 0.275070 6.829092 7 N -0.000000 -0.000000 0.000000 -0.000071 -0.082480 -0.068722 8 N -0.077888 -0.000000 0.000000 -0.012014 -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 -0.121101 0.460082 11 C -0.000000 0.000020 -0.000001 0.000870 0.374517 -0.105401 12 C 0.000762 -0.005361 0.000000 -0.056001 0.233678 -0.050302 13 C 0.001844 0.001143 -0.000034 0.217418 -0.052930 -0.001799 14 C -0.060040 -0.006937 0.000000 -0.049682 0.003731 -0.000007 15 C 0.001059 -0.000074 -0.000000 -0.004936 -0.000089 0.000000 16 C 0.292015 0.000245 -0.000000 -0.007427 0.000007 -0.000037 17 C 0.307069 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086334 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 -0.055501 0.003246 -0.050307 -0.003180 0.000033 27 C 0.000003 0.003009 -0.033399 -0.007678 0.000315 0.000043 28 C 0.000000 -0.000076 0.256333 0.000550 -0.000020 0.000001 29 C 0.000000 0.002991 -0.038938 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040089 0.003179 -0.000070 0.000003 0.000001 31 C -0.000013 0.251923 0.000136 0.002236 -0.000767 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005015 -0.046440 33 H -0.000000 -0.000040 -0.000001 0.000027 -0.043126 0.002947 34 H 0.000743 0.000002 0.000000 0.281717 -0.000789 0.002692 35 H -0.004970 0.014100 -0.000000 0.003380 -0.000034 -0.000002 36 H -0.028894 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 0.000127 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000756 0.012161 -0.000058 0.000019 42 H -0.000000 -0.000020 -0.000906 0.000000 0.000000 0.000000 43 H 0.000000 -0.000167 -0.000019 0.000000 0.000000 0.000000 44 H 0.000133 0.012168 -0.000000 0.003199 -0.032689 0.002747 45 H -0.001816 0.000135 -0.000000 -0.002379 -0.034115 0.003807 46 H 0.000109 -0.000006 0.000000 0.011172 -0.000002 -0.000000 47 H 0.001227 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000218 0.000075 -0.000000 0.000064 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077888 -0.000000 -0.000000 -0.000000 0.000762 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005361 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000071 -0.012014 0.000000 0.000346 0.000870 -0.056001 5 N -0.082480 -0.000014 -0.000000 -0.121101 0.374517 0.233678 6 N -0.068722 -0.000029 -0.000000 0.460082 -0.105401 -0.050302 7 N 6.788883 0.000000 0.000000 0.447836 0.503039 0.005950 8 N 0.000000 7.000889 -0.000000 0.000000 -0.000003 -0.005056 9 N 0.000000 -0.000000 6.740313 -0.000000 -0.000000 0.000000 10 C 0.447836 0.000000 -0.000000 4.737381 -0.130305 0.008799 11 C 0.503039 -0.000003 -0.000000 -0.130305 4.730179 -0.035241 12 C 0.005950 -0.005056 0.000000 0.008799 -0.035241 5.068378 13 C 0.000044 -0.001690 -0.000000 0.000240 -0.004379 0.331308 14 C -0.000000 -0.061191 0.000000 0.000006 0.000119 -0.071276 15 C 0.000000 -0.003482 -0.000000 -0.000000 -0.000001 0.004880 16 C -0.000000 0.399796 0.000000 0.000001 -0.000010 -0.006650 17 C 0.000000 -0.110505 -0.000000 0.000000 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0.000003 0.000066 0.000300 0.004823 -0.003278 -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 0.000001 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004044 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493277 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.526656 -0.021579 -0.000013 -0.000001 -0.000003 45 H -0.000000 -0.021579 0.532557 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000003 0.552026 -0.027110 -0.027137 47 H 0.000000 -0.000001 -0.000003 -0.027110 0.548818 -0.026109 48 H -0.000001 -0.000003 -0.000003 -0.027137 -0.026109 0.556820 Mulliken charges: 1 1 S 0.326056 2 F -0.331839 3 F -0.333068 4 O -0.623153 5 N -0.259724 6 N -0.306404 7 N -0.526508 8 N -0.541522 9 N -0.532199 10 C 0.186357 11 C 0.262834 12 C -0.113799 13 C 0.311417 14 C -0.141042 15 C -0.372943 16 C 0.071126 17 C -0.414333 18 C 0.305015 19 C 0.273904 20 C 0.072139 21 C -0.164142 22 C -0.137964 23 C 0.057428 24 C -0.133959 25 C -0.149989 26 C -0.049171 27 C -0.216013 28 C 0.420651 29 C -0.216323 30 C -0.205673 31 C 0.368291 32 H 0.169476 33 H 0.185396 34 H 0.360521 35 H 0.152142 36 H 0.213439 37 H 0.160713 38 H 0.185472 39 H 0.184445 40 H 0.165505 41 H 0.186460 42 H 0.185128 43 H 0.189006 44 H 0.176165 45 H 0.167515 46 H 0.145314 47 H 0.147175 48 H 0.140682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326056 2 F -0.331839 3 F -0.333068 4 O -0.262632 5 N -0.259724 6 N -0.306404 7 N -0.526508 8 N -0.541522 9 N -0.532199 10 C 0.355833 11 C 0.448230 12 C 0.229880 13 C 0.311417 14 C 0.011100 15 C 0.060228 16 C 0.071126 17 C -0.200894 18 C 0.305015 19 C 0.273904 20 C 0.072139 21 C -0.003430 22 C 0.047509 23 C 0.057428 24 C 0.050487 25 C 0.015516 26 C -0.049171 27 C -0.029553 28 C 0.420651 29 C -0.031195 30 C -0.016667 31 C 0.368291 Electronic spatial extent (au): = 99961.7541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8602 Y= 1.2208 Z= -3.3548 Tot= 11.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6020 YY= -183.5147 ZZ= -237.1748 XY= -87.4789 XZ= -83.7480 YZ= -4.9273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8285 YY= 22.9158 ZZ= -30.7443 XY= -87.4789 XZ= -83.7480 YZ= -4.9273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.4057 YYY= -4891.6160 ZZZ= -3975.2124 XYY= -905.5290 XXY= -1656.1175 XXZ= -1197.8988 XZZ= -955.0614 YZZ= -1567.1384 YYZ= -1141.4799 XYZ= -508.8556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4035.2787 YYYY= -90190.0650 ZZZZ= -60095.8695 XXXY= -2114.7212 XXXZ= -2701.2020 YYYX= -10638.8010 YYYZ= -26034.2043 ZZZX= -12108.5301 ZZZY= -24203.3010 XXYY= -15892.8442 XXZZ= -10784.4331 YYZZ= -21415.9633 XXYZ= -8318.7302 YYXZ= -4453.9331 ZZXY= -5056.8046 N-N= 3.125193200368D+03 E-N=-1.045264101343D+04 KE= 1.783702258991D+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 0.001036370 -0.000621651 0.000705048 2 9 0.001450436 -0.000469377 -0.000701780 3 9 0.003106662 -0.000835177 -0.001726874 4 8 0.003245373 0.000002998 0.000703998 5 7 0.000947167 0.001694630 -0.001993965 6 7 0.000751239 0.001605493 -0.001383468 7 7 0.002634162 0.000095824 0.000958589 8 7 0.002024925 -0.000048410 -0.000803032 9 7 0.001143006 -0.000610830 0.000991344 10 6 0.002869724 -0.000065704 0.001806336 11 6 -0.005330103 -0.002453227 -0.000133190 12 6 -0.002822982 -0.000763863 -0.000026268 13 6 -0.002199179 0.000609809 -0.000925555 14 6 -0.000096153 0.000504616 0.000091574 15 6 0.000096908 0.000203596 -0.000184779 16 6 -0.001702696 0.000448071 0.000491560 17 6 -0.000298458 0.000053437 -0.000082314 18 6 -0.000466335 0.000297185 -0.000045586 19 6 -0.001969020 0.001137663 -0.001883889 20 6 -0.000473174 0.000127036 -0.000353257 21 6 -0.000994313 0.000330087 0.000993803 22 6 -0.000434311 -0.000112646 0.001466096 23 6 0.000006304 -0.000035117 0.000110623 24 6 0.001658822 -0.000406398 -0.000903439 25 6 0.000618941 -0.000118587 -0.000219870 26 6 -0.000229162 0.000215653 0.000550717 27 6 0.000590697 0.000258960 -0.000432366 28 6 -0.003780875 0.000950262 0.002190018 29 6 0.000487009 -0.000097751 -0.000347125 30 6 -0.000216820 0.000055005 -0.000006649 31 6 -0.001069463 0.000378330 0.000387846 32 1 0.000326791 0.000021829 0.000197164 33 1 -0.000121069 -0.000049886 0.000520002 34 1 -0.001405283 -0.001393055 0.000665951 35 1 0.000462890 -0.000428143 0.000124341 36 1 -0.000297122 0.000216351 -0.000035199 37 1 0.000441430 -0.000404008 0.000082826 38 1 -0.000483460 0.000221144 -0.000236465 39 1 -0.000156056 0.000080217 -0.000424655 40 1 0.000400350 -0.000221479 0.000120044 41 1 -0.000006840 -0.000219862 -0.000420691 42 1 -0.000350571 0.000112207 0.000021588 43 1 0.000301578 -0.000060296 -0.000159863 44 1 0.000665160 -0.000353660 0.000555375 45 1 -0.000388719 0.000214637 -0.000366139 46 1 -0.000002099 -0.000405860 0.000081986 47 1 0.000237684 0.000374819 0.000032044 48 1 -0.000209365 -0.000034875 -0.000052457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330103 RMS 0.001089841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004478273 RMS 0.000681166 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=-7.10898440D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06015818 RMS(Int)= 0.00072222 Iteration 2 RMS(Cart)= 0.00121615 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00047 0.00000 -0.00157 -0.00157 3.29936 R2 3.23871 -0.00100 0.00000 -0.00307 -0.00307 3.23565 R3 2.57217 -0.00166 0.00000 -0.00315 -0.00315 2.56902 R4 2.53766 0.00364 0.00000 0.00642 0.00642 2.54409 R5 2.65595 0.00249 0.00000 0.00557 0.00557 2.66151 R6 1.83638 0.00124 0.00000 0.00234 0.00234 1.83872 R7 2.56755 0.00169 0.00000 0.00285 0.00285 2.57039 R8 2.55514 -0.00269 0.00000 -0.00513 -0.00514 2.55000 R9 2.72712 0.00223 0.00000 0.00567 0.00567 2.73279 R10 2.50522 0.00018 0.00000 0.00033 0.00033 2.50555 R11 2.56785 0.00030 0.00000 0.00088 0.00088 2.56873 R12 2.49393 0.00448 0.00000 0.00737 0.00736 2.50129 R13 2.46688 0.00065 0.00000 0.00104 0.00104 2.46792 R14 2.60490 0.00051 0.00000 0.00112 0.00112 2.60602 R15 2.20826 0.00163 0.00000 0.00133 0.00133 2.20959 R16 2.04298 0.00038 0.00000 0.00106 0.00106 2.04405 R17 2.04577 -0.00032 0.00000 -0.00089 -0.00089 2.04487 R18 2.92980 0.00002 0.00000 0.00007 0.00007 2.92988 R19 2.06591 -0.00085 0.00000 -0.00245 -0.00245 2.06346 R20 2.06507 -0.00038 0.00000 -0.00109 -0.00109 2.06398 R21 2.95450 -0.00075 0.00000 -0.00281 -0.00281 2.95170 R22 2.87276 0.00072 0.00000 0.00236 0.00236 2.87512 R23 2.88876 -0.00004 0.00000 -0.00014 -0.00014 2.88862 R24 2.83457 -0.00011 0.00000 -0.00034 -0.00034 2.83423 R25 2.06894 -0.00064 0.00000 -0.00185 -0.00185 2.06709 R26 2.06403 0.00023 0.00000 0.00067 0.00067 2.06469 R27 2.06492 -0.00040 0.00000 -0.00115 -0.00115 2.06377 R28 2.06582 0.00004 0.00000 0.00011 0.00011 2.06593 R29 2.59845 0.00016 0.00000 0.00031 0.00031 2.59877 R30 2.04178 0.00009 0.00000 0.00024 0.00024 2.04202 R31 2.76611 -0.00032 0.00000 -0.00088 -0.00088 2.76524 R32 2.69325 -0.00132 0.00000 -0.00317 -0.00317 2.69008 R33 2.65173 0.00103 0.00000 0.00228 0.00228 2.65401 R34 2.65036 0.00125 0.00000 0.00276 0.00276 2.65312 R35 2.61437 -0.00035 0.00000 -0.00072 -0.00072 2.61365 R36 2.05268 -0.00048 0.00000 -0.00136 -0.00136 2.05132 R37 2.65268 0.00105 0.00000 0.00235 0.00235 2.65503 R38 2.05037 -0.00015 0.00000 -0.00041 -0.00041 2.04996 R39 2.65009 0.00089 0.00000 0.00197 0.00197 2.65206 R40 2.61732 -0.00047 0.00000 -0.00097 -0.00097 2.61635 R41 2.05041 -0.00002 0.00000 -0.00006 -0.00006 2.05035 R42 2.04970 -0.00005 0.00000 -0.00015 -0.00015 2.04954 R43 2.63728 0.00063 0.00000 0.00139 0.00140 2.63868 R44 2.63825 0.00008 0.00000 0.00022 0.00022 2.63846 R45 2.62122 -0.00017 0.00000 -0.00036 -0.00036 2.62086 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00023 0.00000 -0.00053 -0.00053 2.62111 R48 2.62815 -0.00023 0.00000 -0.00051 -0.00051 2.62764 R49 2.04820 -0.00002 0.00000 -0.00005 -0.00005 2.04816 R50 2.61789 0.00021 0.00000 0.00045 0.00045 2.61834 R51 2.04891 -0.00020 0.00000 -0.00057 -0.00057 2.04834 A1 1.55816 0.00032 0.00000 0.00085 0.00085 1.55900 A2 1.86458 -0.00124 0.00000 -0.00770 -0.00770 1.85688 A3 1.91419 -0.00059 0.00000 -0.00306 -0.00306 1.91113 A4 2.09560 0.00178 0.00000 0.00763 0.00763 2.10323 A5 2.26876 -0.00119 0.00000 -0.00429 -0.00429 2.26448 A6 1.77307 0.00235 0.00000 0.00876 0.00876 1.78183 A7 1.77867 0.00095 0.00000 0.00559 0.00558 1.78425 A8 1.95703 -0.00107 0.00000 -0.00378 -0.00378 1.95325 A9 2.02585 -0.00238 0.00000 -0.00988 -0.00988 2.01597 A10 2.11298 0.00118 0.00000 0.00487 0.00487 2.11785 A11 2.14433 0.00120 0.00000 0.00502 0.00501 2.14935 A12 1.93289 -0.00034 0.00000 -0.00135 -0.00136 1.93153 A13 2.14041 -0.00011 0.00000 -0.00109 -0.00109 2.13932 A14 2.20986 0.00045 0.00000 0.00241 0.00240 2.21226 A15 1.95561 -0.00072 0.00000 -0.00289 -0.00289 1.95272 A16 1.90850 -0.00023 0.00000 -0.00440 -0.00439 1.90411 A17 1.85688 0.00068 0.00000 0.00670 0.00670 1.86358 A18 1.92833 0.00059 0.00000 0.00242 0.00241 1.93074 A19 1.91797 0.00001 0.00000 0.00119 0.00119 1.91916 A20 1.89435 -0.00033 0.00000 -0.00296 -0.00296 1.89139 A21 1.91935 -0.00003 0.00000 -0.00307 -0.00311 1.91624 A22 1.92651 -0.00046 0.00000 -0.00535 -0.00538 1.92113 A23 1.86132 0.00046 0.00000 0.00716 0.00717 1.86849 A24 1.91467 -0.00025 0.00000 -0.00446 -0.00448 1.91019 A25 1.90861 -0.00013 0.00000 0.00119 0.00120 1.90981 A26 1.93274 0.00043 0.00000 0.00484 0.00485 1.93760 A27 1.93456 0.00048 0.00000 0.00144 0.00144 1.93599 A28 1.93186 -0.00108 0.00000 -0.00796 -0.00796 1.92390 A29 1.88346 0.00027 0.00000 0.00320 0.00320 1.88667 A30 1.92304 0.00040 0.00000 0.00096 0.00095 1.92399 A31 1.90527 -0.00038 0.00000 -0.00040 -0.00041 1.90486 A32 1.88435 0.00029 0.00000 0.00294 0.00294 1.88729 A33 1.92032 0.00039 0.00000 0.00314 0.00314 1.92345 A34 1.93721 -0.00042 0.00000 -0.00373 -0.00373 1.93348 A35 1.93096 0.00010 0.00000 0.00098 0.00098 1.93194 A36 1.89614 -0.00007 0.00000 -0.00117 -0.00116 1.89498 A37 1.88885 -0.00001 0.00000 0.00214 0.00213 1.89098 A38 1.88918 0.00001 0.00000 -0.00133 -0.00133 1.88785 A39 1.98562 0.00038 0.00000 0.00165 0.00165 1.98727 A40 2.12811 0.00094 0.00000 0.00368 0.00367 2.13178 A41 2.16943 -0.00131 0.00000 -0.00529 -0.00530 2.16414 A42 1.93292 -0.00022 0.00000 -0.00119 -0.00119 1.93173 A43 2.10565 -0.00024 0.00000 -0.00155 -0.00156 2.10409 A44 2.24442 0.00046 0.00000 0.00279 0.00279 2.24722 A45 1.99102 0.00058 0.00000 0.00248 0.00248 1.99350 A46 2.08855 -0.00019 0.00000 -0.00083 -0.00083 2.08772 A47 2.20357 -0.00039 0.00000 -0.00164 -0.00164 2.20193 A48 2.11664 -0.00038 0.00000 -0.00156 -0.00156 2.11507 A49 2.09737 -0.00014 0.00000 -0.00061 -0.00061 2.09677 A50 2.06917 0.00052 0.00000 0.00217 0.00217 2.07134 A51 2.11220 -0.00031 0.00000 -0.00125 -0.00125 2.11094 A52 2.09378 0.00048 0.00000 0.00267 0.00267 2.09645 A53 2.07712 -0.00017 0.00000 -0.00138 -0.00138 2.07574 A54 2.09435 -0.00056 0.00000 -0.00236 -0.00236 2.09199 A55 2.10291 -0.00030 0.00000 -0.00241 -0.00241 2.10050 A56 2.08591 0.00086 0.00000 0.00478 0.00477 2.09068 A57 2.09742 -0.00043 0.00000 -0.00179 -0.00179 2.09563 A58 2.10126 -0.00077 0.00000 -0.00318 -0.00318 2.09808 A59 2.08450 0.00120 0.00000 0.00497 0.00497 2.08947 A60 2.09621 -0.00087 0.00000 -0.00379 -0.00379 2.09242 A61 2.08583 0.00090 0.00000 0.00479 0.00479 2.09062 A62 2.10114 -0.00003 0.00000 -0.00100 -0.00100 2.10014 A63 2.10991 0.00003 0.00000 0.00027 0.00027 2.11019 A64 2.07752 0.00046 0.00000 0.00284 0.00284 2.08037 A65 2.09573 -0.00050 0.00000 -0.00312 -0.00312 2.09261 A66 2.10249 0.00076 0.00000 0.00301 0.00300 2.10549 A67 2.13634 -0.00011 0.00000 -0.00047 -0.00048 2.13586 A68 2.04355 -0.00065 0.00000 -0.00237 -0.00237 2.04118 A69 2.09396 0.00003 0.00000 0.00023 0.00023 2.09418 A70 2.08620 0.00033 0.00000 0.00209 0.00208 2.08828 A71 2.10293 -0.00036 0.00000 -0.00222 -0.00223 2.10070 A72 2.07306 -0.00060 0.00000 -0.00234 -0.00234 2.07071 A73 2.07489 0.00012 0.00000 0.00053 0.00053 2.07542 A74 2.13524 0.00047 0.00000 0.00181 0.00181 2.13705 A75 2.06458 -0.00032 0.00000 -0.00161 -0.00161 2.06298 A76 2.09634 0.00053 0.00000 0.00311 0.00311 2.09945 A77 2.12226 -0.00021 0.00000 -0.00150 -0.00150 2.12076 A78 2.08080 0.00006 0.00000 0.00025 0.00025 2.08105 A79 2.12232 -0.00032 0.00000 -0.00191 -0.00191 2.12041 A80 2.08005 0.00026 0.00000 0.00166 0.00166 2.08172 A81 2.08290 -0.00049 0.00000 -0.00199 -0.00199 2.08091 A82 2.05196 0.00009 0.00000 0.00030 0.00030 2.05226 A83 2.14824 0.00040 0.00000 0.00168 0.00168 2.14992 A84 3.13954 0.00012 0.00000 0.00664 0.00664 3.14618 A85 3.14417 -0.00012 0.00000 -0.00680 -0.00680 3.13737 D1 -0.00096 -0.00002 0.00000 -0.00162 -0.00163 -0.00259 D2 3.13321 0.00007 0.00000 0.00532 0.00534 3.13854 D3 0.00506 0.00000 0.00000 0.00054 0.00055 0.00561 D4 -3.11719 -0.00006 0.00000 -0.00212 -0.00211 -3.11930 D5 1.12709 0.00066 0.00000 0.04838 0.04839 1.17548 D6 -0.98783 0.00129 0.00000 0.05944 0.05942 -0.92841 D7 -3.08841 0.00075 0.00000 0.05227 0.05227 -3.03613 D8 0.01234 -0.00002 0.00000 -0.00200 -0.00200 0.01034 D9 3.06072 -0.00007 0.00000 0.00055 0.00055 3.06128 D10 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-0.00181 -0.00180 0.00575 D29 3.13945 -0.00003 0.00000 -0.00138 -0.00138 3.13807 D30 0.90846 0.00087 0.00000 0.07832 0.07832 0.98678 D31 3.03046 0.00011 0.00000 0.06681 0.06682 3.09728 D32 -1.12987 0.00041 0.00000 0.07074 0.07074 -1.05913 D33 3.04129 0.00049 0.00000 0.07239 0.07239 3.11368 D34 -1.11990 -0.00026 0.00000 0.06088 0.06089 -1.05901 D35 1.00296 0.00003 0.00000 0.06481 0.06481 1.06776 D36 -1.15199 0.00046 0.00000 0.07100 0.07100 -1.08099 D37 0.97001 -0.00029 0.00000 0.05949 0.05950 1.02951 D38 3.09286 0.00000 0.00000 0.06342 0.06342 -3.12690 D39 -1.00583 -0.00046 0.00000 -0.02838 -0.02836 -1.03419 D40 1.13346 -0.00036 0.00000 -0.03168 -0.03166 1.10180 D41 -3.09126 -0.00045 0.00000 -0.03071 -0.03071 -3.12197 D42 -3.12353 0.00004 0.00000 -0.01818 -0.01819 3.14146 D43 -0.98424 0.00014 0.00000 -0.02149 -0.02149 -1.00573 D44 1.07422 0.00005 0.00000 -0.02052 -0.02053 1.05369 D45 1.05134 0.00009 0.00000 -0.01986 -0.01986 1.03147 D46 -3.09256 0.00019 0.00000 -0.02316 -0.02316 -3.11572 D47 -1.03410 0.00010 0.00000 -0.02220 -0.02220 -1.05630 D48 -0.04534 0.00006 0.00000 0.01822 0.01823 -0.02711 D49 3.14061 0.00000 0.00000 0.01370 0.01371 -3.12886 D50 2.02936 0.00021 0.00000 0.01926 0.01927 2.04863 D51 -1.06787 0.00015 0.00000 0.01474 0.01474 -1.05313 D52 -2.14191 0.00009 0.00000 0.01757 0.01757 -2.12434 D53 1.04405 0.00003 0.00000 0.01306 0.01304 1.05709 D54 1.00940 -0.00022 0.00000 0.00347 0.00347 1.01287 D55 3.10872 -0.00033 0.00000 0.00166 0.00166 3.11038 D56 -1.07684 -0.00053 0.00000 -0.00181 -0.00182 -1.07866 D57 -1.13500 0.00054 0.00000 0.01193 0.01194 -1.12307 D58 0.96432 0.00043 0.00000 0.01013 0.01013 0.97445 D59 3.06194 0.00023 0.00000 0.00665 0.00665 3.06859 D60 3.08170 0.00017 0.00000 0.00803 0.00803 3.08973 D61 -1.10216 0.00006 0.00000 0.00622 0.00622 -1.09594 D62 0.99546 -0.00013 0.00000 0.00274 0.00274 0.99820 D63 2.32850 -0.00001 0.00000 0.01242 0.01242 2.34092 D64 -0.82132 0.00009 0.00000 0.02014 0.02014 -0.80119 D65 -1.80870 0.00014 0.00000 0.00947 0.00948 -1.79923 D66 1.32466 0.00024 0.00000 0.01719 0.01719 1.34186 D67 0.27058 0.00009 0.00000 0.01130 0.01131 0.28188 D68 -2.87924 0.00020 0.00000 0.01902 0.01902 -2.86022 D69 -0.00817 0.00001 0.00000 0.00055 0.00055 -0.00762 D70 -3.13931 0.00001 0.00000 0.00008 0.00008 -3.13923 D71 3.11213 0.00007 0.00000 0.00341 0.00342 3.11555 D72 -0.01901 0.00007 0.00000 0.00295 0.00295 -0.01606 D73 2.98821 0.00009 0.00000 0.00716 0.00716 2.99536 D74 -0.15642 0.00010 0.00000 0.00765 0.00765 -0.14877 D75 -0.16436 0.00010 0.00000 0.00766 0.00766 -0.15670 D76 2.97419 0.00011 0.00000 0.00815 0.00815 2.98235 D77 3.13187 0.00003 0.00000 0.00160 0.00160 3.13347 D78 -0.02384 0.00010 0.00000 0.00452 0.00452 -0.01932 D79 -0.00673 0.00002 0.00000 0.00112 0.00112 -0.00561 D80 3.12074 0.00009 0.00000 0.00404 0.00404 3.12478 D81 -3.13348 -0.00003 0.00000 -0.00149 -0.00149 -3.13496 D82 0.00167 -0.00004 0.00000 -0.00178 -0.00178 -0.00010 D83 0.00516 -0.00002 0.00000 -0.00101 -0.00101 0.00415 D84 3.14031 -0.00003 0.00000 -0.00131 -0.00130 3.13901 D85 0.00322 -0.00000 0.00000 -0.00019 -0.00019 0.00303 D86 3.13861 0.00002 0.00000 0.00066 0.00066 3.13927 D87 -3.12439 -0.00007 0.00000 -0.00311 -0.00311 -3.12749 D88 0.01101 -0.00005 0.00000 -0.00226 -0.00226 0.00875 D89 -3.14107 -0.00002 0.00000 -0.00098 -0.00098 3.14114 D90 0.00195 -0.00002 0.00000 -0.00086 -0.00086 0.00109 D91 0.00666 -0.00004 0.00000 -0.00180 -0.00180 0.00487 D92 -3.13351 -0.00003 0.00000 -0.00168 -0.00168 -3.13518 D93 3.13953 0.00002 0.00000 0.00108 0.00108 3.14061 D94 -0.00078 0.00004 0.00000 0.00204 0.00204 0.00127 D95 -0.00349 0.00002 0.00000 0.00097 0.00097 -0.00253 D96 3.13939 0.00004 0.00000 0.00193 0.00193 3.14132 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13520 0.00000 0.00000 0.00025 0.00025 -3.13495 D99 3.14018 -0.00002 0.00000 -0.00099 -0.00099 3.13919 D100 0.00510 -0.00002 0.00000 -0.00071 -0.00071 0.00438 D101 -3.09966 -0.00007 0.00000 -0.00425 -0.00426 -3.10391 D102 0.02650 0.00009 0.00000 0.00298 0.00298 0.02949 D103 -0.00013 -0.00001 0.00000 0.00007 0.00007 -0.00006 D104 3.12603 0.00015 0.00000 0.00730 0.00731 3.13334 D105 -0.02954 0.00010 0.00000 0.00492 0.00491 -0.02463 D106 3.09761 0.00009 0.00000 0.00410 0.00409 3.10171 D107 -3.12819 0.00001 0.00000 0.00041 0.00042 -3.12777 D108 -0.00103 0.00000 0.00000 -0.00041 -0.00040 -0.00144 D109 3.14122 -0.00002 0.00000 -0.00113 -0.00113 3.14009 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00019 0.00000 -0.00847 -0.00846 0.00675 D112 -3.12453 -0.00016 0.00000 -0.00709 -0.00708 -3.13161 D113 -3.14138 0.00003 0.00000 0.00114 0.00114 -3.14024 D114 -0.00175 0.00005 0.00000 0.00205 0.00205 0.00030 D115 -0.00164 -0.00000 0.00000 -0.00025 -0.00025 -0.00189 D116 3.13799 0.00001 0.00000 0.00067 0.00067 3.13865 D117 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00043 -0.00043 3.14007 D119 -3.13913 -0.00002 0.00000 -0.00101 -0.00101 -3.14014 D120 0.00091 -0.00003 0.00000 -0.00136 -0.00136 -0.00045 D121 3.12827 -0.00001 0.00000 -0.00041 -0.00041 3.12786 D122 0.00087 0.00001 0.00000 0.00042 0.00041 0.00129 D123 -0.01181 -0.00000 0.00000 -0.00006 -0.00006 -0.01187 D124 -3.13921 0.00002 0.00000 0.00076 0.00076 -3.13845 Item Value Threshold Converged? Maximum Force 0.004478 0.000002 NO RMS Force 0.000681 0.000001 NO Maximum Displacement 0.288373 0.000006 NO RMS Displacement 0.060354 0.000004 NO Predicted change in Energy=-3.773444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964574 7.982201 6.699206 2 9 0 -1.995380 10.836858 2.881805 3 9 0 2.372706 9.485906 -0.043733 4 8 0 1.080624 8.366996 4.441559 5 7 0 1.121633 11.162049 5.048080 6 7 0 2.188237 10.895888 5.849104 7 7 0 2.697804 12.529861 4.356342 8 7 0 -0.483442 7.349450 6.493558 9 7 0 3.731408 4.231833 12.037086 10 6 0 3.097510 11.745961 5.392425 11 6 0 1.451001 12.128433 4.165749 12 6 0 -0.084713 10.370422 5.144794 13 6 0 -0.057264 9.155372 4.182134 14 6 0 -1.353686 8.306654 4.378902 15 6 0 -1.361678 7.097398 3.443897 16 6 0 -1.469453 7.859821 5.805916 17 6 0 -2.183503 7.298189 8.060746 18 6 0 -0.865185 7.026647 7.778796 19 6 0 2.943888 4.707560 11.315507 20 6 0 0.110362 6.437196 8.696460 21 6 0 -0.187775 6.256481 10.056942 22 6 0 0.734488 5.690064 10.918058 23 6 0 1.991099 5.290514 10.433014 24 6 0 2.302555 5.470436 9.076479 25 6 0 1.370396 6.037039 8.223887 26 6 0 0.059339 9.648877 2.747678 27 6 0 1.173001 9.322426 1.971199 28 6 0 1.286864 9.816398 0.680266 29 6 0 0.326511 10.639606 0.111142 30 6 0 -0.788130 10.972877 0.872695 31 6 0 -0.900174 10.476593 2.161472 32 1 0 4.084398 11.803752 5.831408 33 1 0 0.755610 12.504167 3.426697 34 1 0 0.949851 7.978024 5.323796 35 1 0 -2.213980 8.942414 4.150366 36 1 0 -2.730010 7.120598 8.975880 37 1 0 -1.149037 6.571836 10.450465 38 1 0 0.494771 5.556995 11.967630 39 1 0 3.272751 5.162505 8.700813 40 1 0 1.608610 6.170494 7.174250 41 1 0 1.947638 8.689631 2.385231 42 1 0 0.452302 11.008147 -0.900320 43 1 0 -1.570208 11.613383 0.481521 44 1 0 -0.947263 11.006765 4.936456 45 1 0 -0.153287 10.025390 6.178806 46 1 0 -0.480035 6.477047 3.621722 47 1 0 -2.253788 6.488549 3.605521 48 1 0 -1.352150 7.417306 2.398551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864253 0.000000 3 F 8.730115 5.428076 0.000000 4 O 4.648512 4.242034 4.799925 0.000000 5 N 5.434587 3.809760 5.504653 2.860397 0.000000 6 N 5.980276 5.129425 6.061980 3.098916 1.360193 7 N 7.631038 5.202547 5.360224 4.466763 2.198573 8 N 2.568790 5.243352 7.447026 2.773518 4.381961 9 N 9.348497 12.658659 13.243774 9.045345 10.182585 10 C 7.254131 5.750410 5.931694 4.048380 2.088927 11 C 6.565588 3.897976 5.054920 3.789678 1.349404 12 C 4.051345 2.998222 5.808793 2.422037 1.446132 13 C 4.020502 2.876551 4.885893 1.408413 2.483227 14 C 2.843244 3.009154 5.902231 2.435864 3.837745 15 C 3.734862 3.834200 5.640403 2.927806 5.026095 16 C 1.745947 4.205922 7.185035 2.936254 4.265297 17 C 1.712231 6.275269 9.551320 4.989528 5.910118 18 C 2.546769 6.306788 8.816112 4.088992 5.339083 19 C 8.181897 11.536551 12.336578 8.007146 9.179416 20 C 3.978856 7.589558 9.529102 4.771762 6.054550 21 C 4.686482 8.702292 10.909118 6.131527 7.132169 22 C 6.060995 9.925877 11.715504 7.016467 8.034248 23 C 6.763519 10.182078 11.291995 6.796413 8.014263 24 C 6.301035 9.254444 9.965299 5.600505 7.072272 25 C 4.990018 7.931240 9.014036 4.451817 6.034349 26 C 5.247517 2.377217 3.629077 2.357006 2.951273 27 C 6.424156 3.627857 2.350738 2.650294 3.585255 28 C 7.593856 4.081818 1.346273 4.036165 4.573389 29 C 7.829152 3.620312 2.354129 4.948328 5.027775 30 C 6.901397 2.347866 3.611344 4.797880 4.595305 31 C 5.574475 1.359466 4.068922 3.684123 3.590273 32 H 8.065068 6.826327 6.543667 4.771334 3.131032 33 H 6.707999 3.262632 4.875324 4.272208 2.136384 34 H 4.149035 4.776049 5.754006 0.973007 3.200554 35 H 2.825240 2.290405 6.238873 3.357129 4.105970 36 H 2.445532 7.175516 10.629478 6.052644 6.826133 37 H 4.399687 8.728765 11.446513 6.655895 7.443908 38 H 6.753146 10.799538 12.776377 8.054878 8.926912 39 H 7.131713 9.685678 9.796375 5.763283 7.346039 40 H 4.941858 7.293065 7.979666 3.545559 5.447327 41 H 6.575763 4.517141 2.591255 2.254837 3.726379 42 H 8.864772 4.508321 2.595942 5.992174 5.987918 43 H 7.334122 2.558344 4.510944 5.766094 5.320073 44 H 4.040398 2.312793 6.175555 3.365357 2.077716 45 H 3.514081 3.862901 6.737334 2.700154 2.048403 46 H 4.231942 4.674580 5.534159 2.584511 5.152580 47 H 3.508148 4.415692 6.611025 3.917375 5.942731 48 H 4.627597 3.512921 4.911049 3.315748 5.211785 6 7 8 9 10 6 N 0.000000 7 N 2.271093 0.000000 8 N 4.486692 6.443964 0.000000 9 N 9.223998 11.354270 7.629889 0.000000 10 C 1.325880 1.359313 5.776246 10.050645 0.000000 11 C 2.212774 1.323626 5.656805 11.380444 2.088543 12 C 2.436897 3.609326 3.332329 9.987429 3.475625 13 C 3.294003 4.359807 2.964062 10.014767 4.257764 14 C 4.627185 5.852397 2.478979 10.055354 5.715698 15 C 5.728476 6.842777 3.183593 10.392012 6.729803 16 C 4.753763 6.424685 1.305967 8.890374 6.010842 17 C 6.078397 8.057304 2.312772 7.758866 7.402142 18 C 5.293214 7.395501 1.379045 6.860954 6.608301 19 C 8.291440 10.472770 6.478994 1.169265 9.200304 20 C 5.683742 7.915304 2.457150 5.397721 6.929840 21 C 6.698912 8.954255 3.738944 4.835304 7.917398 22 C 7.410012 9.679543 4.879868 3.515707 8.531728 23 C 7.243708 9.478054 5.087424 2.592784 8.264652 24 C 6.313837 8.501258 4.238390 3.512969 7.320275 25 C 5.469632 7.673112 2.855377 4.834628 6.602416 26 C 3.963090 4.224851 4.428724 11.363167 4.541248 27 C 4.306347 4.278033 5.204629 11.566402 4.613246 28 C 5.356739 4.781962 6.558520 12.889551 5.404266 29 C 6.037873 5.217070 7.226090 13.959979 6.065839 30 C 5.799080 5.168339 6.694488 13.802592 6.010309 31 C 4.828324 4.688156 5.359073 12.568864 5.294509 32 H 2.102369 2.150743 6.414390 9.796377 1.081662 33 H 3.241456 2.153374 6.124703 12.305514 3.150152 34 H 3.213017 4.970968 1.953913 8.175529 4.337569 35 H 5.106984 6.085871 3.320067 10.942466 6.133067 36 H 6.943968 8.947705 3.355796 7.711412 8.258034 37 H 7.141943 9.350646 4.087152 5.640189 8.389786 38 H 8.295056 10.554900 5.842538 3.498099 9.397386 39 H 6.494620 8.572218 4.874801 3.493885 7.370077 40 H 4.941793 7.040489 2.495989 5.649058 6.039665 41 H 4.113863 4.381255 4.958284 10.780172 4.439209 42 H 6.969993 5.915267 8.302477 14.968215 6.865868 43 H 6.591787 5.836959 7.450287 14.701208 6.776588 44 H 3.267503 3.992852 4.001955 10.872379 4.136968 45 H 2.519763 4.209806 2.714539 9.109095 3.761176 46 H 5.622015 6.875673 3.001423 9.674482 6.610270 47 H 6.647547 7.847257 3.495145 10.583319 7.711667 48 H 6.044930 6.809793 4.186687 11.353025 6.892025 11 12 13 14 15 11 C 0.000000 12 C 2.531314 0.000000 13 C 3.333800 1.550424 0.000000 14 C 4.745282 2.540870 1.561970 0.000000 15 C 5.808919 3.903380 2.545927 1.528594 0.000000 16 C 5.425887 2.942398 2.511852 1.499810 2.484358 17 C 7.191097 4.727188 4.797255 3.906606 4.693721 18 C 6.666862 4.327578 4.256781 3.665560 4.363813 19 C 10.412354 8.906072 8.926083 8.918470 9.285014 20 C 7.396947 5.303079 5.272164 4.927435 5.494742 21 C 8.477709 6.408145 6.552402 6.148389 6.768867 22 C 9.357332 7.477126 7.616292 7.346263 7.889080 23 C 9.291257 7.621006 7.629313 7.545658 7.959504 24 C 8.316810 6.720644 6.565220 6.593896 6.913725 25 C 7.319841 5.511476 5.300753 5.230267 5.606862 26 C 3.177396 2.507497 1.521449 2.541475 3.002341 27 C 3.573095 3.570972 2.535683 3.634966 3.680242 28 C 4.185813 4.703209 3.808768 4.788710 4.695252 29 C 4.463286 5.057590 4.350081 5.145824 5.148249 30 C 4.146471 4.371336 3.845761 4.440956 4.686082 31 C 3.503387 3.094586 2.557186 3.135492 3.643701 32 H 3.132829 4.461766 5.185304 6.626630 7.583516 33 H 1.082101 2.865461 3.527871 4.793217 5.806578 34 H 4.337986 2.612648 1.924531 2.511395 3.106878 35 H 4.856238 2.749886 2.167438 1.093857 2.151650 36 H 8.105346 5.677691 5.853536 4.942995 5.698746 37 H 8.782576 6.611520 6.867213 6.317860 7.029469 38 H 10.245366 8.369944 8.594592 8.280472 8.858514 39 H 8.509391 7.144244 6.888428 7.068841 7.270276 40 H 6.676298 4.962401 4.542840 4.599169 4.857705 41 H 3.904132 3.817157 2.732289 3.875582 3.821982 42 H 5.283701 6.102334 5.433578 6.199181 6.120188 43 H 4.792339 5.049531 4.693118 5.115752 5.404930 44 H 2.757499 1.091939 2.188323 2.786870 4.205071 45 H 3.323993 1.092213 2.180103 2.763089 4.184862 46 H 5.996918 4.199332 2.768794 2.164267 1.092589 47 H 6.771087 4.705655 3.502735 2.171131 1.092099 48 H 5.759805 4.227190 2.806915 2.170883 1.093243 16 17 18 19 20 16 C 0.000000 17 C 2.430958 0.000000 18 C 2.225213 1.375207 0.000000 19 C 7.731101 6.602649 5.691707 0.000000 20 C 3.588164 2.531256 1.463301 4.228465 0.000000 21 C 4.720659 3.008801 2.498397 3.713550 1.404441 22 C 5.974881 4.389187 3.768338 2.450455 2.425539 23 C 6.323511 5.204394 4.268183 1.423530 2.804937 24 C 5.534780 4.949456 3.760365 2.450823 2.425850 25 C 4.151369 3.774562 2.485006 3.715037 1.403972 26 C 3.858853 6.227742 5.748303 10.302666 6.760585 27 C 4.881273 7.241977 6.569092 10.571145 7.394787 28 C 6.139851 8.535591 7.924844 11.914458 8.778526 29 C 6.586587 8.981171 8.559586 12.945177 9.561100 30 C 5.872988 8.192587 7.954426 12.737130 9.087958 31 C 4.522560 6.822802 6.592244 11.482810 7.748805 32 H 6.811792 8.034713 7.149225 9.040577 7.266457 33 H 5.672877 7.564059 7.181292 11.305262 8.061940 34 H 2.469705 4.215564 3.197889 7.111450 3.801809 35 H 2.113568 4.242107 4.319133 9.791672 5.687323 36 H 3.490577 1.080592 2.217975 6.594674 2.934762 37 H 4.830467 2.703417 2.724930 4.579941 2.163504 38 H 6.864977 5.046647 4.642810 2.673009 3.409264 39 H 6.176119 5.894195 4.631161 2.674275 3.409627 40 H 3.768373 4.054343 2.686658 4.590550 2.152440 41 H 4.905729 7.156389 6.306189 9.828490 6.948428 42 H 7.653673 10.050471 9.639251 13.968960 10.635258 43 H 6.515256 8.743094 8.647857 13.617735 9.854057 44 H 3.306342 5.004299 4.891520 9.773092 6.011419 45 H 2.561451 3.886013 3.472639 8.016078 4.391267 46 H 2.767980 4.825040 4.210898 8.605153 5.109121 47 H 2.708746 4.528741 4.431026 9.467399 5.613333 48 H 3.437981 5.724141 5.416344 10.262104 6.539359 21 22 23 24 25 21 C 0.000000 22 C 1.383083 0.000000 23 C 2.412885 1.404984 0.000000 24 C 2.789429 2.428679 1.403411 0.000000 25 C 2.415810 2.789861 2.413050 1.384511 0.000000 26 C 8.061932 9.104018 9.043861 7.908547 6.689777 27 C 8.753911 9.666055 9.408927 8.160804 7.066034 28 C 10.137535 11.051884 10.774770 9.508702 8.437817 29 C 10.880956 11.893437 11.744133 10.535764 9.385625 30 C 10.341915 11.451454 11.463554 10.350423 9.113823 31 C 8.980830 10.112407 10.182008 9.117917 7.849714 32 H 8.177946 8.629779 8.244934 7.335962 6.807697 33 H 9.158804 10.126842 10.131717 9.153493 8.075564 34 H 5.163387 6.047885 5.866090 4.711734 3.514941 35 H 6.797601 8.066777 8.395875 7.531289 6.154879 36 H 2.894538 4.221519 5.268900 5.297156 4.307311 37 H 1.085512 2.131626 3.391540 3.874843 3.404586 38 H 2.146131 1.084791 2.159874 3.410913 3.874632 39 H 3.874417 3.411345 2.158596 1.085001 2.147375 40 H 3.397691 3.874403 3.397088 2.142456 1.084571 41 H 8.326784 9.125692 8.736286 7.433840 6.438894 42 H 11.960335 12.962859 12.786856 11.559680 10.431011 43 H 11.058761 12.219600 12.316403 11.251995 9.984338 44 H 7.025766 8.177723 8.457047 7.638851 6.393506 45 H 5.407938 6.484111 6.716824 5.930874 4.734016 46 H 6.445628 7.438476 7.342211 6.205679 4.979722 47 H 6.778134 7.939809 8.128285 7.192232 5.887944 48 H 7.832894 8.939766 8.958412 7.857601 6.576621 26 27 28 29 30 26 C 0.000000 27 C 1.396328 0.000000 28 C 2.410202 1.386897 0.000000 29 C 2.829177 2.431321 1.387029 0.000000 30 C 2.446781 2.788680 2.383290 1.390488 0.000000 31 C 1.396215 2.380412 2.722676 2.394823 1.385568 32 H 5.509444 5.434558 6.189510 6.942506 7.001480 33 H 3.016379 3.523658 3.879332 3.828005 3.354238 34 H 3.197053 3.618994 5.005554 5.885943 5.639328 35 H 2.763079 4.045345 5.006132 5.064572 4.110835 36 H 7.277580 8.315473 9.603116 10.015454 9.180009 37 H 8.382201 9.211708 10.579111 11.208282 10.546711 38 H 10.096565 10.703602 12.090265 12.901067 12.412703 39 H 8.117473 8.185450 9.483230 10.604782 10.560805 40 H 5.839001 6.098866 7.454393 8.456017 8.277490 41 H 2.148766 1.082550 2.147821 3.406161 3.871099 42 H 3.912790 3.406859 2.148258 1.083837 2.164139 43 H 3.413235 3.872057 3.381052 2.164016 1.083933 44 H 2.765476 4.015628 4.952116 5.004094 4.067017 45 H 3.458267 4.467343 5.687851 6.117517 5.427299 46 H 3.333974 3.681431 4.788044 5.504687 5.278689 47 H 4.009255 4.737589 5.671677 6.008319 5.452127 48 H 2.663475 3.191942 3.958856 4.293408 3.910043 31 32 33 34 35 31 C 0.000000 32 H 6.330540 0.000000 33 H 2.907485 4.165819 0.000000 34 H 4.434606 4.971846 4.911485 0.000000 35 H 2.834695 7.119180 4.693426 3.509531 0.000000 36 H 7.813269 8.846230 8.480907 5.254928 5.183713 37 H 9.166050 8.723387 9.389012 5.715368 6.815056 38 H 11.059342 9.463646 11.012664 7.085831 8.939128 39 H 9.402969 7.280001 9.383618 4.972651 8.068364 40 H 7.068552 6.298122 7.408588 2.669327 5.607103 41 H 3.369471 5.112693 4.129923 3.183885 4.527545 42 H 3.389146 7.690337 4.588371 6.940377 6.073364 43 H 2.136228 7.786662 3.857070 6.558518 4.583552 44 H 2.825568 5.172401 2.724217 3.594766 2.546381 45 H 4.111009 4.608821 3.813729 2.477834 3.087695 46 H 4.278460 7.354627 6.155569 2.682268 3.060075 47 H 4.452196 8.566129 6.728753 3.928652 2.513940 48 H 3.101568 7.783409 5.601418 3.764395 2.477410 36 37 38 39 40 36 H 0.000000 37 H 2.230474 0.000000 38 H 4.668472 2.456379 0.000000 39 H 6.320041 4.959809 4.306377 0.000000 40 H 4.792931 4.301079 4.959184 2.473015 0.000000 41 H 8.232794 8.895080 10.185607 7.354122 5.421779 42 H 11.080590 12.291683 13.975014 11.589143 9.483598 43 H 9.679070 11.179197 13.148181 11.516286 9.193615 44 H 5.881958 7.079096 9.012040 8.132298 5.910137 45 H 4.785493 5.582618 7.341459 6.461107 4.353781 46 H 5.843248 6.862090 8.452865 6.450472 4.132417 47 H 5.428354 6.934023 8.851398 7.633022 5.268312 48 H 6.726648 8.098728 9.921650 8.135868 5.755688 41 42 43 44 45 41 H 0.000000 42 H 4.290268 0.000000 43 H 4.954562 2.523161 0.000000 44 H 4.500923 6.002228 4.538997 0.000000 45 H 4.537548 7.172627 6.081812 1.771137 0.000000 46 H 3.509705 6.469079 6.118111 4.739744 4.385907 47 H 4.897535 6.931977 6.040744 4.888013 4.852128 48 H 3.536606 5.199301 4.618400 4.414647 4.746546 46 47 48 46 H 0.000000 47 H 1.773864 0.000000 48 H 1.772235 1.769836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364152 0.0723829 0.0650690 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.3636870825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.017264 -0.008884 0.012439 Rot= 1.000000 0.000387 0.000316 -0.000114 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2558 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1354 730. Error on total polarization charges = 0.01011 SCF Done: E(RM06L) = -1795.28902672 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000905926 -0.000313775 -0.000417382 2 9 0.000264209 -0.000346259 -0.000025747 3 9 0.000931809 -0.000319602 -0.000540368 4 8 0.002377967 0.002124732 -0.002618991 5 7 0.002733695 0.000690632 0.000989625 6 7 -0.000154461 -0.001173806 0.001190099 7 7 0.000545083 0.001380349 -0.000760145 8 7 -0.000703719 -0.000821277 0.001215027 9 7 -0.000087434 -0.000206133 0.000212194 10 6 -0.002493349 -0.000208266 -0.001194358 11 6 0.000081168 -0.000284899 0.000538154 12 6 -0.000419828 -0.000230826 -0.000539317 13 6 -0.000520785 0.000175447 0.000110567 14 6 0.000609806 0.000048537 -0.000476226 15 6 -0.000157529 -0.000013174 -0.000078740 16 6 -0.002318256 0.001108515 0.000047251 17 6 0.000336133 -0.000024167 -0.000232430 18 6 0.000117585 -0.000216417 0.000802630 19 6 0.000381035 0.000317779 -0.000352037 20 6 0.000097159 -0.000055105 -0.000039405 21 6 -0.000104430 0.000076614 -0.000235678 22 6 0.000333174 -0.000162168 0.000054315 23 6 -0.000444602 -0.000052008 0.000225768 24 6 0.000331274 -0.000179489 0.000159526 25 6 -0.000389466 0.000236424 0.000094943 26 6 -0.000042283 -0.000621247 0.000215511 27 6 -0.000024461 -0.000095842 0.000225094 28 6 -0.001402876 0.000481751 0.000996765 29 6 0.000541614 -0.000135563 -0.000321407 30 6 -0.000096639 -0.000081281 0.000126465 31 6 -0.000609037 -0.000128697 0.000249241 32 1 -0.000245510 -0.000074979 -0.000089422 33 1 0.000267116 0.000210573 -0.000023441 34 1 -0.000607899 -0.001268051 0.000786697 35 1 -0.000155177 0.000121735 -0.000158647 36 1 -0.000002706 0.000075342 -0.000115688 37 1 0.000031799 -0.000062151 -0.000022499 38 1 0.000014488 0.000004689 -0.000083235 39 1 -0.000106429 0.000015717 0.000042754 40 1 0.000052671 -0.000127187 0.000076711 41 1 0.000070464 -0.000115530 0.000040257 42 1 -0.000120358 0.000035677 0.000042997 43 1 0.000031152 0.000003529 -0.000044531 44 1 0.000204152 0.000372295 -0.000031217 45 1 0.000068849 -0.000039793 -0.000170135 46 1 -0.000002266 -0.000026131 0.000019049 47 1 -0.000059940 -0.000103006 0.000006756 48 1 -0.000058888 0.000006495 0.000102648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733695 RMS 0.000660785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334785 RMS 0.000536699 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= -2.22D-04 DEPred=-3.77D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4662D-01 Trust test= 5.90D-01 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00199 0.00310 0.00387 0.00534 0.00782 Eigenvalues --- 0.01024 0.01222 0.01274 0.01304 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 0.04200 0.04383 Eigenvalues --- 0.04717 0.05080 0.05370 0.05590 0.05633 Eigenvalues --- 0.05821 0.06534 0.07266 0.09466 0.12641 Eigenvalues --- 0.15438 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 0.16376 Eigenvalues --- 0.17134 0.17550 0.18382 0.21958 0.22069 Eigenvalues --- 0.22377 0.22853 0.23410 0.23503 0.23664 Eigenvalues --- 0.23847 0.24403 0.24495 0.24682 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26317 0.27589 0.29309 0.29553 Eigenvalues --- 0.30186 0.31546 0.33182 0.33909 0.34345 Eigenvalues --- 0.34443 0.34481 0.34487 0.34553 0.35064 Eigenvalues --- 0.35286 0.35393 0.35407 0.35441 0.35495 Eigenvalues --- 0.35533 0.35674 0.35697 0.35928 0.36070 Eigenvalues --- 0.36628 0.38528 0.41424 0.41684 0.42276 Eigenvalues --- 0.42976 0.43072 0.44127 0.45140 0.45276 Eigenvalues --- 0.46434 0.46648 0.46692 0.46925 0.47167 Eigenvalues --- 0.47666 0.48018 0.48361 0.48592 0.50917 Eigenvalues --- 0.52133 0.52971 0.53539 0.55549 0.58128 Eigenvalues --- 0.61414 0.63574 1.22200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.84590265D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14977 -0.14977 Iteration 1 RMS(Cart)= 0.09226583 RMS(Int)= 0.00169632 Iteration 2 RMS(Cart)= 0.00292671 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29936 -0.00092 -0.00023 -0.00304 -0.00327 3.29609 R2 3.23565 0.00005 -0.00046 -0.00186 -0.00232 3.23333 R3 2.56902 -0.00032 -0.00047 -0.00232 -0.00279 2.56623 R4 2.54409 0.00112 0.00096 0.00527 0.00623 2.55032 R5 2.66151 0.00061 0.00083 0.00431 0.00515 2.66666 R6 1.83872 0.00130 0.00035 0.00319 0.00354 1.84225 R7 2.57039 -0.00106 0.00043 0.00023 0.00066 2.57105 R8 2.55000 0.00030 -0.00077 -0.00264 -0.00341 2.54660 R9 2.73279 0.00086 0.00085 0.00499 0.00584 2.73863 R10 2.50555 -0.00002 0.00005 0.00016 0.00021 2.50576 R11 2.56873 0.00009 0.00013 0.00064 0.00077 2.56950 R12 2.50129 -0.00085 0.00110 0.00339 0.00449 2.50578 R13 2.46792 0.00129 0.00016 0.00214 0.00230 2.47022 R14 2.60602 0.00038 0.00017 0.00127 0.00143 2.60745 R15 2.20959 0.00016 0.00020 0.00088 0.00108 2.21067 R16 2.04405 -0.00026 0.00016 0.00009 0.00025 2.04430 R17 2.04487 -0.00008 -0.00013 -0.00070 -0.00083 2.04404 R18 2.92988 0.00043 0.00001 0.00119 0.00120 2.93108 R19 2.06346 0.00006 -0.00037 -0.00132 -0.00169 2.06177 R20 2.06398 -0.00015 -0.00016 -0.00097 -0.00113 2.06285 R21 2.95170 0.00144 -0.00042 0.00230 0.00188 2.95358 R22 2.87512 -0.00137 0.00035 -0.00190 -0.00155 2.87357 R23 2.88862 0.00008 -0.00002 0.00012 0.00009 2.88872 R24 2.83423 0.00160 -0.00005 0.00342 0.00337 2.83760 R25 2.06709 0.00023 -0.00028 -0.00062 -0.00090 2.06619 R26 2.06469 0.00002 0.00010 0.00043 0.00053 2.06523 R27 2.06377 0.00011 -0.00017 -0.00046 -0.00063 2.06314 R28 2.06593 -0.00010 0.00002 -0.00014 -0.00012 2.06580 R29 2.59877 -0.00045 0.00005 -0.00055 -0.00051 2.59826 R30 2.04202 -0.00011 0.00004 -0.00008 -0.00004 2.04198 R31 2.76524 0.00023 -0.00013 -0.00006 -0.00019 2.76505 R32 2.69008 0.00006 -0.00047 -0.00177 -0.00225 2.68784 R33 2.65401 -0.00007 0.00034 0.00124 0.00158 2.65559 R34 2.65312 -0.00015 0.00041 0.00140 0.00181 2.65493 R35 2.61365 0.00027 -0.00011 -0.00002 -0.00012 2.61352 R36 2.05132 -0.00005 -0.00020 -0.00092 -0.00112 2.05020 R37 2.65503 -0.00025 0.00035 0.00099 0.00134 2.65638 R38 2.04996 -0.00008 -0.00006 -0.00042 -0.00048 2.04948 R39 2.65206 -0.00013 0.00030 0.00096 0.00125 2.65331 R40 2.61635 0.00028 -0.00015 -0.00016 -0.00030 2.61604 R41 2.05035 -0.00012 -0.00001 -0.00027 -0.00028 2.05007 R42 2.04954 -0.00008 -0.00002 -0.00025 -0.00028 2.04926 R43 2.63868 -0.00048 0.00021 0.00003 0.00024 2.63892 R44 2.63846 -0.00029 0.00003 -0.00035 -0.00032 2.63815 R45 2.62086 -0.00029 -0.00005 -0.00068 -0.00073 2.62012 R46 2.04572 0.00013 -0.00002 0.00021 0.00019 2.04591 R47 2.62111 -0.00012 -0.00008 -0.00048 -0.00056 2.62054 R48 2.62764 0.00027 -0.00008 0.00016 0.00008 2.62772 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00012 2.04804 R50 2.61834 0.00003 0.00007 0.00034 0.00040 2.61875 R51 2.04834 -0.00001 -0.00009 -0.00035 -0.00043 2.04790 A1 1.55900 0.00068 0.00013 0.00225 0.00238 1.56139 A2 1.85688 -0.00001 -0.00115 -0.00460 -0.00576 1.85113 A3 1.91113 0.00092 -0.00046 0.00088 0.00042 1.91155 A4 2.10323 -0.00015 0.00114 0.00431 0.00544 2.10867 A5 2.26448 -0.00076 -0.00064 -0.00454 -0.00519 2.25928 A6 1.78183 -0.00175 0.00131 -0.00023 0.00108 1.78291 A7 1.78425 -0.00153 0.00084 -0.00137 -0.00053 1.78372 A8 1.95325 0.00081 -0.00057 0.00054 -0.00003 1.95323 A9 2.01597 0.00198 -0.00148 0.00047 -0.00101 2.01496 A10 2.11785 -0.00105 0.00073 -0.00055 0.00018 2.11802 A11 2.14935 -0.00093 0.00075 0.00006 0.00081 2.15016 A12 1.93153 0.00037 -0.00020 0.00027 0.00006 1.93159 A13 2.13932 0.00015 -0.00016 0.00032 0.00014 2.13947 A14 2.21226 -0.00052 0.00036 -0.00067 -0.00032 2.21194 A15 1.95272 0.00142 -0.00043 0.00321 0.00278 1.95550 A16 1.90411 -0.00070 -0.00066 -0.00420 -0.00486 1.89925 A17 1.86358 -0.00044 0.00100 0.00119 0.00219 1.86577 A18 1.93074 0.00007 0.00036 0.00412 0.00449 1.93523 A19 1.91916 -0.00064 0.00018 -0.00293 -0.00275 1.91641 A20 1.89139 0.00024 -0.00044 -0.00169 -0.00213 1.88926 A21 1.91624 -0.00036 -0.00047 -0.00025 -0.00072 1.91552 A22 1.92113 0.00184 -0.00081 0.00875 0.00794 1.92907 A23 1.86849 -0.00106 0.00107 -0.00393 -0.00285 1.86564 A24 1.91019 -0.00053 -0.00067 -0.00253 -0.00321 1.90698 A25 1.90981 0.00129 0.00018 0.00318 0.00335 1.91316 A26 1.93760 -0.00117 0.00073 -0.00519 -0.00446 1.93314 A27 1.93599 -0.00057 0.00022 0.00294 0.00311 1.93910 A28 1.92390 0.00233 -0.00119 0.01069 0.00948 1.93337 A29 1.88667 -0.00073 0.00048 -0.00548 -0.00497 1.88169 A30 1.92399 -0.00076 0.00014 0.00199 0.00208 1.92607 A31 1.90486 0.00050 -0.00006 -0.00369 -0.00375 1.90111 A32 1.88729 -0.00080 0.00044 -0.00703 -0.00657 1.88072 A33 1.92345 0.00001 0.00047 0.00192 0.00239 1.92585 A34 1.93348 0.00006 -0.00056 -0.00199 -0.00255 1.93093 A35 1.93194 -0.00006 0.00015 0.00034 0.00049 1.93242 A36 1.89498 -0.00004 -0.00017 -0.00092 -0.00110 1.89388 A37 1.89098 0.00004 0.00032 0.00155 0.00186 1.89284 A38 1.88785 -0.00001 -0.00020 -0.00090 -0.00110 1.88675 A39 1.98727 -0.00103 0.00025 -0.00178 -0.00154 1.98572 A40 2.13178 -0.00090 0.00055 -0.00059 -0.00007 2.13171 A41 2.16414 0.00193 -0.00079 0.00236 0.00155 2.16568 A42 1.93173 0.00020 -0.00018 -0.00046 -0.00064 1.93109 A43 2.10409 -0.00018 -0.00023 -0.00144 -0.00167 2.10243 A44 2.24722 -0.00002 0.00042 0.00189 0.00231 2.24953 A45 1.99350 -0.00066 0.00037 -0.00054 -0.00017 1.99332 A46 2.08772 0.00054 -0.00012 0.00112 0.00100 2.08872 A47 2.20193 0.00012 -0.00025 -0.00060 -0.00084 2.20109 A48 2.11507 -0.00006 -0.00023 -0.00110 -0.00134 2.11374 A49 2.09677 0.00028 -0.00009 0.00045 0.00036 2.09713 A50 2.07134 -0.00022 0.00033 0.00065 0.00098 2.07232 A51 2.11094 0.00010 -0.00019 -0.00044 -0.00063 2.11032 A52 2.09645 -0.00004 0.00040 0.00147 0.00186 2.09831 A53 2.07574 -0.00006 -0.00021 -0.00101 -0.00122 2.07452 A54 2.09199 0.00006 -0.00035 -0.00124 -0.00159 2.09040 A55 2.10050 -0.00003 -0.00036 -0.00153 -0.00189 2.09861 A56 2.09068 -0.00003 0.00072 0.00277 0.00348 2.09417 A57 2.09563 0.00020 -0.00027 -0.00046 -0.00073 2.09490 A58 2.09808 -0.00012 -0.00048 -0.00221 -0.00269 2.09539 A59 2.08947 -0.00008 0.00074 0.00268 0.00342 2.09290 A60 2.09242 0.00001 -0.00057 -0.00224 -0.00281 2.08961 A61 2.09062 -0.00001 0.00072 0.00280 0.00352 2.09414 A62 2.10014 0.00000 -0.00015 -0.00056 -0.00071 2.09943 A63 2.11019 0.00013 0.00004 0.00060 0.00064 2.11082 A64 2.08037 0.00005 0.00043 0.00198 0.00241 2.08278 A65 2.09261 -0.00018 -0.00047 -0.00259 -0.00305 2.08955 A66 2.10549 -0.00032 0.00045 0.00097 0.00140 2.10690 A67 2.13586 -0.00014 -0.00007 -0.00056 -0.00065 2.13522 A68 2.04118 0.00046 -0.00035 -0.00010 -0.00046 2.04072 A69 2.09418 -0.00025 0.00003 -0.00082 -0.00079 2.09340 A70 2.08828 0.00012 0.00031 0.00168 0.00198 2.09026 A71 2.10070 0.00013 -0.00033 -0.00083 -0.00117 2.09953 A72 2.07071 -0.00022 -0.00035 -0.00204 -0.00239 2.06832 A73 2.07542 -0.00001 0.00008 0.00028 0.00036 2.07578 A74 2.13705 0.00023 0.00027 0.00176 0.00203 2.13908 A75 2.06298 -0.00014 -0.00024 -0.00124 -0.00149 2.06149 A76 2.09945 0.00020 0.00047 0.00257 0.00304 2.10249 A77 2.12076 -0.00006 -0.00023 -0.00133 -0.00155 2.11920 A78 2.08105 -0.00007 0.00004 0.00008 0.00012 2.08117 A79 2.12041 -0.00002 -0.00029 -0.00136 -0.00165 2.11877 A80 2.08172 0.00009 0.00025 0.00128 0.00153 2.08324 A81 2.08091 -0.00021 -0.00030 -0.00178 -0.00208 2.07883 A82 2.05226 0.00044 0.00004 0.00149 0.00153 2.05379 A83 2.14992 -0.00024 0.00025 0.00032 0.00058 2.15050 A84 3.14618 -0.00044 0.00100 -0.01395 -0.01296 3.13322 A85 3.13737 0.00031 -0.00102 0.00864 0.00762 3.14499 D1 -0.00259 0.00011 -0.00024 0.00529 0.00504 0.00245 D2 3.13854 -0.00019 0.00080 -0.00730 -0.00649 3.13206 D3 0.00561 -0.00008 0.00008 -0.00378 -0.00370 0.00191 D4 -3.11930 -0.00004 -0.00032 -0.00343 -0.00375 -3.12305 D5 1.17548 0.00041 0.00725 0.05590 0.06316 1.23863 D6 -0.92841 0.00013 0.00890 0.05365 0.06255 -0.86586 D7 -3.03613 0.00113 0.00783 0.05730 0.06513 -2.97101 D8 0.01034 -0.00002 -0.00030 -0.00261 -0.00292 0.00742 D9 3.06128 0.00004 0.00008 0.00388 0.00399 3.06527 D10 -0.01144 -0.00007 0.00059 0.00155 0.00213 -0.00931 D11 -3.14086 0.00007 0.00126 0.00801 0.00926 -3.13160 D12 -3.05141 -0.00019 0.00003 -0.00637 -0.00632 -3.05773 D13 0.10236 -0.00005 0.00070 0.00008 0.00080 0.10316 D14 -1.58233 0.00035 0.00120 0.01506 0.01625 -1.56608 D15 2.55874 -0.00021 0.00149 0.01061 0.01210 2.57085 D16 0.51818 0.00011 0.00180 0.01411 0.01591 0.53410 D17 1.44804 0.00052 0.00171 0.02349 0.02520 1.47324 D18 -0.69407 -0.00003 0.00200 0.01904 0.02105 -0.67302 D19 -2.73463 0.00029 0.00232 0.02254 0.02486 -2.70977 D20 -0.00637 0.00008 -0.00006 0.00297 0.00292 -0.00345 D21 3.12780 0.00001 0.00002 0.00070 0.00072 3.12853 D22 -0.00014 -0.00011 0.00039 -0.00209 -0.00171 -0.00185 D23 -3.13416 -0.00004 0.00031 0.00022 0.00054 -3.13363 D24 0.00693 0.00010 -0.00056 0.00024 -0.00032 0.00661 D25 3.13572 -0.00005 -0.00127 -0.00654 -0.00780 3.12792 D26 -0.00122 -0.00011 0.00033 -0.00522 -0.00488 -0.00610 D27 3.14084 0.00020 -0.00074 0.00764 0.00691 -3.13543 D28 0.00575 0.00004 -0.00027 0.00222 0.00195 0.00770 D29 3.13807 0.00002 -0.00021 0.00106 0.00085 3.13892 D30 0.98678 -0.00096 0.01173 0.01416 0.02589 1.01267 D31 3.09728 0.00075 0.01001 0.02321 0.03321 3.13049 D32 -1.05913 -0.00021 0.01059 0.01720 0.02779 -1.03134 D33 3.11368 -0.00082 0.01084 0.01392 0.02477 3.13845 D34 -1.05901 0.00088 0.00912 0.02297 0.03209 -1.02692 D35 1.06776 -0.00008 0.00971 0.01697 0.02667 1.09444 D36 -1.08099 -0.00089 0.01063 0.01256 0.02320 -1.05779 D37 1.02951 0.00081 0.00891 0.02161 0.03052 1.06003 D38 -3.12690 -0.00015 0.00950 0.01561 0.02510 -3.10180 D39 -1.03419 0.00062 -0.00425 0.07121 0.06696 -0.96724 D40 1.10180 0.00087 -0.00474 0.08308 0.07836 1.18015 D41 -3.12197 0.00080 -0.00460 0.07741 0.07281 -3.04916 D42 3.14146 0.00025 -0.00272 0.06763 0.06490 -3.07682 D43 -1.00573 0.00050 -0.00322 0.07950 0.07630 -0.92943 D44 1.05369 0.00043 -0.00308 0.07383 0.07075 1.12444 D45 1.03147 -0.00026 -0.00297 0.06866 0.06566 1.09714 D46 -3.11572 -0.00001 -0.00347 0.08052 0.07706 -3.03866 D47 -1.05630 -0.00008 -0.00333 0.07485 0.07151 -0.98479 D48 -0.02711 0.00024 0.00273 -0.01638 -0.01364 -0.04075 D49 -3.12886 0.00009 0.00205 -0.02607 -0.02401 3.13031 D50 2.04863 -0.00009 0.00289 -0.01719 -0.01430 2.03433 D51 -1.05313 -0.00025 0.00221 -0.02688 -0.02467 -1.07780 D52 -2.12434 -0.00066 0.00263 -0.02158 -0.01896 -2.14330 D53 1.05709 -0.00081 0.00195 -0.03127 -0.02933 1.02776 D54 1.01287 0.00099 0.00052 0.01050 0.01102 1.02389 D55 3.11038 0.00098 0.00025 0.00931 0.00956 3.11994 D56 -1.07866 0.00097 -0.00027 0.00710 0.00683 -1.07183 D57 -1.12307 -0.00106 0.00179 -0.00642 -0.00463 -1.12770 D58 0.97445 -0.00107 0.00152 -0.00761 -0.00609 0.96836 D59 3.06859 -0.00108 0.00100 -0.00982 -0.00882 3.05977 D60 3.08973 0.00006 0.00120 0.00322 0.00443 3.09415 D61 -1.09594 0.00005 0.00093 0.00204 0.00297 -1.09298 D62 0.99820 0.00004 0.00041 -0.00017 0.00024 0.99843 D63 2.34092 -0.00009 0.00186 -0.00131 0.00054 2.34145 D64 -0.80119 -0.00042 0.00302 -0.01520 -0.01220 -0.81339 D65 -1.79923 0.00026 0.00142 0.01097 0.01241 -1.78682 D66 1.34186 -0.00007 0.00258 -0.00292 -0.00033 1.34152 D67 0.28188 -0.00005 0.00169 0.00340 0.00510 0.28698 D68 -2.86022 -0.00039 0.00285 -0.01049 -0.00764 -2.86786 D69 -0.00762 0.00004 0.00008 0.00178 0.00186 -0.00575 D70 -3.13923 0.00007 0.00001 0.00303 0.00304 -3.13619 D71 3.11555 -0.00000 0.00051 0.00135 0.00186 3.11741 D72 -0.01606 0.00002 0.00044 0.00259 0.00304 -0.01303 D73 2.99536 0.00005 0.00107 0.00652 0.00759 3.00296 D74 -0.14877 0.00003 0.00115 0.00626 0.00740 -0.14137 D75 -0.15670 0.00001 0.00115 0.00521 0.00636 -0.15035 D76 2.98235 -0.00000 0.00122 0.00495 0.00617 2.98851 D77 3.13347 0.00001 0.00024 0.00142 0.00166 3.13514 D78 -0.01932 0.00002 0.00068 0.00335 0.00403 -0.01529 D79 -0.00561 0.00003 0.00017 0.00168 0.00185 -0.00376 D80 3.12478 0.00004 0.00060 0.00361 0.00422 3.12900 D81 -3.13496 -0.00001 -0.00022 -0.00125 -0.00147 -3.13643 D82 -0.00010 -0.00004 -0.00027 -0.00231 -0.00258 -0.00268 D83 0.00415 -0.00003 -0.00015 -0.00151 -0.00166 0.00250 D84 3.13901 -0.00005 -0.00020 -0.00257 -0.00277 3.13624 D85 0.00303 -0.00001 -0.00003 -0.00031 -0.00034 0.00269 D86 3.13927 -0.00001 0.00010 0.00007 0.00017 3.13944 D87 -3.12749 -0.00001 -0.00047 -0.00223 -0.00270 -3.13019 D88 0.00875 -0.00002 -0.00034 -0.00185 -0.00219 0.00656 D89 3.14114 -0.00002 -0.00015 -0.00134 -0.00149 3.13965 D90 0.00109 -0.00002 -0.00013 -0.00126 -0.00139 -0.00030 D91 0.00487 -0.00002 -0.00027 -0.00171 -0.00198 0.00289 D92 -3.13518 -0.00002 -0.00025 -0.00163 -0.00189 -3.13707 D93 3.14061 0.00003 0.00016 0.00151 0.00167 -3.14090 D94 0.00127 0.00003 0.00031 0.00211 0.00242 0.00368 D95 -0.00253 0.00002 0.00014 0.00144 0.00158 -0.00094 D96 3.14132 0.00002 0.00029 0.00203 0.00232 -3.13955 D97 -0.00014 -0.00000 -0.00000 -0.00004 -0.00004 -0.00018 D98 -3.13495 0.00003 0.00004 0.00102 0.00105 -3.13389 D99 3.13919 -0.00000 -0.00015 -0.00063 -0.00078 3.13841 D100 0.00438 0.00003 -0.00011 0.00042 0.00031 0.00470 D101 -3.10391 -0.00003 -0.00064 -0.00450 -0.00514 -3.10905 D102 0.02949 -0.00005 0.00045 -0.00125 -0.00080 0.02868 D103 -0.00006 0.00011 0.00001 0.00467 0.00468 0.00462 D104 3.13334 0.00008 0.00109 0.00791 0.00901 -3.14083 D105 -0.02463 -0.00003 0.00074 0.00331 0.00404 -0.02059 D106 3.10171 0.00006 0.00061 0.00557 0.00618 3.10788 D107 -3.12777 -0.00017 0.00006 -0.00606 -0.00599 -3.13377 D108 -0.00144 -0.00008 -0.00006 -0.00380 -0.00386 -0.00530 D109 3.14009 -0.00004 -0.00017 -0.00212 -0.00229 3.13780 D110 0.00173 -0.00007 0.00004 -0.00243 -0.00240 -0.00066 D111 0.00675 -0.00001 -0.00127 -0.00540 -0.00667 0.00009 D112 -3.13161 -0.00004 -0.00106 -0.00571 -0.00677 -3.13838 D113 -3.14024 -0.00005 0.00017 -0.00130 -0.00113 -3.14136 D114 0.00030 0.00000 0.00031 0.00121 0.00152 0.00182 D115 -0.00189 -0.00002 -0.00004 -0.00099 -0.00103 -0.00291 D116 3.13865 0.00003 0.00010 0.00151 0.00162 3.14027 D117 0.00039 0.00005 -0.00001 0.00194 0.00193 0.00232 D118 3.14007 0.00006 -0.00006 0.00203 0.00196 -3.14115 D119 -3.14014 0.00000 -0.00015 -0.00060 -0.00074 -3.14088 D120 -0.00045 0.00001 -0.00020 -0.00051 -0.00071 -0.00116 D121 3.12786 0.00008 -0.00006 0.00269 0.00262 3.13048 D122 0.00129 -0.00001 0.00006 0.00049 0.00055 0.00184 D123 -0.01187 0.00008 -0.00001 0.00261 0.00260 -0.00928 D124 -3.13845 -0.00001 0.00011 0.00041 0.00053 -3.13792 Item Value Threshold Converged? Maximum Force 0.002335 0.000002 NO RMS Force 0.000537 0.000001 NO Maximum Displacement 0.327615 0.000006 NO RMS Displacement 0.092341 0.000004 NO Predicted change in Energy=-3.139402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941710 7.971853 6.651287 2 9 0 -2.008307 10.797023 2.969301 3 9 0 2.290589 9.641568 -0.137292 4 8 0 1.149795 8.318861 4.331808 5 7 0 1.191583 11.111370 5.033950 6 7 0 2.316061 10.828897 5.745870 7 7 0 2.685044 12.561689 4.325354 8 7 0 -0.460537 7.332220 6.496657 9 7 0 3.628819 4.267346 12.164008 10 6 0 3.173222 11.728118 5.282269 11 6 0 1.435864 12.136666 4.194233 12 6 0 0.005640 10.288289 5.161676 13 6 0 -0.000611 9.114979 4.147236 14 6 0 -1.295093 8.263333 4.351878 15 6 0 -1.300567 7.041029 3.433893 16 6 0 -1.433006 7.840126 5.785982 17 6 0 -2.187761 7.304986 8.034899 18 6 0 -0.865900 7.025855 7.779497 19 6 0 2.867662 4.740307 11.412029 20 6 0 0.090052 6.443013 8.721522 21 6 0 -0.238626 6.272187 10.077100 22 6 0 0.665333 5.713845 10.962454 23 6 0 1.932893 5.312971 10.505764 24 6 0 2.275521 5.480448 9.154475 25 6 0 1.360737 6.039326 8.278546 26 6 0 0.064814 9.664387 2.730837 27 6 0 1.157635 9.385558 1.907379 28 6 0 1.219130 9.926473 0.632218 29 6 0 0.226186 10.748975 0.121746 30 6 0 -0.870007 11.031576 0.929252 31 6 0 -0.930005 10.489560 2.203226 32 1 0 4.185975 11.786493 5.658042 33 1 0 0.681073 12.540621 3.533099 34 1 0 1.020107 7.849122 5.176151 35 1 0 -2.153243 8.894911 4.106576 36 1 0 -2.752476 7.142549 8.941729 37 1 0 -1.208765 6.586190 10.447606 38 1 0 0.400973 5.588899 12.006831 39 1 0 3.252750 5.169730 8.800380 40 1 0 1.622786 6.162056 7.233441 41 1 0 1.955495 8.749927 2.270042 42 1 0 0.309616 11.154465 -0.879844 43 1 0 -1.676608 11.667599 0.583878 44 1 0 -0.875659 10.918440 5.032845 45 1 0 -0.000405 9.896334 6.180477 46 1 0 -0.424379 6.417003 3.626910 47 1 0 -2.197125 6.440188 3.598594 48 1 0 -1.283926 7.345648 2.384148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.733904 0.000000 3 F 8.732107 5.428306 0.000000 4 O 4.716016 4.239259 4.798315 0.000000 5 N 5.436585 3.821111 5.487247 2.879731 0.000000 6 N 6.051994 5.139115 6.001833 3.108058 1.360540 7 N 7.624756 5.194272 5.347702 4.512052 2.199081 8 N 2.566956 5.180993 7.543942 2.872838 4.376184 9 N 9.342661 12.607795 13.490556 9.159895 10.179317 10 C 7.305897 5.750217 5.874043 4.076845 2.090199 11 C 6.522724 3.893252 5.071310 3.830978 1.347601 12 C 4.033818 3.020149 5.806746 2.424132 1.449220 13 C 4.028283 2.871871 4.887134 1.411136 2.488607 14 C 2.843165 2.973177 5.908409 2.445601 3.841888 15 C 3.729799 3.850225 5.693204 2.905750 5.033753 16 C 1.744216 4.124063 7.224647 3.002444 4.260875 17 C 1.711004 6.155226 9.607285 5.087249 5.908825 18 C 2.544947 6.218101 8.915208 4.197791 5.335044 19 C 8.176575 11.477741 12.559546 8.117059 9.169492 20 C 3.976784 7.513225 9.672213 4.889933 6.050216 21 C 4.683132 8.609688 11.049139 6.254995 7.134182 22 C 6.057683 9.842639 11.885825 7.140467 8.034760 23 C 6.759320 10.119593 11.495188 6.911320 8.006979 24 C 6.300203 9.212684 10.180967 5.708062 7.061227 25 C 4.989357 7.885063 9.201473 4.562621 6.023424 26 C 5.222431 2.374355 3.630532 2.355999 2.944095 27 C 6.427119 3.625341 2.351553 2.648729 3.571418 28 C 7.573791 4.078745 1.349571 4.034376 4.558507 29 C 7.770642 3.619922 2.356949 4.948043 5.019270 30 C 6.811427 2.347880 3.613725 4.797480 4.594026 31 C 5.492818 1.357991 4.070546 3.683526 3.591766 32 H 8.145054 6.824771 6.463675 4.796014 3.132357 33 H 6.612207 3.254345 4.946395 4.322140 2.134464 34 H 4.229313 4.767767 5.749753 0.974879 3.269845 35 H 2.819445 2.220908 6.189956 3.360450 4.118322 36 H 2.443293 7.041226 10.682052 6.153276 6.824799 37 H 4.397181 8.619479 11.559450 6.779966 7.452959 38 H 6.747878 10.705426 12.941194 8.180428 8.929940 39 H 7.130346 9.661606 10.040173 5.857268 7.330586 40 H 4.944583 7.269845 8.178061 3.646232 5.433177 41 H 6.616897 4.515672 2.588932 2.255183 3.714722 42 H 8.798753 4.507377 2.600865 5.992317 5.979355 43 H 7.216126 2.560893 4.512598 5.766245 5.323444 44 H 3.945921 2.357085 6.195632 3.369232 2.076226 45 H 3.546345 3.892886 6.725159 2.688671 2.052236 46 H 4.231001 4.703813 5.651379 2.567484 5.160250 47 H 3.495617 4.406095 6.659223 3.907542 5.946724 48 H 4.620482 3.574789 4.940249 3.265505 5.227835 6 7 8 9 10 6 N 0.000000 7 N 2.270811 0.000000 8 N 4.527684 6.477390 0.000000 9 N 9.271988 11.451258 7.631196 0.000000 10 C 1.325990 1.359722 5.831198 10.160168 0.000000 11 C 2.211918 1.326004 5.655103 11.412824 2.090250 12 C 2.443683 3.612061 3.276864 9.920274 3.481556 13 C 3.295469 4.373131 2.984885 10.046937 4.264975 14 C 4.643896 5.858162 2.482646 10.061918 5.730289 15 C 5.724786 6.867131 3.189194 10.402262 6.737959 16 C 4.794775 6.433111 1.307182 8.891909 6.048764 17 C 6.159708 8.070803 2.313057 7.753025 7.475373 18 C 5.359444 7.428712 1.379804 6.858266 6.682959 19 C 8.335500 10.555962 6.477331 1.169839 9.300368 20 C 5.748530 7.968592 2.458427 5.395100 7.019026 21 C 6.785984 9.010453 3.740654 4.830289 8.024855 22 C 7.490087 9.747989 4.881605 3.509749 8.644391 23 C 7.295810 9.555475 5.087122 2.592155 8.365251 24 C 6.342408 8.580915 4.240174 3.515724 7.404947 25 C 5.501552 7.740977 2.857226 4.835382 6.680204 26 C 3.938860 4.219294 4.460538 11.437434 4.520065 27 C 4.261361 4.274037 5.281681 11.726094 4.576031 28 C 5.307266 4.767864 6.628957 13.069602 5.356060 29 C 6.000395 5.196368 7.265349 14.092746 6.022852 30 C 5.778575 5.149092 6.696932 13.864126 5.981775 31 C 4.816889 4.676080 5.350023 12.598254 5.277405 32 H 2.102685 2.151692 6.491063 9.958694 1.081796 33 H 3.240300 2.154997 6.100278 12.313767 3.151280 34 H 3.298960 5.069927 2.050178 8.274336 4.437767 35 H 5.138313 6.074713 3.319600 10.943894 6.146588 36 H 7.035108 8.957936 3.356686 7.705245 8.338645 37 H 7.247846 9.399484 4.089793 5.632521 8.504231 38 H 8.385987 10.622705 5.843235 3.491446 9.518147 39 H 6.498738 8.659631 4.875654 3.502815 7.442842 40 H 4.947010 7.109196 2.500474 5.650184 6.098522 41 H 4.066141 4.391592 5.070639 10.990182 4.407493 42 H 6.930505 5.892116 8.343588 15.119245 6.819161 43 H 6.579589 5.815673 7.432045 14.731283 6.752732 44 H 3.271620 3.984898 3.895645 10.741548 4.136572 45 H 2.534673 4.213933 2.624190 8.981058 3.772813 46 H 5.609350 6.921958 3.012370 9.691825 6.625020 47 H 6.651346 7.863620 3.494313 10.584383 7.722538 48 H 6.032752 6.835794 4.194148 11.369110 6.889943 11 12 13 14 15 11 C 0.000000 12 C 2.529424 0.000000 13 C 3.346081 1.551058 0.000000 14 C 4.741908 2.539316 1.562966 0.000000 15 C 5.833668 3.903345 2.549512 1.528644 0.000000 16 C 5.405953 2.907397 2.522398 1.501592 2.487653 17 C 7.157268 4.686844 4.813898 3.908954 4.693190 18 C 6.653767 4.272709 4.278608 3.669350 4.367314 19 C 10.433252 8.833923 8.952205 8.921098 9.290754 20 C 7.397650 5.240780 5.298274 4.932137 5.500041 21 C 8.473733 6.352176 6.580380 6.152963 6.771339 22 C 9.362433 7.416857 7.645809 7.351386 7.893377 23 C 9.308344 7.551647 7.656669 7.549493 7.965726 24 C 8.343516 6.649071 6.592651 6.599900 6.924513 25 C 7.339264 5.441034 5.327347 5.236254 5.617526 26 C 3.183311 2.510325 1.520630 2.537731 3.039830 27 C 3.588274 3.568258 2.536081 3.640171 3.724221 28 C 4.197604 4.703133 3.808102 4.787821 4.745950 29 C 4.469246 5.065744 4.350397 5.136801 5.200977 30 C 4.147092 4.385504 3.845077 4.422470 4.731076 31 C 3.503484 3.109400 2.555860 3.115459 3.680249 32 H 3.135039 4.468355 5.191052 6.645362 7.587385 33 H 1.081660 2.860327 3.546390 4.782345 5.846559 34 H 4.418150 2.641759 1.924299 2.492218 3.012309 35 H 4.837184 2.777681 2.164233 1.093383 2.148590 36 H 8.063629 5.638412 5.869447 4.944376 5.696894 37 H 8.769636 6.566687 6.895584 6.322829 7.029045 38 H 10.246021 8.312443 8.623674 8.284175 8.859977 39 H 8.547272 7.069904 6.913834 7.074067 7.282420 40 H 6.705795 4.892154 4.569446 4.607906 4.873926 41 H 3.929698 3.811829 2.735594 3.890648 3.857049 42 H 5.289557 6.110861 5.433901 6.189075 6.174251 43 H 4.789799 5.068401 4.692798 5.092387 5.446939 44 H 2.744172 1.091043 2.191457 2.772948 4.215627 45 H 3.320710 1.091614 2.178206 2.772487 4.169761 46 H 6.041267 4.186559 2.780179 2.166254 1.092872 47 H 6.782570 4.701412 3.504310 2.169090 1.091766 48 H 5.798923 4.246972 2.808185 2.171228 1.093177 16 17 18 19 20 16 C 0.000000 17 C 2.431801 0.000000 18 C 2.226825 1.374940 0.000000 19 C 7.730268 6.598477 5.688454 0.000000 20 C 3.590129 2.530391 1.463202 4.225300 0.000000 21 C 4.722147 3.006059 2.498093 3.711835 1.405277 22 C 5.976618 4.386622 3.767925 2.449520 2.425781 23 C 6.323934 5.201258 4.266116 1.422341 2.802959 24 C 5.537871 4.950079 3.761300 2.448467 2.426985 25 C 4.154607 3.775327 2.486002 3.711737 1.404931 26 C 3.860739 6.226872 5.772092 10.366563 6.801925 27 C 4.913588 7.284707 6.644145 10.716387 7.498723 28 C 6.160191 8.560303 7.990277 12.075526 8.879535 29 C 6.580113 8.961372 8.584604 13.059555 9.618523 30 C 5.838677 8.131062 7.935469 12.784321 9.093739 31 C 4.484267 6.762534 6.564767 11.501228 7.739718 32 H 6.867542 8.146033 7.258491 9.192119 7.396909 33 H 5.624896 7.477184 7.130053 11.300603 8.028067 34 H 2.527794 4.331159 3.318464 7.208632 3.925786 35 H 2.109909 4.238015 4.317519 9.789784 5.686994 36 H 3.490896 1.080570 2.218912 6.592352 2.935611 37 H 4.832534 2.701158 2.725742 4.577626 2.164901 38 H 6.865164 5.042098 4.641139 2.675529 3.408730 39 H 6.178505 5.894441 4.631488 2.674585 3.410297 40 H 3.774776 4.058188 2.690332 4.586032 2.154668 41 H 4.967043 7.244860 6.425480 10.024223 7.100938 42 H 7.645574 10.026366 9.664959 14.098765 10.697299 43 H 6.463031 8.649357 8.601161 13.634025 9.830495 44 H 3.217743 4.877600 4.764075 9.637208 5.879488 45 H 2.536920 3.865034 3.397881 7.885402 4.288417 46 H 2.775644 4.829948 4.220145 8.617246 5.120584 47 H 2.707096 4.519819 4.426636 9.465275 5.610309 48 H 3.440815 5.722722 5.420959 10.272591 6.547127 21 22 23 24 25 21 C 0.000000 22 C 1.383018 0.000000 23 C 2.412331 1.405694 0.000000 24 C 2.792673 2.432276 1.404074 0.000000 25 C 2.418053 2.791575 2.411525 1.384351 0.000000 26 C 8.097325 9.150242 9.103517 7.978452 6.752596 27 C 8.853642 9.783569 9.545639 8.307826 7.199326 28 C 10.231552 11.169902 10.921574 9.670159 8.578828 29 C 10.925509 11.961034 11.844442 10.655860 9.486906 30 C 10.331193 11.458651 11.500795 10.409788 9.160289 31 C 8.958914 10.103298 10.194381 9.148031 7.871569 32 H 8.337430 8.798225 8.395432 7.459295 6.919460 33 H 9.108406 10.089620 10.120476 9.164507 8.077626 34 H 5.300041 6.177910 5.972438 4.797264 3.607803 35 H 6.796440 8.066388 8.395023 7.533512 6.156927 36 H 2.892411 4.219709 5.267470 5.299868 4.309923 37 H 1.084917 2.130328 3.390352 3.877513 3.406791 38 H 2.144722 1.084537 2.162433 3.414912 3.876099 39 H 3.877516 3.415458 2.161220 1.084852 2.146677 40 H 3.400497 3.875971 3.394879 2.140333 1.084424 41 H 8.479594 9.297330 8.924141 7.628063 6.618400 42 H 12.007990 13.037135 12.899230 11.693880 10.542561 43 H 11.013607 12.192076 12.322890 11.285181 10.005540 44 H 6.887524 8.038826 8.322385 7.515952 6.272304 45 H 5.326806 6.387780 6.591886 5.790040 4.596859 46 H 6.454489 7.449303 7.354879 6.222586 4.996699 47 H 6.770153 7.933956 8.126294 7.196768 5.892454 48 H 7.837505 8.947051 8.968854 7.873117 6.591255 26 27 28 29 30 26 C 0.000000 27 C 1.396455 0.000000 28 C 2.409427 1.386508 0.000000 29 C 2.830146 2.432074 1.386732 0.000000 30 C 2.447204 2.788806 2.382011 1.390529 0.000000 31 C 1.396048 2.380039 2.721013 2.395127 1.385782 32 H 5.482319 5.385425 6.125419 6.885270 6.963786 33 H 3.048954 3.581131 3.941876 3.879980 3.385718 34 H 3.191760 3.614474 5.000233 5.881026 5.633534 35 H 2.721126 4.004887 4.950574 4.997810 4.038244 36 H 7.271312 8.354768 9.621428 9.983529 9.103187 37 H 8.405107 9.293643 10.648662 11.225473 10.510722 38 H 10.137390 10.816012 12.201056 12.958094 12.407695 39 H 8.197819 8.347226 9.668562 10.752058 10.644859 40 H 5.913294 6.242938 7.609857 8.577093 8.346799 41 H 2.150173 1.082651 2.146849 3.406153 3.871318 42 H 3.913729 3.408339 2.149770 1.083774 2.163201 43 H 3.413919 3.871989 3.379224 2.162883 1.083703 44 H 2.785028 4.031446 4.973697 5.036038 4.105157 45 H 3.458044 4.456604 5.680788 6.122627 5.442458 46 H 3.404080 3.777814 4.897518 5.610293 5.363789 47 H 4.032968 4.773870 5.711774 6.043720 5.474256 48 H 2.704781 3.217104 3.999400 4.356780 3.984233 31 32 33 34 35 31 C 0.000000 32 H 6.308014 0.000000 33 H 2.927624 4.167545 0.000000 34 H 4.428672 5.075217 4.982442 0.000000 35 H 2.768024 7.138205 4.653324 3.508250 0.000000 36 H 7.741532 8.971673 8.377453 5.376915 5.177699 37 H 9.125996 8.893047 9.318645 5.860982 6.814022 38 H 11.040773 9.645908 10.963988 7.221505 8.936877 39 H 9.450846 7.384223 9.417421 5.029798 8.070535 40 H 7.109649 6.378567 7.434074 2.727977 5.612859 41 H 3.370000 5.066983 4.193903 3.183060 4.502844 42 H 3.388816 7.626898 4.640417 6.935789 6.002969 43 H 2.137166 7.754428 3.875400 6.553016 4.508257 44 H 2.862453 5.173444 2.702614 3.610427 2.566099 45 H 4.127299 4.622923 3.803324 2.498238 3.152558 46 H 4.343761 7.362899 6.223305 2.556883 3.059261 47 H 4.466550 8.577194 6.745635 3.850242 2.507117 48 H 3.168939 7.769124 5.671776 3.654769 2.474406 36 37 38 39 40 36 H 0.000000 37 H 2.227160 0.000000 38 H 4.664003 2.452964 0.000000 39 H 6.322558 4.962341 4.311573 0.000000 40 H 4.798181 4.304467 4.960503 2.469168 0.000000 41 H 8.322264 9.031437 10.354405 7.559498 5.607415 42 H 11.042426 12.307954 14.037460 11.755247 9.616338 43 H 9.564897 11.105527 13.105373 11.577210 9.241953 44 H 5.749711 6.942549 8.869627 8.017840 5.805863 45 H 4.773023 5.534038 7.256825 6.307749 4.205748 46 H 5.847543 6.867735 8.461090 6.468521 4.154871 47 H 5.417640 6.921498 8.841564 7.640273 5.280264 48 H 6.723077 8.099493 9.925779 8.153777 5.776289 41 42 43 44 45 41 H 0.000000 42 H 4.290979 0.000000 43 H 4.954607 2.520093 0.000000 44 H 4.511204 6.034938 4.582147 0.000000 45 H 4.520099 7.178240 6.104831 1.768567 0.000000 46 H 3.598253 6.579751 6.196522 4.737430 4.336612 47 H 4.933984 6.968828 6.056838 4.884475 4.841140 48 H 3.532544 5.263089 4.698343 4.466220 4.750319 46 47 48 46 H 0.000000 47 H 1.773123 0.000000 48 H 1.773601 1.768805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2406827 0.0717003 0.0643171 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8413043101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.001493 0.006332 -0.000233 Rot= 1.000000 0.000189 0.000421 0.000093 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2138 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2245 849. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28879291 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000253173 0.000641411 -0.000543009 2 9 -0.000343904 0.001191570 0.000289264 3 9 -0.001027637 0.000247542 0.000582026 4 8 -0.001152632 -0.000977950 0.002232818 5 7 0.001611014 -0.000559468 0.001520970 6 7 -0.000304409 -0.002134819 0.001338657 7 7 -0.001159482 0.000743038 -0.000927673 8 7 -0.000060383 -0.000191505 -0.001423858 9 7 -0.000372491 0.000472286 -0.000873174 10 6 -0.003704000 0.000202117 -0.001578698 11 6 0.002706759 0.001311189 0.000405885 12 6 0.002154903 0.000232596 -0.000466128 13 6 -0.001082087 0.000358162 0.000272478 14 6 0.000151497 0.000059856 0.000544329 15 6 0.000348107 0.000042245 0.000324769 16 6 -0.000229171 -0.000919030 0.000268399 17 6 -0.000042554 -0.000055166 -0.000202242 18 6 0.000958354 -0.000327095 -0.000345198 19 6 0.000712337 -0.000960324 0.001869380 20 6 0.000482166 -0.000145365 0.000153957 21 6 0.000678311 -0.000186238 -0.000999196 22 6 0.000751157 -0.000091619 -0.000862187 23 6 0.000135686 0.000143176 -0.000321094 24 6 -0.001044317 0.000187381 0.000800287 25 6 -0.000895865 0.000305708 0.000149199 26 6 -0.000177693 -0.001319471 -0.000643413 27 6 -0.000069946 -0.000075833 0.000439387 28 6 0.000934197 -0.000004016 -0.000461293 29 6 0.000234249 -0.000136824 -0.000103095 30 6 0.000048451 -0.000144207 0.000215507 31 6 0.000135856 -0.000208713 -0.000161850 32 1 -0.000362463 -0.000085334 -0.000135617 33 1 0.000182872 0.000212418 -0.000370905 34 1 0.000565106 0.001283676 -0.000276343 35 1 0.000123624 -0.000058519 0.000040710 36 1 0.000121792 0.000005233 -0.000077336 37 1 -0.000294341 0.000191864 -0.000036654 38 1 0.000358247 -0.000151011 0.000113431 39 1 -0.000000154 -0.000035411 0.000335204 40 1 -0.000298091 0.000210777 -0.000055026 41 1 0.000074423 0.000051234 0.000098554 42 1 0.000111426 -0.000052622 0.000040373 43 1 -0.000195867 0.000060342 0.000062442 44 1 -0.000651899 0.000627071 -0.000788739 45 1 0.000403833 0.000098162 -0.000175792 46 1 -0.000307211 0.000017320 -0.000256935 47 1 -0.000260612 -0.000217482 -0.000014715 48 1 0.000306014 0.000141648 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704000 RMS 0.000758562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003201112 RMS 0.000674618 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= 2.34D-04 DEPred=-3.14D-04 R=-7.45D-01 Trust test=-7.45D-01 RLast= 2.71D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00385 0.00416 0.00577 0.00790 Eigenvalues --- 0.01022 0.01228 0.01275 0.01427 0.01512 Eigenvalues --- 0.01678 0.01703 0.01758 0.01805 0.01848 Eigenvalues --- 0.01975 0.02046 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02173 0.02193 Eigenvalues --- 0.02198 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02318 0.02337 Eigenvalues --- 0.02426 0.02473 0.02516 0.04215 0.04425 Eigenvalues --- 0.04856 0.05334 0.05412 0.05586 0.05625 Eigenvalues --- 0.05852 0.06546 0.07266 0.09488 0.12518 Eigenvalues --- 0.15114 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 0.16391 Eigenvalues --- 0.17345 0.17752 0.19186 0.21834 0.22038 Eigenvalues --- 0.22364 0.22743 0.23308 0.23500 0.23724 Eigenvalues --- 0.23766 0.24321 0.24606 0.24914 0.24980 Eigenvalues --- 0.24994 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26279 0.27542 0.28258 0.29221 0.29551 Eigenvalues --- 0.30148 0.31904 0.33600 0.33982 0.34437 Eigenvalues --- 0.34441 0.34487 0.34538 0.34653 0.35078 Eigenvalues --- 0.35267 0.35393 0.35408 0.35442 0.35495 Eigenvalues --- 0.35533 0.35676 0.35697 0.35927 0.36073 Eigenvalues --- 0.36636 0.38417 0.41420 0.41751 0.42290 Eigenvalues --- 0.42971 0.43023 0.43802 0.45143 0.45617 Eigenvalues --- 0.46410 0.46662 0.46700 0.46929 0.47161 Eigenvalues --- 0.47672 0.48023 0.48504 0.48694 0.50998 Eigenvalues --- 0.52068 0.52999 0.53544 0.55302 0.58482 Eigenvalues --- 0.62165 0.63807 1.22221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.16393998D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37903 0.33859 0.28239 Iteration 1 RMS(Cart)= 0.11127135 RMS(Int)= 0.00118355 Iteration 2 RMS(Cart)= 0.00355079 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29609 -0.00056 0.00247 -0.00494 -0.00246 3.29363 R2 3.23333 0.00072 0.00231 -0.00259 -0.00028 3.23305 R3 2.56623 0.00070 0.00262 -0.00350 -0.00088 2.56535 R4 2.55032 -0.00120 -0.00568 0.00802 0.00234 2.55266 R5 2.66666 -0.00039 -0.00477 0.00698 0.00221 2.66887 R6 1.84225 -0.00093 -0.00286 0.00411 0.00126 1.84351 R7 2.57105 -0.00184 -0.00121 0.00017 -0.00104 2.57001 R8 2.54660 0.00155 0.00357 -0.00406 -0.00049 2.54611 R9 2.73863 -0.00104 -0.00523 0.00721 0.00199 2.74062 R10 2.50576 0.00000 -0.00022 0.00031 0.00009 2.50585 R11 2.56950 -0.00021 -0.00073 0.00090 0.00017 2.56967 R12 2.50578 -0.00320 -0.00487 0.00498 0.00011 2.50589 R13 2.47022 -0.00074 -0.00172 0.00256 0.00084 2.47105 R14 2.60745 -0.00070 -0.00121 0.00144 0.00023 2.60768 R15 2.21067 -0.00100 -0.00105 0.00128 0.00023 2.21090 R16 2.04430 -0.00039 -0.00046 0.00012 -0.00034 2.04396 R17 2.04404 0.00018 0.00077 -0.00100 -0.00023 2.04381 R18 2.93108 -0.00029 -0.00077 0.00110 0.00033 2.93141 R19 2.06177 0.00098 0.00174 -0.00150 0.00024 2.06201 R20 2.06285 -0.00020 0.00101 -0.00179 -0.00078 2.06207 R21 2.95358 -0.00056 -0.00038 0.00102 0.00065 2.95423 R22 2.87357 -0.00048 0.00029 -0.00201 -0.00171 2.87186 R23 2.88872 -0.00002 -0.00002 0.00006 0.00004 2.88876 R24 2.83760 -0.00175 -0.00199 0.00212 0.00012 2.83772 R25 2.06619 -0.00014 0.00108 -0.00158 -0.00050 2.06570 R26 2.06523 -0.00030 -0.00052 0.00046 -0.00006 2.06517 R27 2.06314 0.00033 0.00072 -0.00064 0.00008 2.06321 R28 2.06580 0.00004 0.00005 -0.00009 -0.00004 2.06576 R29 2.59826 0.00064 0.00023 -0.00008 0.00015 2.59841 R30 2.04198 -0.00013 -0.00004 -0.00013 -0.00017 2.04181 R31 2.76505 0.00033 0.00036 -0.00007 0.00029 2.76534 R32 2.68784 0.00105 0.00229 -0.00243 -0.00014 2.68770 R33 2.65559 -0.00077 -0.00163 0.00174 0.00012 2.65570 R34 2.65493 -0.00126 -0.00190 0.00173 -0.00017 2.65476 R35 2.61352 0.00056 0.00028 0.00012 0.00040 2.61393 R36 2.05020 0.00031 0.00108 -0.00131 -0.00023 2.04997 R37 2.65638 -0.00106 -0.00150 0.00123 -0.00026 2.65611 R38 2.04948 0.00004 0.00041 -0.00062 -0.00020 2.04927 R39 2.65331 -0.00069 -0.00133 0.00135 0.00001 2.65333 R40 2.61604 0.00064 0.00046 -0.00008 0.00038 2.61643 R41 2.05007 -0.00010 0.00019 -0.00045 -0.00026 2.04981 R42 2.04926 0.00000 0.00022 -0.00036 -0.00015 2.04912 R43 2.63892 -0.00038 -0.00054 0.00026 -0.00028 2.63863 R44 2.63815 0.00054 0.00013 0.00009 0.00022 2.63837 R45 2.62012 -0.00016 0.00056 -0.00110 -0.00054 2.61958 R46 2.04591 0.00006 -0.00009 0.00027 0.00018 2.04610 R47 2.62054 -0.00025 0.00050 -0.00099 -0.00049 2.62005 R48 2.62772 0.00024 0.00010 0.00017 0.00027 2.62799 R49 2.04804 -0.00005 0.00009 -0.00020 -0.00012 2.04792 R50 2.61875 -0.00015 -0.00038 0.00048 0.00010 2.61885 R51 2.04790 0.00016 0.00043 -0.00048 -0.00004 2.04786 A1 1.56139 -0.00105 -0.00172 0.00165 -0.00007 1.56132 A2 1.85113 -0.00008 0.00575 -0.00858 -0.00284 1.84829 A3 1.91155 0.00115 0.00060 0.00167 0.00228 1.91383 A4 2.10867 -0.00066 -0.00553 0.00703 0.00151 2.11018 A5 2.25928 -0.00048 0.00444 -0.00783 -0.00339 2.25589 A6 1.78291 -0.00274 -0.00315 -0.00089 -0.00404 1.77887 A7 1.78372 -0.00165 -0.00125 -0.00239 -0.00364 1.78008 A8 1.95323 -0.00009 0.00108 -0.00105 0.00004 1.95327 A9 2.01496 0.00281 0.00342 0.00121 0.00463 2.01959 A10 2.11802 -0.00145 -0.00149 -0.00112 -0.00261 2.11542 A11 2.15016 -0.00135 -0.00192 -0.00010 -0.00203 2.14813 A12 1.93159 0.00044 0.00034 0.00042 0.00077 1.93236 A13 2.13947 0.00018 0.00022 0.00054 0.00077 2.14023 A14 2.21194 -0.00062 -0.00048 -0.00114 -0.00161 2.21033 A15 1.95550 0.00109 -0.00091 0.00435 0.00344 1.95894 A16 1.89925 -0.00042 0.00426 -0.00781 -0.00356 1.89569 A17 1.86577 -0.00045 -0.00325 0.00314 -0.00011 1.86566 A18 1.93523 -0.00048 -0.00347 0.00478 0.00131 1.93654 A19 1.91641 -0.00021 0.00137 -0.00315 -0.00177 1.91463 A20 1.88926 0.00045 0.00215 -0.00160 0.00055 1.88982 A21 1.91552 -0.00068 0.00132 -0.00365 -0.00233 1.91320 A22 1.92907 -0.00095 -0.00341 0.00585 0.00244 1.93151 A23 1.86564 0.00092 -0.00026 -0.00104 -0.00130 1.86434 A24 1.90698 0.00181 0.00326 -0.00040 0.00286 1.90985 A25 1.91316 -0.00076 -0.00242 0.00364 0.00122 1.91438 A26 1.93314 -0.00039 0.00140 -0.00442 -0.00302 1.93011 A27 1.93910 0.00048 -0.00233 0.00252 0.00020 1.93930 A28 1.93337 -0.00045 -0.00364 0.00748 0.00385 1.93723 A29 1.88169 -0.00004 0.00218 -0.00392 -0.00175 1.87994 A30 1.92607 -0.00087 -0.00156 -0.00108 -0.00262 1.92345 A31 1.90111 -0.00021 0.00244 -0.00471 -0.00228 1.89883 A32 1.88072 0.00114 0.00325 -0.00067 0.00257 1.88329 A33 1.92585 0.00038 -0.00237 0.00426 0.00189 1.92773 A34 1.93093 0.00012 0.00264 -0.00332 -0.00069 1.93024 A35 1.93242 -0.00030 -0.00058 -0.00005 -0.00062 1.93180 A36 1.89388 -0.00017 0.00101 -0.00163 -0.00063 1.89326 A37 1.89284 -0.00015 -0.00176 0.00193 0.00018 1.89302 A38 1.88675 0.00012 0.00106 -0.00123 -0.00016 1.88658 A39 1.98572 0.00121 0.00049 -0.00002 0.00046 1.98618 A40 2.13171 0.00198 -0.00099 0.00342 0.00241 2.13412 A41 2.16568 -0.00319 0.00054 -0.00359 -0.00307 2.16261 A42 1.93109 0.00054 0.00073 0.00000 0.00074 1.93183 A43 2.10243 -0.00021 0.00147 -0.00266 -0.00119 2.10124 A44 2.24953 -0.00033 -0.00222 0.00269 0.00047 2.24999 A45 1.99332 -0.00061 -0.00059 -0.00060 -0.00120 1.99213 A46 2.08872 0.00023 -0.00039 0.00138 0.00099 2.08971 A47 2.20109 0.00038 0.00098 -0.00079 0.00020 2.20129 A48 2.11374 0.00045 0.00127 -0.00125 0.00002 2.11375 A49 2.09713 0.00008 -0.00005 0.00046 0.00041 2.09753 A50 2.07232 -0.00053 -0.00122 0.00079 -0.00043 2.07189 A51 2.11032 0.00033 0.00074 -0.00051 0.00023 2.11055 A52 2.09831 -0.00034 -0.00191 0.00213 0.00022 2.09854 A53 2.07452 0.00000 0.00115 -0.00160 -0.00045 2.07407 A54 2.09040 0.00043 0.00166 -0.00174 -0.00008 2.09032 A55 2.09861 0.00019 0.00185 -0.00215 -0.00030 2.09831 A56 2.09417 -0.00063 -0.00351 0.00389 0.00038 2.09455 A57 2.09490 0.00023 0.00096 -0.00087 0.00009 2.09499 A58 2.09539 0.00075 0.00257 -0.00277 -0.00020 2.09519 A59 2.09290 -0.00098 -0.00353 0.00364 0.00011 2.09300 A60 2.08961 0.00069 0.00281 -0.00305 -0.00024 2.08937 A61 2.09414 -0.00068 -0.00354 0.00390 0.00036 2.09451 A62 2.09943 -0.00002 0.00072 -0.00085 -0.00013 2.09930 A63 2.11082 0.00006 -0.00047 0.00087 0.00040 2.11123 A64 2.08278 -0.00040 -0.00230 0.00261 0.00031 2.08309 A65 2.08955 0.00034 0.00278 -0.00349 -0.00071 2.08884 A66 2.10690 -0.00121 -0.00172 0.00045 -0.00125 2.10564 A67 2.13522 0.00095 0.00054 0.00036 0.00091 2.13613 A68 2.04072 0.00025 0.00096 -0.00067 0.00030 2.04102 A69 2.09340 -0.00001 0.00043 -0.00094 -0.00052 2.09288 A70 2.09026 -0.00004 -0.00182 0.00269 0.00088 2.09114 A71 2.09953 0.00005 0.00136 -0.00173 -0.00036 2.09916 A72 2.06832 0.00011 0.00215 -0.00316 -0.00101 2.06731 A73 2.07578 -0.00014 -0.00037 0.00037 -0.00001 2.07578 A74 2.13908 0.00003 -0.00177 0.00279 0.00102 2.14010 A75 2.06149 0.00004 0.00138 -0.00207 -0.00069 2.06080 A76 2.10249 -0.00014 -0.00276 0.00397 0.00121 2.10370 A77 2.11920 0.00010 0.00139 -0.00190 -0.00051 2.11869 A78 2.08117 0.00010 -0.00014 0.00039 0.00025 2.08142 A79 2.11877 0.00009 0.00156 -0.00215 -0.00059 2.11818 A80 2.08324 -0.00019 -0.00142 0.00175 0.00033 2.08357 A81 2.07883 0.00094 0.00186 -0.00164 0.00021 2.07904 A82 2.05379 -0.00053 -0.00103 0.00109 0.00005 2.05384 A83 2.15050 -0.00041 -0.00083 0.00049 -0.00035 2.15015 A84 3.13322 0.00076 0.00617 0.00055 0.00673 3.13995 A85 3.14499 -0.00021 -0.00281 0.00378 0.00097 3.14596 D1 0.00245 -0.00004 -0.00267 0.00540 0.00273 0.00519 D2 3.13206 -0.00024 0.00252 -0.01153 -0.00904 3.12302 D3 0.00191 0.00005 0.00214 -0.00352 -0.00138 0.00052 D4 -3.12305 -0.00001 0.00292 -0.00517 -0.00224 -3.12529 D5 1.23863 0.00001 -0.05288 0.07084 0.01795 1.25659 D6 -0.86586 -0.00119 -0.05562 0.06996 0.01434 -0.85152 D7 -2.97101 -0.00074 -0.05520 0.07260 0.01740 -2.95360 D8 0.00742 0.00008 0.00238 -0.00280 -0.00042 0.00701 D9 3.06527 0.00008 -0.00264 0.00664 0.00399 3.06926 D10 -0.00931 -0.00011 -0.00243 0.00199 -0.00043 -0.00974 D11 -3.13160 -0.00012 -0.00812 0.01117 0.00307 -3.12854 D12 -3.05773 -0.00011 0.00387 -0.00951 -0.00566 -3.06339 D13 0.10316 -0.00012 -0.00182 -0.00034 -0.00216 0.10099 D14 -1.56608 0.00002 -0.01234 0.02352 0.01118 -1.55490 D15 2.57085 0.00018 -0.01033 0.02005 0.00973 2.58057 D16 0.53410 0.00011 -0.01328 0.02424 0.01095 0.54505 D17 1.47324 0.00010 -0.01887 0.03578 0.01691 1.49015 D18 -0.67302 0.00027 -0.01685 0.03231 0.01546 -0.65756 D19 -2.70977 0.00020 -0.01981 0.03650 0.01669 -2.69308 D20 -0.00345 -0.00005 -0.00171 0.00285 0.00114 -0.00231 D21 3.12853 0.00002 -0.00048 0.00116 0.00067 3.12920 D22 -0.00185 -0.00001 0.00033 -0.00171 -0.00138 -0.00323 D23 -3.13363 -0.00007 -0.00092 0.00002 -0.00090 -3.13453 D24 0.00661 0.00006 0.00125 -0.00024 0.00101 0.00763 D25 3.12792 0.00008 0.00723 -0.00986 -0.00262 3.12529 D26 -0.00610 0.00002 0.00240 -0.00567 -0.00327 -0.00938 D27 -3.13543 0.00018 -0.00290 0.01159 0.00867 -3.12676 D28 0.00770 0.00002 -0.00070 0.00290 0.00219 0.00989 D29 3.13892 0.00004 -0.00014 0.00174 0.00160 3.14052 D30 1.01267 0.00031 -0.03819 0.04142 0.00323 1.01590 D31 3.13049 -0.00015 -0.03949 0.04609 0.00660 3.13709 D32 -1.03134 0.00004 -0.03723 0.04268 0.00545 -1.02589 D33 3.13845 0.00020 -0.03582 0.03782 0.00200 3.14045 D34 -1.02692 -0.00025 -0.03712 0.04249 0.00536 -1.02155 D35 1.09444 -0.00007 -0.03486 0.03908 0.00422 1.09865 D36 -1.05779 0.00032 -0.03446 0.03682 0.00237 -1.05542 D37 1.06003 -0.00014 -0.03576 0.04150 0.00573 1.06577 D38 -3.10180 0.00005 -0.03350 0.03808 0.00458 -3.09721 D39 -0.96724 -0.00081 -0.03357 -0.04707 -0.08063 -1.04787 D40 1.18015 -0.00191 -0.03972 -0.04140 -0.08112 1.09903 D41 -3.04916 -0.00080 -0.03654 -0.04035 -0.07689 -3.12605 D42 -3.07682 -0.00053 -0.03516 -0.04598 -0.08115 3.12521 D43 -0.92943 -0.00163 -0.04131 -0.04031 -0.08163 -1.01107 D44 1.12444 -0.00053 -0.03814 -0.03926 -0.07740 1.04704 D45 1.09714 -0.00051 -0.03517 -0.04745 -0.08261 1.01453 D46 -3.03866 -0.00161 -0.04131 -0.04178 -0.08309 -3.12175 D47 -0.98479 -0.00051 -0.03814 -0.04072 -0.07886 -1.06365 D48 -0.04075 0.00027 0.00332 0.01268 0.01600 -0.02475 D49 3.13031 0.00057 0.01104 0.00665 0.01770 -3.13518 D50 2.03433 -0.00043 0.00344 0.00971 0.01315 2.04747 D51 -1.07780 -0.00013 0.01116 0.00368 0.01484 -1.06296 D52 -2.14330 0.00108 0.00681 0.00877 0.01557 -2.12772 D53 1.02776 0.00138 0.01453 0.00274 0.01727 1.04503 D54 1.02389 -0.00034 -0.00782 0.01534 0.00752 1.03140 D55 3.11994 -0.00023 -0.00640 0.01392 0.00752 3.12746 D56 -1.07183 -0.00020 -0.00373 0.01019 0.00646 -1.06537 D57 -1.12770 0.00052 -0.00049 0.00479 0.00429 -1.12341 D58 0.96836 0.00063 0.00092 0.00337 0.00429 0.97265 D59 3.05977 0.00066 0.00360 -0.00036 0.00324 3.06301 D60 3.09415 -0.00024 -0.00502 0.00908 0.00406 3.09822 D61 -1.09298 -0.00012 -0.00360 0.00766 0.00406 -1.08891 D62 0.99843 -0.00009 -0.00092 0.00393 0.00301 1.00144 D63 2.34145 0.00000 -0.00384 -0.00489 -0.00872 2.33273 D64 -0.81339 -0.00019 0.00189 -0.02357 -0.02167 -0.83506 D65 -1.78682 -0.00031 -0.01038 0.00277 -0.00762 -1.79444 D66 1.34152 -0.00050 -0.00465 -0.01591 -0.02056 1.32096 D67 0.28698 -0.00038 -0.00636 -0.00395 -0.01032 0.27666 D68 -2.86786 -0.00057 -0.00063 -0.02263 -0.02327 -2.89112 D69 -0.00575 -0.00005 -0.00131 0.00119 -0.00011 -0.00587 D70 -3.13619 -0.00008 -0.00191 0.00242 0.00052 -3.13568 D71 3.11741 0.00002 -0.00212 0.00294 0.00082 3.11823 D72 -0.01303 -0.00000 -0.00272 0.00417 0.00145 -0.01157 D73 3.00296 0.00004 -0.00674 0.01153 0.00480 3.00775 D74 -0.14137 0.00005 -0.00676 0.01164 0.00488 -0.13649 D75 -0.15035 0.00006 -0.00611 0.01023 0.00412 -0.14622 D76 2.98851 0.00007 -0.00613 0.01034 0.00421 2.99272 D77 3.13514 0.00001 -0.00148 0.00236 0.00088 3.13602 D78 -0.01529 -0.00002 -0.00378 0.00520 0.00142 -0.01387 D79 -0.00376 -0.00001 -0.00146 0.00226 0.00080 -0.00297 D80 3.12900 -0.00004 -0.00376 0.00510 0.00133 3.13033 D81 -3.13643 -0.00000 0.00133 -0.00201 -0.00068 -3.13711 D82 -0.00268 0.00003 0.00210 -0.00287 -0.00077 -0.00345 D83 0.00250 0.00001 0.00131 -0.00191 -0.00060 0.00190 D84 3.13624 0.00005 0.00209 -0.00277 -0.00068 3.13556 D85 0.00269 -0.00001 0.00027 -0.00055 -0.00029 0.00240 D86 3.13944 -0.00001 -0.00029 0.00010 -0.00019 3.13925 D87 -3.13019 0.00003 0.00255 -0.00337 -0.00082 -3.13101 D88 0.00656 0.00002 0.00200 -0.00272 -0.00073 0.00584 D89 3.13965 0.00001 0.00120 -0.00181 -0.00061 3.13904 D90 -0.00030 0.00002 0.00111 -0.00154 -0.00043 -0.00073 D91 0.00289 0.00001 0.00174 -0.00244 -0.00071 0.00218 D92 -3.13707 0.00002 0.00164 -0.00217 -0.00052 -3.13759 D93 -3.14090 -0.00000 -0.00135 0.00216 0.00081 -3.14009 D94 0.00368 -0.00003 -0.00208 0.00282 0.00074 0.00443 D95 -0.00094 -0.00001 -0.00125 0.00188 0.00063 -0.00031 D96 -3.13955 -0.00003 -0.00199 0.00255 0.00056 -3.13898 D97 -0.00018 -0.00001 0.00003 -0.00014 -0.00011 -0.00029 D98 -3.13389 -0.00004 -0.00072 0.00069 -0.00003 -3.13392 D99 3.13841 0.00002 0.00076 -0.00080 -0.00004 3.13837 D100 0.00470 -0.00001 0.00001 0.00004 0.00004 0.00474 D101 -3.10905 0.00008 0.00439 -0.00434 0.00006 -3.10899 D102 0.02868 0.00009 -0.00034 0.00253 0.00218 0.03086 D103 0.00462 -0.00020 -0.00293 0.00139 -0.00153 0.00309 D104 -3.14083 -0.00018 -0.00766 0.00826 0.00059 -3.14024 D105 -0.02059 0.00038 -0.00390 0.01035 0.00646 -0.01412 D106 3.10788 -0.00011 -0.00499 0.00542 0.00043 3.10832 D107 -3.13377 0.00069 0.00361 0.00452 0.00812 -3.12564 D108 -0.00530 0.00020 0.00251 -0.00042 0.00209 -0.00321 D109 3.13780 0.00009 0.00174 -0.00117 0.00057 3.13837 D110 -0.00066 0.00005 0.00142 -0.00160 -0.00018 -0.00084 D111 0.00009 0.00008 0.00653 -0.00808 -0.00156 -0.00147 D112 -3.13838 0.00003 0.00620 -0.00851 -0.00231 -3.14069 D113 -3.14136 0.00006 0.00038 0.00029 0.00067 -3.14070 D114 0.00182 -0.00007 -0.00152 0.00114 -0.00038 0.00144 D115 -0.00291 0.00011 0.00071 0.00071 0.00142 -0.00149 D116 3.14027 -0.00002 -0.00119 0.00157 0.00037 3.14064 D117 0.00232 -0.00011 -0.00118 0.00029 -0.00088 0.00143 D118 -3.14115 -0.00022 -0.00110 -0.00162 -0.00272 3.13932 D119 -3.14088 0.00003 0.00075 -0.00056 0.00018 -3.14071 D120 -0.00116 -0.00008 0.00083 -0.00248 -0.00166 -0.00282 D121 3.13048 -0.00053 -0.00151 -0.00533 -0.00684 3.12364 D122 0.00184 -0.00005 -0.00046 -0.00044 -0.00089 0.00094 D123 -0.00928 -0.00041 -0.00160 -0.00344 -0.00504 -0.01432 D124 -3.13792 0.00006 -0.00054 0.00145 0.00091 -3.13701 Item Value Threshold Converged? Maximum Force 0.003201 0.000002 NO RMS Force 0.000675 0.000001 NO Maximum Displacement 0.433983 0.000006 NO RMS Displacement 0.111720 0.000004 NO Predicted change in Energy=-4.259538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931798 8.026686 6.729174 2 9 0 -1.980417 10.815121 2.879091 3 9 0 2.380828 9.445400 -0.048705 4 8 0 1.133452 8.410194 4.461631 5 7 0 1.131952 11.243189 5.001253 6 7 0 2.245284 11.008790 5.746314 7 7 0 2.615050 12.686353 4.255938 8 7 0 -0.465156 7.348067 6.523738 9 7 0 3.656460 4.087542 12.057626 10 6 0 3.095253 11.901256 5.256997 11 6 0 1.375666 12.234308 4.121698 12 6 0 -0.048341 10.412637 5.144015 13 6 0 -0.018916 9.183153 4.198590 14 6 0 -1.313693 8.333131 4.410598 15 6 0 -1.335478 7.121247 3.479100 16 6 0 -1.438834 7.890801 5.840163 17 6 0 -2.169536 7.316224 8.086091 18 6 0 -0.856431 7.019903 7.805693 19 6 0 2.887904 4.590885 11.333214 20 6 0 0.102244 6.399159 8.720587 21 6 0 -0.212244 6.198781 10.075549 22 6 0 0.694357 5.605678 10.935567 23 6 0 1.950192 5.198481 10.453229 24 6 0 2.278621 5.394261 9.102211 25 6 0 1.361226 5.988056 8.252042 26 6 0 0.084099 9.649182 2.755759 27 6 0 1.195005 9.316550 1.977998 28 6 0 1.291633 9.782071 0.675859 29 6 0 0.318199 10.578827 0.092839 30 6 0 -0.795070 10.915489 0.855244 31 6 0 -0.890623 10.449532 2.156896 32 1 0 4.099664 11.991665 5.647995 33 1 0 0.626898 12.598659 3.431541 34 1 0 0.974194 7.976929 5.321052 35 1 0 -2.171359 8.970303 4.179664 36 1 0 -2.724486 7.144443 8.997109 37 1 0 -1.173233 6.516261 10.466049 38 1 0 0.440614 5.458541 11.979575 39 1 0 3.246466 5.078346 8.727943 40 1 0 1.612642 6.132520 7.207185 41 1 0 1.978535 8.696918 2.395706 42 1 0 0.428744 10.924811 -0.928194 43 1 0 -1.586780 11.536938 0.453551 44 1 0 -0.930943 11.026759 4.958225 45 1 0 -0.076770 10.077759 6.182174 46 1 0 -0.463584 6.486939 3.657304 47 1 0 -2.235833 6.526132 3.644147 48 1 0 -1.325019 7.438129 2.432935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848055 0.000000 3 F 8.727908 5.428497 0.000000 4 O 4.670662 4.240789 4.792779 0.000000 5 N 5.463118 3.791260 5.503982 2.883931 0.000000 6 N 6.054843 5.110286 6.003733 3.104720 1.359988 7 N 7.654861 5.149323 5.393384 4.530230 2.199499 8 N 2.566525 5.253565 7.462938 2.817082 4.476683 9 N 9.344218 12.699615 13.300268 9.096705 10.361894 10 C 7.314707 5.709339 5.890000 4.082743 2.086387 11 C 6.561802 3.849865 5.116700 3.846826 1.347342 12 C 4.064457 3.004130 5.813842 2.423234 1.450272 13 C 4.028169 2.872609 4.885393 1.412306 2.492491 14 C 2.843934 2.991707 5.896780 2.448890 3.846881 15 C 3.732430 3.797454 5.626547 2.953365 5.039401 16 C 1.742913 4.196774 7.189253 2.964249 4.307112 17 C 1.710855 6.276217 9.561073 5.024262 5.986409 18 C 2.545516 6.319686 8.834843 4.132226 5.445612 19 C 8.177459 11.572116 12.384326 8.055053 9.350415 20 C 3.977433 7.613230 9.558871 4.821448 6.193413 21 C 4.683528 8.730753 10.943723 6.182016 7.280206 22 C 6.058385 9.959896 11.757631 7.068944 8.196896 23 C 6.760263 10.215865 11.336330 6.847000 8.181202 24 C 6.301542 9.287214 10.008068 5.651747 7.234823 25 C 4.990511 7.958376 9.049598 4.503982 6.183577 26 C 5.245584 2.374205 3.630635 2.355044 2.946370 27 C 6.424012 3.625051 2.351660 2.644561 3.585525 28 C 7.586921 4.077712 1.350809 4.029781 4.568304 29 C 7.817726 3.619761 2.357781 4.945094 5.019572 30 C 6.885770 2.347568 3.614501 4.796011 4.583687 31 C 5.562580 1.357524 4.071284 3.683420 3.579255 32 H 8.144412 6.783692 6.472268 4.799251 3.128228 33 H 6.666456 3.206915 5.013126 4.342917 2.134566 34 H 4.152355 4.769512 5.741892 0.975544 3.285668 35 H 2.822885 2.265238 6.231150 3.363777 4.093028 36 H 2.442307 7.173400 10.638862 6.087394 6.902079 37 H 4.397519 8.757494 11.479167 6.705283 7.584308 38 H 6.747981 10.833889 12.819477 8.106279 9.090494 39 H 7.131531 9.718023 9.841242 5.810978 7.507642 40 H 4.946543 7.319100 8.013315 3.599373 5.587140 41 H 6.583276 4.515943 2.587897 2.250427 3.740197 42 H 8.850291 4.506829 2.602458 5.989167 5.979482 43 H 7.315353 2.561096 4.513171 5.765492 5.306542 44 H 4.017476 2.338587 6.207888 3.369681 2.074663 45 H 3.557709 3.883031 6.727817 2.684340 2.052757 46 H 4.230755 4.651834 5.529708 2.626094 5.193635 47 H 3.500488 4.364169 6.593394 3.945890 5.952675 48 H 4.624479 3.468815 4.890908 3.332356 5.206866 6 7 8 9 10 6 N 0.000000 7 N 2.274240 0.000000 8 N 4.620797 6.567183 0.000000 9 N 9.472474 11.657205 7.631687 0.000000 10 C 1.326037 1.359813 5.917151 10.373892 0.000000 11 C 2.213031 1.326061 5.747502 11.599602 2.087296 12 C 2.445174 3.612771 3.386585 10.076229 3.480077 13 C 3.294693 4.383318 2.995495 10.061714 4.266891 14 C 4.648614 5.865960 2.481074 10.060044 5.734694 15 C 5.751096 6.868810 3.174701 10.378532 6.755796 16 C 4.827358 6.476192 1.307625 8.892899 6.081264 17 C 6.212908 8.148657 2.312330 7.754980 7.532880 18 C 5.456454 7.533963 1.379926 6.858853 6.777851 19 C 8.533224 10.756342 6.478897 1.169960 9.508151 20 C 5.889619 8.110246 2.459372 5.395541 7.157348 21 C 6.922276 9.162426 3.741681 4.832477 8.165550 22 C 7.650316 9.921818 4.883095 3.512522 8.811627 23 C 7.483436 9.742519 5.088764 2.592224 8.557990 24 C 6.541107 8.762086 4.241955 3.512896 7.602206 25 C 5.680493 7.899880 2.858729 4.833479 6.851502 26 C 3.932260 4.228552 4.449099 11.411325 4.516090 27 C 4.262273 4.308261 5.224445 11.618958 4.587317 28 C 5.303188 4.796170 6.573308 12.944678 5.360113 29 C 5.988348 5.200825 7.239332 14.015595 6.010772 30 C 5.759776 5.131236 6.705756 13.853892 5.956658 31 C 4.799021 4.658228 5.373028 12.616471 5.254078 32 H 2.101056 2.150464 6.570199 10.186018 1.081617 33 H 3.241147 2.154081 6.190557 12.491065 3.148243 34 H 3.314921 5.099564 1.978295 8.228202 4.461316 35 H 5.110436 6.060078 3.322268 10.948384 6.122771 36 H 7.085157 9.038922 3.356128 7.708948 8.395539 37 H 7.358327 9.538690 4.090854 5.635399 8.622782 38 H 8.539065 10.799260 5.844389 3.496769 9.682393 39 H 6.712872 8.847559 4.877119 3.498082 7.656529 40 H 5.129560 7.257231 2.502378 5.646761 6.267350 41 H 4.079520 4.447606 4.983139 10.835796 4.438673 42 H 6.917798 5.895607 8.314052 15.026574 6.805901 43 H 6.555684 5.782272 7.460018 14.752615 6.717682 44 H 3.272586 3.977628 4.024993 10.936110 4.130891 45 H 2.539434 4.214385 2.778261 9.183717 3.773967 46 H 5.670014 6.947595 2.992990 9.659052 6.673766 47 H 6.677854 7.864710 3.478925 10.557105 7.740395 48 H 6.039468 6.811119 4.181166 11.343556 6.887208 11 12 13 14 15 11 C 0.000000 12 C 2.528125 0.000000 13 C 3.355639 1.551233 0.000000 14 C 4.747136 2.542315 1.563309 0.000000 15 C 5.822939 3.906649 2.549992 1.528667 0.000000 16 C 5.453493 2.962726 2.526084 1.501656 2.485460 17 C 7.243784 4.768967 4.819051 3.908428 4.685940 18 C 6.763438 4.387274 4.288621 3.668831 4.354212 19 C 10.616720 8.990022 8.968912 8.920786 9.269670 20 C 7.537927 5.377968 5.311662 4.931645 5.482849 21 C 8.625392 6.488718 6.594126 6.153073 6.754682 22 C 9.530568 7.563103 7.661198 7.351631 7.875029 23 C 9.482680 7.705148 7.673038 7.549328 7.945510 24 C 8.509234 6.801923 6.609075 6.599462 6.903880 25 C 7.488365 5.587810 5.342650 5.235577 5.597974 26 C 3.196374 2.510811 1.519723 2.534622 2.988123 27 C 3.625107 3.573652 2.534252 3.630183 3.670969 28 C 4.230169 4.707183 3.806032 4.778644 4.673314 29 C 4.482249 5.067184 4.349568 5.133154 5.114320 30 C 4.137764 4.382239 3.844654 4.424713 4.644667 31 C 3.490263 3.103818 2.555798 3.120468 3.608823 32 H 3.131872 4.466908 5.191456 6.649847 7.613530 33 H 1.081537 2.857833 3.559652 4.787398 5.818524 34 H 4.441273 2.647564 1.923842 2.488019 3.075641 35 H 4.820630 2.741807 2.163024 1.093119 2.146740 36 H 8.153993 5.717444 5.873860 4.943621 5.690193 37 H 8.913122 6.691127 6.908387 6.323704 7.014969 38 H 10.417849 8.456182 8.638728 8.284339 8.841785 39 H 8.713506 7.221838 6.930166 7.073057 7.260717 40 H 6.841651 5.033381 4.584756 4.607279 4.854648 41 H 3.981912 3.821664 2.734342 3.876970 3.826116 42 H 5.302155 6.112418 5.433018 6.185111 6.083077 43 H 4.766310 5.062737 4.692954 5.098743 5.358678 44 H 2.734665 1.091170 2.192652 2.775253 4.195770 45 H 3.317504 1.091203 2.176757 2.777083 4.199037 46 H 6.052334 4.218274 2.785730 2.167616 1.092842 47 H 6.771576 4.705278 3.504552 2.168647 1.091806 48 H 5.757513 4.222270 2.805094 2.170786 1.093154 16 17 18 19 20 16 C 0.000000 17 C 2.430690 0.000000 18 C 2.227322 1.375018 0.000000 19 C 7.731992 6.599165 5.688900 0.000000 20 C 3.591205 2.530726 1.463356 4.225586 0.000000 21 C 4.722917 3.006262 2.498293 3.711868 1.405338 22 C 5.977912 4.387182 3.768433 2.449403 2.426180 23 C 6.325698 5.201955 4.266633 1.422269 2.803318 24 C 5.540138 4.951014 3.761944 2.448268 2.427360 25 C 4.156673 3.775957 2.486351 3.711664 1.404841 26 C 3.863260 6.239712 5.770575 10.345068 6.792801 27 C 4.887350 7.254670 6.591283 10.616868 7.427503 28 C 6.140227 8.542344 7.942184 11.961426 8.807746 29 C 6.583645 8.984736 8.575186 12.992493 9.589280 30 C 5.866224 8.193229 7.967941 12.780953 9.114056 31 C 4.518196 6.827049 6.608512 11.524141 7.776461 32 H 6.894126 8.191881 7.344178 9.410719 7.529695 33 H 5.677379 7.575552 7.242651 11.474887 8.165970 34 H 2.469736 4.238515 3.231180 7.160563 3.847920 35 H 2.111676 4.242187 4.322173 9.795342 5.692102 36 H 3.489449 1.080477 2.219146 6.593706 2.936377 37 H 4.833087 2.701252 2.726081 4.577322 2.164992 38 H 6.865901 5.042131 4.641279 2.675787 3.408851 39 H 6.180713 5.895180 4.631841 2.674625 3.410386 40 H 3.777804 4.059372 2.691093 4.585526 2.154712 41 H 4.918589 7.175882 6.333827 9.877525 6.986006 42 H 7.648773 10.051382 9.653018 14.018139 10.662415 43 H 6.506289 8.741264 8.659735 13.661534 9.878940 44 H 3.296969 5.008565 4.916149 9.830796 6.052894 45 H 2.599033 3.953561 3.548826 8.088776 4.472995 46 H 2.772510 4.817898 4.200894 8.587612 5.095557 47 H 2.705553 4.512151 4.411918 9.440318 5.590435 48 H 3.439051 5.717189 5.409345 10.250390 6.530782 21 22 23 24 25 21 C 0.000000 22 C 1.383231 0.000000 23 C 2.412337 1.405554 0.000000 24 C 2.792677 2.432239 1.404082 0.000000 25 C 2.417724 2.791457 2.411541 1.384555 0.000000 26 C 8.097680 9.145032 9.085268 7.949700 6.726368 27 C 8.790402 9.708721 9.452954 8.204449 7.104234 28 C 10.171322 11.093269 10.818501 9.551462 8.473367 29 C 10.914242 11.934759 11.787672 10.577890 9.419962 30 C 10.373092 11.490230 11.503997 10.389609 9.145591 31 C 9.012999 10.150870 10.221199 9.156270 7.882031 32 H 8.470731 8.963000 8.594059 7.666390 7.093900 33 H 9.263123 10.257522 10.286780 9.316010 8.214411 34 H 5.212934 6.101141 5.917058 4.761183 3.563160 35 H 6.803009 8.073119 8.400681 7.538028 6.160943 36 H 2.892865 4.220652 5.268744 5.301439 4.311078 37 H 1.084796 2.130140 3.390057 3.877400 3.406510 38 H 2.144643 1.084429 2.162450 3.414912 3.875876 39 H 3.877382 3.415398 2.161335 1.084713 2.146668 40 H 3.400311 3.875777 3.394580 2.140018 1.084347 41 H 8.367806 9.172465 8.784278 7.481631 6.481950 42 H 11.992855 13.004328 12.831307 11.602502 10.465076 43 H 11.089099 12.257900 12.356366 11.290400 10.014854 44 H 7.071980 8.231546 8.512628 7.694086 6.441413 45 H 5.497563 6.571826 6.793957 6.000803 4.803942 46 H 6.429625 7.422302 7.326052 6.193597 4.968947 47 H 6.750185 7.911893 8.102411 7.172997 5.870354 48 H 7.822008 8.929195 8.948081 7.851297 6.571198 26 27 28 29 30 26 C 0.000000 27 C 1.396305 0.000000 28 C 2.408689 1.386223 0.000000 29 C 2.830227 2.432274 1.386473 0.000000 30 C 2.447126 2.788831 2.381417 1.390673 0.000000 31 C 1.396166 2.380231 2.720518 2.395475 1.385836 32 H 5.475127 5.390933 6.122865 6.866975 6.934481 33 H 3.074203 3.634251 3.996101 3.914326 3.390038 34 H 3.188955 3.608234 4.993709 5.876599 5.631063 35 H 2.752358 4.037280 4.992788 5.048503 4.090194 36 H 7.288094 8.327567 9.608824 10.016933 9.177875 37 H 8.416927 9.246469 10.610792 11.239765 10.576568 38 H 10.137424 10.746389 12.132236 12.943215 12.452145 39 H 8.158437 8.229983 9.527983 10.648712 10.601209 40 H 5.875249 6.136519 7.488690 8.488766 8.307888 41 H 2.150658 1.082748 2.146454 3.406097 3.871429 42 H 3.913760 3.408755 2.150213 1.083713 2.162975 43 H 3.414033 3.872001 3.378497 2.162645 1.083680 44 H 2.789066 4.040573 4.982746 5.043112 4.106737 45 H 3.456860 4.457797 5.681502 6.122669 5.440030 46 H 3.333545 3.684791 4.777834 5.482713 5.251045 47 H 3.990584 4.725795 5.644014 5.963154 5.396316 48 H 2.641702 3.175840 3.927881 4.247375 3.855124 31 32 33 34 35 31 C 0.000000 32 H 6.282429 0.000000 33 H 2.923412 4.164278 0.000000 34 H 4.427550 5.098388 5.005124 0.000000 35 H 2.814248 7.114095 4.642725 3.490568 0.000000 36 H 7.815061 9.015606 8.482676 5.280782 5.181456 37 H 9.197420 8.999841 9.472083 5.763332 6.821820 38 H 11.098073 9.806083 11.139339 7.138831 8.943908 39 H 9.441600 7.616299 9.563950 5.017161 8.073846 40 H 7.099883 6.553314 7.552359 2.714213 5.615830 41 H 3.370572 5.092340 4.257166 3.175647 4.525357 42 H 3.388864 7.606582 4.674219 6.931133 6.055646 43 H 2.137398 7.715223 3.859540 6.551704 4.562156 44 H 2.860465 5.168542 2.688587 3.614230 2.524639 45 H 4.123522 4.625039 3.796850 2.501909 3.102226 46 H 4.258607 7.422135 6.212346 2.656187 3.058831 47 H 4.406197 8.603835 6.716846 3.901422 2.502979 48 H 3.055069 7.778078 5.606984 3.730672 2.472834 36 37 38 39 40 36 H 0.000000 37 H 2.226833 0.000000 38 H 4.664250 2.452352 0.000000 39 H 6.324039 4.962091 4.311666 0.000000 40 H 4.799843 4.304481 4.960202 2.468476 0.000000 41 H 8.252702 8.934167 10.232440 7.402631 5.464461 42 H 11.079065 12.321949 14.017516 11.634504 9.515884 43 H 9.673716 11.208406 13.187360 11.555918 9.222559 44 H 5.882326 7.123162 9.065626 8.188110 5.956611 45 H 4.851660 5.677860 7.430661 6.520658 4.412445 46 H 5.835881 6.845690 8.434179 6.438943 4.127708 47 H 5.410664 6.904170 8.819438 7.615554 5.259366 48 H 6.718120 8.087263 9.908308 8.129833 5.755687 41 42 43 44 45 41 H 0.000000 42 H 4.291115 0.000000 43 H 4.954710 2.519178 0.000000 44 H 4.523242 6.042274 4.580665 0.000000 45 H 4.524195 7.178466 6.101349 1.768690 0.000000 46 H 3.526979 6.443427 6.085071 4.745607 4.406652 47 H 4.902225 6.881471 5.975730 4.866743 4.870029 48 H 3.535450 5.150711 4.559245 4.405753 4.752112 46 47 48 46 H 0.000000 47 H 1.772732 0.000000 48 H 1.773673 1.768716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363553 0.0710682 0.0644770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7687318522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.047757 0.000601 -0.004087 Rot= 0.999999 -0.000306 -0.000688 0.001271 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3397 2923. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2105 292. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28913341 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.000392572 0.000841465 -0.000424958 2 9 -0.000884382 0.000437793 0.000520467 3 9 -0.001670867 0.000524781 0.000867278 4 8 -0.002325455 0.000155175 0.001051338 5 7 -0.000354393 -0.001665850 0.001405045 6 7 -0.000182728 -0.001044691 0.000243833 7 7 -0.001517305 -0.000577010 -0.000289383 8 7 -0.000415305 0.000571775 0.000113909 9 7 -0.000735577 0.000694393 -0.000821184 10 6 -0.001538717 0.000407038 -0.000795677 11 6 0.002296401 0.001760277 0.000163685 12 6 0.001679689 0.000080430 -0.000520060 13 6 0.000618155 -0.000026013 0.000221454 14 6 0.000710801 0.000055249 0.000274248 15 6 0.000103757 -0.000218770 0.000262300 16 6 0.000417919 -0.000348497 -0.000414213 17 6 0.000048607 -0.000191953 -0.000098032 18 6 0.000572113 -0.000139679 -0.000259185 19 6 0.001297488 -0.001326378 0.001602340 20 6 0.000467784 -0.000124439 0.000189858 21 6 0.000751113 -0.000244956 -0.000945060 22 6 0.000535694 0.000087741 -0.001138255 23 6 0.000010510 0.000201408 -0.000091470 24 6 -0.001261642 0.000307967 0.000792901 25 6 -0.000716762 0.000225873 0.000162205 26 6 0.000099575 -0.000058954 -0.000676960 27 6 -0.000155499 -0.000162797 0.000234535 28 6 0.001728036 -0.000434131 -0.001046002 29 6 0.000057977 -0.000132055 -0.000024472 30 6 0.000082235 -0.000143713 0.000231178 31 6 0.000831223 0.000117566 -0.000386075 32 1 -0.000131682 -0.000027894 -0.000062332 33 1 -0.000029297 0.000056923 -0.000431605 34 1 0.000944943 -0.000110440 -0.000548901 35 1 -0.000337685 0.000436272 -0.000149834 36 1 0.000080867 -0.000101758 -0.000029379 37 1 -0.000331384 0.000286343 -0.000000087 38 1 0.000367399 -0.000177953 0.000172315 39 1 0.000083320 -0.000060606 0.000319906 40 1 -0.000296070 0.000237652 -0.000165239 41 1 -0.000074973 0.000255941 0.000138822 42 1 0.000178136 -0.000068489 0.000022258 43 1 -0.000220126 0.000057183 0.000074421 44 1 -0.000463973 0.000308691 -0.000603482 45 1 0.000028397 -0.000443009 0.000698041 46 1 0.000106123 0.000172481 -0.000051849 47 1 -0.000171515 -0.000350472 0.000058374 48 1 0.000109645 -0.000099911 0.000152983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325455 RMS 0.000660065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479114 RMS 0.000463666 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= -3.41D-04 DEPred=-4.26D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 4.2426D-01 7.6279D-01 Trust test= 7.99D-01 RLast= 2.54D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00218 0.00385 0.00463 0.00618 0.00776 Eigenvalues --- 0.01083 0.01235 0.01323 0.01447 0.01520 Eigenvalues --- 0.01680 0.01708 0.01775 0.01805 0.01848 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 0.02210 0.02218 0.02230 0.02235 Eigenvalues --- 0.02244 0.02255 0.02260 0.02316 0.02351 Eigenvalues --- 0.02435 0.02481 0.02516 0.04233 0.04458 Eigenvalues --- 0.04939 0.05317 0.05392 0.05608 0.05622 Eigenvalues --- 0.05897 0.06758 0.07348 0.09570 0.12481 Eigenvalues --- 0.15652 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16053 0.16206 0.16483 Eigenvalues --- 0.17573 0.18730 0.19588 0.21827 0.22024 Eigenvalues --- 0.22362 0.22820 0.23215 0.23520 0.23723 Eigenvalues --- 0.23756 0.24305 0.24607 0.24926 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25151 Eigenvalues --- 0.26512 0.27326 0.28010 0.29272 0.29555 Eigenvalues --- 0.30085 0.31708 0.33665 0.34274 0.34438 Eigenvalues --- 0.34487 0.34520 0.34588 0.34778 0.35276 Eigenvalues --- 0.35351 0.35399 0.35424 0.35495 0.35530 Eigenvalues --- 0.35566 0.35693 0.35824 0.35932 0.36275 Eigenvalues --- 0.36804 0.40072 0.41441 0.42017 0.42290 Eigenvalues --- 0.42968 0.43044 0.44146 0.45142 0.46108 Eigenvalues --- 0.46499 0.46662 0.46725 0.46935 0.47178 Eigenvalues --- 0.47692 0.48021 0.48491 0.49024 0.50977 Eigenvalues --- 0.52883 0.53033 0.53557 0.56239 0.58811 Eigenvalues --- 0.63098 0.64401 1.22688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.96344012D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59426 0.21152 0.25804 -0.06382 Iteration 1 RMS(Cart)= 0.03456439 RMS(Int)= 0.00011021 Iteration 2 RMS(Cart)= 0.00031327 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29363 -0.00009 0.00153 -0.00097 0.00057 3.29420 R2 3.23305 0.00067 0.00037 0.00109 0.00146 3.23451 R3 2.56535 0.00110 0.00070 0.00084 0.00154 2.56689 R4 2.55266 -0.00194 -0.00175 -0.00118 -0.00293 2.54973 R5 2.66887 -0.00106 -0.00154 -0.00073 -0.00227 2.66660 R6 1.84351 -0.00059 -0.00105 -0.00018 -0.00123 1.84229 R7 2.57001 -0.00097 0.00048 -0.00148 -0.00100 2.56900 R8 2.54611 0.00130 0.00053 0.00145 0.00199 2.54809 R9 2.74062 -0.00182 -0.00158 -0.00166 -0.00323 2.73738 R10 2.50585 0.00005 -0.00006 0.00002 -0.00004 2.50581 R11 2.56967 -0.00037 -0.00016 -0.00036 -0.00052 2.56915 R12 2.50589 -0.00248 -0.00045 -0.00255 -0.00299 2.50290 R13 2.47105 -0.00060 -0.00072 -0.00013 -0.00085 2.47020 R14 2.60768 -0.00072 -0.00030 -0.00061 -0.00091 2.60677 R15 2.21090 -0.00129 -0.00022 -0.00048 -0.00070 2.21020 R16 2.04396 -0.00014 0.00016 -0.00046 -0.00030 2.04366 R17 2.04381 0.00031 0.00020 0.00035 0.00055 2.04436 R18 2.93141 -0.00104 -0.00036 -0.00121 -0.00157 2.92983 R19 2.06201 0.00065 0.00008 0.00114 0.00122 2.06323 R20 2.06207 0.00080 0.00047 0.00067 0.00114 2.06321 R21 2.95423 -0.00128 -0.00081 -0.00098 -0.00178 2.95244 R22 2.87186 0.00016 0.00115 -0.00094 0.00020 2.87206 R23 2.88876 0.00013 -0.00005 0.00020 0.00016 2.88892 R24 2.83772 -0.00123 -0.00073 -0.00119 -0.00192 2.83580 R25 2.06570 0.00055 0.00026 0.00066 0.00092 2.06662 R26 2.06517 -0.00003 -0.00004 -0.00015 -0.00018 2.06499 R27 2.06321 0.00034 0.00002 0.00057 0.00058 2.06380 R28 2.06576 -0.00017 0.00005 -0.00022 -0.00018 2.06559 R29 2.59841 0.00028 0.00006 0.00022 0.00028 2.59869 R30 2.04181 -0.00005 0.00009 -0.00016 -0.00007 2.04174 R31 2.76534 0.00011 -0.00014 0.00036 0.00023 2.76557 R32 2.68770 0.00112 0.00029 0.00139 0.00168 2.68938 R33 2.65570 -0.00085 -0.00021 -0.00097 -0.00118 2.65453 R34 2.65476 -0.00120 -0.00011 -0.00144 -0.00155 2.65321 R35 2.61393 0.00037 -0.00019 0.00055 0.00037 2.61430 R36 2.04997 0.00038 0.00022 0.00049 0.00072 2.05068 R37 2.65611 -0.00095 -0.00000 -0.00123 -0.00124 2.65487 R38 2.04927 0.00010 0.00015 0.00008 0.00023 2.04950 R39 2.65333 -0.00069 -0.00012 -0.00084 -0.00097 2.65236 R40 2.61643 0.00046 -0.00016 0.00066 0.00050 2.61693 R41 2.04981 -0.00002 0.00016 -0.00013 0.00003 2.04984 R42 2.04912 0.00012 0.00010 0.00008 0.00019 2.04930 R43 2.63863 -0.00030 0.00016 -0.00058 -0.00042 2.63821 R44 2.63837 0.00007 -0.00002 0.00010 0.00009 2.63846 R45 2.61958 0.00005 0.00034 -0.00015 0.00019 2.61977 R46 2.04610 -0.00015 -0.00012 -0.00005 -0.00017 2.04593 R47 2.62005 -0.00014 0.00027 -0.00023 0.00004 2.62009 R48 2.62799 0.00026 -0.00016 0.00040 0.00024 2.62823 R49 2.04792 -0.00002 0.00007 -0.00007 -0.00000 2.04792 R50 2.61885 -0.00022 -0.00009 -0.00019 -0.00028 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2.14010 -0.00012 -0.00069 0.00001 -0.00068 2.13941 A75 2.06080 0.00008 0.00047 0.00008 0.00054 2.06134 A76 2.10370 -0.00023 -0.00088 -0.00044 -0.00132 2.10238 A77 2.11869 0.00016 0.00041 0.00036 0.00078 2.11947 A78 2.08142 0.00001 -0.00011 0.00010 -0.00001 2.08142 A79 2.11818 0.00017 0.00044 0.00040 0.00083 2.11902 A80 2.08357 -0.00018 -0.00032 -0.00050 -0.00083 2.08275 A81 2.07904 0.00026 0.00019 0.00073 0.00093 2.07997 A82 2.05384 -0.00006 -0.00030 -0.00008 -0.00037 2.05347 A83 2.15015 -0.00020 0.00014 -0.00069 -0.00056 2.14959 A84 3.13995 0.00017 0.00021 0.00473 0.00494 3.14489 A85 3.14596 -0.00029 -0.00231 -0.00407 -0.00638 3.13958 D1 0.00519 -0.00023 -0.00219 -0.00400 -0.00619 -0.00100 D2 3.12302 0.00005 0.00527 -0.00219 0.00309 3.12611 D3 0.00052 0.00021 0.00131 0.00396 0.00528 0.00581 D4 -3.12529 0.00008 0.00150 0.00128 0.00278 -3.12251 D5 1.25659 -0.00038 -0.01646 0.00060 -0.01586 1.24072 D6 -0.85152 0.00043 -0.01417 0.00100 -0.01317 -0.86469 D7 -2.95360 -0.00013 -0.01637 0.00143 -0.01495 -2.96856 D8 0.00701 0.00008 0.00061 0.00139 0.00200 0.00901 D9 3.06926 0.00005 -0.00236 0.00277 0.00040 3.06965 D10 -0.00974 -0.00003 0.00001 -0.00124 -0.00124 -0.01097 D11 -3.12854 -0.00018 -0.00251 -0.00223 -0.00474 -3.13328 D12 -3.06339 -0.00000 0.00354 -0.00281 0.00072 -3.06268 D13 0.10099 -0.00014 0.00102 -0.00380 -0.00279 0.09820 D14 -1.55490 0.00018 -0.00718 0.00948 0.00230 -1.55260 D15 2.58057 0.00027 -0.00566 0.00885 0.00318 2.58375 D16 0.54505 0.00000 -0.00677 0.00786 0.00109 0.54614 D17 1.49015 0.00016 -0.01103 0.01132 0.00030 1.49045 D18 -0.65756 0.00025 -0.00951 0.01069 0.00118 -0.65638 D19 -2.69308 -0.00001 -0.01061 0.00971 -0.00090 -2.69399 D20 -0.00231 -0.00012 -0.00105 -0.00119 -0.00225 -0.00456 D21 3.12920 0.00001 -0.00040 0.00046 0.00005 3.12925 D22 -0.00323 0.00010 0.00106 0.00050 0.00157 -0.00166 D23 -3.13453 -0.00003 0.00039 -0.00118 -0.00079 -3.13531 D24 0.00763 -0.00004 -0.00059 0.00044 -0.00015 0.00748 D25 3.12529 0.00011 0.00204 0.00152 0.00355 3.12884 D26 -0.00938 0.00018 0.00242 0.00283 0.00525 -0.00412 D27 -3.12676 -0.00013 -0.00517 0.00094 -0.00422 -3.13098 D28 0.00989 -0.00002 -0.00138 0.00031 -0.00107 0.00882 D29 3.14052 0.00000 -0.00090 0.00014 -0.00076 3.13976 D30 1.01590 0.00022 -0.00134 -0.00740 -0.00874 1.00716 D31 3.13709 -0.00043 -0.00486 -0.00760 -0.01246 3.12463 D32 -1.02589 0.00005 -0.00309 -0.00669 -0.00978 -1.03567 D33 3.14045 0.00023 -0.00100 -0.00701 -0.00801 3.13243 D34 -1.02155 -0.00041 -0.00452 -0.00721 -0.01173 -1.03328 D35 1.09865 0.00006 -0.00276 -0.00630 -0.00905 1.08960 D36 -1.05542 0.00023 -0.00094 -0.00634 -0.00728 -1.06270 D37 1.06577 -0.00042 -0.00446 -0.00654 -0.01100 1.05477 D38 -3.09721 0.00006 -0.00269 -0.00563 -0.00832 -3.10553 D39 -1.04787 0.00027 0.01790 0.00506 0.02296 -1.02491 D40 1.09903 0.00011 0.01567 0.00231 0.01797 1.11701 D41 -3.12605 -0.00017 0.01510 0.00290 0.01800 -3.10805 D42 3.12521 0.00059 0.01916 0.00595 0.02511 -3.13286 D43 -1.01107 0.00043 0.01693 0.00320 0.02012 -0.99094 D44 1.04704 0.00014 0.01635 0.00379 0.02015 1.06719 D45 1.01453 0.00043 0.01950 0.00410 0.02360 1.03813 D46 -3.12175 0.00027 0.01727 0.00135 0.01861 -3.10314 D47 -1.06365 -0.00001 0.01669 0.00195 0.01864 -1.04501 D48 -0.02475 -0.00007 -0.00268 0.00957 0.00689 -0.01786 D49 -3.13518 0.00003 -0.00164 0.01313 0.01148 -3.12370 D50 2.04747 0.00026 -0.00133 0.00886 0.00754 2.05501 D51 -1.06296 0.00036 -0.00029 0.01242 0.01213 -1.05083 D52 -2.12772 -0.00001 -0.00152 0.00980 0.00828 -2.11944 D53 1.04503 0.00009 -0.00048 0.01335 0.01288 1.05791 D54 1.03140 -0.00067 -0.00497 -0.00402 -0.00898 1.02242 D55 3.12746 -0.00067 -0.00480 -0.00374 -0.00854 3.11892 D56 -1.06537 -0.00050 -0.00406 -0.00261 -0.00668 -1.07205 D57 -1.12341 0.00042 -0.00008 -0.00148 -0.00156 -1.12497 D58 0.97265 0.00042 0.00009 -0.00120 -0.00112 0.97153 D59 3.06301 0.00059 0.00082 -0.00008 0.00074 3.06375 D60 3.09822 -0.00006 -0.00200 -0.00277 -0.00476 3.09345 D61 -1.08891 -0.00005 -0.00183 -0.00249 -0.00432 -1.09323 D62 1.00144 0.00011 -0.00109 -0.00136 -0.00246 0.99899 D63 2.33273 -0.00027 0.00423 -0.00831 -0.00408 2.32865 D64 -0.83506 0.00007 0.01245 -0.00628 0.00617 -0.82889 D65 -1.79444 -0.00021 0.00129 -0.00978 -0.00850 -1.80293 D66 1.32096 0.00013 0.00951 -0.00775 0.00176 1.32271 D67 0.27666 0.00006 0.00392 -0.00823 -0.00431 0.27236 D68 -2.89112 0.00040 0.01214 -0.00620 0.00594 -2.88518 D69 -0.00587 -0.00016 -0.00028 -0.00331 -0.00359 -0.00946 D70 -3.13568 -0.00018 -0.00079 -0.00312 -0.00391 -3.13959 D71 3.11823 -0.00001 -0.00048 -0.00033 -0.00080 3.11743 D72 -0.01157 -0.00003 -0.00099 -0.00014 -0.00113 -0.01270 D73 3.00775 -0.00003 -0.00296 0.00080 -0.00217 3.00559 D74 -0.13649 -0.00001 -0.00293 0.00112 -0.00181 -0.13829 D75 -0.14622 -0.00001 -0.00242 0.00059 -0.00183 -0.14806 D76 2.99272 0.00001 -0.00238 0.00091 -0.00147 2.99125 D77 3.13602 -0.00001 -0.00058 0.00009 -0.00049 3.13553 D78 -0.01387 -0.00006 -0.00107 -0.00096 -0.00203 -0.01590 D79 -0.00297 -0.00002 -0.00061 -0.00024 -0.00085 -0.00381 D80 3.13033 -0.00008 -0.00110 -0.00128 -0.00238 3.12795 D81 -3.13711 0.00001 0.00047 0.00008 0.00054 -3.13657 D82 -0.00345 0.00003 0.00070 0.00037 0.00107 -0.00238 D83 0.00190 0.00003 0.00050 0.00040 0.00090 0.00280 D84 3.13556 0.00005 0.00073 0.00069 0.00143 3.13698 D85 0.00240 -0.00001 0.00017 -0.00020 -0.00003 0.00237 D86 3.13925 -0.00001 0.00009 -0.00032 -0.00024 3.13901 D87 -3.13101 0.00005 0.00066 0.00083 0.00149 -3.12952 D88 0.00584 0.00005 0.00058 0.00071 0.00129 0.00712 D89 3.13904 0.00003 0.00048 0.00038 0.00085 3.13989 D90 -0.00073 0.00003 0.00039 0.00048 0.00088 0.00014 D91 0.00218 0.00003 0.00056 0.00049 0.00105 0.00323 D92 -3.13759 0.00003 0.00047 0.00060 0.00107 -3.13652 D93 -3.14009 -0.00003 -0.00059 -0.00022 -0.00080 -3.14089 D94 0.00443 -0.00004 -0.00064 -0.00060 -0.00124 0.00318 D95 -0.00031 -0.00003 -0.00050 -0.00033 -0.00083 -0.00114 D96 -3.13898 -0.00004 -0.00056 -0.00071 -0.00127 -3.14025 D97 -0.00029 -0.00000 0.00005 -0.00012 -0.00007 -0.00036 D98 -3.13392 -0.00002 -0.00018 -0.00041 -0.00058 -3.13451 D99 3.13837 0.00001 0.00011 0.00026 0.00037 3.13874 D100 0.00474 -0.00001 -0.00012 -0.00002 -0.00015 0.00459 D101 -3.10899 -0.00001 0.00070 0.00070 0.00140 -3.10759 D102 0.03086 -0.00006 -0.00054 -0.00005 -0.00058 0.03028 D103 0.00309 -0.00011 -0.00028 -0.00267 -0.00295 0.00013 D104 -3.14024 -0.00016 -0.00152 -0.00342 -0.00494 3.13800 D105 -0.01412 0.00001 -0.00309 0.00195 -0.00114 -0.01527 D106 3.10832 0.00002 -0.00111 -0.00027 -0.00139 3.10693 D107 -3.12564 0.00012 -0.00210 0.00542 0.00332 -3.12232 D108 -0.00321 0.00012 -0.00013 0.00320 0.00307 -0.00013 D109 3.13837 0.00006 0.00014 0.00137 0.00152 3.13989 D110 -0.00084 0.00003 0.00055 0.00036 0.00092 0.00008 D111 -0.00147 0.00010 0.00139 0.00213 0.00352 0.00204 D112 -3.14069 0.00007 0.00180 0.00112 0.00292 -3.13777 D113 -3.14070 0.00002 0.00002 0.00058 0.00060 -3.14010 D114 0.00144 -0.00003 -0.00001 -0.00095 -0.00096 0.00048 D115 -0.00149 0.00006 -0.00039 0.00159 0.00120 -0.00029 D116 3.14064 -0.00000 -0.00042 0.00007 -0.00035 3.14029 D117 0.00143 -0.00005 -0.00002 -0.00112 -0.00115 0.00029 D118 3.13932 -0.00004 0.00069 -0.00188 -0.00118 3.13813 D119 -3.14071 0.00001 0.00001 0.00042 0.00043 -3.14028 D120 -0.00282 0.00001 0.00072 -0.00034 0.00039 -0.00244 D121 3.12364 -0.00004 0.00224 -0.00350 -0.00126 3.12239 D122 0.00094 -0.00005 0.00028 -0.00131 -0.00103 -0.00008 D123 -0.01432 -0.00004 0.00154 -0.00276 -0.00122 -0.01554 D124 -3.13701 -0.00005 -0.00042 -0.00057 -0.00099 -3.13801 Item Value Threshold Converged? Maximum Force 0.002479 0.000002 NO RMS Force 0.000464 0.000001 NO Maximum Displacement 0.155579 0.000006 NO RMS Displacement 0.034630 0.000004 NO Predicted change in Energy=-9.835287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940200 8.019263 6.708867 2 9 0 -1.974503 10.842052 2.899958 3 9 0 2.356229 9.464292 -0.068976 4 8 0 1.122856 8.383192 4.433360 5 7 0 1.135975 11.199414 5.023246 6 7 0 2.242395 10.940859 5.769643 7 7 0 2.635313 12.640500 4.307696 8 7 0 -0.470966 7.346489 6.509181 9 7 0 3.677126 4.154220 12.063704 10 6 0 3.101158 11.834772 5.298720 11 6 0 1.394016 12.202722 4.160141 12 6 0 -0.050557 10.377722 5.146913 13 6 0 -0.026465 9.162950 4.183850 14 6 0 -1.320674 8.312334 4.389909 15 6 0 -1.331920 7.094413 3.465994 16 6 0 -1.447086 7.877159 5.820493 17 6 0 -2.175434 7.318211 8.070236 18 6 0 -0.860432 7.026465 7.793225 19 6 0 2.900154 4.643507 11.339236 20 6 0 0.102076 6.418563 8.712898 21 6 0 -0.208494 6.228866 10.069654 22 6 0 0.702091 5.647230 10.933599 23 6 0 1.958645 5.240520 10.454641 24 6 0 2.282610 5.427106 9.101777 25 6 0 1.361783 6.009478 8.247002 26 6 0 0.074355 9.649419 2.747512 27 6 0 1.178696 9.317060 1.960741 28 6 0 1.275867 9.801682 0.665520 29 6 0 0.309101 10.618648 0.099574 30 6 0 -0.796606 10.957420 0.872214 31 6 0 -0.892502 10.472360 2.166684 32 1 0 4.104369 11.909336 5.695659 33 1 0 0.653577 12.583331 3.469318 34 1 0 0.974775 7.947091 5.292610 35 1 0 -2.179361 8.946630 4.152635 36 1 0 -2.729396 7.149853 8.982450 37 1 0 -1.170111 6.547485 10.458731 38 1 0 0.451880 5.508119 11.979683 39 1 0 3.251883 5.112520 8.730048 40 1 0 1.610314 6.147291 7.200455 41 1 0 1.957335 8.684146 2.367301 42 1 0 0.420598 10.979113 -0.916332 43 1 0 -1.582574 11.595160 0.484597 44 1 0 -0.928287 11.001022 4.964848 45 1 0 -0.085964 10.026831 6.180189 46 1 0 -0.455234 6.468807 3.650732 47 1 0 -2.228063 6.492633 3.631838 48 1 0 -1.319705 7.404752 2.417984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838233 0.000000 3 F 8.722352 5.428447 0.000000 4 O 4.671060 4.241573 4.791766 0.000000 5 N 5.437820 3.783006 5.516375 2.877367 0.000000 6 N 6.023052 5.101674 6.023511 3.095267 1.359457 7 N 7.629403 5.144564 5.414928 4.519733 2.199262 8 N 2.567024 5.244623 7.466610 2.814969 4.431173 9 N 9.348895 12.674472 13.309529 9.090139 10.279117 10 C 7.283175 5.701042 5.914918 4.071355 2.083629 11 C 6.540853 3.845309 5.129355 3.838877 1.348392 12 C 4.043769 2.994324 5.816569 2.421612 1.448561 13 C 4.021639 2.874477 4.884114 1.411104 2.490590 14 C 2.843646 3.007809 5.893070 2.444943 3.843367 15 C 3.736059 3.844231 5.631588 2.936440 5.036524 16 C 1.743213 4.195031 7.188188 2.963917 4.283128 17 C 1.711627 6.260160 9.559729 5.023920 5.942501 18 C 2.546942 6.304278 8.837654 4.130718 5.391840 19 C 8.182040 11.550136 12.396900 8.052028 9.272754 20 C 3.979173 7.594057 9.564465 4.818319 6.126909 21 C 4.686430 8.706596 10.947036 6.179111 7.209728 22 C 6.061451 9.934270 11.762772 7.065100 8.120793 23 C 6.763942 10.194118 11.346578 6.843300 8.104644 24 C 6.302622 9.268614 10.020330 5.646024 7.160218 25 C 4.991208 7.942006 9.059810 4.498385 6.113839 26 C 5.238061 2.375591 3.629577 2.354733 2.951014 27 C 6.418278 3.626347 2.351172 2.643686 3.594999 28 C 7.581180 4.079214 1.349258 4.028914 4.578537 29 C 7.810090 3.620346 2.356201 4.943801 5.026286 30 C 6.877084 2.347871 3.613259 4.795075 4.585248 31 C 5.553574 1.358340 4.070458 3.682949 3.578166 32 H 8.110809 6.775523 6.501173 4.787119 3.125298 33 H 6.651363 3.203596 5.014674 4.334832 2.136030 34 H 4.163895 4.775334 5.740812 0.974896 3.267437 35 H 2.823687 2.281182 6.217842 3.361682 4.101762 36 H 2.443255 7.155341 10.637130 6.087297 6.856773 37 H 4.400094 8.730716 11.479349 6.703179 7.516846 38 H 6.752300 10.806460 12.823730 8.103286 9.013925 39 H 7.132757 9.702195 9.857126 5.804444 7.434226 40 H 4.945009 7.306570 8.025180 3.590778 5.521701 41 H 6.578534 4.516595 2.589052 2.248451 3.749033 42 H 8.843039 4.507700 2.599877 5.987585 5.986558 43 H 7.305596 2.560225 4.512340 5.764445 5.305324 44 H 3.997535 2.320261 6.203948 3.367893 2.074596 45 H 3.529376 3.871831 6.732965 2.685927 2.051001 46 H 4.234520 4.690108 5.541975 2.601489 5.176329 47 H 3.507969 4.417849 6.598676 3.930053 5.950341 48 H 4.627667 3.532151 4.892767 3.314391 5.217011 6 7 8 9 10 6 N 0.000000 7 N 2.276060 0.000000 8 N 4.563852 6.520893 0.000000 9 N 9.366542 11.543741 7.632167 0.000000 10 C 1.326017 1.359536 5.862590 10.251225 0.000000 11 C 2.214168 1.324478 5.707814 11.509008 2.084727 12 C 2.441832 3.610865 3.349760 10.023452 3.475535 13 C 3.289898 4.381067 2.984002 10.044702 4.261877 14 C 4.637701 5.864265 2.479147 10.057586 5.725915 15 C 5.733906 6.870697 3.172660 10.375736 6.744040 16 C 4.795947 6.453212 1.307176 8.893565 6.051567 17 C 6.159020 8.101034 2.311472 7.759579 7.478171 18 C 5.389333 7.475730 1.379446 6.861210 6.710929 19 C 8.432654 10.651975 6.480741 1.169590 9.393749 20 C 5.804729 8.033404 2.458819 5.397790 7.070107 21 C 6.833727 9.077248 3.740981 4.835125 8.071046 22 C 7.553906 9.825770 4.882523 3.515259 8.705921 23 C 7.384009 9.643781 5.089673 2.592741 8.448255 24 C 6.442531 8.668371 4.241200 3.512538 7.496095 25 C 5.588498 7.817318 2.857726 4.834253 6.756614 26 C 3.937193 4.235474 4.444211 11.400377 4.521722 27 C 4.275035 4.321479 5.224255 11.617527 4.601830 28 C 5.318268 4.813775 6.574783 12.945210 5.378818 29 C 5.999261 5.216075 7.238687 14.009740 6.025418 30 C 5.763733 5.139393 6.702258 13.840059 5.962908 31 C 4.798791 4.661571 5.367126 12.599658 5.255011 32 H 2.100088 2.149224 6.512686 10.043722 1.081458 33 H 3.242461 2.152539 6.158723 12.411898 3.146062 34 H 3.285890 5.074990 1.982659 8.218046 4.431208 35 H 5.113081 6.070404 3.321501 10.947632 6.126888 36 H 7.029407 8.987804 3.355031 7.714367 8.337487 37 H 7.275608 9.457341 4.089763 5.639092 8.533747 38 H 8.443057 10.700356 5.844454 3.498901 9.574992 39 H 6.614575 8.752590 4.876728 3.494629 7.548867 40 H 5.042326 7.181952 2.499533 5.647586 6.179535 41 H 4.092671 4.458422 4.984089 10.839656 4.452864 42 H 6.929839 5.912329 8.314390 15.022165 6.822347 43 H 6.556692 5.787866 7.455366 14.734576 6.720903 44 H 3.271779 3.977308 3.993710 10.884956 4.128321 45 H 2.534808 4.212225 2.727763 9.124919 3.768738 46 H 5.636155 6.933461 2.990201 9.654625 6.645101 47 H 6.658974 7.868003 3.477867 10.556315 7.727713 48 H 6.035414 6.828340 4.178712 11.339055 6.889684 11 12 13 14 15 11 C 0.000000 12 C 2.528069 0.000000 13 C 3.355375 1.550401 0.000000 14 C 4.749468 2.540095 1.562365 0.000000 15 C 5.831585 3.904805 2.549192 1.528751 0.000000 16 C 5.434990 2.942247 2.519924 1.500643 2.483873 17 C 7.203351 4.735138 4.808859 3.906880 4.686219 18 C 6.713827 4.346239 4.276407 3.667130 4.353372 19 C 10.533261 8.940513 8.954887 8.920136 9.268513 20 C 7.473499 5.330524 5.297211 4.929383 5.481160 21 C 8.554375 6.439824 6.579108 6.151202 6.754227 22 C 9.451612 7.511975 7.645272 7.349438 7.873796 23 C 9.402754 7.655045 7.658259 7.547910 7.943924 24 C 8.433169 6.752275 6.593509 6.596204 6.899768 25 C 7.420225 5.539568 5.327365 5.232198 5.593851 26 C 3.202558 2.510608 1.519830 2.536014 3.003645 27 C 3.634662 3.575998 2.533452 3.627283 3.675479 28 C 4.241618 4.708939 3.805614 4.778206 4.687485 29 C 4.491607 5.065869 4.348905 5.136362 5.142564 30 C 4.142470 4.377864 3.844500 4.432302 4.683704 31 C 3.492304 3.098322 2.556079 3.129181 3.645795 32 H 3.128882 4.462104 5.185749 6.638862 7.596587 33 H 1.081827 2.859168 3.559779 4.794431 5.836989 34 H 4.423646 2.642064 1.926172 2.493463 3.063401 35 H 4.834378 2.751076 2.163962 1.093606 2.149498 36 H 8.111022 5.683895 5.863869 4.942398 5.690985 37 H 8.844698 6.643758 6.893672 6.322022 7.015960 38 H 10.336855 8.405488 8.623318 8.283130 8.842012 39 H 8.637516 7.174073 6.915306 7.069929 7.255992 40 H 6.779273 4.987191 4.568714 4.601877 4.847678 41 H 3.988982 3.824405 2.732136 3.869693 3.814915 42 H 5.311811 6.111186 5.432327 6.188694 6.112855 43 H 4.768526 5.056325 4.692718 5.108522 5.404469 44 H 2.735822 1.091815 2.191290 2.777331 4.203699 45 H 3.317444 1.091805 2.176051 2.769316 4.185491 46 H 6.046239 4.204990 2.779652 2.166555 1.092744 47 H 6.782601 4.704350 3.504618 2.170101 1.092115 48 H 5.780994 4.230406 2.807492 2.170758 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429868 0.000000 18 C 2.226997 1.375165 0.000000 19 C 7.733791 6.603180 5.691633 0.000000 20 C 3.590739 2.531685 1.463476 4.228205 0.000000 21 C 4.722959 3.008852 2.498662 3.713340 1.404715 22 C 5.977909 4.389894 3.769047 2.450200 2.426209 23 C 6.326625 5.205073 4.268481 1.423156 2.805050 24 C 5.538972 4.951213 3.761512 2.449818 2.426715 25 C 4.155229 3.775703 2.485642 3.714077 1.404020 26 C 3.859909 6.231170 5.763066 10.337408 6.784174 27 C 4.885257 7.250623 6.589594 10.618931 7.426441 28 C 6.139382 8.538673 7.941649 11.965504 8.808153 29 C 6.582466 8.977597 8.571106 12.990222 9.585036 30 C 5.864861 8.182698 7.959704 12.770673 9.104129 31 C 4.515856 6.815167 6.597969 11.510668 7.763721 32 H 6.862411 8.133448 7.272652 9.278597 7.434424 33 H 5.664703 7.542761 7.201886 11.402786 8.111944 34 H 2.479709 4.246706 3.235524 7.154191 3.846605 35 H 2.112285 4.242566 4.322095 9.796202 5.691403 36 H 3.488734 1.080441 2.218672 6.597578 2.936779 37 H 4.833012 2.703627 2.725847 4.579026 2.164027 38 H 6.866880 5.046086 4.642625 2.674279 3.409275 39 H 6.179728 5.895438 4.631626 2.674238 3.409887 40 H 3.774179 4.057025 2.688663 4.588525 2.153103 41 H 4.915877 7.174192 6.334696 9.884903 6.988666 42 H 7.648214 10.044899 9.649915 14.017384 10.659368 43 H 6.504896 8.728443 8.649307 13.647107 9.866110 44 H 3.280214 4.976134 4.878671 9.783035 6.009031 45 H 2.569654 3.908297 3.493406 8.031988 4.412433 46 H 2.770395 4.817945 4.199454 8.585071 5.092999 47 H 2.705005 4.514834 4.412770 9.440438 5.590367 48 H 3.437508 5.717317 5.408072 10.247947 6.528397 21 22 23 24 25 21 C 0.000000 22 C 1.383426 0.000000 23 C 2.412786 1.404899 0.000000 24 C 2.790198 2.429417 1.403570 0.000000 25 C 2.415773 2.790021 2.412718 1.384817 0.000000 26 C 8.086652 9.133651 9.076826 7.942355 6.719452 27 C 8.787247 9.706029 9.453721 8.206386 7.105681 28 C 10.168878 11.091535 10.821149 9.556196 8.477445 29 C 10.905988 11.926673 11.784425 10.577642 9.419829 30 C 10.358475 11.475003 11.493357 10.382276 9.139381 31 C 8.996224 10.133283 10.207420 9.145023 7.872064 32 H 8.366622 8.844518 8.469070 7.545844 6.988523 33 H 9.202544 10.189570 10.218356 9.251481 8.157412 34 H 5.212732 6.097908 5.911015 4.750844 3.554231 35 H 6.803063 8.072812 8.400811 7.535930 6.158767 36 H 2.895716 4.223738 5.271681 5.301160 4.310346 37 H 1.085175 2.130985 3.390765 3.875288 3.404656 38 H 2.145643 1.084550 2.160487 3.411814 3.874557 39 H 3.874917 3.412183 2.159414 1.084729 2.147171 40 H 3.398090 3.874441 3.396070 2.141419 1.084445 41 H 8.369316 9.174964 8.789973 7.487809 6.486865 42 H 11.985511 12.997272 12.829499 11.604067 10.466604 43 H 11.070615 12.238432 12.341939 11.280086 10.006199 44 H 7.024999 8.182128 8.464962 7.648044 6.397849 45 H 5.437599 6.511286 6.734993 5.941657 4.744134 46 H 6.428141 7.419874 7.323160 6.188281 4.963691 47 H 6.752311 7.913041 8.102281 7.169502 5.866871 48 H 7.820840 8.927051 8.945352 7.846072 6.566172 26 27 28 29 30 26 C 0.000000 27 C 1.396081 0.000000 28 C 2.408632 1.386325 0.000000 29 C 2.829503 2.431927 1.386494 0.000000 30 C 2.446668 2.788815 2.381932 1.390800 0.000000 31 C 1.396212 2.380545 2.721237 2.395452 1.385688 32 H 5.480858 5.406392 6.143690 6.883756 6.941997 33 H 3.076417 3.635943 3.998262 3.915842 3.389921 34 H 3.191582 3.608289 4.994009 5.877751 5.633806 35 H 2.747275 4.027179 4.982940 5.041368 4.088576 36 H 7.278963 8.323123 9.604461 10.008521 9.165652 37 H 8.404379 9.241390 10.605640 11.228293 10.558804 38 H 10.125506 10.743161 12.129465 12.933479 12.435010 39 H 8.152967 8.234062 9.535695 10.651877 10.597107 40 H 5.869648 6.139083 7.494785 8.491684 8.305254 41 H 2.149866 1.082658 2.146938 3.406106 3.871337 42 H 3.913020 3.408031 2.149438 1.083712 2.163551 43 H 3.413519 3.872125 3.379347 2.163389 1.083838 44 H 2.783649 4.037297 4.978046 5.034703 4.094984 45 H 3.457081 4.461713 5.684791 6.122108 5.435587 46 H 3.348517 3.693013 4.797527 5.515081 5.290024 47 H 4.006053 4.730324 5.659185 5.994839 5.440489 48 H 2.662803 3.179308 3.943780 4.284525 3.909538 31 32 33 34 35 31 C 0.000000 32 H 6.283891 0.000000 33 H 2.922913 4.161589 0.000000 34 H 4.431153 5.065194 4.992222 0.000000 35 H 2.815645 7.116447 4.660263 3.499599 0.000000 36 H 7.801789 8.952990 8.447592 5.288799 5.182477 37 H 9.178222 8.902608 9.413244 5.766129 6.822121 38 H 11.079080 9.685309 11.069129 7.137153 8.944801 39 H 9.433004 7.492060 9.499447 5.003598 8.071649 40 H 7.092895 6.456461 7.500623 2.698716 5.611341 41 H 3.370390 5.107796 4.256509 3.172713 4.513155 42 H 3.389103 7.625870 4.675652 6.931899 6.048570 43 H 2.136889 7.719792 3.858162 6.554802 4.563482 44 H 2.847892 5.165921 2.691209 3.613249 2.538780 45 H 4.117915 4.619252 3.798873 2.497655 3.108074 46 H 4.292091 7.387223 6.216895 2.631731 3.060087 47 H 4.446192 8.584855 6.739946 3.889959 2.509124 48 H 3.107389 7.775281 5.640640 3.717827 2.474956 36 37 38 39 40 36 H 0.000000 37 H 2.230162 0.000000 38 H 4.668963 2.454472 0.000000 39 H 6.323775 4.959990 4.307742 0.000000 40 H 4.797261 4.302008 4.958984 2.470861 0.000000 41 H 8.251043 8.934063 10.234815 7.410595 5.469501 42 H 11.071205 12.311041 14.008567 11.639834 9.520723 43 H 9.658648 11.186264 13.165412 11.549202 9.218273 44 H 5.849498 7.076385 9.015806 8.144017 5.916176 45 H 4.808056 5.620244 7.371714 6.464785 4.355356 46 H 5.836339 6.845881 8.433101 6.432859 4.119514 47 H 5.414086 6.908599 8.822578 7.610931 5.252374 48 H 6.718960 8.087700 9.907664 8.123785 5.747891 41 42 43 44 45 41 H 0.000000 42 H 4.290766 0.000000 43 H 4.954748 2.520876 0.000000 44 H 4.521281 6.033925 4.566590 0.000000 45 H 4.529458 7.178026 6.094200 1.770765 0.000000 46 H 3.517870 6.478273 6.129830 4.742537 4.381101 47 H 4.890740 6.915907 6.029724 4.877695 4.855228 48 H 3.518295 5.188677 4.622402 4.424125 4.748852 46 47 48 46 H 0.000000 47 H 1.773090 0.000000 48 H 1.772843 1.769327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369346 0.0714931 0.0647021 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6944603096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.003209 0.000083 0.002579 Rot= 1.000000 0.000108 -0.000024 -0.000181 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2644 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3368 2897. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28923573 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 -0.000012821 0.000036383 -0.000221495 2 9 -0.000508638 -0.000033755 0.000215211 3 9 -0.000709883 0.000245237 0.000378556 4 8 -0.000770409 0.000083672 0.000276403 5 7 -0.000644756 -0.001100600 0.000402427 6 7 -0.000048724 0.000179227 -0.000297628 7 7 -0.000609753 -0.000493365 0.000206948 8 7 -0.000223175 -0.000090529 -0.000131568 9 7 -0.000484053 0.000165610 -0.000257161 10 6 0.000270228 0.000216642 -0.000153844 11 6 0.000538400 0.000732897 0.000090439 12 6 0.000662145 0.000245615 -0.000084115 13 6 0.000422465 -0.000007288 0.000315108 14 6 0.000423545 -0.000001373 0.000046027 15 6 0.000004188 -0.000033646 0.000070398 16 6 -0.000159373 0.000021153 0.000026416 17 6 0.000111362 0.000103709 0.000163181 18 6 0.000121039 -0.000133506 -0.000117096 19 6 0.000858082 -0.000285327 0.000411617 20 6 0.000132428 -0.000052322 0.000097180 21 6 0.000271099 -0.000099025 -0.000292318 22 6 0.000091825 0.000067504 -0.000497540 23 6 -0.000146855 -0.000016456 0.000074303 24 6 -0.000483298 0.000120144 0.000233167 25 6 -0.000158408 0.000052310 0.000080167 26 6 0.000076363 -0.000023758 -0.000192604 27 6 -0.000075912 -0.000146037 0.000025566 28 6 0.000742461 -0.000230772 -0.000507853 29 6 -0.000001574 -0.000015625 0.000012056 30 6 0.000022164 -0.000070939 0.000075551 31 6 0.000425721 0.000005080 -0.000206912 32 1 0.000043382 0.000018310 0.000015468 33 1 -0.000081499 -0.000022783 -0.000143446 34 1 0.000179165 0.000156805 -0.000184506 35 1 -0.000190345 0.000272769 -0.000180125 36 1 0.000031243 -0.000020108 0.000022267 37 1 -0.000137625 0.000108169 0.000010752 38 1 0.000112662 -0.000066896 0.000079637 39 1 0.000061075 -0.000029448 0.000095299 40 1 -0.000074185 0.000056855 -0.000035084 41 1 -0.000054111 0.000110234 0.000080322 42 1 0.000068528 -0.000032957 0.000001941 43 1 -0.000091116 0.000022203 0.000032816 44 1 -0.000043040 0.000086855 -0.000250279 45 1 -0.000009795 -0.000096516 0.000196779 46 1 0.000022054 0.000106381 -0.000009945 47 1 -0.000046461 -0.000103391 0.000019705 48 1 0.000074184 -0.000007341 0.000007812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100600 RMS 0.000267425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834857 RMS 0.000155366 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= -1.02D-04 DEPred=-9.84D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 7.1352D-01 2.5310D-01 Trust test= 1.04D+00 RLast= 8.44D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00217 0.00385 0.00584 0.00615 0.00761 Eigenvalues --- 0.01065 0.01231 0.01299 0.01493 0.01586 Eigenvalues --- 0.01683 0.01730 0.01804 0.01816 0.01884 Eigenvalues --- 0.02033 0.02049 0.02063 0.02124 0.02133 Eigenvalues --- 0.02155 0.02171 0.02173 0.02174 0.02200 Eigenvalues --- 0.02206 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02257 0.02326 0.02430 Eigenvalues --- 0.02453 0.02497 0.02515 0.04271 0.04470 Eigenvalues --- 0.04976 0.05338 0.05379 0.05594 0.05618 Eigenvalues --- 0.05889 0.06962 0.07283 0.09539 0.12497 Eigenvalues --- 0.15608 0.15881 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16028 0.16072 0.16287 Eigenvalues --- 0.17384 0.18728 0.20654 0.21740 0.21983 Eigenvalues --- 0.22374 0.22811 0.23238 0.23515 0.23687 Eigenvalues --- 0.23779 0.23898 0.24576 0.24937 0.24948 Eigenvalues --- 0.24985 0.24995 0.24999 0.25000 0.25158 Eigenvalues --- 0.26503 0.27587 0.29081 0.29527 0.29805 Eigenvalues --- 0.30164 0.32439 0.33376 0.34120 0.34438 Eigenvalues --- 0.34489 0.34505 0.34576 0.34775 0.35219 Eigenvalues --- 0.35392 0.35402 0.35432 0.35483 0.35532 Eigenvalues --- 0.35656 0.35672 0.35895 0.35938 0.36406 Eigenvalues --- 0.37606 0.38314 0.41419 0.41629 0.42278 Eigenvalues --- 0.43059 0.43096 0.43904 0.45142 0.45271 Eigenvalues --- 0.46399 0.46667 0.46700 0.46932 0.47168 Eigenvalues --- 0.47646 0.48009 0.48469 0.48874 0.51150 Eigenvalues --- 0.52045 0.52978 0.53522 0.55361 0.58364 Eigenvalues --- 0.62482 0.64013 1.22077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.35549813D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78514 0.17520 0.07164 0.08080 -0.11279 Iteration 1 RMS(Cart)= 0.02864753 RMS(Int)= 0.00014744 Iteration 2 RMS(Cart)= 0.00024304 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29420 -0.00012 -0.00031 -0.00084 -0.00115 3.29305 R2 3.23451 0.00025 -0.00072 0.00200 0.00128 3.23579 R3 2.56689 0.00051 -0.00074 0.00208 0.00134 2.56823 R4 2.54973 -0.00083 0.00146 -0.00329 -0.00182 2.54790 R5 2.66660 -0.00060 0.00119 -0.00264 -0.00145 2.66515 R6 1.84229 -0.00026 0.00059 -0.00103 -0.00044 1.84184 R7 2.56900 -0.00004 0.00060 -0.00125 -0.00065 2.56835 R8 2.54809 0.00035 -0.00110 0.00224 0.00114 2.54923 R9 2.73738 -0.00070 0.00144 -0.00404 -0.00260 2.73479 R10 2.50581 0.00011 0.00005 0.00022 0.00027 2.50608 R11 2.56915 -0.00023 0.00023 -0.00092 -0.00069 2.56846 R12 2.50290 -0.00054 0.00161 -0.00352 -0.00190 2.50100 R13 2.47020 -0.00018 0.00034 -0.00069 -0.00035 2.46986 R14 2.60677 -0.00017 0.00036 -0.00107 -0.00072 2.60606 R15 2.21020 -0.00055 0.00033 -0.00102 -0.00069 2.20951 R16 2.04366 0.00005 0.00021 -0.00022 -0.00001 2.04365 R17 2.04436 0.00014 -0.00024 0.00082 0.00058 2.04494 R18 2.92983 -0.00021 0.00037 -0.00214 -0.00177 2.92806 R19 2.06323 0.00012 -0.00060 0.00149 0.00089 2.06412 R20 2.06321 0.00022 -0.00037 0.00150 0.00113 2.06434 R21 2.95244 -0.00028 0.00010 -0.00241 -0.00231 2.95013 R22 2.87206 0.00002 0.00024 -0.00041 -0.00017 2.87190 R23 2.88892 -0.00003 -0.00005 0.00007 0.00003 2.88895 R24 2.83580 -0.00021 0.00048 -0.00210 -0.00162 2.83418 R25 2.06662 0.00035 -0.00042 0.00183 0.00141 2.06803 R26 2.06499 -0.00005 0.00013 -0.00029 -0.00016 2.06483 R27 2.06380 0.00010 -0.00028 0.00085 0.00057 2.06437 R28 2.06559 -0.00001 0.00005 -0.00023 -0.00018 2.06540 R29 2.59869 0.00003 -0.00005 0.00031 0.00026 2.59895 R30 2.04174 0.00001 0.00005 -0.00010 -0.00005 2.04168 R31 2.76557 0.00001 -0.00017 0.00032 0.00015 2.76572 R32 2.68938 0.00039 -0.00078 0.00243 0.00164 2.69102 R33 2.65453 -0.00031 0.00056 -0.00173 -0.00118 2.65335 R34 2.65321 -0.00035 0.00071 -0.00223 -0.00152 2.65170 R35 2.61430 0.00004 -0.00018 0.00055 0.00037 2.61466 R36 2.05068 0.00016 -0.00033 0.00103 0.00070 2.05138 R37 2.65487 -0.00027 0.00058 -0.00183 -0.00124 2.65363 R38 2.04950 0.00006 -0.00010 0.00031 0.00021 2.04971 R39 2.65236 -0.00025 0.00047 -0.00144 -0.00097 2.65140 R40 2.61693 0.00007 -0.00024 0.00071 0.00047 2.61740 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 2.63821 -0.00009 0.00027 -0.00070 -0.00043 2.63778 R44 2.63846 -0.00005 -0.00001 -0.00006 -0.00008 2.63838 R45 2.61977 0.00008 -0.00008 0.00017 0.00008 2.61986 R46 2.04593 -0.00007 0.00002 -0.00031 -0.00029 2.04564 R47 2.62009 -0.00002 -0.00007 -0.00016 -0.00023 2.61987 R48 2.62823 0.00009 -0.00012 0.00054 0.00042 2.62866 R49 2.04792 -0.00001 -0.00000 -0.00006 -0.00006 2.04785 R50 2.61857 -0.00010 0.00012 -0.00045 -0.00033 2.61824 R51 2.04816 0.00007 -0.00014 0.00045 0.00030 2.04846 A1 1.56004 -0.00010 0.00045 -0.00130 -0.00085 1.55919 A2 1.85388 0.00019 -0.00214 0.00556 0.00342 1.85730 A3 1.91475 -0.00023 -0.00062 0.00079 0.00017 1.91492 A4 2.10818 0.00045 0.00140 0.00087 0.00227 2.11045 A5 2.25683 -0.00022 -0.00072 -0.00145 -0.00217 2.25466 A6 1.77612 0.00013 0.00177 -0.00292 -0.00114 1.77498 A7 1.77874 0.00029 0.00105 -0.00142 -0.00038 1.77837 A8 1.95386 0.00012 -0.00056 0.00109 0.00053 1.95440 A9 2.02249 -0.00019 -0.00195 0.00310 0.00114 2.02363 A10 2.11402 0.00011 0.00096 -0.00153 -0.00057 2.11345 A11 2.14665 0.00009 0.00099 -0.00156 -0.00057 2.14608 A12 1.93262 0.00001 -0.00024 0.00045 0.00022 1.93283 A13 2.14070 -0.00002 -0.00025 0.00060 0.00035 2.14105 A14 2.20968 0.00001 0.00046 -0.00097 -0.00051 2.20918 A15 1.95918 0.00015 -0.00042 0.00200 0.00157 1.96075 A16 1.89698 -0.00013 -0.00079 -0.00159 -0.00238 1.89460 A17 1.86467 0.00005 0.00104 0.00016 0.00120 1.86588 A18 1.93500 -0.00004 0.00069 -0.00141 -0.00071 1.93429 A19 1.91406 -0.00012 0.00024 -0.00185 -0.00161 1.91245 A20 1.89148 0.00010 -0.00078 0.00281 0.00203 1.89352 A21 1.91324 -0.00017 -0.00029 -0.00115 -0.00145 1.91179 A22 1.92892 0.00011 0.00011 -0.00056 -0.00046 1.92847 A23 1.86497 0.00009 0.00063 0.00075 0.00139 1.86636 A24 1.90899 0.00003 -0.00054 -0.00063 -0.00116 1.90783 A25 1.91483 0.00027 0.00010 0.00339 0.00349 1.91832 A26 1.93249 -0.00033 0.00001 -0.00175 -0.00173 1.93076 A27 1.93920 0.00006 0.00027 -0.00002 0.00025 1.93945 A28 1.93199 0.00001 0.00038 -0.00329 -0.00291 1.92908 A29 1.88182 -0.00011 -0.00013 -0.00044 -0.00057 1.88125 A30 1.92250 -0.00014 0.00048 -0.00250 -0.00202 1.92048 A31 1.90199 0.00007 -0.00075 0.00328 0.00252 1.90452 A32 1.88482 0.00012 -0.00031 0.00324 0.00293 1.88776 A33 1.92627 -0.00013 0.00067 -0.00196 -0.00129 1.92498 A34 1.93184 0.00009 -0.00082 0.00212 0.00130 1.93314 A35 1.93176 0.00001 0.00016 -0.00011 0.00005 1.93181 A36 1.89355 0.00002 -0.00020 0.00024 0.00003 1.89358 A37 1.89196 -0.00000 0.00052 -0.00147 -0.00096 1.89100 A38 1.88726 0.00001 -0.00033 0.00118 0.00085 1.88812 A39 1.98691 0.00007 -0.00004 0.00077 0.00074 1.98764 A40 2.13452 0.00036 0.00023 0.00243 0.00267 2.13719 A41 2.16166 -0.00043 -0.00022 -0.00315 -0.00337 2.15829 A42 1.93257 -0.00000 -0.00034 0.00095 0.00061 1.93318 A43 2.10164 0.00004 -0.00027 0.00015 -0.00012 2.10152 A44 2.24888 -0.00004 0.00061 -0.00112 -0.00051 2.24837 A45 1.99136 -0.00009 0.00049 -0.00150 -0.00101 1.99034 A46 2.08936 0.00002 -0.00003 0.00015 0.00012 2.08948 A47 2.20241 0.00007 -0.00046 0.00137 0.00091 2.20332 A48 2.11490 0.00007 -0.00046 0.00130 0.00084 2.11573 A49 2.09738 0.00004 -0.00004 0.00020 0.00016 2.09754 A50 2.07090 -0.00011 0.00051 -0.00150 -0.00100 2.06991 A51 2.11114 0.00006 -0.00030 0.00081 0.00051 2.11165 A52 2.09736 -0.00009 0.00061 -0.00148 -0.00087 2.09649 A53 2.07465 0.00003 -0.00030 0.00065 0.00035 2.07500 A54 2.09153 0.00017 -0.00057 0.00181 0.00123 2.09276 A55 2.09951 0.00006 -0.00058 0.00150 0.00092 2.10043 A56 2.09213 -0.00023 0.00115 -0.00331 -0.00216 2.08998 A57 2.09583 0.00020 -0.00041 0.00168 0.00127 2.09710 A58 2.09692 0.00014 -0.00081 0.00200 0.00119 2.09811 A59 2.09043 -0.00033 0.00122 -0.00369 -0.00247 2.08796 A60 2.09137 0.00024 -0.00094 0.00276 0.00182 2.09319 A61 2.09210 -0.00023 0.00116 -0.00329 -0.00213 2.08996 A62 2.09972 -0.00000 -0.00022 0.00053 0.00031 2.10003 A63 2.11100 -0.00002 0.00008 -0.00019 -0.00011 2.11089 A64 2.08154 -0.00009 0.00072 -0.00181 -0.00109 2.08045 A65 2.09062 0.00011 -0.00080 0.00200 0.00120 2.09182 A66 2.10467 0.00004 0.00064 -0.00087 -0.00023 2.10444 A67 2.13634 -0.00014 -0.00016 -0.00019 -0.00035 2.13599 A68 2.04166 0.00010 -0.00043 0.00111 0.00068 2.04234 A69 2.09295 -0.00003 0.00001 -0.00031 -0.00030 2.09264 A70 2.09030 -0.00008 0.00044 -0.00097 -0.00053 2.08976 A71 2.09994 0.00011 -0.00044 0.00127 0.00083 2.10076 A72 2.06838 0.00015 -0.00053 0.00119 0.00066 2.06904 A73 2.07539 -0.00008 0.00016 -0.00074 -0.00058 2.07481 A74 2.13941 -0.00007 0.00038 -0.00045 -0.00008 2.13934 A75 2.06134 0.00004 -0.00032 0.00045 0.00013 2.06147 A76 2.10238 -0.00010 0.00068 -0.00134 -0.00066 2.10172 A77 2.11947 0.00006 -0.00037 0.00090 0.00053 2.12000 A78 2.08142 -0.00001 0.00002 -0.00002 0.00001 2.08143 A79 2.11902 0.00008 -0.00042 0.00105 0.00062 2.11964 A80 2.08275 -0.00007 0.00040 -0.00103 -0.00063 2.08212 A81 2.07997 0.00001 -0.00050 0.00083 0.00032 2.08029 A82 2.05347 0.00003 0.00016 0.00004 0.00020 2.05367 A83 2.14959 -0.00003 0.00034 -0.00078 -0.00044 2.14915 A84 3.14489 -0.00030 -0.00099 -0.01419 -0.01519 3.12971 A85 3.13958 0.00016 0.00081 0.00487 0.00567 3.14525 D1 -0.00100 0.00008 0.00120 0.00023 0.00143 0.00043 D2 3.12611 0.00007 0.00009 0.00417 0.00426 3.13037 D3 0.00581 -0.00009 -0.00114 -0.00102 -0.00216 0.00365 D4 -3.12251 -0.00002 -0.00087 0.00041 -0.00045 -3.12296 D5 1.24072 -0.00016 0.01017 -0.00964 0.00053 1.24126 D6 -0.86469 -0.00016 0.01096 -0.00776 0.00320 -0.86149 D7 -2.96856 0.00012 0.01050 -0.00579 0.00471 -2.96385 D8 0.00901 -0.00003 -0.00073 -0.00013 -0.00087 0.00814 D9 3.06965 -0.00001 -0.00005 0.00234 0.00230 3.07195 D10 -0.01097 0.00003 0.00079 0.00051 0.00131 -0.00967 D11 -3.13328 -0.00003 0.00214 -0.00403 -0.00189 -3.13517 D12 -3.06268 -0.00003 -0.00011 -0.00238 -0.00248 -3.06516 D13 0.09820 -0.00009 0.00124 -0.00692 -0.00568 0.09253 D14 -1.55260 0.00009 0.00048 0.01530 0.01578 -1.53682 D15 2.58375 0.00014 0.00044 0.01688 0.01732 2.60107 D16 0.54614 0.00006 0.00120 0.01431 0.01551 0.56165 D17 1.49045 0.00012 0.00136 0.01845 0.01981 1.51026 D18 -0.65638 0.00017 0.00132 0.02003 0.02135 -0.63503 D19 -2.69399 0.00009 0.00207 0.01746 0.01954 -2.67445 D20 -0.00456 0.00002 0.00049 -0.00032 0.00017 -0.00439 D21 3.12925 0.00000 -0.00000 0.00058 0.00058 3.12983 D22 -0.00166 -0.00000 -0.00004 0.00062 0.00057 -0.00109 D23 -3.13531 0.00001 0.00046 -0.00030 0.00016 -3.13516 D24 0.00748 -0.00002 -0.00044 -0.00066 -0.00110 0.00638 D25 3.12884 0.00004 -0.00186 0.00412 0.00226 3.13110 D26 -0.00412 -0.00005 -0.00090 0.00063 -0.00027 -0.00440 D27 -3.13098 -0.00004 0.00023 -0.00343 -0.00320 -3.13418 D28 0.00882 -0.00002 0.00000 -0.00147 -0.00146 0.00736 D29 3.13976 -0.00000 -0.00003 0.00005 0.00003 3.13979 D30 1.00716 0.00012 0.01141 0.00944 0.02085 1.02801 D31 3.12463 0.00017 0.01101 0.00763 0.01865 -3.13991 D32 -1.03567 -0.00004 0.01075 0.00722 0.01798 -1.01770 D33 3.13243 0.00003 0.01060 0.00778 0.01838 -3.13237 D34 -1.03328 0.00008 0.01020 0.00597 0.01618 -1.01711 D35 1.08960 -0.00014 0.00994 0.00556 0.01550 1.10510 D36 -1.06270 0.00005 0.01022 0.00920 0.01942 -1.04328 D37 1.05477 0.00010 0.00982 0.00739 0.01722 1.07199 D38 -3.10553 -0.00011 0.00956 0.00698 0.01654 -3.08899 D39 -1.02491 0.00001 -0.00279 0.00334 0.00055 -1.02436 D40 1.11701 -0.00013 -0.00171 -0.00218 -0.00389 1.11311 D41 -3.10805 -0.00004 -0.00195 -0.00037 -0.00233 -3.11038 D42 -3.13286 0.00013 -0.00215 0.00553 0.00338 -3.12948 D43 -0.99094 -0.00001 -0.00107 0.00001 -0.00106 -0.99200 D44 1.06719 0.00008 -0.00131 0.00182 0.00051 1.06769 D45 1.03813 -0.00002 -0.00193 0.00283 0.00090 1.03903 D46 -3.10314 -0.00016 -0.00085 -0.00269 -0.00354 -3.10668 D47 -1.04501 -0.00007 -0.00109 -0.00089 -0.00198 -1.04699 D48 -0.01786 -0.00007 -0.00049 -0.01259 -0.01309 -0.03094 D49 -3.12370 -0.00014 -0.00239 -0.01460 -0.01699 -3.14069 D50 2.05501 -0.00007 -0.00043 -0.01169 -0.01211 2.04290 D51 -1.05083 -0.00015 -0.00232 -0.01370 -0.01602 -1.06685 D52 -2.11944 -0.00006 -0.00102 -0.01137 -0.01240 -2.13184 D53 1.05791 -0.00014 -0.00292 -0.01339 -0.01630 1.04160 D54 1.02242 -0.00004 0.00238 -0.00905 -0.00668 1.01574 D55 3.11892 -0.00003 0.00203 -0.00866 -0.00663 3.11229 D56 -1.07205 0.00005 0.00119 -0.00587 -0.00467 -1.07672 D57 -1.12497 0.00001 0.00136 -0.00310 -0.00173 -1.12670 D58 0.97153 0.00002 0.00102 -0.00270 -0.00169 0.96984 D59 3.06375 0.00009 0.00018 0.00009 0.00027 3.06402 D60 3.09345 -0.00009 0.00191 -0.00755 -0.00564 3.08782 D61 -1.09323 -0.00009 0.00156 -0.00715 -0.00559 -1.09882 D62 0.99899 -0.00001 0.00072 -0.00436 -0.00364 0.99535 D63 2.32865 -0.00011 0.00264 -0.01992 -0.01728 2.31137 D64 -0.82889 -0.00012 0.00141 -0.01554 -0.01413 -0.84302 D65 -1.80293 -0.00013 0.00359 -0.02394 -0.02035 -1.82328 D66 1.32271 -0.00014 0.00237 -0.01956 -0.01720 1.30552 D67 0.27236 -0.00006 0.00277 -0.01947 -0.01669 0.25566 D68 -2.88518 -0.00006 0.00155 -0.01509 -0.01354 -2.89873 D69 -0.00946 0.00008 0.00090 0.00162 0.00252 -0.00694 D70 -3.13959 0.00006 0.00093 -0.00000 0.00092 -3.13867 D71 3.11743 0.00000 0.00059 0.00005 0.00064 3.11807 D72 -0.01270 -0.00002 0.00061 -0.00158 -0.00096 -0.01366 D73 3.00559 -0.00001 0.00133 -0.00083 0.00049 3.00608 D74 -0.13829 -0.00001 0.00129 -0.00093 0.00037 -0.13793 D75 -0.14806 0.00001 0.00130 0.00087 0.00217 -0.14589 D76 2.99125 0.00001 0.00127 0.00077 0.00204 2.99329 D77 3.13553 -0.00002 0.00030 -0.00106 -0.00075 3.13477 D78 -0.01590 -0.00003 0.00102 -0.00289 -0.00187 -0.01777 D79 -0.00381 -0.00001 0.00034 -0.00097 -0.00063 -0.00444 D80 3.12795 -0.00002 0.00105 -0.00280 -0.00175 3.12620 D81 -3.13657 0.00002 -0.00030 0.00114 0.00084 -3.13573 D82 -0.00238 0.00002 -0.00048 0.00149 0.00101 -0.00137 D83 0.00280 0.00001 -0.00034 0.00105 0.00072 0.00351 D84 3.13698 0.00001 -0.00051 0.00140 0.00089 3.13787 D85 0.00237 0.00000 -0.00001 0.00005 0.00004 0.00241 D86 3.13901 0.00000 0.00014 -0.00026 -0.00012 3.13889 D87 -3.12952 0.00002 -0.00073 0.00187 0.00115 -3.12837 D88 0.00712 0.00001 -0.00057 0.00156 0.00099 0.00811 D89 3.13989 0.00000 -0.00032 0.00074 0.00043 3.14032 D90 0.00014 0.00000 -0.00031 0.00079 0.00048 0.00062 D91 0.00323 0.00001 -0.00046 0.00104 0.00058 0.00381 D92 -3.13652 0.00001 -0.00046 0.00109 0.00063 -3.13589 D93 -3.14089 -0.00000 0.00032 -0.00066 -0.00034 -3.14124 D94 0.00318 -0.00001 0.00055 -0.00129 -0.00074 0.00244 D95 -0.00114 -0.00000 0.00031 -0.00071 -0.00040 -0.00154 D96 -3.14025 -0.00001 0.00054 -0.00134 -0.00079 -3.14104 D97 -0.00036 -0.00000 0.00002 -0.00022 -0.00021 -0.00057 D98 -3.13451 -0.00000 0.00019 -0.00056 -0.00037 -3.13488 D99 3.13874 0.00000 -0.00021 0.00040 0.00019 3.13893 D100 0.00459 0.00000 -0.00004 0.00007 0.00003 0.00462 D101 -3.10759 -0.00004 -0.00095 -0.00231 -0.00326 -3.11085 D102 0.03028 -0.00008 0.00035 -0.00552 -0.00516 0.02511 D103 0.00013 0.00003 0.00085 -0.00043 0.00042 0.00056 D104 3.13800 -0.00001 0.00215 -0.00363 -0.00148 3.13652 D105 -0.01527 -0.00008 0.00067 -0.00222 -0.00155 -0.01681 D106 3.10693 0.00006 0.00094 0.00341 0.00435 3.11128 D107 -3.12232 -0.00016 -0.00118 -0.00413 -0.00531 -3.12763 D108 -0.00013 -0.00001 -0.00091 0.00151 0.00059 0.00046 D109 3.13989 -0.00001 -0.00055 0.00077 0.00022 3.14011 D110 0.00008 -0.00002 -0.00024 -0.00069 -0.00093 -0.00085 D111 0.00204 0.00003 -0.00186 0.00399 0.00214 0.00418 D112 -3.13777 0.00002 -0.00155 0.00254 0.00099 -3.13678 D113 -3.14010 -0.00002 -0.00006 -0.00069 -0.00075 -3.14085 D114 0.00048 0.00000 0.00050 -0.00074 -0.00023 0.00025 D115 -0.00029 -0.00001 -0.00037 0.00077 0.00040 0.00011 D116 3.14029 0.00001 0.00019 0.00073 0.00092 3.14121 D117 0.00029 0.00002 0.00033 0.00027 0.00061 0.00089 D118 3.13813 0.00005 0.00038 0.00140 0.00178 3.13991 D119 -3.14028 -0.00000 -0.00024 0.00032 0.00008 -3.14020 D120 -0.00244 0.00003 -0.00019 0.00144 0.00125 -0.00118 D121 3.12239 0.00013 0.00058 0.00412 0.00469 3.12708 D122 -0.00008 -0.00001 0.00032 -0.00144 -0.00112 -0.00121 D123 -0.01554 0.00010 0.00054 0.00301 0.00355 -0.01199 D124 -3.13801 -0.00004 0.00028 -0.00255 -0.00227 -3.14028 Item Value Threshold Converged? Maximum Force 0.000835 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.109806 0.000006 NO RMS Displacement 0.028687 0.000004 NO Predicted change in Energy=-3.691629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930964 8.057975 6.723486 2 9 0 -1.983609 10.809353 2.880952 3 9 0 2.387824 9.465873 -0.043837 4 8 0 1.123277 8.386829 4.452398 5 7 0 1.125205 11.217344 5.018026 6 7 0 2.248582 10.963945 5.739828 7 7 0 2.590810 12.687427 4.292149 8 7 0 -0.474082 7.345943 6.509186 9 7 0 3.654101 4.097455 12.052581 10 6 0 3.085684 11.875493 5.263338 11 6 0 1.353410 12.235916 4.163494 12 6 0 -0.049530 10.383037 5.153232 13 6 0 -0.022334 9.167389 4.192868 14 6 0 -1.318071 8.320480 4.395291 15 6 0 -1.326077 7.097865 3.477538 16 6 0 -1.446672 7.889755 5.826128 17 6 0 -2.166155 7.350784 8.082507 18 6 0 -0.858273 7.035688 7.796805 19 6 0 2.893222 4.600571 11.321129 20 6 0 0.101815 6.415482 8.710900 21 6 0 -0.200205 6.233548 10.070004 22 6 0 0.707964 5.639360 10.928242 23 6 0 1.953938 5.211349 10.442185 24 6 0 2.268699 5.390978 9.086740 25 6 0 1.350893 5.986119 8.237120 26 6 0 0.084882 9.646341 2.754561 27 6 0 1.198832 9.320817 1.978965 28 6 0 1.299359 9.795621 0.680321 29 6 0 0.326240 10.594801 0.100336 30 6 0 -0.789582 10.926001 0.862042 31 6 0 -0.888318 10.451858 2.160153 32 1 0 4.095499 11.958281 5.641436 33 1 0 0.595470 12.614742 3.490418 34 1 0 0.971069 7.951220 5.310909 35 1 0 -2.174674 8.956717 4.152304 36 1 0 -2.715675 7.194675 8.999539 37 1 0 -1.153538 6.569459 10.465889 38 1 0 0.464774 5.506242 11.976871 39 1 0 3.230437 5.060586 8.709184 40 1 0 1.593049 6.118673 7.188333 41 1 0 1.982513 8.702534 2.397753 42 1 0 0.440771 10.947009 -0.918090 43 1 0 -1.582120 11.548693 0.463051 44 1 0 -0.934767 10.997976 4.976336 45 1 0 -0.072561 10.032004 6.187439 46 1 0 -0.447697 6.476157 3.666843 47 1 0 -2.220766 6.493823 3.645005 48 1 0 -1.312005 7.402821 2.428073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820024 0.000000 3 F 8.721717 5.428513 0.000000 4 O 4.658632 4.241557 4.793699 0.000000 5 N 5.416892 3.794505 5.503119 2.886478 0.000000 6 N 6.019963 5.109648 5.976151 3.092784 1.359112 7 N 7.604816 5.142367 5.405588 4.546919 2.199100 8 N 2.566940 5.238126 7.458333 2.804528 4.446237 9 N 9.351367 12.686691 13.294612 9.086616 10.323425 10 C 7.273619 5.701767 5.870211 4.084047 2.082502 11 C 6.508810 3.849115 5.142450 3.866768 1.348996 12 C 4.021726 3.014243 5.813038 2.418986 1.447187 13 C 4.011852 2.874677 4.883403 1.410338 2.489990 14 C 2.844437 2.988420 5.895036 2.442917 3.840472 15 C 3.746152 3.816203 5.639203 2.934471 5.035077 16 C 1.742605 4.181676 7.186376 2.956155 4.282573 17 C 1.712306 6.249096 9.552476 5.007139 5.930799 18 C 2.548163 6.298615 8.827153 4.115481 5.398338 19 C 8.186154 11.557208 12.372916 8.040393 9.307883 20 C 3.980622 7.592325 9.548621 4.802545 6.143495 21 C 4.688791 8.706376 10.928660 6.160010 7.219239 22 C 6.063949 9.936411 11.740982 7.046817 8.137484 23 C 6.767147 10.198734 11.324571 6.830170 8.135126 24 C 6.303518 9.271068 9.999320 5.635977 7.197815 25 C 4.991792 7.941727 9.042022 4.487688 6.146480 26 C 5.231692 2.376389 3.628656 2.355268 2.945097 27 C 6.415642 3.627292 2.350845 2.644979 3.583033 28 C 7.578581 4.080234 1.348293 4.030417 4.568076 29 C 7.804549 3.621224 2.354865 4.944780 5.020915 30 C 6.867868 2.348469 3.612270 4.795527 4.585139 31 C 5.543202 1.359050 4.069747 3.683103 3.578782 32 H 8.108909 6.774648 6.438212 4.796163 3.124143 33 H 6.607011 3.206638 5.061509 4.367978 2.137037 34 H 4.151221 4.775326 5.742358 0.974661 3.282851 35 H 2.826780 2.255017 6.219584 3.360254 4.092567 36 H 2.443779 7.144154 10.629521 6.069208 6.840079 37 H 4.402330 8.729089 11.462322 6.681976 7.514967 38 H 6.755771 10.809871 12.801337 8.083879 9.026537 39 H 7.133737 9.705817 9.835239 5.798641 7.480796 40 H 4.944054 7.304005 8.008726 3.584767 5.561075 41 H 6.577969 4.516890 2.590044 2.249338 3.731632 42 H 8.837918 4.508801 2.597902 5.988528 5.981555 43 H 7.293664 2.560090 4.511710 5.764672 5.309162 44 H 3.959917 2.350805 6.212012 3.365731 2.072039 45 H 3.514912 3.897336 6.723303 2.673386 2.051146 46 H 4.244035 4.664037 5.545063 2.595327 5.174801 47 H 3.525336 4.389058 6.609065 3.926573 5.949148 48 H 4.636898 3.501516 4.904616 3.316136 5.215212 6 7 8 9 10 6 N 0.000000 7 N 2.276682 0.000000 8 N 4.592903 6.545248 0.000000 9 N 9.432658 11.625081 7.637002 0.000000 10 C 1.326160 1.359171 5.894141 10.339961 0.000000 11 C 2.214513 1.323470 5.723097 11.565700 2.083347 12 C 2.441899 3.608749 3.353028 10.041238 3.474063 13 C 3.282950 4.385093 2.981120 10.049652 4.259050 14 C 4.638610 5.861759 2.476003 10.059350 5.725792 15 C 5.730857 6.873776 3.158850 10.360309 6.743771 16 C 4.807598 6.455386 1.306993 8.897649 6.061773 17 C 6.167089 8.091680 2.310513 7.760221 7.483483 18 C 5.414325 7.491392 1.379067 6.863408 6.737728 19 C 8.488759 10.718920 6.483101 1.169224 9.468810 20 C 5.841610 8.065839 2.458650 5.399890 7.113430 21 C 6.864666 9.100875 3.740569 4.832099 8.107567 22 C 7.592388 9.861952 4.882388 3.510175 8.754088 23 C 7.435815 9.701561 5.091194 2.593201 8.515405 24 C 6.500784 8.736705 4.241287 3.519767 7.571975 25 C 5.641017 7.874498 2.857519 4.840409 6.821848 26 C 3.915290 4.229900 4.438635 11.400993 4.501988 27 C 4.236264 4.315377 5.217439 11.609893 4.568773 28 C 5.278694 4.803716 6.566710 12.936082 5.340493 29 C 5.969550 5.203715 7.229727 14.005225 5.992603 30 C 5.746710 5.127895 6.693773 13.842093 5.940592 31 C 4.787112 4.652688 5.360260 12.604449 5.239197 32 H 2.099877 2.148562 6.550399 10.153334 1.081452 33 H 3.243108 2.151613 6.165805 12.458332 3.144980 34 H 3.300383 5.108140 1.972483 8.215857 4.458002 35 H 5.110224 6.053725 3.322875 10.954516 6.117599 36 H 7.033987 8.971546 3.354025 7.712839 8.338167 37 H 7.295313 9.463865 4.089021 5.633985 8.555206 38 H 8.477571 10.730536 5.844787 3.487438 9.618111 39 H 6.680626 8.836743 4.877121 3.505056 7.637916 40 H 5.099466 7.247891 2.498092 5.656339 6.250963 41 H 4.044037 4.454002 4.977859 10.826664 4.415454 42 H 6.899009 5.899009 8.304761 15.015998 6.787318 43 H 6.546799 5.776855 7.446248 14.739612 6.703577 44 H 3.273803 3.968885 3.987381 10.897162 4.125098 45 H 2.540979 4.211525 2.734898 9.138204 3.771860 46 H 5.630935 6.942867 2.972564 9.633462 6.647285 47 H 6.659230 7.869611 3.461292 10.532994 7.729152 48 H 6.027197 6.828894 4.166633 11.323374 6.883545 11 12 13 14 15 11 C 0.000000 12 C 2.526060 0.000000 13 C 3.362944 1.549464 0.000000 14 C 4.745649 2.537285 1.561143 0.000000 15 C 5.835217 3.902548 2.548406 1.528765 0.000000 16 C 5.430831 2.936197 2.515676 1.499785 2.481433 17 C 7.184046 4.717554 4.798470 3.905780 4.687797 18 C 6.718249 4.341347 4.269814 3.665024 4.344972 19 C 10.578339 8.952076 8.953681 8.918517 9.249913 20 C 7.491518 5.331173 5.291600 4.926416 5.467414 21 C 8.563235 6.435496 6.571133 6.148762 6.743534 22 C 9.470637 7.511792 7.638429 7.346609 7.859870 23 C 9.440717 7.663764 7.655709 7.545705 7.926144 24 C 8.481113 6.765155 6.592427 6.592161 6.877429 25 C 7.460188 5.550175 5.325618 5.228027 5.572771 26 C 3.209385 2.512848 1.519742 2.533413 3.001372 27 C 3.646075 3.572490 2.533012 3.629615 3.682717 28 C 4.253288 4.708661 3.805198 4.777864 4.689907 29 C 4.500844 5.071272 4.348313 5.130589 5.134609 30 C 4.148239 4.388257 3.843928 4.421752 4.667255 31 C 3.495938 3.109151 2.555722 3.118221 3.629932 32 H 3.127370 4.461054 5.181117 6.640272 7.596024 33 H 1.082134 2.856830 3.572025 4.787601 5.841956 34 H 4.452120 2.642011 1.927676 2.492965 3.060449 35 H 4.816705 2.748177 2.163006 1.094353 2.151920 36 H 8.084485 5.662868 5.852331 4.941643 5.694985 37 H 8.838196 6.632235 6.883289 6.320230 7.010424 38 H 10.350219 8.402958 8.615798 8.281233 8.830577 39 H 8.698959 7.192459 6.916897 7.065798 7.230660 40 H 6.828450 5.002450 4.569129 4.596047 4.821837 41 H 3.999801 3.813916 2.730922 3.876852 3.832449 42 H 5.321343 6.117140 5.431703 6.182572 6.104032 43 H 4.773143 5.070047 4.692022 5.094467 5.381687 44 H 2.725612 1.092285 2.190298 2.766500 4.196474 45 H 3.314660 1.092401 2.174487 2.773518 4.186172 46 H 6.055202 4.199000 2.774953 2.165575 1.092662 47 H 6.783450 4.702659 3.504456 2.171281 1.092419 48 H 5.785752 4.231078 2.809172 2.170732 1.092965 16 17 18 19 20 16 C 0.000000 17 C 2.428866 0.000000 18 C 2.226929 1.375306 0.000000 19 C 7.736178 6.606788 5.694240 0.000000 20 C 3.590711 2.532461 1.463556 4.230738 0.000000 21 C 4.723049 3.010535 2.498783 3.714999 1.404093 22 C 5.978152 4.391781 3.769446 2.451284 2.426187 23 C 6.328190 5.207728 4.270220 1.424025 2.806714 24 C 5.538904 4.951490 3.761244 2.450973 2.426159 25 C 4.154887 3.775692 2.485134 3.716131 1.403217 26 C 3.855616 6.222841 5.755804 10.331150 6.776188 27 C 4.883369 7.242747 6.580332 10.603194 7.413729 28 C 6.136150 8.531083 7.932021 11.948043 8.794865 29 C 6.576107 8.969433 8.561893 12.977919 9.573865 30 C 5.855997 8.173876 7.951742 12.765838 9.096370 31 C 4.507272 6.806159 6.591128 11.509174 7.757898 32 H 6.877694 8.148384 7.308721 9.372315 7.489576 33 H 5.652556 7.511531 7.196123 11.437947 8.119603 34 H 2.472792 4.229001 3.219375 7.144527 3.830670 35 H 2.114256 4.245655 4.325003 9.800593 5.693951 36 H 3.487699 1.080413 2.218510 6.601430 2.937466 37 H 4.832856 2.704880 2.725539 4.580854 2.163240 38 H 6.867780 5.048782 4.643555 2.673500 3.409548 39 H 6.179932 5.895841 4.631524 2.673497 3.409402 40 H 3.772564 4.055768 2.687031 4.590762 2.151763 41 H 4.916673 7.166247 6.324414 9.863170 6.973052 42 H 7.641578 10.036913 9.640298 14.003223 10.647398 43 H 6.493748 8.718924 8.641477 13.645620 9.859641 44 H 3.262703 4.946375 4.864219 9.789622 6.001727 45 H 2.570595 3.894016 3.490747 8.040591 4.413332 46 H 2.767440 4.818315 4.187868 8.559653 5.074265 47 H 2.702803 4.519821 4.403118 9.415952 5.573492 48 H 3.435406 5.718820 5.400365 10.228538 6.515186 21 22 23 24 25 21 C 0.000000 22 C 1.383620 0.000000 23 C 2.413243 1.404242 0.000000 24 C 2.787870 2.426668 1.403059 0.000000 25 C 2.413833 2.788501 2.413761 1.385068 0.000000 26 C 8.077384 9.124319 9.069845 7.935594 6.712560 27 C 8.772311 9.689357 9.438433 8.191991 7.092802 28 C 10.153975 11.074481 10.804537 9.539831 8.462870 29 C 10.894584 11.914095 11.772205 10.564486 9.407291 30 C 10.351475 11.468200 11.487528 10.374739 9.131038 31 C 8.990738 10.128555 10.204578 9.140944 7.866792 32 H 8.416522 8.908113 8.553044 7.637852 7.066623 33 H 9.200200 10.197541 10.246108 9.289848 8.187826 34 H 5.193386 6.080160 5.899399 4.742950 3.545222 35 H 6.806860 8.076372 8.404512 7.537022 6.159529 36 H 2.897801 4.226134 5.274476 5.301407 4.310322 37 H 1.085544 2.131676 3.391376 3.873316 3.402922 38 H 2.146465 1.084659 2.158665 3.408855 3.873142 39 H 3.872593 3.409115 2.157654 1.084734 2.147589 40 H 3.396025 3.872988 3.397210 2.142427 1.084511 41 H 8.350065 9.152964 8.769383 7.469327 6.471171 42 H 11.973544 12.983763 12.815745 11.589107 10.452589 43 H 11.065893 12.234579 12.338912 11.274496 9.999047 44 H 7.013188 8.175483 8.467891 7.654805 6.401224 45 H 5.433127 6.509974 6.741534 5.952022 4.753589 46 H 6.412534 7.400250 7.298825 6.158872 4.935838 47 H 6.740253 7.896398 8.079266 7.140310 5.839694 48 H 7.810404 8.913077 8.927201 7.823477 6.545464 26 27 28 29 30 26 C 0.000000 27 C 1.395851 0.000000 28 C 2.408259 1.386369 0.000000 29 C 2.828912 2.431810 1.386374 0.000000 30 C 2.446190 2.788893 2.382112 1.391024 0.000000 31 C 1.396172 2.380814 2.721486 2.395502 1.385516 32 H 5.455654 5.362890 6.091646 6.838872 6.911746 33 H 3.100579 3.674028 4.042222 3.955415 3.417394 34 H 3.192755 3.609644 4.995191 5.878299 5.633972 35 H 2.744970 4.029456 4.982704 5.035508 4.077056 36 H 7.270044 8.314584 9.596605 10.000497 9.157046 37 H 8.394372 9.226674 10.591609 11.217746 10.552053 38 H 10.116113 10.726041 12.112281 12.921483 12.429265 39 H 8.147466 8.220270 9.519047 10.638334 10.589678 40 H 5.863219 6.127532 7.480669 8.478220 8.295136 41 H 2.149207 1.082504 2.147350 3.406177 3.871269 42 H 3.912385 3.407650 2.148903 1.083678 2.164042 43 H 3.413042 3.872353 3.379851 2.164096 1.084000 44 H 2.793364 4.043432 4.989261 5.052531 4.117484 45 H 3.458059 4.453479 5.680351 6.126059 5.447312 46 H 3.341551 3.694872 4.794826 5.502924 5.271138 47 H 4.005905 4.739328 5.664142 5.989152 5.425622 48 H 2.662944 3.191349 3.949601 4.276791 3.890780 31 32 33 34 35 31 C 0.000000 32 H 6.263152 0.000000 33 H 2.940969 4.160291 0.000000 34 H 4.431453 5.091940 5.020329 0.000000 35 H 2.803359 7.109287 4.636047 3.499870 0.000000 36 H 7.792668 8.964424 8.407808 5.269766 5.185862 37 H 9.172166 8.936842 9.394769 5.744305 6.826645 38 H 11.075104 9.744163 11.071031 7.118237 8.949654 39 H 9.429727 7.598526 9.552164 5.000877 8.072187 40 H 7.086343 6.538820 7.541130 2.696257 5.609607 41 H 3.370202 5.058268 4.292224 3.173952 4.519431 42 H 3.389282 7.576746 4.715953 6.932272 6.042409 43 H 2.136484 7.695375 3.878571 6.554565 4.547532 44 H 2.869022 5.164118 2.676473 3.609277 2.526487 45 H 4.130468 4.624001 3.793510 2.487394 3.117193 46 H 4.274395 7.388729 6.229089 2.625197 3.061258 47 H 4.432408 8.587272 6.739491 3.884205 2.515020 48 H 3.089970 7.766531 5.650766 3.718052 2.476240 36 37 38 39 40 36 H 0.000000 37 H 2.231894 0.000000 38 H 4.672319 2.456100 0.000000 39 H 6.324151 4.958018 4.304101 0.000000 40 H 4.796181 4.299922 4.957638 2.472565 0.000000 41 H 8.241977 8.915136 10.211724 7.392919 5.456892 42 H 11.063568 12.300396 13.995804 11.623967 9.505506 43 H 9.649563 11.181826 13.163170 11.543610 9.208486 44 H 5.815746 7.056545 9.006961 8.156940 5.923713 45 H 4.790031 5.609177 7.368092 6.479505 4.369233 46 H 5.839319 6.836224 8.416051 6.399821 4.085747 47 H 5.422837 6.904285 8.809508 7.577314 5.219299 48 H 6.722930 8.082456 9.896135 8.097666 5.722625 41 42 43 44 45 41 H 0.000000 42 H 4.290624 0.000000 43 H 4.954826 2.522233 0.000000 44 H 4.519809 6.053012 4.592614 0.000000 45 H 4.511379 7.182567 6.111279 1.772927 0.000000 46 H 3.531750 6.465253 6.105883 4.732743 4.374720 47 H 4.909337 6.909159 6.007030 4.869665 4.857723 48 H 3.541754 5.179797 4.595925 4.422792 4.752015 46 47 48 46 H 0.000000 47 H 1.773292 0.000000 48 H 1.772085 1.770042 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369074 0.0713662 0.0647815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4064171547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.007866 0.007122 -0.008477 Rot= 1.000000 -0.000244 0.000120 0.000325 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 4.44D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3147 2687. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3041 2941. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28924596 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.000242902 -0.000056906 0.000208738 2 9 0.000254245 0.000369303 0.000127138 3 9 -0.000062394 0.000033415 0.000064105 4 8 0.000265290 0.000168361 -0.000656272 5 7 -0.000487203 -0.000257866 -0.000050860 6 7 0.000028286 0.000514301 -0.000529453 7 7 -0.000054589 -0.000263104 0.000305958 8 7 0.000002927 -0.000317095 0.000207255 9 7 0.000500282 -0.000027336 -0.000202865 10 6 0.001048152 -0.000000684 0.000299141 11 6 -0.000464254 0.000179344 -0.000190231 12 6 -0.000042700 0.000355705 -0.000052346 13 6 0.000515845 -0.000346602 0.000287577 14 6 -0.000461745 -0.000244353 0.000015311 15 6 -0.000068207 0.000014504 -0.000068836 16 6 -0.000267546 0.000052979 -0.000046807 17 6 -0.000025512 -0.000093206 0.000237495 18 6 -0.000259604 0.000213401 0.000036270 19 6 -0.001114492 0.000109062 0.000411641 20 6 -0.000152330 0.000065992 -0.000003871 21 6 -0.000113633 -0.000028827 0.000352084 22 6 -0.000302431 0.000079207 0.000322261 23 6 0.000574517 -0.000015359 -0.000472796 24 6 0.000062811 0.000075568 -0.000293715 25 6 0.000399097 -0.000177291 -0.000121907 26 6 -0.000024203 0.000077245 0.000099909 27 6 0.000014579 0.000160032 0.000080384 28 6 0.000271548 -0.000134501 -0.000223339 29 6 -0.000248711 0.000112503 0.000150882 30 6 -0.000003395 0.000065930 -0.000073323 31 6 0.000058236 -0.000206930 -0.000125996 32 1 0.000064236 0.000013206 0.000045561 33 1 -0.000064931 -0.000130564 0.000112039 34 1 -0.000150682 0.000087825 -0.000028947 35 1 0.000182674 -0.000452729 0.000133375 36 1 -0.000041266 -0.000050558 0.000030832 37 1 0.000087968 -0.000059892 0.000032458 38 1 -0.000100123 0.000037909 0.000007105 39 1 0.000045463 0.000016196 -0.000111815 40 1 0.000071140 -0.000049991 0.000005613 41 1 0.000012335 -0.000029924 0.000036320 42 1 0.000013959 0.000000041 -0.000015863 43 1 0.000033728 -0.000020228 0.000004323 44 1 -0.000071519 -0.000038512 -0.000158969 45 1 -0.000262421 0.000090904 -0.000115151 46 1 0.000026427 0.000024672 0.000030879 47 1 0.000094821 0.000104075 -0.000009561 48 1 -0.000027576 -0.000019222 -0.000091729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114492 RMS 0.000242515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069229 RMS 0.000207901 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= -1.02D-05 DEPred=-3.69D-05 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.42D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00379 0.00426 0.00703 0.00787 Eigenvalues --- 0.01053 0.01235 0.01305 0.01494 0.01605 Eigenvalues --- 0.01689 0.01734 0.01804 0.01850 0.02010 Eigenvalues --- 0.02047 0.02051 0.02102 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 0.02327 0.02432 Eigenvalues --- 0.02471 0.02512 0.03626 0.04289 0.04464 Eigenvalues --- 0.05014 0.05332 0.05410 0.05590 0.05626 Eigenvalues --- 0.05908 0.07115 0.07764 0.09523 0.12529 Eigenvalues --- 0.15525 0.15977 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16060 0.16169 0.17159 Eigenvalues --- 0.18088 0.18771 0.20816 0.21513 0.21974 Eigenvalues --- 0.22379 0.22824 0.23294 0.23504 0.23672 Eigenvalues --- 0.23815 0.23939 0.24567 0.24922 0.24974 Eigenvalues --- 0.24993 0.24997 0.25000 0.25146 0.25394 Eigenvalues --- 0.26619 0.27634 0.29511 0.29579 0.29983 Eigenvalues --- 0.30770 0.33107 0.33962 0.34380 0.34453 Eigenvalues --- 0.34477 0.34563 0.34650 0.35159 0.35247 Eigenvalues --- 0.35393 0.35431 0.35470 0.35519 0.35548 Eigenvalues --- 0.35665 0.35691 0.35928 0.36278 0.37147 Eigenvalues --- 0.38031 0.39230 0.41439 0.41745 0.42267 Eigenvalues --- 0.43096 0.43257 0.43952 0.45152 0.46162 Eigenvalues --- 0.46602 0.46664 0.46789 0.46937 0.47168 Eigenvalues --- 0.47666 0.48019 0.48654 0.50235 0.51534 Eigenvalues --- 0.52030 0.53002 0.53639 0.55259 0.58514 Eigenvalues --- 0.63170 0.64588 1.22097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.07745899D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22357 0.87368 -0.64948 -0.16476 -0.09555 RFO-DIIS coefs: -0.18746 Iteration 1 RMS(Cart)= 0.02826916 RMS(Int)= 0.00019000 Iteration 2 RMS(Cart)= 0.00030806 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 0.00014 -0.00196 0.00084 -0.00111 3.29193 R2 3.23579 -0.00011 0.00053 -0.00058 -0.00005 3.23574 R3 2.56823 -0.00004 0.00022 -0.00027 -0.00005 2.56818 R4 2.54790 -0.00009 0.00039 0.00013 0.00052 2.54842 R5 2.66515 -0.00017 0.00067 -0.00026 0.00042 2.66557 R6 1.84184 -0.00004 0.00056 -0.00009 0.00047 1.84231 R7 2.56835 0.00034 -0.00099 0.00106 0.00007 2.56841 R8 2.54923 -0.00013 0.00029 -0.00065 -0.00036 2.54888 R9 2.73479 0.00010 -0.00052 0.00072 0.00019 2.73498 R10 2.50608 0.00007 0.00018 0.00004 0.00022 2.50630 R11 2.56846 0.00006 -0.00027 0.00017 -0.00010 2.56836 R12 2.50100 0.00050 -0.00101 0.00145 0.00044 2.50143 R13 2.46986 0.00023 0.00021 0.00019 0.00040 2.47026 R14 2.60606 0.00022 -0.00044 0.00054 0.00010 2.60616 R15 2.20951 0.00021 -0.00026 0.00025 -0.00001 2.20950 R16 2.04365 0.00008 -0.00021 0.00035 0.00013 2.04378 R17 2.04494 -0.00007 0.00022 -0.00022 0.00001 2.04494 R18 2.92806 0.00014 -0.00162 0.00118 -0.00044 2.92763 R19 2.06412 0.00006 0.00071 -0.00056 0.00014 2.06426 R20 2.06434 -0.00013 0.00063 -0.00056 0.00007 2.06441 R21 2.95013 0.00107 -0.00218 0.00269 0.00052 2.95065 R22 2.87190 0.00004 -0.00058 0.00033 -0.00024 2.87165 R23 2.88895 -0.00002 0.00020 -0.00021 -0.00001 2.88893 R24 2.83418 0.00068 -0.00152 0.00190 0.00038 2.83456 R25 2.06803 -0.00043 0.00050 -0.00061 -0.00011 2.06791 R26 2.06483 0.00001 0.00001 0.00002 0.00003 2.06487 R27 2.06437 -0.00014 0.00041 -0.00043 -0.00002 2.06435 R28 2.06540 0.00008 -0.00027 0.00026 -0.00001 2.06540 R29 2.59895 -0.00018 0.00035 -0.00038 -0.00003 2.59892 R30 2.04168 0.00006 -0.00013 0.00015 0.00002 2.04171 R31 2.76572 -0.00010 0.00020 -0.00027 -0.00008 2.76564 R32 2.69102 -0.00031 0.00092 -0.00093 -0.00001 2.69101 R33 2.65335 0.00028 -0.00063 0.00066 0.00003 2.65339 R34 2.65170 0.00041 -0.00109 0.00110 0.00001 2.65171 R35 2.61466 -0.00028 0.00050 -0.00056 -0.00006 2.61460 R36 2.05138 -0.00008 0.00027 -0.00028 -0.00001 2.05137 R37 2.65363 0.00034 -0.00093 0.00092 -0.00001 2.65362 R38 2.04971 0.00003 -0.00001 0.00002 0.00001 2.04972 R39 2.65140 0.00026 -0.00055 0.00059 0.00004 2.65144 R40 2.61740 -0.00027 0.00056 -0.00060 -0.00004 2.61735 R41 2.04985 0.00007 -0.00017 0.00018 0.00001 2.04986 R42 2.04943 0.00000 0.00006 -0.00006 0.00000 2.04943 R43 2.63778 0.00005 -0.00036 0.00029 -0.00007 2.63771 R44 2.63838 -0.00007 0.00013 -0.00020 -0.00008 2.63831 R45 2.61986 0.00011 -0.00029 0.00024 -0.00004 2.61982 R46 2.04564 0.00004 -0.00014 0.00008 -0.00005 2.04558 R47 2.61987 0.00014 -0.00048 0.00033 -0.00015 2.61972 R48 2.62866 -0.00012 0.00041 -0.00031 0.00010 2.62875 R49 2.04785 0.00002 -0.00011 0.00007 -0.00004 2.04781 R50 2.61824 -0.00001 -0.00013 0.00007 -0.00007 2.61817 R51 2.04846 -0.00004 0.00015 -0.00014 0.00001 2.04847 A1 1.55919 0.00039 -0.00079 0.00126 0.00047 1.55965 A2 1.85730 -0.00032 0.00255 -0.00326 -0.00070 1.85659 A3 1.91492 -0.00032 0.00161 -0.00189 -0.00028 1.91463 A4 2.11045 0.00046 0.00196 0.00103 0.00298 2.11343 A5 2.25466 -0.00013 -0.00325 0.00081 -0.00246 2.25220 A6 1.77498 0.00067 -0.00313 0.00383 0.00070 1.77568 A7 1.77837 0.00047 -0.00229 0.00275 0.00047 1.77883 A8 1.95440 0.00005 0.00007 0.00003 0.00011 1.95451 A9 2.02363 -0.00072 0.00338 -0.00420 -0.00082 2.02281 A10 2.11345 0.00035 -0.00187 0.00218 0.00031 2.11376 A11 2.14608 0.00037 -0.00150 0.00200 0.00050 2.14658 A12 1.93283 -0.00011 0.00043 -0.00048 -0.00005 1.93278 A13 2.14105 -0.00012 0.00077 -0.00088 -0.00012 2.14093 A14 2.20918 0.00022 -0.00118 0.00136 0.00016 2.20934 A15 1.96075 0.00001 0.00240 -0.00108 0.00132 1.96207 A16 1.89460 -0.00003 -0.00291 0.00022 -0.00268 1.89192 A17 1.86588 0.00016 0.00102 0.00118 0.00220 1.86808 A18 1.93429 -0.00008 0.00046 -0.00059 -0.00012 1.93417 A19 1.91245 -0.00003 -0.00234 0.00137 -0.00098 1.91147 A20 1.89352 -0.00003 0.00137 -0.00107 0.00031 1.89382 A21 1.91179 0.00043 -0.00211 0.00211 -0.00000 1.91178 A22 1.92847 -0.00005 -0.00061 0.00184 0.00122 1.92968 A23 1.86636 -0.00028 0.00096 -0.00143 -0.00047 1.86588 A24 1.90783 -0.00009 -0.00167 0.00104 -0.00064 1.90719 A25 1.91832 -0.00049 0.00299 -0.00257 0.00042 1.91874 A26 1.93076 0.00047 0.00052 -0.00102 -0.00050 1.93026 A27 1.93945 -0.00033 0.00119 -0.00073 0.00044 1.93989 A28 1.92908 0.00055 -0.00348 0.00499 0.00150 1.93058 A29 1.88125 -0.00001 0.00034 -0.00136 -0.00102 1.88023 A30 1.92048 -0.00000 -0.00191 0.00142 -0.00050 1.91998 A31 1.90452 0.00007 0.00187 -0.00217 -0.00029 1.90423 A32 1.88776 -0.00029 0.00218 -0.00236 -0.00017 1.88758 A33 1.92498 -0.00006 0.00021 -0.00021 -0.00000 1.92498 A34 1.93314 -0.00006 0.00031 -0.00050 -0.00019 1.93295 A35 1.93181 0.00008 0.00001 0.00027 0.00027 1.93208 A36 1.89358 0.00005 -0.00048 0.00029 -0.00019 1.89340 A37 1.89100 0.00001 -0.00037 0.00038 0.00001 1.89101 A38 1.88812 -0.00002 0.00030 -0.00020 0.00010 1.88822 A39 1.98764 -0.00041 0.00103 -0.00124 -0.00022 1.98742 A40 2.13719 -0.00019 0.00278 -0.00129 0.00147 2.13866 A41 2.15829 0.00060 -0.00373 0.00248 -0.00127 2.15702 A42 1.93318 -0.00027 0.00088 -0.00113 -0.00026 1.93292 A43 2.10152 0.00013 -0.00088 0.00062 -0.00026 2.10126 A44 2.24837 0.00014 0.00005 0.00045 0.00051 2.24888 A45 1.99034 0.00024 -0.00119 0.00110 -0.00010 1.99025 A46 2.08948 -0.00008 0.00022 -0.00011 0.00011 2.08959 A47 2.20332 -0.00016 0.00098 -0.00099 -0.00001 2.20331 A48 2.11573 -0.00014 0.00078 -0.00085 -0.00008 2.11565 A49 2.09754 -0.00006 0.00004 -0.00001 0.00003 2.09758 A50 2.06991 0.00019 -0.00082 0.00086 0.00005 2.06995 A51 2.11165 -0.00008 0.00045 -0.00045 -0.00000 2.11165 A52 2.09649 0.00011 -0.00036 0.00060 0.00024 2.09673 A53 2.07500 -0.00004 -0.00009 -0.00014 -0.00024 2.07476 A54 2.09276 -0.00016 0.00068 -0.00072 -0.00004 2.09272 A55 2.10043 -0.00003 0.00040 -0.00051 -0.00011 2.10032 A56 2.08998 0.00019 -0.00108 0.00123 0.00015 2.09013 A57 2.09710 -0.00038 0.00071 -0.00089 -0.00018 2.09692 A58 2.09811 0.00008 0.00072 -0.00060 0.00012 2.09823 A59 2.08796 0.00030 -0.00143 0.00149 0.00006 2.08803 A60 2.09319 -0.00016 0.00098 -0.00100 -0.00002 2.09316 A61 2.08996 0.00018 -0.00107 0.00121 0.00014 2.09011 A62 2.10003 -0.00002 0.00008 -0.00020 -0.00012 2.09992 A63 2.11089 -0.00009 0.00014 -0.00018 -0.00004 2.11085 A64 2.08045 0.00013 -0.00059 0.00085 0.00026 2.08071 A65 2.09182 -0.00004 0.00045 -0.00067 -0.00022 2.09160 A66 2.10444 -0.00005 -0.00072 0.00071 -0.00001 2.10443 A67 2.13599 0.00011 0.00029 -0.00030 -0.00002 2.13597 A68 2.04234 -0.00006 0.00041 -0.00039 0.00002 2.04237 A69 2.09264 0.00004 -0.00040 0.00023 -0.00017 2.09247 A70 2.08976 -0.00005 0.00030 -0.00018 0.00012 2.08988 A71 2.10076 0.00001 0.00012 -0.00005 0.00006 2.10083 A72 2.06904 0.00004 -0.00024 0.00005 -0.00019 2.06885 A73 2.07481 0.00007 -0.00036 0.00026 -0.00009 2.07471 A74 2.13934 -0.00011 0.00060 -0.00031 0.00029 2.13962 A75 2.06147 0.00006 -0.00041 0.00020 -0.00021 2.06126 A76 2.10172 -0.00004 0.00039 -0.00008 0.00031 2.10203 A77 2.12000 -0.00001 0.00002 -0.00012 -0.00010 2.11990 A78 2.08143 -0.00002 0.00019 -0.00017 0.00001 2.08144 A79 2.11964 -0.00000 -0.00003 -0.00007 -0.00011 2.11953 A80 2.08212 0.00002 -0.00016 0.00025 0.00009 2.08221 A81 2.08029 -0.00004 0.00022 -0.00049 -0.00026 2.08002 A82 2.05367 -0.00006 0.00015 0.00003 0.00018 2.05385 A83 2.14915 0.00010 -0.00039 0.00044 0.00006 2.14921 A84 3.12971 0.00106 0.00262 0.01228 0.01490 3.14460 A85 3.14525 -0.00022 -0.00442 0.00285 -0.00157 3.14368 D1 0.00043 0.00001 -0.00413 0.00573 0.00160 0.00203 D2 3.13037 0.00000 -0.00053 0.00078 0.00025 3.13063 D3 0.00365 0.00001 0.00375 -0.00507 -0.00132 0.00232 D4 -3.12296 0.00002 0.00049 -0.00114 -0.00065 -3.12361 D5 1.24126 0.00022 0.01770 -0.00380 0.01390 1.25516 D6 -0.86149 0.00008 0.02153 -0.00760 0.01393 -0.84756 D7 -2.96385 -0.00029 0.02067 -0.00654 0.01413 -2.94972 D8 0.00814 -0.00003 0.00061 -0.00198 -0.00138 0.00676 D9 3.07195 -0.00004 0.00397 -0.00254 0.00148 3.07343 D10 -0.00967 0.00001 0.00008 0.00108 0.00116 -0.00851 D11 -3.13517 0.00002 -0.00006 0.00140 0.00133 -3.13384 D12 -3.06516 -0.00001 -0.00405 0.00170 -0.00232 -3.06748 D13 0.09253 0.00000 -0.00420 0.00202 -0.00215 0.09038 D14 -1.53682 0.00005 0.01715 -0.00342 0.01372 -1.52310 D15 2.60107 0.00016 0.01701 -0.00212 0.01489 2.61596 D16 0.56165 0.00012 0.01633 -0.00160 0.01474 0.57639 D17 1.51026 0.00003 0.02160 -0.00423 0.01737 1.52763 D18 -0.63503 0.00015 0.02146 -0.00292 0.01854 -0.61649 D19 -2.67445 0.00011 0.02079 -0.00241 0.01839 -2.65606 D20 -0.00439 0.00005 -0.00116 0.00239 0.00124 -0.00315 D21 3.12983 -0.00001 0.00072 -0.00043 0.00029 3.13011 D22 -0.00109 -0.00004 0.00123 -0.00181 -0.00059 -0.00168 D23 -3.13516 0.00002 -0.00069 0.00107 0.00038 -3.13477 D24 0.00638 0.00002 -0.00074 0.00038 -0.00036 0.00602 D25 3.13110 0.00000 -0.00057 0.00001 -0.00055 3.13056 D26 -0.00440 -0.00003 0.00327 -0.00468 -0.00141 -0.00580 D27 -3.13418 -0.00001 -0.00043 0.00036 -0.00006 -3.13424 D28 0.00736 0.00004 -0.00031 0.00066 0.00036 0.00771 D29 3.13979 0.00001 -0.00013 0.00038 0.00025 3.14004 D30 1.02801 -0.00007 0.01853 0.00222 0.02074 1.04875 D31 -3.13991 0.00009 0.01538 0.00646 0.02184 -3.11807 D32 -1.01770 0.00031 0.01685 0.00422 0.02107 -0.99662 D33 -3.13237 -0.00015 0.01679 0.00133 0.01812 -3.11425 D34 -1.01711 0.00000 0.01364 0.00557 0.01922 -0.99789 D35 1.10510 0.00022 0.01512 0.00333 0.01845 1.12356 D36 -1.04328 -0.00026 0.01729 0.00051 0.01780 -1.02548 D37 1.07199 -0.00010 0.01414 0.00475 0.01890 1.09088 D38 -3.08899 0.00012 0.01562 0.00251 0.01813 -3.07086 D39 -1.02436 0.00015 0.00284 0.00032 0.00316 -1.02120 D40 1.11311 0.00030 -0.00123 0.00510 0.00387 1.11698 D41 -3.11038 0.00026 -0.00035 0.00425 0.00390 -3.10648 D42 -3.12948 -0.00030 0.00693 -0.00412 0.00281 -3.12667 D43 -0.99200 -0.00015 0.00286 0.00066 0.00352 -0.98848 D44 1.06769 -0.00019 0.00374 -0.00019 0.00355 1.07124 D45 1.03903 0.00007 0.00397 -0.00094 0.00302 1.04205 D46 -3.10668 0.00022 -0.00011 0.00384 0.00373 -3.10295 D47 -1.04699 0.00018 0.00077 0.00299 0.00376 -1.04323 D48 -0.03094 0.00017 0.01136 0.00131 0.01266 -0.01828 D49 -3.14069 0.00030 0.01250 0.00037 0.01286 -3.12783 D50 2.04290 0.00026 0.01101 0.00159 0.01261 2.05551 D51 -1.06685 0.00039 0.01215 0.00066 0.01281 -1.05404 D52 -2.13184 0.00013 0.01122 0.00054 0.01176 -2.12007 D53 1.04160 0.00026 0.01236 -0.00039 0.01197 1.05357 D54 1.01574 0.00022 -0.00422 0.00447 0.00025 1.01600 D55 3.11229 0.00020 -0.00447 0.00437 -0.00010 3.11219 D56 -1.07672 0.00020 -0.00389 0.00396 0.00007 -1.07665 D57 -1.12670 -0.00025 0.00075 -0.00235 -0.00160 -1.12831 D58 0.96984 -0.00027 0.00049 -0.00246 -0.00196 0.96788 D59 3.06402 -0.00028 0.00107 -0.00286 -0.00179 3.06223 D60 3.08782 0.00006 -0.00191 0.00098 -0.00092 3.08690 D61 -1.09882 0.00004 -0.00216 0.00088 -0.00128 -1.10010 D62 0.99535 0.00004 -0.00158 0.00047 -0.00110 0.99425 D63 2.31137 -0.00002 -0.00977 -0.00275 -0.01253 2.29884 D64 -0.84302 -0.00003 -0.00577 -0.00822 -0.01400 -0.85702 D65 -1.82328 -0.00006 -0.01199 0.00069 -0.01130 -1.83458 D66 1.30552 -0.00008 -0.00800 -0.00477 -0.01277 1.29275 D67 0.25566 -0.00015 -0.00952 -0.00253 -0.01204 0.24362 D68 -2.89873 -0.00017 -0.00552 -0.00799 -0.01351 -2.91224 D69 -0.00694 -0.00003 -0.00280 0.00365 0.00085 -0.00609 D70 -3.13867 0.00001 -0.00298 0.00395 0.00097 -3.13770 D71 3.11807 -0.00004 0.00080 -0.00070 0.00010 3.11816 D72 -0.01366 -0.00001 0.00061 -0.00040 0.00021 -0.01345 D73 3.00608 0.00000 0.00337 -0.00132 0.00205 3.00813 D74 -0.13793 -0.00000 0.00381 -0.00192 0.00190 -0.13603 D75 -0.14589 -0.00003 0.00356 -0.00163 0.00193 -0.14396 D76 2.99329 -0.00004 0.00400 -0.00222 0.00178 2.99507 D77 3.13477 -0.00000 0.00046 -0.00046 -0.00001 3.13477 D78 -0.01777 0.00000 -0.00002 0.00011 0.00010 -0.01767 D79 -0.00444 0.00000 0.00002 0.00013 0.00014 -0.00430 D80 3.12620 0.00001 -0.00045 0.00070 0.00025 3.12645 D81 -3.13573 -0.00000 -0.00021 0.00024 0.00003 -3.13570 D82 -0.00137 -0.00001 -0.00001 -0.00010 -0.00011 -0.00148 D83 0.00351 -0.00001 0.00022 -0.00034 -0.00012 0.00339 D84 3.13787 -0.00001 0.00043 -0.00069 -0.00026 3.13761 D85 0.00241 -0.00000 -0.00028 0.00017 -0.00011 0.00230 D86 3.13889 0.00001 -0.00020 0.00030 0.00010 3.13899 D87 -3.12837 -0.00001 0.00018 -0.00040 -0.00022 -3.12859 D88 0.00811 0.00000 0.00026 -0.00027 -0.00000 0.00811 D89 3.14032 0.00002 0.00015 0.00006 0.00021 3.14053 D90 0.00062 0.00001 0.00032 -0.00027 0.00005 0.00068 D91 0.00381 0.00001 0.00007 -0.00007 0.00000 0.00381 D92 -3.13589 -0.00000 0.00024 -0.00039 -0.00016 -3.13604 D93 -3.14124 -0.00002 0.00008 -0.00027 -0.00019 -3.14142 D94 0.00244 -0.00001 -0.00013 0.00011 -0.00002 0.00242 D95 -0.00154 -0.00001 -0.00009 0.00006 -0.00003 -0.00157 D96 -3.14104 0.00000 -0.00030 0.00043 0.00013 -3.14091 D97 -0.00057 0.00001 -0.00019 0.00025 0.00007 -0.00050 D98 -3.13488 0.00001 -0.00039 0.00059 0.00020 -3.13468 D99 3.13893 -0.00000 0.00002 -0.00012 -0.00010 3.13883 D100 0.00462 0.00000 -0.00018 0.00022 0.00004 0.00465 D101 -3.11085 0.00001 -0.00141 -0.00028 -0.00169 -3.11254 D102 0.02511 0.00006 -0.00049 0.00020 -0.00029 0.02483 D103 0.00056 -0.00011 -0.00249 0.00061 -0.00189 -0.00133 D104 3.13652 -0.00006 -0.00157 0.00108 -0.00048 3.13604 D105 -0.01681 0.00023 0.00336 0.00072 0.00408 -0.01274 D106 3.11128 -0.00005 0.00216 -0.00047 0.00168 3.11296 D107 -3.12763 0.00035 0.00448 -0.00020 0.00427 -3.12336 D108 0.00046 0.00008 0.00327 -0.00140 0.00188 0.00234 D109 3.14011 0.00004 0.00111 -0.00051 0.00060 3.14071 D110 -0.00085 0.00007 0.00009 0.00055 0.00064 -0.00021 D111 0.00418 -0.00002 0.00017 -0.00099 -0.00082 0.00336 D112 -3.13678 0.00001 -0.00085 0.00008 -0.00078 -3.13755 D113 -3.14085 0.00005 0.00068 0.00010 0.00078 -3.14007 D114 0.00025 -0.00001 -0.00046 0.00051 0.00005 0.00030 D115 0.00011 0.00002 0.00171 -0.00097 0.00074 0.00084 D116 3.14121 -0.00004 0.00057 -0.00055 0.00001 3.14122 D117 0.00089 -0.00006 -0.00098 0.00020 -0.00078 0.00011 D118 3.13991 -0.00011 -0.00164 0.00027 -0.00137 3.13854 D119 -3.14020 0.00000 0.00016 -0.00022 -0.00005 -3.14025 D120 -0.00118 -0.00005 -0.00049 -0.00015 -0.00064 -0.00182 D121 3.12708 -0.00026 -0.00273 -0.00018 -0.00291 3.12417 D122 -0.00121 0.00001 -0.00154 0.00100 -0.00054 -0.00175 D123 -0.01199 -0.00021 -0.00208 -0.00025 -0.00233 -0.01432 D124 -3.14028 0.00006 -0.00090 0.00093 0.00003 -3.14025 Item Value Threshold Converged? Maximum Force 0.001069 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.152821 0.000006 NO RMS Displacement 0.028304 0.000004 NO Predicted change in Energy=-4.267282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.919294 8.076891 6.730917 2 9 0 -1.958277 10.831768 2.894413 3 9 0 2.385304 9.439622 -0.048986 4 8 0 1.137418 8.390477 4.457852 5 7 0 1.117665 11.237549 5.002808 6 7 0 2.263231 10.997132 5.693574 7 7 0 2.538139 12.742196 4.258284 8 7 0 -0.470754 7.339007 6.515009 9 7 0 3.640587 4.054151 12.045934 10 6 0 3.072345 11.928479 5.206807 11 6 0 1.305815 12.269975 4.155473 12 6 0 -0.040990 10.384044 5.156736 13 6 0 -0.010494 9.167806 4.197591 14 6 0 -1.305210 8.318918 4.400368 15 6 0 -1.309546 7.092919 3.487128 16 6 0 -1.438342 7.892642 5.832333 17 6 0 -2.160284 7.365170 8.090789 18 6 0 -0.856351 7.035276 7.803821 19 6 0 2.872666 4.565104 11.327399 20 6 0 0.098143 6.406189 8.717643 21 6 0 -0.204961 6.227899 10.077007 22 6 0 0.697773 5.625309 10.935070 23 6 0 1.939183 5.184799 10.448524 24 6 0 2.254999 5.360591 9.092797 25 6 0 1.342646 5.964260 8.243360 26 6 0 0.095878 9.645119 2.758814 27 6 0 1.203786 9.308779 1.979252 28 6 0 1.302785 9.780548 0.679408 29 6 0 0.334616 10.587537 0.102148 30 6 0 -0.774387 10.930863 0.868524 31 6 0 -0.871741 10.459734 2.167796 32 1 0 4.089787 12.025211 5.560566 33 1 0 0.524173 12.643041 3.506720 34 1 0 0.980315 7.945328 5.310851 35 1 0 -2.161779 8.953198 4.152467 36 1 0 -2.710579 7.217064 9.008698 37 1 0 -1.154732 6.573135 10.473412 38 1 0 0.453680 5.495069 11.983859 39 1 0 3.213152 5.020461 8.714756 40 1 0 1.585667 6.093594 7.194370 41 1 0 1.983309 8.683523 2.395367 42 1 0 0.447734 10.937044 -0.917341 43 1 0 -1.562308 11.561145 0.472307 44 1 0 -0.937245 10.986314 4.991662 45 1 0 -0.044725 10.033061 6.191248 46 1 0 -0.430606 6.473223 3.680496 47 1 0 -2.203543 6.488107 3.655431 48 1 0 -1.294007 7.393737 2.436494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819923 0.000000 3 F 8.715669 5.428477 0.000000 4 O 4.660694 4.241175 4.792652 0.000000 5 N 5.410467 3.751188 5.509998 2.898825 0.000000 6 N 6.038415 5.067917 5.951280 3.096630 1.359147 7 N 7.593586 5.072242 5.429818 4.575948 2.199096 8 N 2.566406 5.246029 7.460273 2.814906 4.473081 9 N 9.352213 12.689906 13.299102 9.091126 10.371691 10 C 7.284050 5.644210 5.855748 4.101504 2.083213 11 C 6.485863 3.783254 5.182052 3.894906 1.348807 12 C 4.010690 2.999092 5.820513 2.418964 1.447289 13 C 4.008610 2.874178 4.883354 1.410559 2.490975 14 C 2.845225 3.001468 5.888347 2.444351 3.840790 15 C 3.752554 3.840724 5.626992 2.934893 5.036527 16 C 1.742017 4.188098 7.183546 2.961684 4.290651 17 C 1.712278 6.249834 9.551003 5.012416 5.939351 18 C 2.547905 6.303164 8.829257 4.123977 5.422316 19 C 8.185786 11.563924 12.386306 8.052033 9.359594 20 C 3.980358 7.597672 9.554402 4.812828 6.179115 21 C 4.688570 8.709729 10.934367 6.168762 7.252133 22 C 6.063689 9.940522 11.749308 7.056472 8.177119 23 C 6.766801 10.205050 11.335795 6.841590 8.183306 24 C 6.303180 9.279302 10.011377 5.649063 7.249840 25 C 4.991476 7.949840 9.051424 4.500968 6.193494 26 C 5.227639 2.376147 3.628697 2.354923 2.935199 27 C 6.410589 3.627073 2.350926 2.644077 3.587404 28 C 7.572923 4.079931 1.348568 4.029427 4.566061 29 C 7.799478 3.621291 2.354968 4.944059 5.005212 30 C 6.863923 2.348541 3.612378 4.794980 4.556997 31 C 5.540080 1.359023 4.069778 3.682784 3.549652 32 H 8.129340 6.716529 6.407621 4.810795 3.124902 33 H 6.565260 3.133400 5.135051 4.400571 2.136801 34 H 4.152211 4.775566 5.738881 0.974908 3.309453 35 H 2.826685 2.270052 6.210055 3.360746 4.086085 36 H 2.443593 7.142585 10.627767 6.074057 6.845941 37 H 4.402412 8.730570 11.466013 6.689069 7.539765 38 H 6.755454 10.812767 12.809373 8.092692 9.063776 39 H 7.133322 9.715522 9.849746 5.812651 7.538024 40 H 4.943979 7.314332 8.018823 3.600712 5.610904 41 H 6.572709 4.516647 2.590010 2.248389 3.751152 42 H 8.832509 4.508818 2.598171 5.987768 5.965507 43 H 7.290517 2.560348 4.511790 5.764219 5.273748 44 H 3.926610 2.337700 6.232152 3.365642 2.070241 45 H 3.518663 3.894707 6.722926 2.664621 2.052884 46 H 4.250928 4.684936 5.535152 2.595929 5.181164 47 H 3.534849 4.416638 6.594821 3.927457 5.950047 48 H 4.642233 3.531430 4.888823 3.315299 5.213158 6 7 8 9 10 6 N 0.000000 7 N 2.276154 0.000000 8 N 4.640184 6.583364 0.000000 9 N 9.510761 11.719428 7.634431 0.000000 10 C 1.326279 1.359119 5.943752 10.445171 0.000000 11 C 2.214166 1.323701 5.747874 11.627997 2.083880 12 C 2.444076 3.608324 3.361822 10.053984 3.475722 13 C 3.279364 4.390384 2.987770 10.053673 4.259546 14 C 4.645319 5.861476 2.475530 10.055039 5.730817 15 C 5.733762 6.878495 3.151539 10.343649 6.748401 16 C 4.833090 6.465926 1.307205 8.895974 6.084863 17 C 6.205262 8.104053 2.310472 7.762481 7.518082 18 C 5.466374 7.527438 1.379121 6.863314 6.791360 19 C 8.572186 10.814301 6.483216 1.169217 9.577098 20 C 5.908414 8.123081 2.458737 5.399863 7.188014 21 C 6.931958 9.155228 3.740727 4.836330 8.182677 22 C 7.666839 9.930583 4.882536 3.516065 8.842033 23 C 7.516500 9.787342 5.091262 2.593233 8.616083 24 C 6.582202 8.828407 4.241327 3.513923 7.675033 25 C 5.716527 7.953014 2.857542 4.836178 6.912628 26 C 3.890781 4.219589 4.443898 11.405021 4.479482 27 C 4.215347 4.331609 5.220840 11.614095 4.557571 28 C 5.248275 4.806850 6.569688 12.940435 5.314347 29 C 5.928859 5.174122 7.233695 14.009589 5.945656 30 C 5.701984 5.073877 6.698986 13.846143 5.883306 31 C 4.748469 4.605112 5.366375 12.608338 5.191205 32 H 2.100225 2.148864 6.608328 10.285892 1.081522 33 H 3.242787 2.151915 6.178386 12.505969 3.145485 34 H 3.332546 5.152150 1.980713 8.220684 4.500323 35 H 5.112083 6.037957 3.323670 10.953307 6.112281 36 H 7.072323 8.980120 3.354128 7.717910 8.372217 37 H 7.355343 9.503810 4.089418 5.640318 8.618876 38 H 8.550723 10.795847 5.844913 3.498067 9.704361 39 H 6.763911 8.940971 4.877059 3.494739 7.748952 40 H 5.172637 7.330191 2.498289 5.649752 6.340860 41 H 4.038479 4.500124 4.980120 10.831025 4.429439 42 H 6.855935 5.866469 8.308388 15.020487 6.736224 43 H 6.497268 5.704575 7.451992 14.743606 6.635543 44 H 3.276560 3.962229 3.980081 10.898358 4.124413 45 H 2.550250 4.212712 2.746679 9.143644 3.778606 46 H 5.636932 6.960410 2.964061 9.612859 6.660339 47 H 6.666140 7.871506 3.450186 10.510877 7.735595 48 H 6.020546 6.827171 4.161133 11.306829 6.877758 11 12 13 14 15 11 C 0.000000 12 C 2.524510 0.000000 13 C 3.370148 1.549233 0.000000 14 C 4.742181 2.536748 1.561416 0.000000 15 C 5.838554 3.902349 2.549010 1.528758 0.000000 16 C 5.431694 2.935320 2.517374 1.499986 2.481156 17 C 7.180367 4.713138 4.798759 3.906404 4.689517 18 C 6.737023 4.345816 4.274114 3.665065 4.340800 19 C 10.642208 8.968083 8.962791 8.917932 9.238538 20 C 7.527009 5.340669 5.298037 4.926133 5.459988 21 C 8.593818 6.442786 6.576352 6.148751 6.737571 22 C 9.512321 7.521999 7.644904 7.346414 7.852073 23 C 9.497546 7.678297 7.664186 7.545129 7.915566 24 C 8.545041 6.782272 6.602302 6.591333 6.865163 25 C 7.514933 5.565625 5.334973 5.227250 5.561451 26 C 3.210058 2.512921 1.519613 2.533093 3.003229 27 C 3.676280 3.577997 2.532859 3.624457 3.674311 28 C 4.275544 4.713428 3.804966 4.773211 4.683046 29 C 4.494804 5.072607 4.348263 5.129362 5.135535 30 C 4.113939 4.384706 3.843773 4.424699 4.676891 31 C 3.459708 3.103166 2.555561 3.123358 3.642493 32 H 3.128050 4.463163 5.180229 6.647455 7.601279 33 H 1.082137 2.853950 3.583355 4.779466 5.845235 34 H 4.488143 2.648424 1.927564 2.488408 3.048939 35 H 4.798461 2.748385 2.162434 1.094293 2.151655 36 H 8.075712 5.656331 5.851718 4.942251 5.697898 37 H 8.855769 6.635547 6.886765 6.320780 7.007304 38 H 10.387932 8.411681 8.621510 8.281132 8.823634 39 H 8.773851 7.212279 6.927997 7.064655 7.216507 40 H 6.889187 5.020550 4.580305 4.595180 4.808799 41 H 4.052111 3.822919 2.730895 3.868762 3.816393 42 H 5.314738 6.118748 5.431639 6.181054 6.104481 43 H 4.721682 5.063976 4.691902 5.099785 5.396118 44 H 2.716306 1.092361 2.190066 2.756815 4.190556 45 H 3.312420 1.092437 2.173593 2.781072 4.190045 46 H 6.069852 4.198286 2.775727 2.165580 1.092680 47 H 6.782009 4.702008 3.504881 2.171130 1.092408 48 H 5.787198 4.232221 2.810015 2.170918 1.092962 16 17 18 19 20 16 C 0.000000 17 C 2.429002 0.000000 18 C 2.227230 1.375289 0.000000 19 C 7.736474 6.606557 5.694112 0.000000 20 C 3.591008 2.532406 1.463516 4.230650 0.000000 21 C 4.723331 3.010271 2.498708 3.714856 1.404112 22 C 5.978437 4.391530 3.769354 2.451146 2.426172 23 C 6.328452 5.207548 4.270097 1.424020 2.806630 24 C 5.539194 4.951472 3.761187 2.451072 2.426118 25 C 4.155189 3.775758 2.485128 3.716166 1.403223 26 C 3.856362 6.222411 5.759351 10.341071 6.782206 27 C 4.881856 7.241924 6.583204 10.614869 7.419797 28 C 6.134379 8.529681 7.934459 11.960145 8.800607 29 C 6.575778 8.968085 8.564620 12.989135 9.579475 30 C 5.857562 8.172882 7.954915 12.775443 9.101794 31 C 4.509970 6.805770 6.594841 11.518053 7.763529 32 H 6.907401 8.196426 7.375359 9.507415 7.581146 33 H 5.641475 7.488386 7.198469 11.486144 8.138400 34 H 2.474797 4.234147 3.227451 7.155819 3.841017 35 H 2.114259 4.246436 4.326078 9.802074 5.695203 36 H 3.487734 1.080425 2.218769 6.601658 2.937882 37 H 4.833337 2.704689 2.725678 4.580547 2.163398 38 H 6.867996 5.048374 4.643397 2.673437 3.409504 39 H 6.180144 5.895829 4.631429 2.673795 3.409330 40 H 3.773108 4.056182 2.687312 4.590705 2.151930 41 H 4.913850 7.165559 6.327065 9.875906 6.979346 42 H 7.640927 10.035260 9.642775 14.014834 10.652877 43 H 6.496396 8.718088 8.644823 13.654545 9.864899 44 H 3.244786 4.920681 4.850308 9.792289 5.994373 45 H 2.579221 3.898908 3.499406 8.049208 4.422361 46 H 2.767794 4.820585 4.183177 8.545621 5.065265 47 H 2.701325 4.521451 4.395846 9.398134 5.561516 48 H 3.435325 5.720341 5.397058 10.218146 6.508929 21 22 23 24 25 21 C 0.000000 22 C 1.383588 0.000000 23 C 2.413180 1.404235 0.000000 24 C 2.787884 2.426726 1.403081 0.000000 25 C 2.413888 2.788558 2.413745 1.385044 0.000000 26 C 8.082317 9.130845 9.078760 7.945964 6.721860 27 C 8.777814 9.696942 9.448629 8.203399 7.102403 28 C 10.159206 11.081997 10.814875 9.551327 8.472249 29 C 10.899330 11.920897 11.781838 10.575472 9.416482 30 C 10.355592 11.473949 11.495961 10.384786 9.139868 31 C 8.994923 10.134107 10.212575 9.150595 7.875612 32 H 8.511870 9.019412 8.678045 7.762748 7.174907 33 H 9.211643 10.220523 10.286704 9.339920 8.228716 34 H 5.202950 6.090498 5.910637 4.754872 3.557460 35 H 6.808566 8.078093 8.405894 7.538011 6.160369 36 H 2.897905 4.226281 5.274798 5.301937 4.310905 37 H 1.085537 2.131496 3.391225 3.873322 3.403052 38 H 2.146377 1.084667 2.158759 3.408970 3.873208 39 H 3.872613 3.409218 2.157766 1.084740 2.147501 40 H 3.396172 3.873046 3.397117 2.142271 1.084512 41 H 8.356207 9.161430 8.780453 7.481394 6.481038 42 H 11.978220 12.990639 12.825585 11.600255 10.461735 43 H 11.069606 12.239752 12.346787 11.284129 10.007654 44 H 7.002821 8.169318 8.468103 7.658884 6.402537 45 H 5.440961 6.517931 6.750254 5.961517 4.763517 46 H 6.405189 7.390605 7.285749 6.143568 4.921706 47 H 6.730429 7.883857 8.062686 7.121436 5.822282 48 H 7.805295 8.906195 8.917710 7.812522 6.535674 26 27 28 29 30 26 C 0.000000 27 C 1.395816 0.000000 28 C 2.408089 1.386348 0.000000 29 C 2.828960 2.431912 1.386294 0.000000 30 C 2.446159 2.788914 2.381939 1.391076 0.000000 31 C 1.396132 2.380768 2.721241 2.395523 1.385478 32 H 5.428256 5.341706 6.052404 6.779568 6.846389 33 H 3.119349 3.729925 4.098023 3.981474 3.402630 34 H 3.191303 3.606728 4.992222 5.876119 5.632643 35 H 2.741904 4.021980 4.974922 5.030719 4.076800 36 H 7.268611 8.313281 9.594561 9.997996 9.154430 37 H 8.397389 9.230228 10.594781 11.220369 10.554067 38 H 10.121878 10.733089 12.119279 12.927585 12.434094 39 H 8.159541 8.233726 9.532825 10.651541 10.601730 40 H 5.874263 6.138461 7.491220 8.488831 8.305742 41 H 2.149222 1.082475 2.147345 3.406217 3.871263 42 H 3.912414 3.407802 2.149001 1.083656 2.164008 43 H 3.413041 3.872378 3.379671 2.164082 1.084003 44 H 2.802099 4.058664 5.006709 5.067938 4.126725 45 H 3.457149 4.452446 5.679782 6.126050 5.447004 46 H 3.344789 3.688610 4.790571 5.506153 5.281660 47 H 4.007242 4.730291 5.656078 5.989441 5.435754 48 H 2.665406 3.180475 3.940501 4.278077 3.903818 31 32 33 34 35 31 C 0.000000 32 H 6.211149 0.000000 33 H 2.916869 4.160961 0.000000 34 H 4.430704 5.135817 5.052867 0.000000 35 H 2.805845 7.106482 4.609368 3.497200 0.000000 36 H 7.790646 9.014037 8.377148 5.275144 5.186359 37 H 9.174366 9.020320 9.391341 5.752685 6.828850 38 H 11.079699 9.855086 11.088750 7.128124 8.951535 39 H 9.441119 7.732007 9.615507 5.012682 8.072842 40 H 7.097075 6.642591 7.590836 2.709800 5.610157 41 H 3.370166 5.061878 4.363710 3.170326 4.510197 42 H 3.389235 7.510788 4.742213 6.929963 6.037231 43 H 2.136510 7.619181 3.838173 6.553669 4.550201 44 H 2.873290 5.164689 2.661868 3.609227 2.517398 45 H 4.129670 4.632560 3.787128 2.486853 3.131238 46 H 4.286622 7.402242 6.245676 2.610718 3.061045 47 H 4.445287 8.596224 6.733927 3.873095 2.515048 48 H 3.106580 7.758583 5.657416 3.706578 2.475784 36 37 38 39 40 36 H 0.000000 37 H 2.231746 0.000000 38 H 4.672193 2.455742 0.000000 39 H 6.324718 4.958031 4.304297 0.000000 40 H 4.797051 4.300216 4.957704 2.472225 0.000000 41 H 8.241312 8.919408 10.219842 7.407106 5.467749 42 H 11.060716 12.302880 14.002003 11.637474 9.515974 43 H 9.646737 11.183401 13.167282 11.555239 9.219002 44 H 5.786928 7.040812 8.998849 8.165699 5.929226 45 H 4.793187 5.616060 7.375372 6.489068 4.379935 46 H 5.843057 6.832133 8.407412 6.382105 4.069002 47 H 5.426411 6.898703 8.798277 7.555882 5.199793 48 H 6.725455 8.079903 9.889971 8.084770 5.711416 41 42 43 44 45 41 H 0.000000 42 H 4.290732 0.000000 43 H 4.954823 2.522081 0.000000 44 H 4.535772 6.069341 4.598446 0.000000 45 H 4.510309 7.182739 6.111006 1.773216 0.000000 46 H 3.516243 6.468175 6.120472 4.726926 4.373240 47 H 4.892580 6.908876 6.023220 4.860339 4.863905 48 H 3.522221 5.180434 4.614900 4.422982 4.756565 46 47 48 46 H 0.000000 47 H 1.773177 0.000000 48 H 1.772103 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): 0.2373521 0.0709622 0.0647130 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3946233531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.023827 0.004414 -0.002723 Rot= 1.000000 -0.000057 -0.000204 0.000621 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2618 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 3255 2968. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28929024 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000019387 0.000150707 0.000270787 2 9 0.000054112 0.000238345 0.000109796 3 9 -0.000212284 0.000076795 0.000155334 4 8 -0.000199167 -0.000267014 -0.000069143 5 7 -0.000307314 -0.000122971 0.000146382 6 7 0.000005463 0.000106441 -0.000404672 7 7 -0.000161330 -0.000165168 0.000085624 8 7 0.000192460 -0.000090983 0.000003334 9 7 0.000084748 -0.000015706 0.000240150 10 6 0.000547733 -0.000024827 0.000246679 11 6 -0.000101397 0.000373589 -0.000245867 12 6 0.000004186 0.000407759 0.000174362 13 6 0.000575680 -0.000187566 0.000244490 14 6 -0.000545857 -0.000315929 -0.000080868 15 6 0.000004355 0.000036026 -0.000076091 16 6 0.000132439 -0.000137899 -0.000023516 17 6 -0.000114888 -0.000128196 0.000161048 18 6 -0.000192506 0.000263805 -0.000134135 19 6 -0.000209345 0.000077422 -0.000563368 20 6 -0.000157156 0.000064001 0.000030378 21 6 -0.000141436 0.000006399 0.000356616 22 6 -0.000310877 0.000101372 0.000195060 23 6 0.000082470 0.000013440 0.000114550 24 6 0.000170822 0.000001210 -0.000256160 25 6 0.000386320 -0.000192783 -0.000085231 26 6 -0.000043546 0.000135982 0.000039355 27 6 -0.000072098 0.000098963 0.000013001 28 6 0.000502186 -0.000200186 -0.000337573 29 6 -0.000333571 0.000150358 0.000212674 30 6 -0.000005465 0.000069692 -0.000116035 31 6 0.000167384 -0.000330953 -0.000245643 32 1 -0.000007868 -0.000004018 0.000018010 33 1 -0.000039560 -0.000114665 0.000169277 34 1 0.000051589 0.000258074 -0.000157951 35 1 0.000100483 -0.000280569 0.000060363 36 1 -0.000034840 -0.000071447 0.000016554 37 1 0.000083392 -0.000043177 0.000003858 38 1 -0.000089387 0.000035554 -0.000000515 39 1 0.000050138 0.000009299 -0.000087131 40 1 0.000049071 -0.000010180 -0.000004155 41 1 0.000020333 -0.000019405 0.000022344 42 1 0.000030321 -0.000007897 -0.000026918 43 1 0.000031063 -0.000015288 0.000013075 44 1 0.000080533 -0.000125656 -0.000034903 45 1 -0.000246704 0.000077861 -0.000091215 46 1 0.000013179 0.000010217 0.000021374 47 1 0.000096023 0.000110526 -0.000008719 48 1 -0.000009275 -0.000001355 -0.000074666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575680 RMS 0.000184372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538301 RMS 0.000119173 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= -4.43D-05 DEPred=-4.27D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 7.1352D-01 2.6830D-01 Trust test= 1.04D+00 RLast= 8.94D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00379 0.00405 0.00711 0.00778 Eigenvalues --- 0.01047 0.01241 0.01338 0.01496 0.01646 Eigenvalues --- 0.01703 0.01735 0.01804 0.01884 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 0.02322 0.02429 0.02459 Eigenvalues --- 0.02506 0.02668 0.04112 0.04437 0.04903 Eigenvalues --- 0.05048 0.05401 0.05483 0.05615 0.05635 Eigenvalues --- 0.05900 0.07117 0.08155 0.09548 0.12528 Eigenvalues --- 0.15660 0.15982 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16066 0.16304 0.17892 Eigenvalues --- 0.18063 0.18797 0.20878 0.21782 0.22039 Eigenvalues --- 0.22379 0.22877 0.23351 0.23510 0.23722 Eigenvalues --- 0.23871 0.24462 0.24664 0.24924 0.24982 Eigenvalues --- 0.24996 0.24999 0.25076 0.25341 0.25705 Eigenvalues --- 0.26692 0.28480 0.29560 0.29719 0.30160 Eigenvalues --- 0.30658 0.32892 0.33895 0.34429 0.34461 Eigenvalues --- 0.34516 0.34583 0.34640 0.35170 0.35332 Eigenvalues --- 0.35392 0.35435 0.35466 0.35525 0.35596 Eigenvalues --- 0.35679 0.35865 0.35935 0.36293 0.36949 Eigenvalues --- 0.38374 0.38872 0.41441 0.41968 0.42275 Eigenvalues --- 0.43125 0.43220 0.44217 0.45154 0.46379 Eigenvalues --- 0.46654 0.46670 0.46926 0.47050 0.47212 Eigenvalues --- 0.47766 0.48060 0.49142 0.50375 0.51472 Eigenvalues --- 0.52080 0.53255 0.53865 0.55397 0.58827 Eigenvalues --- 0.63064 0.66178 1.22535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.07699542D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53176 0.06214 0.69319 -0.78379 -0.20861 RFO-DIIS coefs: -0.13287 -0.16183 Iteration 1 RMS(Cart)= 0.04385184 RMS(Int)= 0.00055413 Iteration 2 RMS(Cart)= 0.00083848 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29193 0.00028 -0.00300 0.00129 -0.00171 3.29023 R2 3.23574 -0.00009 0.00129 -0.00089 0.00040 3.23614 R3 2.56818 0.00008 0.00098 -0.00043 0.00055 2.56873 R4 2.54842 -0.00027 -0.00053 0.00034 -0.00018 2.54824 R5 2.66557 -0.00016 -0.00003 0.00002 -0.00001 2.66556 R6 1.84231 -0.00026 0.00046 -0.00020 0.00026 1.84257 R7 2.56841 0.00010 -0.00151 0.00109 -0.00042 2.56800 R8 2.54888 0.00007 0.00096 -0.00077 0.00020 2.54908 R9 2.73498 -0.00001 -0.00196 0.00118 -0.00079 2.73420 R10 2.50630 0.00000 0.00039 -0.00002 0.00037 2.50668 R11 2.56836 0.00013 -0.00068 0.00042 -0.00027 2.56810 R12 2.50143 0.00012 -0.00218 0.00175 -0.00043 2.50100 R13 2.47026 -0.00001 0.00018 0.00019 0.00038 2.47063 R14 2.60616 0.00005 -0.00082 0.00061 -0.00021 2.60595 R15 2.20950 0.00021 -0.00067 0.00044 -0.00023 2.20927 R16 2.04378 0.00000 -0.00025 0.00029 0.00005 2.04383 R17 2.04494 -0.00012 0.00055 -0.00047 0.00008 2.04502 R18 2.92763 0.00034 -0.00278 0.00209 -0.00069 2.92694 R19 2.06426 -0.00013 0.00140 -0.00101 0.00038 2.06465 R20 2.06441 -0.00011 0.00127 -0.00085 0.00042 2.06483 R21 2.95065 0.00054 -0.00297 0.00318 0.00021 2.95086 R22 2.87165 0.00023 -0.00090 0.00072 -0.00018 2.87147 R23 2.88893 -0.00005 0.00024 -0.00029 -0.00006 2.88888 R24 2.83456 0.00023 -0.00223 0.00205 -0.00017 2.83439 R25 2.06791 -0.00025 0.00115 -0.00095 0.00020 2.06811 R26 2.06487 0.00001 -0.00007 0.00006 -0.00002 2.06485 R27 2.06435 -0.00014 0.00075 -0.00067 0.00008 2.06443 R28 2.06540 0.00007 -0.00038 0.00034 -0.00003 2.06536 R29 2.59892 -0.00002 0.00048 -0.00034 0.00013 2.59905 R30 2.04171 0.00004 -0.00017 0.00019 0.00002 2.04173 R31 2.76564 -0.00007 0.00029 -0.00034 -0.00005 2.76560 R32 2.69101 -0.00031 0.00188 -0.00147 0.00042 2.69142 R33 2.65339 0.00024 -0.00130 0.00102 -0.00028 2.65311 R34 2.65171 0.00041 -0.00200 0.00166 -0.00033 2.65137 R35 2.61460 -0.00023 0.00071 -0.00073 -0.00002 2.61458 R36 2.05137 -0.00008 0.00066 -0.00049 0.00017 2.05154 R37 2.65362 0.00037 -0.00169 0.00143 -0.00026 2.65336 R38 2.04972 0.00002 0.00011 -0.00001 0.00010 2.04982 R39 2.65144 0.00020 -0.00110 0.00087 -0.00023 2.65121 R40 2.61735 -0.00025 0.00084 -0.00083 0.00002 2.61737 R41 2.04986 0.00007 -0.00017 0.00024 0.00006 2.04992 R42 2.04943 0.00001 0.00013 -0.00007 0.00007 2.04950 R43 2.63771 0.00008 -0.00069 0.00044 -0.00024 2.63747 R44 2.63831 -0.00006 0.00008 -0.00024 -0.00016 2.63815 R45 2.61982 0.00013 -0.00027 0.00031 0.00004 2.61986 R46 2.04558 0.00004 -0.00029 0.00016 -0.00013 2.04545 R47 2.61972 0.00018 -0.00066 0.00049 -0.00017 2.61954 R48 2.62875 -0.00017 0.00069 -0.00052 0.00017 2.62892 R49 2.04781 0.00003 -0.00016 0.00010 -0.00006 2.04775 R50 2.61817 -0.00001 -0.00035 0.00011 -0.00024 2.61794 R51 2.04847 -0.00004 0.00033 -0.00023 0.00010 2.04857 A1 1.55965 0.00013 -0.00110 0.00134 0.00025 1.55990 A2 1.85659 -0.00011 0.00448 -0.00380 0.00068 1.85727 A3 1.91463 -0.00012 0.00191 -0.00183 0.00006 1.91470 A4 2.11343 0.00009 0.00396 0.00060 0.00454 2.11797 A5 2.25220 0.00003 -0.00532 0.00109 -0.00426 2.24795 A6 1.77568 0.00031 -0.00414 0.00400 -0.00014 1.77554 A7 1.77883 0.00024 -0.00278 0.00283 0.00005 1.77888 A8 1.95451 -0.00012 0.00054 -0.00044 0.00011 1.95461 A9 2.02281 -0.00034 0.00441 -0.00440 0.00001 2.02282 A10 2.11376 0.00015 -0.00244 0.00222 -0.00023 2.11353 A11 2.14658 0.00019 -0.00195 0.00217 0.00021 2.14680 A12 1.93278 -0.00008 0.00061 -0.00059 0.00002 1.93281 A13 2.14093 -0.00012 0.00100 -0.00122 -0.00023 2.14070 A14 2.20934 0.00021 -0.00156 0.00178 0.00021 2.20955 A15 1.96207 0.00004 0.00402 -0.00097 0.00306 1.96512 A16 1.89192 -0.00003 -0.00511 0.00066 -0.00445 1.88747 A17 1.86808 0.00012 0.00229 0.00120 0.00350 1.87158 A18 1.93417 0.00003 -0.00009 0.00016 0.00008 1.93425 A19 1.91147 -0.00011 -0.00372 0.00081 -0.00293 1.90854 A20 1.89382 -0.00005 0.00269 -0.00188 0.00081 1.89463 A21 1.91178 0.00018 -0.00270 0.00205 -0.00066 1.91112 A22 1.92968 -0.00012 -0.00026 0.00097 0.00070 1.93038 A23 1.86588 -0.00009 0.00105 -0.00139 -0.00033 1.86555 A24 1.90719 -0.00005 -0.00236 0.00106 -0.00131 1.90588 A25 1.91874 -0.00009 0.00467 -0.00177 0.00290 1.92164 A26 1.93026 0.00017 -0.00028 -0.00096 -0.00124 1.92902 A27 1.93989 -0.00016 0.00150 -0.00106 0.00042 1.94031 A28 1.93058 -0.00011 -0.00422 0.00390 -0.00033 1.93025 A29 1.88023 0.00015 -0.00029 -0.00065 -0.00095 1.87928 A30 1.91998 0.00028 -0.00325 0.00239 -0.00088 1.91910 A31 1.90423 -0.00006 0.00309 -0.00246 0.00064 1.90486 A32 1.88758 -0.00009 0.00346 -0.00232 0.00114 1.88873 A33 1.92498 -0.00003 -0.00049 0.00008 -0.00042 1.92456 A34 1.93295 -0.00006 0.00103 -0.00093 0.00010 1.93305 A35 1.93208 0.00005 0.00011 0.00030 0.00041 1.93248 A36 1.89340 0.00004 -0.00053 0.00030 -0.00023 1.89317 A37 1.89101 0.00001 -0.00094 0.00062 -0.00033 1.89068 A38 1.88822 0.00000 0.00081 -0.00035 0.00046 1.88868 A39 1.98742 -0.00010 0.00129 -0.00115 0.00013 1.98755 A40 2.13866 0.00002 0.00467 -0.00132 0.00333 2.14199 A41 2.15702 0.00008 -0.00585 0.00245 -0.00342 2.15361 A42 1.93292 -0.00020 0.00117 -0.00141 -0.00024 1.93269 A43 2.10126 0.00011 -0.00103 0.00070 -0.00033 2.10093 A44 2.24888 0.00009 -0.00010 0.00068 0.00058 2.24945 A45 1.99025 0.00028 -0.00190 0.00165 -0.00025 1.98999 A46 2.08959 -0.00020 0.00034 -0.00049 -0.00015 2.08944 A47 2.20331 -0.00008 0.00156 -0.00117 0.00040 2.20371 A48 2.11565 -0.00006 0.00128 -0.00101 0.00028 2.11593 A49 2.09758 -0.00013 0.00013 -0.00028 -0.00014 2.09743 A50 2.06995 0.00019 -0.00142 0.00128 -0.00014 2.06982 A51 2.11165 -0.00012 0.00079 -0.00075 0.00004 2.11168 A52 2.09673 0.00010 -0.00081 0.00091 0.00010 2.09683 A53 2.07476 0.00002 0.00002 -0.00016 -0.00014 2.07462 A54 2.09272 -0.00012 0.00138 -0.00105 0.00032 2.09304 A55 2.10032 -0.00004 0.00093 -0.00083 0.00010 2.10043 A56 2.09013 0.00016 -0.00231 0.00189 -0.00042 2.08971 A57 2.09692 -0.00008 0.00128 -0.00085 0.00043 2.09735 A58 2.09823 -0.00020 0.00160 -0.00145 0.00014 2.09838 A59 2.08803 0.00028 -0.00288 0.00230 -0.00057 2.08745 A60 2.09316 -0.00018 0.00207 -0.00164 0.00043 2.09360 A61 2.09011 0.00016 -0.00230 0.00186 -0.00044 2.08967 A62 2.09992 0.00002 0.00023 -0.00023 0.00000 2.09992 A63 2.11085 -0.00004 0.00006 -0.00014 -0.00008 2.11077 A64 2.08071 0.00007 -0.00117 0.00110 -0.00007 2.08064 A65 2.09160 -0.00002 0.00112 -0.00096 0.00015 2.09175 A66 2.10443 0.00000 -0.00113 0.00085 -0.00028 2.10415 A67 2.13597 0.00011 0.00024 -0.00008 0.00016 2.13613 A68 2.04237 -0.00012 0.00087 -0.00071 0.00016 2.04252 A69 2.09247 0.00007 -0.00064 0.00041 -0.00023 2.09224 A70 2.08988 -0.00005 0.00002 -0.00011 -0.00009 2.08979 A71 2.10083 -0.00002 0.00063 -0.00030 0.00033 2.10116 A72 2.06885 0.00006 0.00008 -0.00003 0.00005 2.06890 A73 2.07471 0.00008 -0.00070 0.00046 -0.00025 2.07446 A74 2.13962 -0.00014 0.00063 -0.00043 0.00020 2.13982 A75 2.06126 0.00008 -0.00038 0.00026 -0.00012 2.06114 A76 2.10203 -0.00007 0.00008 -0.00005 0.00003 2.10206 A77 2.11990 -0.00000 0.00030 -0.00021 0.00009 2.11999 A78 2.08144 -0.00004 0.00020 -0.00027 -0.00006 2.08137 A79 2.11953 0.00001 0.00030 -0.00016 0.00014 2.11967 A80 2.08221 0.00002 -0.00050 0.00043 -0.00007 2.08214 A81 2.08002 -0.00005 0.00041 -0.00065 -0.00024 2.07979 A82 2.05385 -0.00010 0.00026 -0.00013 0.00012 2.05397 A83 2.14921 0.00015 -0.00068 0.00074 0.00006 2.14927 A84 3.14460 -0.00029 0.00590 -0.01252 -0.00662 3.13798 A85 3.14368 -0.00012 -0.00405 0.00169 -0.00236 3.14132 D1 0.00203 -0.00008 -0.00367 0.00241 -0.00126 0.00077 D2 3.13063 0.00001 0.00105 0.00106 0.00213 3.13276 D3 0.00232 0.00009 0.00311 -0.00164 0.00148 0.00380 D4 -3.12361 0.00005 0.00039 0.00021 0.00061 -3.12301 D5 1.25516 -0.00007 0.02277 -0.00579 0.01699 1.27215 D6 -0.84756 -0.00005 0.02762 -0.00903 0.01859 -0.82897 D7 -2.94972 -0.00013 0.02748 -0.00758 0.01990 -2.92982 D8 0.00676 0.00001 -0.00007 -0.00126 -0.00134 0.00543 D9 3.07343 -0.00002 0.00594 -0.00303 0.00300 3.07643 D10 -0.00851 -0.00001 0.00084 0.00042 0.00127 -0.00724 D11 -3.13384 0.00002 -0.00089 0.00219 0.00128 -3.13256 D12 -3.06748 0.00002 -0.00646 0.00241 -0.00400 -3.07148 D13 0.09038 0.00005 -0.00820 0.00418 -0.00399 0.08639 D14 -1.52310 0.00020 0.03133 0.00196 0.03327 -1.48983 D15 2.61596 0.00015 0.03237 0.00193 0.03430 2.65026 D16 0.57639 0.00016 0.03061 0.00317 0.03379 0.61018 D17 1.52763 0.00016 0.03917 -0.00033 0.03883 1.56646 D18 -0.61649 0.00011 0.04021 -0.00035 0.03986 -0.57663 D19 -2.65606 0.00012 0.03845 0.00089 0.03935 -2.61671 D20 -0.00315 -0.00000 -0.00076 0.00179 0.00104 -0.00211 D21 3.13011 -0.00001 0.00114 -0.00064 0.00050 3.13061 D22 -0.00168 -0.00001 0.00126 -0.00157 -0.00032 -0.00200 D23 -3.13477 0.00000 -0.00067 0.00090 0.00023 -3.13454 D24 0.00602 0.00001 -0.00122 0.00064 -0.00058 0.00544 D25 3.13056 -0.00003 0.00063 -0.00125 -0.00060 3.12996 D26 -0.00580 0.00004 0.00313 -0.00246 0.00067 -0.00513 D27 -3.13424 -0.00005 -0.00176 -0.00107 -0.00281 -3.13706 D28 0.00771 0.00004 -0.00067 0.00118 0.00051 0.00823 D29 3.14004 0.00002 0.00000 0.00031 0.00032 3.14035 D30 1.04875 0.00004 0.03409 0.00009 0.03417 1.08292 D31 -3.11807 -0.00003 0.03057 0.00323 0.03380 -3.08427 D32 -0.99662 0.00009 0.03167 0.00160 0.03327 -0.96336 D33 -3.11425 0.00005 0.03026 0.00037 0.03062 -3.08363 D34 -0.99789 -0.00002 0.02674 0.00351 0.03025 -0.96764 D35 1.12356 0.00010 0.02784 0.00188 0.02972 1.15327 D36 -1.02548 -0.00006 0.03115 -0.00134 0.02981 -0.99567 D37 1.09088 -0.00013 0.02763 0.00179 0.02943 1.12032 D38 -3.07086 -0.00001 0.02873 0.00016 0.02890 -3.04196 D39 -1.02120 0.00001 0.00612 -0.00050 0.00561 -1.01559 D40 1.11698 0.00017 0.00002 0.00453 0.00455 1.12154 D41 -3.10648 0.00008 0.00165 0.00353 0.00518 -3.10130 D42 -3.12667 -0.00011 0.01116 -0.00433 0.00683 -3.11984 D43 -0.98848 0.00006 0.00506 0.00070 0.00577 -0.98271 D44 1.07124 -0.00003 0.00669 -0.00030 0.00640 1.07764 D45 1.04205 -0.00007 0.00708 -0.00221 0.00486 1.04691 D46 -3.10295 0.00009 0.00098 0.00282 0.00380 -3.09915 D47 -1.04323 0.00001 0.00261 0.00182 0.00443 -1.03880 D48 -0.01828 0.00001 0.01481 0.00113 0.01594 -0.00235 D49 -3.12783 0.00004 0.01557 -0.00102 0.01455 -3.11328 D50 2.05551 0.00012 0.01473 0.00181 0.01654 2.07205 D51 -1.05404 0.00015 0.01549 -0.00034 0.01516 -1.03888 D52 -2.12007 0.00012 0.01465 0.00135 0.01600 -2.10407 D53 1.05357 0.00014 0.01541 -0.00079 0.01462 1.06819 D54 1.01600 -0.00002 -0.00780 0.00558 -0.00222 1.01377 D55 3.11219 -0.00003 -0.00812 0.00540 -0.00272 3.10947 D56 -1.07665 -0.00004 -0.00636 0.00456 -0.00181 -1.07846 D57 -1.12831 0.00004 -0.00117 -0.00031 -0.00148 -1.12978 D58 0.96788 0.00003 -0.00148 -0.00049 -0.00197 0.96591 D59 3.06223 0.00002 0.00027 -0.00133 -0.00106 3.06117 D60 3.08690 0.00002 -0.00532 0.00258 -0.00273 3.08416 D61 -1.10010 0.00001 -0.00563 0.00241 -0.00323 -1.10333 D62 0.99425 0.00000 -0.00388 0.00156 -0.00231 0.99193 D63 2.29884 -0.00003 -0.02440 -0.00177 -0.02618 2.27266 D64 -0.85702 0.00007 -0.01914 -0.00327 -0.02243 -0.87944 D65 -1.83458 -0.00012 -0.02767 0.00119 -0.02647 -1.86105 D66 1.29275 -0.00002 -0.02241 -0.00032 -0.02272 1.27003 D67 0.24362 -0.00009 -0.02373 -0.00180 -0.02552 0.21809 D68 -2.91224 0.00001 -0.01846 -0.00331 -0.02177 -2.93401 D69 -0.00609 -0.00010 -0.00209 0.00064 -0.00145 -0.00754 D70 -3.13770 -0.00007 -0.00281 0.00157 -0.00124 -3.13894 D71 3.11816 -0.00004 0.00091 -0.00141 -0.00050 3.11767 D72 -0.01345 -0.00002 0.00020 -0.00048 -0.00028 -0.01373 D73 3.00813 -0.00001 0.00441 -0.00138 0.00303 3.01116 D74 -0.13603 0.00000 0.00478 -0.00149 0.00329 -0.13274 D75 -0.14396 -0.00003 0.00514 -0.00234 0.00280 -0.14116 D76 2.99507 -0.00002 0.00552 -0.00246 0.00306 2.99812 D77 3.13477 0.00001 0.00011 0.00002 0.00013 3.13489 D78 -0.01767 0.00001 -0.00103 0.00080 -0.00023 -0.01791 D79 -0.00430 -0.00000 -0.00026 0.00014 -0.00012 -0.00442 D80 3.12645 -0.00000 -0.00140 0.00091 -0.00049 3.12596 D81 -3.13570 -0.00001 0.00020 -0.00033 -0.00013 -3.13583 D82 -0.00148 -0.00000 0.00049 -0.00040 0.00009 -0.00139 D83 0.00339 -0.00000 0.00056 -0.00045 0.00012 0.00351 D84 3.13761 0.00001 0.00085 -0.00052 0.00034 3.13795 D85 0.00230 0.00000 -0.00035 0.00029 -0.00006 0.00224 D86 3.13899 0.00001 -0.00027 0.00038 0.00011 3.13910 D87 -3.12859 0.00000 0.00078 -0.00048 0.00030 -3.12829 D88 0.00811 0.00000 0.00086 -0.00040 0.00047 0.00857 D89 3.14053 0.00001 0.00056 -0.00013 0.00043 3.14097 D90 0.00068 0.00000 0.00068 -0.00043 0.00025 0.00093 D91 0.00381 0.00000 0.00047 -0.00020 0.00026 0.00408 D92 -3.13604 -0.00000 0.00058 -0.00050 0.00008 -3.13596 D93 -3.14142 -0.00001 -0.00026 -0.00018 -0.00044 3.14132 D94 0.00242 -0.00001 -0.00064 0.00017 -0.00046 0.00196 D95 -0.00157 -0.00001 -0.00038 0.00012 -0.00026 -0.00183 D96 -3.14091 -0.00000 -0.00075 0.00047 -0.00028 -3.14119 D97 -0.00050 0.00001 -0.00025 0.00032 0.00007 -0.00043 D98 -3.13468 -0.00000 -0.00053 0.00038 -0.00015 -3.13482 D99 3.13883 0.00000 0.00012 -0.00003 0.00010 3.13892 D100 0.00465 -0.00001 -0.00016 0.00003 -0.00012 0.00453 D101 -3.11254 -0.00001 -0.00320 -0.00063 -0.00384 -3.11638 D102 0.02483 0.00001 -0.00263 0.00012 -0.00251 0.02232 D103 -0.00133 -0.00003 -0.00393 0.00141 -0.00253 -0.00386 D104 3.13604 -0.00001 -0.00336 0.00216 -0.00119 3.13485 D105 -0.01274 0.00015 0.00502 0.00280 0.00781 -0.00492 D106 3.11296 -0.00001 0.00439 -0.00042 0.00398 3.11694 D107 -3.12336 0.00017 0.00578 0.00070 0.00648 -3.11688 D108 0.00234 0.00001 0.00516 -0.00252 0.00265 0.00499 D109 3.14071 0.00001 0.00183 -0.00084 0.00099 -3.14149 D110 -0.00021 0.00003 0.00022 0.00046 0.00068 0.00047 D111 0.00336 -0.00001 0.00124 -0.00160 -0.00035 0.00301 D112 -3.13755 0.00001 -0.00037 -0.00029 -0.00066 -3.13822 D113 -3.14007 0.00002 0.00093 -0.00002 0.00090 -3.13917 D114 0.00030 -0.00000 -0.00075 0.00056 -0.00019 0.00011 D115 0.00084 0.00000 0.00255 -0.00133 0.00122 0.00206 D116 3.14122 -0.00002 0.00087 -0.00075 0.00012 3.14134 D117 0.00011 -0.00003 -0.00142 0.00027 -0.00115 -0.00103 D118 3.13854 -0.00005 -0.00206 0.00003 -0.00203 3.13651 D119 -3.14025 -0.00000 0.00028 -0.00032 -0.00004 -3.14029 D120 -0.00182 -0.00003 -0.00036 -0.00056 -0.00092 -0.00275 D121 3.12417 -0.00014 -0.00311 -0.00148 -0.00459 3.11958 D122 -0.00175 0.00002 -0.00250 0.00169 -0.00081 -0.00256 D123 -0.01432 -0.00011 -0.00249 -0.00124 -0.00373 -0.01805 D124 -3.14025 0.00005 -0.00188 0.00193 0.00006 -3.14019 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.236323 0.000006 NO RMS Displacement 0.044010 0.000004 NO Predicted change in Energy=-3.770687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899726 8.117983 6.745370 2 9 0 -1.920867 10.860980 2.907315 3 9 0 2.389286 9.395753 -0.049481 4 8 0 1.153608 8.393370 4.470113 5 7 0 1.102284 11.265977 4.986182 6 7 0 2.282973 11.037167 5.618874 7 7 0 2.448857 12.828940 4.224902 8 7 0 -0.468554 7.329271 6.519533 9 7 0 3.606638 3.990975 12.046687 10 6 0 3.045669 12.003144 5.124179 11 6 0 1.225712 12.327303 4.162824 12 6 0 -0.030675 10.383927 5.164611 13 6 0 0.004919 9.168124 4.205679 14 6 0 -1.289420 8.317913 4.406177 15 6 0 -1.286644 7.086136 3.500789 16 6 0 -1.428883 7.899258 5.839691 17 6 0 -2.148384 7.395618 8.104154 18 6 0 -0.852665 7.038929 7.811753 19 6 0 2.848624 4.511072 11.324399 20 6 0 0.094600 6.395234 8.722877 21 6 0 -0.205124 6.225503 10.083933 22 6 0 0.690897 5.609170 10.939248 23 6 0 1.922037 5.145593 10.448456 24 6 0 2.234283 5.312956 9.090962 25 6 0 1.328848 5.930529 8.244107 26 6 0 0.113632 9.641576 2.765904 27 6 0 1.214698 9.288807 1.984141 28 6 0 1.314163 9.753326 0.681701 29 6 0 0.353690 10.569205 0.104302 30 6 0 -0.747394 10.930720 0.873891 31 6 0 -0.845197 10.466903 2.175625 32 1 0 4.075185 12.116780 5.435509 33 1 0 0.406134 12.697933 3.561126 34 1 0 0.988608 7.935478 5.314993 35 1 0 -2.145210 8.949956 4.149555 36 1 0 -2.697114 7.262406 9.025288 37 1 0 -1.146707 6.588598 10.484147 38 1 0 0.449525 5.485570 11.989523 39 1 0 3.184691 4.955254 8.709513 40 1 0 1.569343 6.053368 7.193718 41 1 0 1.987764 8.655650 2.400174 42 1 0 0.467027 10.912401 -0.917272 43 1 0 -1.528349 11.570220 0.478517 44 1 0 -0.942611 10.967555 5.018158 45 1 0 -0.006235 10.030612 6.198282 46 1 0 -0.406501 6.470600 3.701775 47 1 0 -2.179249 6.479400 3.669827 48 1 0 -1.267544 7.379863 2.448228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817973 0.000000 3 F 8.704961 5.428346 0.000000 4 O 4.656409 4.240734 4.791493 0.000000 5 N 5.387086 3.691226 5.523768 2.919046 0.000000 6 N 6.054007 5.005583 5.902185 3.095929 1.358925 7 N 7.559975 4.970250 5.482761 4.627318 2.199014 8 N 2.565866 5.256453 7.455840 2.822028 4.507366 9 N 9.352483 12.699544 13.304543 9.099611 10.442614 10 C 7.284947 5.557472 5.830616 4.127731 2.083075 11 C 6.434839 3.691525 5.262262 3.946574 1.348913 12 C 3.983059 2.982581 5.832619 2.418092 1.446874 13 C 3.998723 2.874050 4.882971 1.410551 2.492866 14 C 2.846907 3.018692 5.877713 2.445029 3.840278 15 C 3.767499 3.873487 5.608138 2.933135 5.038297 16 C 1.741113 4.196746 7.176368 2.964650 4.297683 17 C 1.712490 6.250411 9.543204 5.010480 5.938709 18 C 2.547938 6.308933 8.824050 4.126281 5.447348 19 C 8.186627 11.572238 12.386939 8.057702 9.426104 20 C 3.980501 7.604326 9.551072 4.816643 6.221130 21 C 4.689175 8.714085 10.930120 6.169342 7.287164 22 C 6.064267 9.945590 11.746272 7.058015 8.222389 23 C 6.767374 10.212853 11.335293 6.846833 8.244242 24 C 6.303017 9.288882 10.012041 5.657655 7.319091 25 C 4.991193 7.959356 9.050741 4.509914 6.255590 26 C 5.218986 2.376158 3.628418 2.354548 2.923310 27 C 6.400673 3.627084 2.350896 2.643028 3.596400 28 C 7.563021 4.079911 1.348471 4.028315 4.567446 29 C 7.790827 3.621549 2.354632 4.943120 4.987849 30 C 6.856988 2.348768 3.612132 4.794242 4.521575 31 C 5.533632 1.359313 4.069439 3.682314 3.511472 32 H 8.145889 6.627325 6.350698 4.830258 3.124725 33 H 6.484139 3.035918 5.279561 4.462537 2.136799 34 H 4.147099 4.777083 5.733401 0.975045 3.348621 35 H 2.828379 2.290306 6.196151 3.360765 4.075550 36 H 2.443582 7.140161 10.619514 6.070977 6.839473 37 H 4.403470 8.732752 11.460396 6.687096 7.560651 38 H 6.756347 10.816667 12.805851 8.092747 9.104174 39 H 7.133081 9.726758 9.852445 5.823955 7.617403 40 H 4.943302 7.325841 8.019213 3.614758 5.680022 41 H 6.561811 4.516421 2.590325 2.247055 3.779592 42 H 8.823824 4.509118 2.597761 5.986721 5.948053 43 H 7.285057 2.560498 4.511647 5.763515 5.227986 44 H 3.864404 2.328948 6.265226 3.364657 2.066803 45 H 3.511374 3.896895 6.721318 2.648087 2.055268 46 H 4.265386 4.711678 5.517686 2.592552 5.188619 47 H 3.558512 4.454934 6.573422 3.925771 5.950846 48 H 4.655563 3.571522 4.865672 3.313184 5.211446 6 7 8 9 10 6 N 0.000000 7 N 2.276208 0.000000 8 N 4.704315 6.634982 0.000000 9 N 9.629003 11.858769 7.635499 0.000000 10 C 1.326477 1.358978 6.011811 10.603333 0.000000 11 C 2.214121 1.323472 5.779701 11.718297 2.083633 12 C 2.446639 3.606829 3.370234 10.072878 3.476692 13 C 3.268022 4.401678 2.993239 10.062637 4.257598 14 C 4.650480 5.861479 2.473360 10.053416 5.734932 15 C 5.730541 6.888984 3.137069 10.322626 6.751392 16 C 4.865502 6.476587 1.307403 8.897076 6.113547 17 C 6.250953 8.105813 2.310249 7.762438 7.555642 18 C 5.534153 7.569001 1.379011 6.863679 6.860284 19 C 8.686939 10.943016 6.483260 1.169096 9.726907 20 C 5.997613 8.195541 2.458515 5.400239 7.287530 21 C 7.019935 9.218310 3.740674 4.834775 8.279369 22 C 7.765580 10.014886 4.882310 3.513762 8.957839 23 C 7.626649 9.901716 5.091150 2.593331 8.754226 24 C 6.695100 8.956260 4.240649 3.516718 7.819996 25 C 5.820649 8.062041 2.856797 4.838369 7.039750 26 C 3.846186 4.212034 4.446957 11.413296 4.442443 27 C 4.172440 4.367688 5.219473 11.620811 4.536510 28 C 5.192544 4.827132 6.567679 12.946932 5.272135 29 C 5.861026 5.145432 7.233841 14.016967 5.873849 30 C 5.631102 5.004850 6.702347 13.854567 5.796754 31 C 4.686855 4.541976 5.371791 12.617225 5.117894 32 H 2.100289 2.148880 6.688866 10.485988 1.081547 33 H 3.242683 2.151855 6.191913 12.572156 3.145315 34 H 3.374641 5.221743 1.985378 8.229756 4.562216 35 H 5.111178 6.013122 3.324844 10.956274 6.100579 36 H 7.117145 8.972794 3.354066 7.718057 8.406712 37 H 7.431241 9.541912 4.089822 5.637682 8.696124 38 H 8.646787 10.872523 5.844903 3.493486 9.815890 39 H 6.881483 9.091100 4.876286 3.499230 7.908647 40 H 5.275193 7.449550 2.497094 5.652906 6.470113 41 H 4.014823 4.578055 4.976133 10.836751 4.443544 42 H 6.784868 5.834614 8.307840 15.027560 6.658697 43 H 6.421338 5.606955 7.456721 14.752478 6.533853 44 H 3.281783 3.949186 3.964337 10.898100 4.121900 45 H 2.566971 4.213354 2.759381 9.150624 3.789287 46 H 5.635785 6.989650 2.946342 9.586000 6.674560 47 H 6.669592 7.876810 3.430683 10.480484 7.741231 48 H 6.002919 6.830859 4.149274 11.285949 6.865802 11 12 13 14 15 11 C 0.000000 12 C 2.521665 0.000000 13 C 3.387120 1.548868 0.000000 14 C 4.739231 2.535365 1.561529 0.000000 15 C 5.849791 3.901434 2.549447 1.528729 0.000000 16 C 5.428290 2.929898 2.517102 1.499895 2.480295 17 C 7.158220 4.696339 4.793391 3.906850 4.693543 18 C 6.752868 4.344196 4.274656 3.663946 4.333010 19 C 10.724527 8.984642 8.969447 8.915002 9.216305 20 C 7.567228 5.346647 5.301136 4.924034 5.445676 21 C 8.621994 6.443808 6.577006 6.147421 6.726675 22 C 9.557157 7.527643 7.647069 7.344383 7.837268 23 C 9.569273 7.692350 7.669965 7.542295 7.895025 24 C 8.631618 6.801546 6.610475 6.587371 6.840404 25 C 7.588559 5.582505 5.342631 5.223470 5.538528 26 C 3.225094 2.515095 1.519516 2.532022 3.005180 27 C 3.738882 3.586869 2.532462 3.616559 3.661788 28 C 4.330288 4.722576 3.804603 4.765583 4.671762 29 C 4.508096 5.078267 4.348099 5.125842 5.134062 30 C 4.081748 4.384397 3.843635 4.426917 4.687452 31 C 3.420337 3.099091 2.555513 3.129035 3.657940 32 H 3.127866 4.464779 5.174372 6.653564 7.602614 33 H 1.082180 2.848963 3.610536 4.772168 5.861860 34 H 4.546630 2.656400 1.928118 2.482261 3.031418 35 H 4.771766 2.749157 2.161897 1.094399 2.152175 36 H 8.042718 5.635479 5.844774 4.942862 5.704436 37 H 8.861164 6.629292 6.884719 6.320808 7.002457 38 H 10.424442 8.414507 8.622476 8.279688 8.811055 39 H 8.880151 7.237085 6.938569 7.060017 7.187788 40 H 6.976150 5.042924 4.591024 4.590324 4.781318 41 H 4.143512 3.834468 2.730229 3.857208 3.794269 42 H 5.327750 6.125054 5.431452 6.177021 6.102043 43 H 4.661774 5.060612 4.691771 5.105007 5.412907 44 H 2.698543 1.092565 2.189951 2.741423 4.181648 45 H 3.306898 1.092660 2.171284 2.791333 4.193550 46 H 6.097348 4.194671 2.774855 2.165247 1.092672 47 H 6.784893 4.700647 3.505277 2.171207 1.092449 48 H 5.799424 4.234735 2.811703 2.171171 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.428811 0.000000 18 C 2.227380 1.375358 0.000000 19 C 7.736854 6.607623 5.694585 0.000000 20 C 3.591080 2.532699 1.463490 4.231150 0.000000 21 C 4.723625 3.010806 2.498755 3.715295 1.403964 22 C 5.978583 4.392114 3.769353 2.451520 2.426059 23 C 6.328669 5.208329 4.270351 1.424239 2.806911 24 C 5.538818 4.951670 3.760932 2.451260 2.425913 25 C 4.154780 3.775872 2.484850 3.716555 1.403047 26 C 3.855281 6.217552 5.759175 10.346502 6.784146 27 C 4.876949 7.235263 6.580045 10.617763 7.418757 28 C 6.129171 8.522959 7.930998 11.962560 8.799127 29 C 6.572737 8.962681 8.562882 12.992932 9.579614 30 C 5.857760 8.169236 7.955567 12.781094 9.104184 31 C 4.512081 6.802834 6.596742 11.524597 7.767125 32 H 6.945907 8.254929 7.464236 9.696921 7.706358 33 H 5.620181 7.434999 7.188653 11.543781 8.152592 34 H 2.474042 4.232208 3.229225 7.162344 3.845163 35 H 2.115100 4.249097 4.328323 9.804104 5.697247 36 H 3.487409 1.080435 2.219144 6.603860 2.938896 37 H 4.834090 2.705366 2.725976 4.580918 2.163400 38 H 6.868387 5.049109 4.643532 2.673521 3.409462 39 H 6.179653 5.896060 4.631190 2.673550 3.409162 40 H 3.772276 4.056109 2.686899 4.591053 2.151759 41 H 4.906718 7.157568 6.321946 9.877267 6.976398 42 H 7.637411 10.029669 9.640604 14.018115 10.652511 43 H 6.498311 8.715623 8.646704 13.660990 9.868329 44 H 3.213382 4.871960 4.821448 9.789195 5.975524 45 H 2.587505 3.894142 3.502841 8.055596 4.427158 46 H 2.767132 4.823977 4.173006 8.517042 5.046608 47 H 2.699511 4.528097 4.385026 9.367300 5.541732 48 H 3.434796 5.724127 5.390339 10.196040 6.495857 21 22 23 24 25 21 C 0.000000 22 C 1.383576 0.000000 23 C 2.413276 1.404096 0.000000 24 C 2.787371 2.426096 1.402960 0.000000 25 C 2.413512 2.788196 2.413950 1.385053 0.000000 26 C 8.082370 9.132200 9.083270 7.952388 6.727505 27 C 8.775327 9.695774 9.450459 8.206939 7.104804 28 C 10.156561 11.080603 10.816202 9.554014 8.473723 29 C 10.898306 11.921062 11.784601 10.579454 9.419378 30 C 10.356543 11.476017 11.500689 10.390858 9.145095 31 C 8.996694 10.136974 10.218300 9.157962 7.882363 32 H 8.639215 9.170253 8.852295 7.939980 7.328049 33 H 9.209397 10.235640 10.333011 9.405270 8.281272 34 H 5.204978 6.093650 5.916687 4.763115 3.565850 35 H 6.812005 8.081106 8.407843 7.538251 6.160468 36 H 2.899295 4.227889 5.276634 5.303144 4.311903 37 H 1.085627 2.131474 3.391272 3.872894 3.402823 38 H 2.146471 1.084719 2.158417 3.408344 3.872898 39 H 3.872133 3.408568 2.157417 1.084772 2.147537 40 H 3.395837 3.872722 3.397318 2.142403 1.084548 41 H 8.351917 9.158531 8.780641 7.483383 6.481667 42 H 11.976866 12.990436 12.827818 11.603522 10.463873 43 H 11.071628 12.242796 12.352355 11.290924 10.013695 44 H 6.978039 8.151070 8.461063 7.658648 6.398274 45 H 5.442122 6.520115 6.756154 5.970243 4.772686 46 H 6.390037 7.370710 7.259163 6.112055 4.892432 47 H 6.715832 7.863811 8.034265 7.087211 5.790686 48 H 7.795209 8.892034 8.897699 7.788505 6.514141 26 27 28 29 30 26 C 0.000000 27 C 1.395688 0.000000 28 C 2.407834 1.386370 0.000000 29 C 2.828825 2.431985 1.386203 0.000000 30 C 2.446011 2.788967 2.381850 1.391167 0.000000 31 C 1.396047 2.380702 2.720999 2.395449 1.385352 32 H 5.380272 5.300167 5.983967 6.683285 6.743320 33 H 3.171632 3.842239 4.217383 4.060033 3.416855 34 H 3.189704 3.602387 4.987781 5.872900 5.631036 35 H 2.737736 4.011585 4.963736 5.023001 4.075204 36 H 7.262275 8.305801 9.586995 9.991313 9.148946 37 H 8.395261 9.225912 10.590530 11.217736 10.553221 38 H 10.122270 10.731159 12.117268 12.927143 12.435415 39 H 8.168201 8.239610 9.537617 10.657423 10.609639 40 H 5.882165 6.142762 7.494076 8.492963 8.312403 41 H 2.148994 1.082406 2.147506 3.406306 3.871249 42 H 3.912246 3.407824 2.148909 1.083624 2.164121 43 H 3.412903 3.872474 3.379684 2.164287 1.084054 44 H 2.818957 4.083802 5.037087 5.097554 4.149025 45 H 3.456434 4.449712 5.679173 6.128314 5.450564 46 H 3.346862 3.677069 4.780985 5.506202 5.292051 47 H 4.009207 4.717327 5.643706 5.987926 5.448093 48 H 2.669066 3.165591 3.926723 4.277183 3.918887 31 32 33 34 35 31 C 0.000000 32 H 6.128548 0.000000 33 H 2.909113 4.160888 0.000000 34 H 4.430191 5.198536 5.108455 0.000000 35 H 2.808481 7.097589 4.571973 3.494027 0.000000 36 H 7.785647 9.072789 8.308561 5.272937 5.188950 37 H 9.174077 9.127853 9.362879 5.752721 6.833745 38 H 11.081633 10.003672 11.093148 7.130358 8.955429 39 H 9.450395 7.924616 9.704398 5.022676 8.072094 40 H 7.105671 6.792313 7.661529 2.721984 5.608480 41 H 3.369974 5.054702 4.493263 3.164353 4.497601 42 H 3.389160 7.404537 4.821606 6.926417 6.028906 43 H 2.136394 7.501340 3.810044 6.552704 4.552232 44 H 2.887929 5.164609 2.633679 3.607106 2.504280 45 H 4.132309 4.646710 3.773492 2.481834 3.152826 46 H 4.300236 7.414223 6.281706 2.587406 3.061180 47 H 4.462345 8.603235 6.735442 3.855134 2.516932 48 H 3.127700 7.739960 5.685210 3.690159 2.475885 36 37 38 39 40 36 H 0.000000 37 H 2.232946 0.000000 38 H 4.673882 2.455765 0.000000 39 H 6.326001 4.957635 4.303584 0.000000 40 H 4.797820 4.300037 4.957432 2.472415 0.000000 41 H 8.232943 8.913373 10.216222 7.411701 5.470376 42 H 11.053902 12.300071 14.001291 11.642520 9.519110 43 H 9.642125 11.183686 13.169594 11.563728 9.226336 44 H 5.732670 7.006708 8.977201 8.173646 5.932303 45 H 4.784951 5.613980 7.375879 6.499811 4.392244 46 H 5.849245 6.823664 8.389865 6.345894 4.033821 47 H 5.437118 6.892969 8.781543 7.516203 5.162485 48 H 6.731656 8.075685 9.877904 8.056352 5.685701 41 42 43 44 45 41 H 0.000000 42 H 4.290806 0.000000 43 H 4.954850 2.522396 0.000000 44 H 4.559149 6.100774 4.616777 0.000000 45 H 4.504684 7.185586 6.115794 1.774079 0.000000 46 H 3.493009 6.467475 6.136290 4.716236 4.366514 47 H 4.869505 6.906211 6.043557 4.846732 4.870953 48 H 3.496708 5.178238 4.637550 4.425116 4.762381 46 47 48 46 H 0.000000 47 H 1.773058 0.000000 48 H 1.771873 1.770408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2379667 0.0704401 0.0647217 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.7441371064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-20963.chk" B after Tr= -0.034689 0.006707 -0.002955 Rot= 1.000000 -0.000058 -0.000202 0.000963 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1679 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1273 223. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28932495 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000217756 0.000061215 0.000336330 2 9 -0.000008646 0.000011988 0.000054260 3 9 -0.000101671 0.000043388 0.000115035 4 8 -0.000370641 -0.000738470 0.000191150 5 7 -0.000305614 0.000287537 0.000012661 6 7 0.000071601 -0.000030344 -0.000386831 7 7 0.000010757 -0.000028176 -0.000042298 8 7 0.000330650 -0.000033284 -0.000081341 9 7 0.000388050 -0.000244461 0.000176809 10 6 0.000480191 -0.000153487 0.000374881 11 6 -0.000217560 0.000247347 -0.000376835 12 6 -0.000198004 0.000378007 0.000510271 13 6 0.000734920 -0.000035104 0.000126742 14 6 -0.000823098 -0.000440516 -0.000232526 15 6 0.000050190 0.000087601 -0.000123657 16 6 0.000558438 -0.000119999 0.000054253 17 6 -0.000121876 0.000018597 0.000148017 18 6 -0.000285117 0.000257195 -0.000242803 19 6 -0.000790929 0.000507060 -0.000341242 20 6 -0.000218803 0.000070144 -0.000004881 21 6 -0.000211760 0.000068034 0.000491348 22 6 -0.000362391 0.000049092 0.000464207 23 6 0.000315475 -0.000119158 -0.000151249 24 6 0.000299690 -0.000042780 -0.000369179 25 6 0.000515420 -0.000243210 -0.000151615 26 6 -0.000057540 0.000337884 0.000152880 27 6 -0.000130049 0.000091774 -0.000101946 28 6 0.000492225 -0.000235393 -0.000320322 29 6 -0.000470728 0.000189624 0.000282556 30 6 -0.000005019 0.000118244 -0.000204155 31 6 0.000306655 -0.000336528 -0.000240983 32 1 -0.000025111 -0.000002949 0.000010810 33 1 -0.000085757 -0.000208745 0.000272707 34 1 0.000148433 0.000453394 -0.000177514 35 1 0.000054297 -0.000198852 0.000034461 36 1 -0.000026483 -0.000064890 0.000018205 37 1 0.000133535 -0.000086523 -0.000021591 38 1 -0.000124862 0.000058568 -0.000032580 39 1 0.000028574 0.000018251 -0.000117461 40 1 0.000044326 -0.000009557 0.000007435 41 1 0.000038144 -0.000040563 -0.000025429 42 1 0.000024776 -0.000004996 -0.000048047 43 1 0.000065875 -0.000020729 0.000012138 44 1 0.000272241 -0.000236533 0.000137433 45 1 -0.000293551 0.000156105 -0.000129366 46 1 -0.000008895 -0.000027679 0.000022010 47 1 0.000118997 0.000169334 -0.000020291 48 1 -0.000021600 0.000022545 -0.000062456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823098 RMS 0.000253425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570417 RMS 0.000157718 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= -3.47D-05 DEPred=-3.77D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 7.1352D-01 4.6102D-01 Trust test= 9.21D-01 RLast= 1.54D-01 DXMaxT set to 4.61D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00388 0.00439 0.00767 0.00799 Eigenvalues --- 0.01075 0.01238 0.01359 0.01539 0.01677 Eigenvalues --- 0.01707 0.01755 0.01816 0.01928 0.02048 Eigenvalues --- 0.02057 0.02074 0.02125 0.02134 0.02155 Eigenvalues --- 0.02173 0.02174 0.02195 0.02207 0.02209 Eigenvalues --- 0.02216 0.02221 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02264 0.02340 0.02435 0.02492 Eigenvalues --- 0.02557 0.03059 0.04104 0.04437 0.05018 Eigenvalues --- 0.05194 0.05404 0.05582 0.05614 0.05641 Eigenvalues --- 0.05910 0.07133 0.07886 0.09591 0.12545 Eigenvalues --- 0.15665 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16032 0.16086 0.16352 0.17912 Eigenvalues --- 0.18155 0.18993 0.20799 0.22014 0.22219 Eigenvalues --- 0.22394 0.22994 0.23331 0.23503 0.23708 Eigenvalues --- 0.23964 0.24493 0.24849 0.24951 0.24984 Eigenvalues --- 0.24998 0.25003 0.25203 0.25504 0.25935 Eigenvalues --- 0.26851 0.28869 0.29567 0.29818 0.30523 Eigenvalues --- 0.30882 0.32756 0.33783 0.34428 0.34464 Eigenvalues --- 0.34529 0.34588 0.34670 0.35149 0.35375 Eigenvalues --- 0.35392 0.35435 0.35463 0.35524 0.35603 Eigenvalues --- 0.35677 0.35926 0.36092 0.36404 0.36670 Eigenvalues --- 0.38563 0.38684 0.41445 0.42150 0.42273 Eigenvalues --- 0.43074 0.43208 0.44558 0.45164 0.46457 Eigenvalues --- 0.46678 0.46682 0.46923 0.47153 0.47372 Eigenvalues --- 0.47890 0.48178 0.49399 0.51139 0.51518 Eigenvalues --- 0.52002 0.53390 0.54490 0.56215 0.59546 Eigenvalues --- 0.62951 0.67150 1.23675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.36003322D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94668 0.64918 -0.00413 0.18763 -0.57122 RFO-DIIS coefs: -0.08879 0.00762 -0.12698 Iteration 1 RMS(Cart)= 0.03230382 RMS(Int)= 0.00037363 Iteration 2 RMS(Cart)= 0.00056225 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29023 0.00046 -0.00191 0.00117 -0.00074 3.28949 R2 3.23614 -0.00016 0.00112 -0.00082 0.00030 3.23643 R3 2.56873 0.00004 0.00102 -0.00045 0.00057 2.56930 R4 2.54824 -0.00015 -0.00100 0.00048 -0.00052 2.54772 R5 2.66556 -0.00002 -0.00060 0.00028 -0.00032 2.66524 R6 1.84257 -0.00039 0.00003 -0.00016 -0.00013 1.84244 R7 2.56800 0.00012 -0.00088 0.00065 -0.00023 2.56777 R8 2.54908 -0.00007 0.00084 -0.00060 0.00025 2.54932 R9 2.73420 0.00004 -0.00207 0.00120 -0.00087 2.73333 R10 2.50668 -0.00006 0.00033 -0.00008 0.00025 2.50692 R11 2.56810 0.00031 -0.00062 0.00052 -0.00011 2.56799 R12 2.50100 0.00028 -0.00168 0.00132 -0.00036 2.50064 R13 2.47063 -0.00010 -0.00007 0.00021 0.00014 2.47078 R14 2.60595 0.00001 -0.00070 0.00050 -0.00020 2.60575 R15 2.20927 0.00047 -0.00060 0.00047 -0.00014 2.20913 R16 2.04383 -0.00002 -0.00007 0.00011 0.00004 2.04387 R17 2.04502 -0.00016 0.00051 -0.00050 0.00001 2.04504 R18 2.92694 0.00055 -0.00228 0.00217 -0.00010 2.92683 R19 2.06465 -0.00037 0.00108 -0.00102 0.00006 2.06471 R20 2.06483 -0.00018 0.00114 -0.00086 0.00028 2.06511 R21 2.95086 0.00044 -0.00246 0.00289 0.00043 2.95129 R22 2.87147 0.00037 -0.00032 0.00054 0.00022 2.87169 R23 2.88888 -0.00010 0.00014 -0.00026 -0.00013 2.88875 R24 2.83439 0.00012 -0.00183 0.00172 -0.00011 2.83428 R25 2.06811 -0.00016 0.00103 -0.00085 0.00018 2.06829 R26 2.06485 0.00001 -0.00008 0.00006 -0.00002 2.06483 R27 2.06443 -0.00019 0.00057 -0.00061 -0.00004 2.06439 R28 2.06536 0.00007 -0.00026 0.00027 0.00002 2.06538 R29 2.59905 0.00003 0.00036 -0.00026 0.00010 2.59915 R30 2.04173 0.00004 -0.00008 0.00013 0.00004 2.04177 R31 2.76560 -0.00004 0.00015 -0.00021 -0.00006 2.76554 R32 2.69142 -0.00048 0.00155 -0.00140 0.00015 2.69157 R33 2.65311 0.00037 -0.00108 0.00098 -0.00010 2.65301 R34 2.65137 0.00057 -0.00155 0.00152 -0.00004 2.65134 R35 2.61458 -0.00023 0.00045 -0.00058 -0.00013 2.61445 R36 2.05154 -0.00015 0.00060 -0.00051 0.00009 2.05162 R37 2.65336 0.00049 -0.00129 0.00129 -0.00000 2.65336 R38 2.04982 -0.00001 0.00015 -0.00006 0.00009 2.04991 R39 2.65121 0.00032 -0.00088 0.00082 -0.00006 2.65115 R40 2.61737 -0.00026 0.00056 -0.00067 -0.00011 2.61726 R41 2.04992 0.00006 -0.00006 0.00016 0.00010 2.05002 R42 2.04950 0.00000 0.00013 -0.00007 0.00006 2.04956 R43 2.63747 0.00020 -0.00047 0.00039 -0.00008 2.63739 R44 2.63815 -0.00015 0.00002 -0.00025 -0.00023 2.63792 R45 2.61986 0.00015 -0.00007 0.00023 0.00015 2.62001 R46 2.04545 0.00004 -0.00028 0.00019 -0.00009 2.04536 R47 2.61954 0.00025 -0.00042 0.00045 0.00003 2.61958 R48 2.62892 -0.00026 0.00049 -0.00049 -0.00000 2.62892 R49 2.04775 0.00005 -0.00011 0.00010 -0.00001 2.04775 R50 2.61794 0.00004 -0.00031 0.00013 -0.00018 2.61775 R51 2.04857 -0.00007 0.00028 -0.00023 0.00005 2.04862 A1 1.55990 0.00002 -0.00086 0.00102 0.00016 1.56006 A2 1.85727 -0.00010 0.00367 -0.00300 0.00067 1.85794 A3 1.91470 0.00002 0.00078 -0.00088 -0.00011 1.91459 A4 2.11797 -0.00003 0.00325 -0.00011 0.00312 2.12109 A5 2.24795 0.00001 -0.00366 0.00080 -0.00289 2.24506 A6 1.77554 0.00022 -0.00199 0.00226 0.00027 1.77581 A7 1.77888 0.00014 -0.00110 0.00152 0.00041 1.77930 A8 1.95461 -0.00025 0.00036 -0.00047 -0.00010 1.95452 A9 2.02282 -0.00027 0.00204 -0.00249 -0.00045 2.02237 A10 2.11353 0.00012 -0.00113 0.00121 0.00008 2.11361 A11 2.14680 0.00015 -0.00090 0.00127 0.00038 2.14717 A12 1.93281 -0.00012 0.00029 -0.00041 -0.00012 1.93269 A13 2.14070 -0.00025 0.00055 -0.00116 -0.00061 2.14008 A14 2.20955 0.00036 -0.00079 0.00152 0.00073 2.21028 A15 1.96512 -0.00036 0.00242 -0.00075 0.00166 1.96679 A16 1.88747 0.00005 -0.00364 0.00054 -0.00309 1.88437 A17 1.87158 0.00026 0.00216 0.00088 0.00305 1.87464 A18 1.93425 0.00019 -0.00058 0.00065 0.00007 1.93432 A19 1.90854 0.00003 -0.00237 0.00049 -0.00191 1.90663 A20 1.89463 -0.00017 0.00213 -0.00187 0.00027 1.89490 A21 1.91112 0.00009 -0.00176 0.00157 -0.00020 1.91092 A22 1.93038 -0.00021 -0.00083 0.00072 -0.00012 1.93026 A23 1.86555 0.00006 0.00135 -0.00136 -0.00001 1.86554 A24 1.90588 0.00006 -0.00202 0.00109 -0.00094 1.90494 A25 1.92164 -0.00003 0.00332 -0.00102 0.00230 1.92394 A26 1.92902 0.00003 0.00005 -0.00103 -0.00097 1.92805 A27 1.94031 -0.00015 0.00090 -0.00094 -0.00006 1.94025 A28 1.93025 -0.00042 -0.00397 0.00287 -0.00110 1.92915 A29 1.87928 0.00025 0.00002 -0.00031 -0.00029 1.87899 A30 1.91910 0.00049 -0.00237 0.00237 -0.00001 1.91909 A31 1.90486 -0.00015 0.00277 -0.00223 0.00055 1.90541 A32 1.88873 -0.00002 0.00289 -0.00193 0.00096 1.88969 A33 1.92456 0.00003 -0.00081 0.00039 -0.00042 1.92413 A34 1.93305 -0.00010 0.00098 -0.00093 0.00004 1.93309 A35 1.93248 0.00000 0.00019 0.00012 0.00031 1.93279 A36 1.89317 0.00003 -0.00026 0.00020 -0.00005 1.89311 A37 1.89068 0.00001 -0.00084 0.00062 -0.00022 1.89046 A38 1.88868 0.00002 0.00073 -0.00037 0.00036 1.88903 A39 1.98755 0.00004 0.00098 -0.00086 0.00011 1.98766 A40 2.14199 -0.00002 0.00355 -0.00125 0.00228 2.14427 A41 2.15361 -0.00001 -0.00444 0.00210 -0.00236 2.15125 A42 1.93269 -0.00017 0.00073 -0.00107 -0.00034 1.93235 A43 2.10093 0.00010 -0.00054 0.00051 -0.00003 2.10090 A44 2.24945 0.00007 -0.00017 0.00055 0.00038 2.24983 A45 1.98999 0.00036 -0.00120 0.00137 0.00016 1.99016 A46 2.08944 -0.00027 0.00009 -0.00048 -0.00038 2.08906 A47 2.20371 -0.00010 0.00112 -0.00090 0.00022 2.20393 A48 2.11593 -0.00008 0.00097 -0.00081 0.00016 2.11609 A49 2.09743 -0.00015 0.00006 -0.00030 -0.00024 2.09719 A50 2.06982 0.00023 -0.00102 0.00111 0.00009 2.06990 A51 2.11168 -0.00012 0.00057 -0.00063 -0.00006 2.11163 A52 2.09683 0.00010 -0.00069 0.00079 0.00010 2.09693 A53 2.07462 0.00002 0.00011 -0.00015 -0.00004 2.07458 A54 2.09304 -0.00021 0.00113 -0.00101 0.00011 2.09316 A55 2.10043 -0.00004 0.00082 -0.00076 0.00006 2.10048 A56 2.08971 0.00025 -0.00194 0.00177 -0.00017 2.08954 A57 2.09735 -0.00028 0.00098 -0.00090 0.00009 2.09744 A58 2.09838 -0.00014 0.00135 -0.00125 0.00010 2.09848 A59 2.08745 0.00042 -0.00234 0.00215 -0.00018 2.08727 A60 2.09360 -0.00027 0.00173 -0.00154 0.00019 2.09378 A61 2.08967 0.00024 -0.00193 0.00173 -0.00020 2.08947 A62 2.09992 0.00003 0.00020 -0.00019 0.00001 2.09993 A63 2.11077 -0.00006 -0.00007 -0.00008 -0.00014 2.11062 A64 2.08064 0.00007 -0.00098 0.00092 -0.00006 2.08058 A65 2.09175 -0.00002 0.00105 -0.00084 0.00021 2.09196 A66 2.10415 0.00020 -0.00060 0.00066 0.00006 2.10421 A67 2.13613 0.00003 -0.00001 0.00005 0.00004 2.13617 A68 2.04252 -0.00022 0.00062 -0.00066 -0.00005 2.04247 A69 2.09224 0.00011 -0.00039 0.00038 -0.00002 2.09222 A70 2.08979 -0.00001 -0.00022 0.00004 -0.00018 2.08961 A71 2.10116 -0.00010 0.00061 -0.00041 0.00020 2.10136 A72 2.06890 0.00004 0.00031 -0.00012 0.00020 2.06909 A73 2.07446 0.00012 -0.00058 0.00048 -0.00010 2.07436 A74 2.13982 -0.00017 0.00027 -0.00036 -0.00009 2.13973 A75 2.06114 0.00008 -0.00015 0.00022 0.00007 2.06121 A76 2.10206 -0.00007 -0.00023 0.00001 -0.00022 2.10184 A77 2.11999 -0.00001 0.00037 -0.00022 0.00015 2.12014 A78 2.08137 -0.00006 0.00011 -0.00026 -0.00015 2.08122 A79 2.11967 0.00001 0.00039 -0.00019 0.00020 2.11987 A80 2.08214 0.00005 -0.00049 0.00044 -0.00005 2.08209 A81 2.07979 -0.00017 0.00031 -0.00062 -0.00031 2.07948 A82 2.05397 -0.00008 0.00016 -0.00013 0.00003 2.05400 A83 2.14927 0.00025 -0.00045 0.00070 0.00024 2.14951 A84 3.13798 0.00031 0.00479 -0.00499 -0.00020 3.13778 A85 3.14132 0.00004 -0.00218 0.00214 -0.00003 3.14129 D1 0.00077 -0.00003 -0.00199 0.00099 -0.00100 -0.00024 D2 3.13276 0.00007 0.00299 0.00043 0.00347 3.13623 D3 0.00380 0.00004 0.00131 -0.00024 0.00107 0.00488 D4 -3.12301 0.00003 0.00030 0.00044 0.00074 -3.12227 D5 1.27215 -0.00021 0.01275 -0.00576 0.00699 1.27914 D6 -0.82897 -0.00020 0.01693 -0.00858 0.00836 -0.82061 D7 -2.92982 -0.00015 0.01652 -0.00691 0.00961 -2.92021 D8 0.00543 0.00004 -0.00039 -0.00003 -0.00044 0.00499 D9 3.07643 -0.00005 0.00377 -0.00264 0.00121 3.07764 D10 -0.00724 -0.00003 0.00109 -0.00059 0.00050 -0.00674 D11 -3.13256 0.00001 -0.00128 0.00178 0.00049 -3.13207 D12 -3.07148 0.00007 -0.00399 0.00232 -0.00161 -3.07309 D13 0.08639 0.00011 -0.00636 0.00470 -0.00163 0.08476 D14 -1.48983 0.00021 0.02281 0.00400 0.02679 -1.46304 D15 2.65026 0.00017 0.02450 0.00329 0.02778 2.67805 D16 0.61018 0.00020 0.02272 0.00473 0.02746 0.63764 D17 1.56646 0.00010 0.02821 0.00076 0.02896 1.59543 D18 -0.57663 0.00006 0.02991 0.00005 0.02996 -0.54667 D19 -2.61671 0.00009 0.02812 0.00150 0.02964 -2.58707 D20 -0.00211 -0.00004 -0.00043 0.00067 0.00025 -0.00187 D21 3.13061 -0.00002 0.00077 -0.00066 0.00011 3.13072 D22 -0.00200 0.00002 0.00106 -0.00102 0.00004 -0.00197 D23 -3.13454 0.00000 -0.00016 0.00034 0.00018 -3.13436 D24 0.00544 0.00001 -0.00125 0.00093 -0.00032 0.00512 D25 3.12996 -0.00005 0.00126 -0.00160 -0.00032 3.12964 D26 -0.00513 0.00001 0.00208 -0.00145 0.00063 -0.00450 D27 -3.13706 -0.00009 -0.00307 -0.00086 -0.00389 -3.14094 D28 0.00823 0.00003 -0.00106 0.00128 0.00023 0.00845 D29 3.14035 0.00004 -0.00019 0.00063 0.00045 3.14080 D30 1.08292 0.00020 0.02977 -0.00003 0.02973 1.11265 D31 -3.08427 0.00003 0.02636 0.00251 0.02887 -3.05540 D32 -0.96336 0.00008 0.02723 0.00129 0.02852 -0.93484 D33 -3.08363 0.00014 0.02636 0.00061 0.02696 -3.05667 D34 -0.96764 -0.00003 0.02294 0.00315 0.02610 -0.94153 D35 1.15327 0.00003 0.02382 0.00193 0.02575 1.17902 D36 -0.99567 0.00008 0.02711 -0.00099 0.02613 -0.96955 D37 1.12032 -0.00009 0.02370 0.00156 0.02527 1.14559 D38 -3.04196 -0.00004 0.02457 0.00033 0.02491 -3.01704 D39 -1.01559 -0.00010 0.00741 -0.00088 0.00653 -1.00906 D40 1.12154 0.00012 0.00221 0.00350 0.00571 1.12725 D41 -3.10130 0.00001 0.00348 0.00259 0.00608 -3.09522 D42 -3.11984 -0.00012 0.01143 -0.00397 0.00746 -3.11238 D43 -0.98271 0.00011 0.00623 0.00041 0.00664 -0.97607 D44 1.07764 -0.00000 0.00750 -0.00050 0.00701 1.08465 D45 1.04691 -0.00014 0.00859 -0.00275 0.00583 1.05275 D46 -3.09915 0.00009 0.00339 0.00162 0.00501 -3.09414 D47 -1.03880 -0.00002 0.00466 0.00072 0.00538 -1.03342 D48 -0.00235 -0.00009 0.00834 -0.00023 0.00810 0.00575 D49 -3.11328 -0.00014 0.00834 -0.00256 0.00577 -3.10750 D50 2.07205 0.00004 0.00881 0.00029 0.00911 2.08116 D51 -1.03888 -0.00001 0.00881 -0.00204 0.00678 -1.03210 D52 -2.10407 0.00011 0.00849 0.00031 0.00880 -2.09526 D53 1.06819 0.00007 0.00849 -0.00201 0.00648 1.07467 D54 1.01377 -0.00011 -0.00736 0.00564 -0.00173 1.01205 D55 3.10947 -0.00012 -0.00758 0.00554 -0.00204 3.10743 D56 -1.07846 -0.00016 -0.00590 0.00454 -0.00137 -1.07982 D57 -1.12978 0.00018 -0.00127 0.00099 -0.00028 -1.13006 D58 0.96591 0.00018 -0.00148 0.00089 -0.00059 0.96532 D59 3.06117 0.00014 0.00019 -0.00011 0.00008 3.06125 D60 3.08416 0.00001 -0.00506 0.00328 -0.00178 3.08239 D61 -1.10333 0.00001 -0.00527 0.00318 -0.00209 -1.10542 D62 0.99193 -0.00003 -0.00360 0.00218 -0.00142 0.99051 D63 2.27266 0.00004 -0.01965 0.00078 -0.01888 2.25378 D64 -0.87944 0.00015 -0.01411 0.00014 -0.01398 -0.89342 D65 -1.86105 -0.00010 -0.02288 0.00316 -0.01971 -1.88076 D66 1.27003 0.00001 -0.01734 0.00253 -0.01481 1.25522 D67 0.21809 -0.00001 -0.01916 0.00067 -0.01848 0.19962 D68 -2.93401 0.00009 -0.01361 0.00004 -0.01357 -2.94758 D69 -0.00754 -0.00005 -0.00045 -0.00051 -0.00097 -0.00852 D70 -3.13894 -0.00006 -0.00138 0.00018 -0.00121 -3.14015 D71 3.11767 -0.00003 0.00066 -0.00127 -0.00061 3.11706 D72 -0.01373 -0.00004 -0.00026 -0.00059 -0.00085 -0.01457 D73 3.01116 -0.00002 0.00248 -0.00110 0.00138 3.01254 D74 -0.13274 0.00000 0.00264 -0.00075 0.00189 -0.13086 D75 -0.14116 -0.00001 0.00345 -0.00181 0.00163 -0.13952 D76 2.99812 0.00001 0.00360 -0.00147 0.00214 3.00026 D77 3.13489 0.00003 -0.00025 0.00054 0.00028 3.13518 D78 -0.01791 0.00003 -0.00127 0.00127 0.00001 -0.01790 D79 -0.00442 -0.00000 -0.00041 0.00020 -0.00021 -0.00464 D80 3.12596 0.00001 -0.00142 0.00093 -0.00049 3.12547 D81 -3.13583 -0.00004 0.00044 -0.00084 -0.00040 -3.13624 D82 -0.00139 -0.00002 0.00067 -0.00069 -0.00003 -0.00142 D83 0.00351 -0.00001 0.00059 -0.00051 0.00009 0.00360 D84 3.13795 0.00001 0.00083 -0.00036 0.00047 3.13841 D85 0.00224 0.00001 -0.00019 0.00032 0.00013 0.00237 D86 3.13910 0.00000 -0.00014 0.00027 0.00012 3.13922 D87 -3.12829 0.00000 0.00081 -0.00040 0.00041 -3.12788 D88 0.00857 -0.00000 0.00086 -0.00046 0.00040 0.00897 D89 3.14097 -0.00001 0.00059 -0.00041 0.00019 3.14115 D90 0.00093 -0.00001 0.00062 -0.00055 0.00007 0.00100 D91 0.00408 -0.00001 0.00054 -0.00034 0.00019 0.00427 D92 -3.13596 -0.00000 0.00057 -0.00049 0.00008 -3.13588 D93 3.14132 0.00000 -0.00041 0.00010 -0.00031 3.14101 D94 0.00196 0.00000 -0.00069 0.00028 -0.00041 0.00154 D95 -0.00183 0.00000 -0.00044 0.00025 -0.00019 -0.00202 D96 -3.14119 -0.00000 -0.00072 0.00042 -0.00030 -3.14149 D97 -0.00043 0.00001 -0.00017 0.00029 0.00012 -0.00031 D98 -3.13482 -0.00001 -0.00039 0.00013 -0.00027 -3.13509 D99 3.13892 0.00001 0.00011 0.00011 0.00022 3.13914 D100 0.00453 -0.00001 -0.00012 -0.00005 -0.00016 0.00437 D101 -3.11638 -0.00002 -0.00278 -0.00052 -0.00330 -3.11969 D102 0.02232 -0.00001 -0.00281 0.00013 -0.00268 0.01965 D103 -0.00386 0.00002 -0.00279 0.00169 -0.00110 -0.00496 D104 3.13485 0.00003 -0.00282 0.00235 -0.00047 3.13438 D105 -0.00492 0.00005 0.00266 0.00267 0.00533 0.00040 D106 3.11694 0.00001 0.00363 -0.00037 0.00326 3.12020 D107 -3.11688 -0.00001 0.00268 0.00040 0.00308 -3.11380 D108 0.00499 -0.00004 0.00365 -0.00264 0.00101 0.00600 D109 -3.14149 -0.00001 0.00132 -0.00088 0.00044 -3.14105 D110 0.00047 0.00001 0.00022 0.00014 0.00036 0.00083 D111 0.00301 -0.00002 0.00134 -0.00154 -0.00019 0.00282 D112 -3.13822 -0.00000 0.00025 -0.00051 -0.00027 -3.13849 D113 -3.13917 0.00000 0.00059 -0.00013 0.00045 -3.13872 D114 0.00011 0.00001 -0.00048 0.00044 -0.00004 0.00007 D115 0.00206 -0.00002 0.00169 -0.00116 0.00053 0.00259 D116 3.14134 -0.00001 0.00062 -0.00059 0.00004 3.14138 D117 -0.00103 -0.00000 -0.00090 0.00027 -0.00063 -0.00167 D118 3.13651 -0.00000 -0.00097 0.00000 -0.00096 3.13555 D119 -3.14029 -0.00001 0.00017 -0.00031 -0.00014 -3.14042 D120 -0.00275 -0.00001 0.00011 -0.00057 -0.00046 -0.00321 D121 3.11958 -0.00001 -0.00085 -0.00133 -0.00218 3.11739 D122 -0.00256 0.00003 -0.00181 0.00167 -0.00014 -0.00270 D123 -0.01805 -0.00001 -0.00079 -0.00107 -0.00186 -0.01992 D124 -3.14019 0.00003 -0.00175 0.00193 0.00018 -3.14001 Item Value Threshold Converged? Maximum Force 0.000570 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.195816 0.000006 NO RMS Displacement 0.032394 0.000004 NO Predicted change in Energy=-2.307666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886039 8.146708 6.753364 2 9 0 -1.895171 10.876770 2.918819 3 9 0 2.393941 9.373827 -0.049330 4 8 0 1.164857 8.388814 4.476167 5 7 0 1.092613 11.281385 4.975284 6 7 0 2.300563 11.059895 5.556787 7 7 0 2.380763 12.886911 4.201975 8 7 0 -0.468026 7.320827 6.521441 9 7 0 3.583718 3.951060 12.045788 10 6 0 3.026650 12.051422 5.057229 11 6 0 1.165304 12.364454 4.174288 12 6 0 -0.019383 10.377926 5.173642 13 6 0 0.017393 9.164928 4.211297 14 6 0 -1.278083 8.315247 4.408437 15 6 0 -1.270568 7.080175 3.507691 16 6 0 -1.422774 7.901784 5.842880 17 6 0 -2.140528 7.418251 8.112306 18 6 0 -0.851180 7.041782 7.816316 19 6 0 2.830029 4.478421 11.324360 20 6 0 0.090774 6.388867 8.726335 21 6 0 -0.206077 6.227745 10.089011 22 6 0 0.685109 5.602944 10.943123 23 6 0 1.908464 5.121994 10.449594 24 6 0 2.217767 5.280905 9.090447 25 6 0 1.317247 5.906948 8.244663 26 6 0 0.127889 9.639240 2.771817 27 6 0 1.224449 9.277845 1.987742 28 6 0 1.323769 9.739983 0.684358 29 6 0 0.367600 10.562070 0.108582 30 6 0 -0.728416 10.933054 0.880890 31 6 0 -0.825922 10.471425 2.183320 32 1 0 4.065228 12.176741 5.331888 33 1 0 0.316238 12.733682 3.614034 34 1 0 0.995606 7.923406 5.316005 35 1 0 -2.132500 8.946705 4.145480 36 1 0 -2.687879 7.296656 9.035893 37 1 0 -1.141336 6.604512 10.491531 38 1 0 0.446089 5.485945 11.994742 39 1 0 3.162330 4.910006 8.706935 40 1 0 1.555481 6.023499 7.193009 41 1 0 1.993759 8.639453 2.402610 42 1 0 0.480763 10.903025 -0.913759 43 1 0 -1.505455 11.578436 0.487285 44 1 0 -0.943124 10.947278 5.045948 45 1 0 0.029522 10.020792 6.205289 46 1 0 -0.390359 6.466700 3.714543 47 1 0 -2.162924 6.472873 3.675871 48 1 0 -1.247530 7.369691 2.454033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810281 0.000000 3 F 8.698314 5.428188 0.000000 4 O 4.653386 4.240168 4.791766 0.000000 5 N 5.368188 3.649604 5.529826 2.936205 0.000000 6 N 6.067891 4.959496 5.854921 3.097135 1.358804 7 N 7.531156 4.895995 5.515028 4.667599 2.198875 8 N 2.565669 5.259312 7.455246 2.826667 4.529041 9 N 9.352592 12.699813 13.308413 9.101852 10.484813 10 C 7.285846 5.493352 5.800585 4.149530 2.083307 11 C 6.391745 3.627108 5.319055 3.987084 1.349043 12 C 3.961259 2.975173 5.840529 2.417738 1.446416 13 C 3.991090 2.873814 4.883090 1.410383 2.493825 14 C 2.848265 3.026741 5.871630 2.444985 3.839204 15 C 3.779105 3.892433 5.598380 2.929467 5.038712 16 C 1.740723 4.198075 7.173030 2.966637 4.301348 17 C 1.712647 6.244507 9.539287 5.008899 5.934468 18 C 2.547819 6.307340 8.822564 4.127408 5.461138 19 C 8.186805 11.572360 12.390158 8.059884 9.466240 20 C 3.980457 7.603453 9.551276 4.818441 6.245863 21 C 4.689473 8.710806 10.929039 6.168768 7.305894 22 C 6.064480 9.942864 11.746221 7.057815 8.247779 23 C 6.767442 10.212623 11.337600 6.848861 8.280808 24 C 6.302667 9.290799 10.015916 5.662093 7.362493 25 C 4.990803 7.961368 9.053665 4.514914 6.294750 26 C 5.211923 2.376102 3.628265 2.354501 2.912490 27 C 6.394274 3.627050 2.350870 2.643139 3.599577 28 C 7.556048 4.080034 1.348197 4.028490 4.565238 29 C 7.782884 3.621684 2.354340 4.943123 4.972710 30 C 6.848723 2.348965 3.611871 4.794127 4.494612 31 C 5.525730 1.359616 4.069025 3.682066 3.483084 32 H 8.159772 6.560425 6.293413 4.846938 3.124943 33 H 6.414850 2.970147 5.387551 4.510133 2.136568 34 H 4.145243 4.777599 5.731133 0.974976 3.376615 35 H 2.829996 2.299168 6.186076 3.360529 4.067021 36 H 2.443725 7.131914 10.615122 6.068565 6.830720 37 H 4.404118 8.727338 11.457620 6.684823 7.569191 38 H 6.756832 10.812718 12.805055 8.091492 9.125673 39 H 7.132702 9.730512 9.858413 5.830214 7.668339 40 H 4.942510 7.330071 8.023665 3.623332 5.725200 41 H 6.556241 4.516174 2.590649 2.247118 3.796119 42 H 8.815748 4.509368 2.597293 5.986697 5.932818 43 H 7.276436 2.560579 4.511490 5.763283 5.194259 44 H 3.812267 2.331532 6.290756 3.363625 2.064182 45 H 3.509000 3.903592 6.717835 2.634805 2.057223 46 H 4.276129 4.727193 5.510940 2.587140 5.193252 47 H 3.577092 4.476509 6.561835 3.922426 5.950528 48 H 4.666125 3.596536 4.852185 3.308662 5.209062 6 7 8 9 10 6 N 0.000000 7 N 2.275947 0.000000 8 N 4.751449 6.669093 0.000000 9 N 9.710260 11.950813 7.634813 0.000000 10 C 1.326607 1.358922 6.060957 10.712897 0.000000 11 C 2.214044 1.323279 5.797850 11.772614 2.083790 12 C 2.448271 3.605529 3.371008 10.075382 3.477421 13 C 3.257930 4.408941 2.995514 10.063912 4.254771 14 C 4.653870 5.859171 2.471811 10.050491 5.736781 15 C 5.726251 6.894377 3.128047 10.307985 6.751329 16 C 4.890680 6.481586 1.307479 8.896587 6.134665 17 C 6.286139 8.101790 2.310326 7.762776 7.582842 18 C 5.584281 7.594370 1.378904 6.863623 6.909893 19 C 8.767042 11.028731 6.482628 1.169023 9.831884 20 C 6.061988 8.242479 2.458122 5.400215 7.358413 21 C 7.083359 9.257074 3.740455 4.834751 8.347728 22 C 7.835855 10.068490 4.881815 3.513762 9.039327 23 C 7.704023 9.977462 5.090477 2.593337 8.851266 24 C 6.774240 9.042956 4.239641 3.516867 7.922187 25 C 5.894443 8.135987 2.855827 4.838485 7.129963 26 C 3.807209 4.203351 4.448577 11.415108 4.409597 27 C 4.131804 4.389219 5.220039 11.623471 4.512472 28 C 5.141679 4.836737 6.567678 12.949946 5.231114 29 C 5.802338 5.119920 7.233858 14.019479 5.811869 30 C 5.572685 4.951177 6.703119 13.856323 5.726523 31 C 4.636970 4.493592 5.373420 12.618572 5.059452 32 H 2.100468 2.149062 6.748728 10.628741 1.081568 33 H 3.242437 2.152073 6.194116 12.605767 3.145572 34 H 3.405650 5.272201 1.989572 8.232122 4.607887 35 H 5.109737 5.991491 3.325529 10.956573 6.089941 36 H 7.151972 8.961520 3.354221 7.719159 8.431691 37 H 7.486575 9.562020 4.089996 5.637611 8.750576 38 H 8.715231 10.919912 5.844606 3.493307 9.894133 39 H 6.963275 9.194374 4.875235 3.499298 8.021134 40 H 5.347677 7.532184 2.495725 5.653159 6.562145 41 H 3.987670 4.629081 4.976337 10.839737 4.444705 42 H 6.723410 5.806594 8.307499 15.030236 6.591892 43 H 6.360386 5.532966 7.457515 14.753831 6.453531 44 H 3.285597 3.939885 3.943849 10.882882 4.120482 45 H 2.580294 4.213815 2.763570 9.142505 3.797930 46 H 5.633149 7.009695 2.935003 9.567203 6.683403 47 H 6.670932 7.877929 3.418914 10.461307 7.743387 48 H 5.986122 6.830778 4.141718 11.270748 6.853017 11 12 13 14 15 11 C 0.000000 12 C 2.519620 0.000000 13 C 3.399417 1.548814 0.000000 14 C 4.735086 2.534661 1.561755 0.000000 15 C 5.856742 3.900771 2.549529 1.528661 0.000000 16 C 5.421971 2.923810 2.516282 1.499837 2.480184 17 C 7.134524 4.679175 4.788045 3.907308 4.698256 18 C 6.757323 4.336527 4.272977 3.663004 4.329159 19 C 10.774245 8.986358 8.970503 8.912228 9.202410 20 C 7.588372 5.342879 5.300704 4.922291 5.437408 21 C 8.632719 6.435815 6.574534 6.146201 6.721128 22 C 9.579443 7.522212 7.645329 7.342536 7.828955 23 C 9.611710 7.692664 7.670580 7.539663 7.882305 24 C 8.686366 6.806307 6.613121 6.584027 6.824442 25 C 7.634817 5.586358 5.345287 5.220371 5.523781 26 C 3.235730 2.517163 1.519634 2.531450 3.007658 27 C 3.783072 3.592666 2.532574 3.612343 3.655831 28 C 4.369505 4.729133 3.804814 4.761121 4.666516 29 C 4.518284 5.083159 4.348210 5.123011 5.134309 30 C 4.059748 4.386184 3.843711 4.427034 4.694538 31 C 3.393007 3.098592 2.555544 3.131245 3.667730 32 H 3.128072 4.465963 5.168337 6.656942 7.600882 33 H 1.082187 2.845102 3.630707 4.763979 5.872938 34 H 4.588597 2.659913 1.928382 2.479291 3.019368 35 H 4.749458 2.751504 2.161943 1.094493 2.152588 36 H 8.010293 5.615343 5.838292 4.943521 5.711099 37 H 8.854664 6.616447 6.880387 6.320550 7.001213 38 H 10.439859 8.406875 8.619785 8.278269 8.804460 39 H 8.949960 7.246074 6.943035 7.056204 7.168846 40 H 7.033678 5.051640 4.596182 4.586397 4.762845 41 H 4.207234 3.841047 2.730109 3.851416 3.782642 42 H 5.337845 6.130442 5.431564 6.173808 6.101685 43 H 4.620040 5.060788 4.691733 5.106421 5.423317 44 H 2.685824 1.092596 2.189979 2.728773 4.174678 45 H 3.302683 1.092809 2.169943 2.801320 4.196963 46 H 6.116777 4.190976 2.773709 2.164872 1.092661 47 H 6.785002 4.699737 3.505371 2.171161 1.092429 48 H 5.807642 4.237227 2.812629 2.171338 1.092953 16 17 18 19 20 16 C 0.000000 17 C 2.428841 0.000000 18 C 2.227280 1.375412 0.000000 19 C 7.736432 6.608051 5.694602 0.000000 20 C 3.590830 2.532859 1.463458 4.231200 0.000000 21 C 4.723599 3.011108 2.498791 3.715395 1.403911 22 C 5.978321 4.392390 3.769265 2.451648 2.425914 23 C 6.328206 5.208652 4.270290 1.424319 2.806882 24 C 5.537981 4.951741 3.760656 2.451370 2.425748 25 C 4.153992 3.775945 2.484634 3.716683 1.403028 26 C 3.854184 6.212836 5.757807 10.348025 6.783995 27 C 4.874773 7.231282 6.578791 10.620018 7.418898 28 C 6.126404 8.518580 7.929409 11.965054 8.799071 29 C 6.569988 8.957338 8.560784 12.994924 9.579036 30 C 5.855943 8.163411 7.953440 12.782444 9.103390 31 C 4.511281 6.797274 6.594978 11.525653 7.766508 32 H 6.975281 8.299721 7.530688 9.833594 7.798592 33 H 5.598138 7.384034 7.170758 11.572278 8.151266 34 H 2.475203 4.232000 3.231012 7.164730 3.847581 35 H 2.115830 4.251111 4.329614 9.804519 5.698221 36 H 3.487406 1.080459 2.219412 6.605062 2.939527 37 H 4.834468 2.705785 2.726201 4.581005 2.163450 38 H 6.868358 5.049525 4.643574 2.673516 3.409399 39 H 6.178731 5.896200 4.630975 2.673500 3.409085 40 H 3.771049 4.055974 2.686528 4.591274 2.151731 41 H 4.904315 7.154320 6.320953 9.879836 6.976818 42 H 7.634334 10.024203 9.638334 14.020205 10.651813 43 H 6.496691 8.709271 8.644304 13.661948 9.867194 44 H 3.184367 4.826008 4.789185 9.772474 5.949227 45 H 2.594360 3.888323 3.499364 8.047708 4.421573 46 H 2.766797 4.827925 4.167447 8.499027 5.035435 47 H 2.699173 4.536099 4.380367 9.349160 5.531130 48 H 3.434839 5.728513 5.386901 10.181779 6.488054 21 22 23 24 25 21 C 0.000000 22 C 1.383508 0.000000 23 C 2.413294 1.404095 0.000000 24 C 2.787230 2.425935 1.402926 0.000000 25 C 2.413513 2.788136 2.414003 1.384996 0.000000 26 C 8.080295 9.130851 9.084284 7.955360 6.730277 27 C 8.773828 9.695083 9.452085 8.210397 7.107786 28 C 10.154987 11.079948 10.817926 9.557455 8.476463 29 C 10.896075 11.919775 11.785806 10.582425 9.421668 30 C 10.353852 11.474174 11.501376 10.393440 9.147220 31 C 8.994052 10.135061 10.218833 9.160455 7.884637 32 H 8.732973 9.280408 8.978419 8.067988 7.439487 33 H 9.193767 10.232255 10.353640 9.441970 8.309575 34 H 5.205852 6.094704 5.919033 4.766854 3.570237 35 H 6.813913 8.082550 8.408309 7.537613 6.159885 36 H 2.900168 4.228857 5.277696 5.303922 4.312582 37 H 1.085673 2.131425 3.391297 3.872795 3.402887 38 H 2.146485 1.084768 2.158352 3.408198 3.872886 39 H 3.872045 3.408420 2.157308 1.084826 2.147538 40 H 3.395825 3.872696 3.397448 2.142507 1.084581 41 H 8.350831 9.158238 8.782582 7.487135 6.484893 42 H 11.974595 12.989160 12.829046 11.606444 10.466001 43 H 11.068487 12.240491 12.352655 11.293169 10.015505 44 H 6.946201 8.123406 8.441853 7.645716 6.383258 45 H 5.433784 6.511087 6.748538 5.964820 4.768752 46 H 6.381606 7.359013 7.242495 6.091697 4.873523 47 H 6.709523 7.853727 8.017755 7.066036 5.771111 48 H 7.789837 8.883757 8.884899 7.772599 6.499930 26 27 28 29 30 26 C 0.000000 27 C 1.395644 0.000000 28 C 2.407855 1.386452 0.000000 29 C 2.828763 2.432010 1.386220 0.000000 30 C 2.445980 2.789000 2.381913 1.391165 0.000000 31 C 1.395928 2.380526 2.720858 2.395256 1.385256 32 H 5.338119 5.258986 5.920551 6.600193 6.658616 33 H 3.212534 3.925873 4.308173 4.123921 3.435642 34 H 3.189031 3.600584 4.985961 5.871474 5.630318 35 H 2.734212 4.004322 4.955245 5.015621 4.071189 36 H 7.256370 8.301075 9.581822 9.984777 9.141496 37 H 8.391335 9.222693 10.587189 11.213599 10.548516 38 H 10.119954 10.729603 12.115773 12.924938 12.432544 39 H 8.173072 8.245056 9.543098 10.662459 10.614235 40 H 5.887151 6.147776 7.498566 8.496988 8.316415 41 H 2.148804 1.082357 2.147660 3.406379 3.871237 42 H 3.912178 3.407783 2.148791 1.083621 2.164204 43 H 3.412825 3.872527 3.379831 2.164428 1.084081 44 H 2.833674 4.103414 5.061605 5.122887 4.170613 45 H 3.456008 4.446068 5.677553 6.130018 5.454898 46 H 3.349974 3.673143 4.778561 5.509040 5.300207 47 H 4.011361 4.710832 5.637392 5.987541 5.455543 48 H 2.672754 3.157397 3.919390 4.277975 3.929607 31 32 33 34 35 31 C 0.000000 32 H 6.061760 0.000000 33 H 2.910202 4.161266 0.000000 34 H 4.429908 5.245350 5.147524 0.000000 35 H 2.807488 7.088902 4.540919 3.493182 0.000000 36 H 7.778418 9.118078 8.245152 5.272423 5.191074 37 H 9.169453 9.207603 9.326908 5.752571 6.836713 38 H 11.078674 10.112297 11.080741 7.130828 8.957505 39 H 9.454791 8.062978 9.759497 5.027292 8.070752 40 H 7.110001 6.901086 7.705280 2.728782 5.606583 41 H 3.369690 5.038261 4.587410 3.161788 4.489768 42 H 3.389041 7.312923 4.886642 6.924821 6.020982 43 H 2.136299 7.406798 3.798646 6.552182 4.549899 44 H 2.904275 5.164972 2.612970 3.602140 2.495546 45 H 4.136555 4.658097 3.762523 2.474505 3.173455 46 H 4.309545 7.421094 6.307491 2.570520 3.061240 47 H 4.472550 8.606183 6.734077 3.843228 2.518194 48 H 3.141941 7.721087 5.706432 3.678199 2.476114 36 37 38 39 40 36 H 0.000000 37 H 2.233773 0.000000 38 H 4.674956 2.455759 0.000000 39 H 6.326867 4.957587 4.303411 0.000000 40 H 4.798255 4.300075 4.957454 2.472610 0.000000 41 H 8.229294 8.910693 10.215131 7.417469 5.475694 42 H 11.047251 12.295896 13.999119 11.647524 9.522840 43 H 9.633818 11.178436 13.166189 11.568008 9.230026 44 H 5.682505 6.968018 8.946608 8.167388 5.924230 45 H 4.776768 5.604797 7.365876 6.495602 4.391184 46 H 5.855270 6.819863 8.379929 6.322094 4.010293 47 H 5.448305 6.893054 8.774086 7.490826 5.137970 48 H 6.738013 8.074538 9.871270 8.037144 5.668069 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.954855 2.522729 0.000000 44 H 4.575869 6.127603 4.636376 0.000000 45 H 4.497410 7.187683 6.121926 1.774398 0.000000 46 H 3.482247 6.470009 6.147233 4.706779 4.360240 47 H 4.857291 6.905073 6.055256 4.835837 4.877756 48 H 3.481507 5.178172 4.652758 4.428297 4.767717 46 47 48 46 H 0.000000 47 H 1.772997 0.000000 48 H 1.771728 1.770627 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386167 0.0701200 0.0647405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.7905317881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.019057 0.004443 -0.002328 Rot= 1.000000 -0.000030 -0.000055 0.000564 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3232 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2398 2203. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28934527 A.U. after 10 cycles NFock= 10 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 -0.000333769 -0.000010434 0.000334645 2 9 -0.000004481 -0.000069439 0.000015852 3 9 0.000074198 -0.000023487 0.000023906 4 8 -0.000260531 -0.000917469 0.000210094 5 7 -0.000110247 0.000730362 0.000010490 6 7 0.000104551 -0.000236703 -0.000244286 7 7 0.000174326 0.000191362 -0.000177503 8 7 0.000363451 -0.000022199 -0.000094739 9 7 0.000491346 -0.000323731 0.000267450 10 6 0.000194438 -0.000274434 0.000313615 11 6 -0.000249655 0.000082727 -0.000385657 12 6 -0.000290076 0.000241478 0.000580755 13 6 0.000659739 0.000049358 0.000000120 14 6 -0.000995375 -0.000510131 -0.000325162 15 6 0.000088207 0.000118953 -0.000127826 16 6 0.000736972 -0.000061599 0.000084013 17 6 -0.000087969 0.000112197 0.000081507 18 6 -0.000302411 0.000208137 -0.000228878 19 6 -0.000931470 0.000628167 -0.000464331 20 6 -0.000235567 0.000070838 -0.000023947 21 6 -0.000259204 0.000111823 0.000505800 22 6 -0.000320286 0.000006268 0.000588614 23 6 0.000303664 -0.000131193 -0.000143943 24 6 0.000427952 -0.000103510 -0.000387016 25 6 0.000505427 -0.000237287 -0.000159147 26 6 -0.000079950 0.000337752 0.000233015 27 6 -0.000134866 0.000101516 -0.000139262 28 6 0.000306086 -0.000169385 -0.000173778 29 6 -0.000475342 0.000170985 0.000272907 30 6 -0.000014838 0.000145330 -0.000232856 31 6 0.000322784 -0.000256896 -0.000135510 32 1 -0.000050430 -0.000002467 -0.000001020 33 1 -0.000050642 -0.000235685 0.000293671 34 1 0.000138602 0.000535991 -0.000106450 35 1 0.000068447 -0.000191545 0.000069064 36 1 -0.000012835 -0.000050231 0.000005656 37 1 0.000149372 -0.000113878 -0.000045836 38 1 -0.000132495 0.000072041 -0.000063669 39 1 -0.000001362 0.000025385 -0.000116013 40 1 0.000035094 -0.000022181 0.000028088 41 1 0.000060828 -0.000070983 -0.000048269 42 1 0.000009731 0.000003143 -0.000053346 43 1 0.000088616 -0.000024179 0.000005648 44 1 0.000300898 -0.000261542 0.000184089 45 1 -0.000307689 0.000212014 -0.000164146 46 1 -0.000039925 -0.000064466 0.000008583 47 1 0.000107204 0.000185795 -0.000032566 48 1 -0.000030519 0.000043433 -0.000042425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995375 RMS 0.000278466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627216 RMS 0.000173403 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= -2.03D-05 DEPred=-2.31D-05 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 7.7534D-01 3.5775D-01 Trust test= 8.80D-01 RLast= 1.19D-01 DXMaxT set to 4.61D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00389 0.00476 0.00750 0.00801 Eigenvalues --- 0.01050 0.01229 0.01323 0.01535 0.01679 Eigenvalues --- 0.01744 0.01790 0.01829 0.01919 0.02047 Eigenvalues --- 0.02057 0.02081 0.02125 0.02134 0.02156 Eigenvalues --- 0.02172 0.02174 0.02192 0.02205 0.02209 Eigenvalues --- 0.02217 0.02230 0.02235 0.02238 0.02246 Eigenvalues --- 0.02256 0.02271 0.02331 0.02435 0.02491 Eigenvalues --- 0.02542 0.03007 0.04069 0.04439 0.04935 Eigenvalues --- 0.05028 0.05382 0.05476 0.05620 0.05650 Eigenvalues --- 0.05906 0.07136 0.07907 0.09598 0.12603 Eigenvalues --- 0.15651 0.15984 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16039 0.16072 0.16348 0.17997 Eigenvalues --- 0.18217 0.19112 0.20718 0.22011 0.22333 Eigenvalues --- 0.22521 0.23159 0.23355 0.23517 0.23697 Eigenvalues --- 0.24040 0.24488 0.24834 0.24973 0.24996 Eigenvalues --- 0.24999 0.25012 0.25232 0.25481 0.25952 Eigenvalues --- 0.26910 0.28832 0.29576 0.29746 0.30333 Eigenvalues --- 0.31095 0.33042 0.33702 0.34423 0.34467 Eigenvalues --- 0.34528 0.34572 0.34681 0.35079 0.35376 Eigenvalues --- 0.35399 0.35422 0.35452 0.35519 0.35557 Eigenvalues --- 0.35676 0.35922 0.36012 0.36325 0.36655 Eigenvalues --- 0.38481 0.39078 0.41449 0.42200 0.42281 Eigenvalues --- 0.43023 0.43177 0.44586 0.45158 0.46412 Eigenvalues --- 0.46679 0.46687 0.46923 0.47155 0.47371 Eigenvalues --- 0.47924 0.48284 0.49304 0.50709 0.51519 Eigenvalues --- 0.51933 0.53346 0.54100 0.56574 0.58969 Eigenvalues --- 0.62778 0.64692 1.23696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.90481189D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22686 -1.99843 0.46933 0.06090 0.31139 RFO-DIIS coefs: -0.14560 -0.02397 0.14083 -0.04131 Iteration 1 RMS(Cart)= 0.01741275 RMS(Int)= 0.00003164 Iteration 2 RMS(Cart)= 0.00008530 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28949 0.00049 0.00151 0.00022 0.00174 3.29123 R2 3.23643 -0.00020 -0.00001 -0.00025 -0.00026 3.23618 R3 2.56930 -0.00001 0.00029 -0.00004 0.00025 2.56955 R4 2.54772 0.00005 -0.00095 0.00044 -0.00051 2.54721 R5 2.66524 0.00013 -0.00076 0.00033 -0.00044 2.66480 R6 1.84244 -0.00037 -0.00083 0.00009 -0.00075 1.84169 R7 2.56777 0.00004 0.00024 -0.00017 0.00007 2.56784 R8 2.54932 -0.00012 0.00028 -0.00011 0.00017 2.54949 R9 2.73333 0.00020 -0.00061 0.00066 0.00005 2.73338 R10 2.50692 -0.00009 -0.00013 -0.00004 -0.00018 2.50675 R11 2.56799 0.00037 0.00018 0.00022 0.00040 2.56839 R12 2.50064 0.00031 -0.00015 0.00020 0.00005 2.50069 R13 2.47078 -0.00006 -0.00046 0.00030 -0.00016 2.47062 R14 2.60575 0.00003 -0.00012 0.00020 0.00007 2.60582 R15 2.20913 0.00063 0.00006 0.00024 0.00030 2.20943 R16 2.04387 -0.00005 -0.00000 -0.00009 -0.00010 2.04377 R17 2.04504 -0.00019 -0.00009 -0.00023 -0.00032 2.04472 R18 2.92683 0.00061 0.00071 0.00076 0.00147 2.92831 R19 2.06471 -0.00041 -0.00035 -0.00028 -0.00063 2.06408 R20 2.06511 -0.00024 -0.00007 -0.00033 -0.00040 2.06471 R21 2.95129 0.00045 0.00028 0.00145 0.00174 2.95303 R22 2.87169 0.00028 0.00092 -0.00058 0.00035 2.87204 R23 2.88875 -0.00011 -0.00012 -0.00015 -0.00027 2.88848 R24 2.83428 0.00008 -0.00022 0.00071 0.00049 2.83478 R25 2.06829 -0.00018 -0.00013 -0.00019 -0.00032 2.06797 R26 2.06483 0.00001 -0.00002 -0.00001 -0.00003 2.06480 R27 2.06439 -0.00020 -0.00019 -0.00013 -0.00032 2.06407 R28 2.06538 0.00005 0.00010 -0.00001 0.00010 2.06548 R29 2.59915 0.00003 0.00004 -0.00016 -0.00012 2.59903 R30 2.04177 0.00002 0.00007 -0.00005 0.00002 2.04179 R31 2.76554 0.00001 -0.00007 0.00019 0.00011 2.76565 R32 2.69157 -0.00054 -0.00031 -0.00045 -0.00076 2.69082 R33 2.65301 0.00040 0.00021 0.00027 0.00048 2.65349 R34 2.65134 0.00061 0.00042 0.00043 0.00084 2.65218 R35 2.61445 -0.00017 -0.00023 0.00003 -0.00020 2.61425 R36 2.05162 -0.00018 -0.00007 -0.00021 -0.00027 2.05135 R37 2.65336 0.00050 0.00040 0.00029 0.00069 2.65405 R38 2.04991 -0.00004 0.00005 -0.00011 -0.00007 2.04985 R39 2.65115 0.00035 0.00021 0.00022 0.00042 2.65157 R40 2.61726 -0.00021 -0.00025 -0.00001 -0.00026 2.61700 R41 2.05002 0.00003 0.00012 -0.00006 0.00006 2.05009 R42 2.04956 -0.00002 0.00004 -0.00011 -0.00007 2.04949 R43 2.63739 0.00022 0.00024 0.00004 0.00027 2.63766 R44 2.63792 -0.00018 -0.00008 -0.00023 -0.00032 2.63760 R45 2.62001 0.00011 0.00026 -0.00004 0.00022 2.62024 R46 2.04536 0.00007 0.00003 0.00015 0.00017 2.04553 R47 2.61958 0.00026 0.00035 0.00016 0.00051 2.62009 R48 2.62892 -0.00027 -0.00030 -0.00009 -0.00039 2.62853 R49 2.04775 0.00005 0.00009 0.00005 0.00013 2.04788 R50 2.61775 0.00007 0.00001 0.00010 0.00011 2.61786 R51 2.04862 -0.00008 -0.00004 -0.00010 -0.00014 2.04847 A1 1.56006 -0.00004 -0.00022 0.00018 -0.00004 1.56002 A2 1.85794 -0.00019 0.00055 -0.00125 -0.00070 1.85725 A3 1.91459 0.00017 -0.00041 0.00049 0.00008 1.91467 A4 2.12109 -0.00022 -0.00160 -0.00060 -0.00220 2.11889 A5 2.24506 0.00004 0.00167 -0.00026 0.00142 2.24648 A6 1.77581 0.00002 0.00087 -0.00078 0.00009 1.77589 A7 1.77930 -0.00006 0.00088 -0.00078 0.00010 1.77940 A8 1.95452 -0.00029 -0.00048 0.00010 -0.00037 1.95414 A9 2.02237 -0.00004 -0.00105 0.00093 -0.00012 2.02225 A10 2.11361 0.00002 0.00060 -0.00042 0.00018 2.11378 A11 2.14717 0.00003 0.00046 -0.00051 -0.00005 2.14712 A12 1.93269 -0.00009 -0.00030 0.00013 -0.00017 1.93252 A13 2.14008 -0.00027 -0.00071 -0.00054 -0.00125 2.13884 A14 2.21028 0.00037 0.00101 0.00042 0.00143 2.21171 A15 1.96679 -0.00057 -0.00173 -0.00103 -0.00276 1.96403 A16 1.88437 0.00013 0.00169 -0.00008 0.00160 1.88598 A17 1.87464 0.00030 0.00008 0.00088 0.00096 1.87559 A18 1.93432 0.00023 -0.00032 0.00011 -0.00022 1.93411 A19 1.90663 0.00015 0.00102 0.00076 0.00180 1.90844 A20 1.89490 -0.00022 -0.00071 -0.00064 -0.00136 1.89355 A21 1.91092 0.00007 0.00073 0.00076 0.00148 1.91240 A22 1.93026 -0.00029 -0.00232 0.00106 -0.00126 1.92900 A23 1.86554 0.00015 0.00077 -0.00055 0.00022 1.86576 A24 1.90494 0.00018 0.00019 0.00092 0.00111 1.90605 A25 1.92394 -0.00015 -0.00074 -0.00148 -0.00221 1.92173 A26 1.92805 0.00003 0.00137 -0.00074 0.00062 1.92867 A27 1.94025 -0.00013 -0.00086 -0.00008 -0.00094 1.93931 A28 1.92915 -0.00051 -0.00278 0.00125 -0.00153 1.92761 A29 1.87899 0.00028 0.00171 -0.00046 0.00124 1.88023 A30 1.91909 0.00053 0.00127 0.00107 0.00233 1.92142 A31 1.90541 -0.00019 0.00041 -0.00090 -0.00050 1.90491 A32 1.88969 0.00001 0.00033 -0.00096 -0.00063 1.88906 A33 1.92413 0.00011 -0.00024 0.00064 0.00039 1.92453 A34 1.93309 -0.00011 -0.00002 -0.00030 -0.00032 1.93277 A35 1.93279 -0.00004 0.00000 -0.00036 -0.00036 1.93243 A36 1.89311 0.00001 0.00029 0.00001 0.00029 1.89341 A37 1.89046 0.00001 0.00002 0.00025 0.00027 1.89073 A38 1.88903 0.00003 -0.00004 -0.00023 -0.00027 1.88877 A39 1.98766 0.00008 0.00016 -0.00033 -0.00017 1.98749 A40 2.14427 -0.00010 -0.00086 -0.00084 -0.00170 2.14257 A41 2.15125 0.00001 0.00073 0.00115 0.00188 2.15312 A42 1.93235 -0.00009 -0.00030 0.00009 -0.00021 1.93214 A43 2.10090 0.00006 0.00054 -0.00006 0.00048 2.10138 A44 2.24983 0.00003 -0.00024 -0.00007 -0.00031 2.24953 A45 1.99016 0.00033 0.00082 -0.00003 0.00079 1.99095 A46 2.08906 -0.00021 -0.00065 0.00030 -0.00034 2.08871 A47 2.20393 -0.00012 -0.00017 -0.00027 -0.00044 2.20349 A48 2.11609 -0.00010 -0.00005 -0.00031 -0.00036 2.11573 A49 2.09719 -0.00011 -0.00034 0.00020 -0.00014 2.09705 A50 2.06990 0.00022 0.00039 0.00011 0.00050 2.07041 A51 2.11163 -0.00011 -0.00019 -0.00004 -0.00023 2.11139 A52 2.09693 0.00009 0.00001 0.00002 0.00003 2.09695 A53 2.07458 0.00002 0.00018 0.00003 0.00021 2.07479 A54 2.09316 -0.00023 -0.00024 -0.00032 -0.00056 2.09259 A55 2.10048 -0.00005 -0.00000 -0.00021 -0.00021 2.10027 A56 2.08954 0.00028 0.00025 0.00053 0.00077 2.09031 A57 2.09744 -0.00030 -0.00043 -0.00021 -0.00063 2.09680 A58 2.09848 -0.00017 -0.00004 -0.00041 -0.00045 2.09803 A59 2.08727 0.00046 0.00047 0.00062 0.00108 2.08835 A60 2.09378 -0.00031 -0.00026 -0.00049 -0.00075 2.09304 A61 2.08947 0.00027 0.00021 0.00047 0.00068 2.09015 A62 2.09993 0.00004 0.00004 0.00003 0.00007 2.10000 A63 2.11062 -0.00003 -0.00017 0.00013 -0.00004 2.11058 A64 2.08058 0.00006 -0.00009 0.00013 0.00003 2.08061 A65 2.09196 -0.00003 0.00027 -0.00026 0.00001 2.09197 A66 2.10421 0.00025 0.00037 0.00044 0.00081 2.10502 A67 2.13617 -0.00003 0.00001 -0.00047 -0.00046 2.13571 A68 2.04247 -0.00022 -0.00039 0.00003 -0.00036 2.04212 A69 2.09222 0.00010 0.00042 -0.00007 0.00035 2.09257 A70 2.08961 0.00002 -0.00030 0.00022 -0.00008 2.08952 A71 2.10136 -0.00012 -0.00012 -0.00015 -0.00027 2.10109 A72 2.06909 -0.00000 0.00040 -0.00020 0.00020 2.06929 A73 2.07436 0.00015 0.00019 0.00021 0.00040 2.07477 A74 2.13973 -0.00015 -0.00059 -0.00001 -0.00060 2.13913 A75 2.06121 0.00008 0.00038 0.00007 0.00045 2.06166 A76 2.10184 -0.00005 -0.00058 0.00008 -0.00050 2.10134 A77 2.12014 -0.00002 0.00020 -0.00014 0.00005 2.12019 A78 2.08122 -0.00007 -0.00016 -0.00016 -0.00033 2.08090 A79 2.11987 -0.00001 0.00021 -0.00009 0.00012 2.11999 A80 2.08209 0.00007 -0.00005 0.00025 0.00020 2.08229 A81 2.07948 -0.00019 -0.00002 -0.00035 -0.00036 2.07912 A82 2.05400 -0.00007 -0.00033 0.00023 -0.00009 2.05391 A83 2.14951 0.00025 0.00034 0.00015 0.00049 2.14999 A84 3.13778 0.00033 0.00543 -0.00330 0.00213 3.13991 A85 3.14129 0.00004 -0.00068 0.00014 -0.00054 3.14075 D1 -0.00024 0.00001 -0.00229 0.00406 0.00177 0.00153 D2 3.13623 0.00007 0.00327 0.00038 0.00365 3.13988 D3 0.00488 0.00000 0.00196 -0.00385 -0.00188 0.00299 D4 -3.12227 0.00001 0.00140 -0.00129 0.00011 -3.12215 D5 1.27914 -0.00019 -0.01562 -0.00270 -0.01831 1.26082 D6 -0.82061 -0.00029 -0.01485 -0.00500 -0.01985 -0.84046 D7 -2.92021 -0.00025 -0.01565 -0.00437 -0.02002 -2.94023 D8 0.00499 0.00005 0.00150 0.00062 0.00213 0.00712 D9 3.07764 -0.00009 -0.00249 -0.00457 -0.00711 3.07053 D10 -0.00674 -0.00004 -0.00113 -0.00104 -0.00217 -0.00891 D11 -3.13207 -0.00001 -0.00148 -0.00149 -0.00296 -3.13504 D12 -3.07309 0.00013 0.00352 0.00464 0.00813 -3.06497 D13 0.08476 0.00016 0.00317 0.00419 0.00734 0.09210 D14 -1.46304 0.00018 -0.00273 0.00552 0.00280 -1.46024 D15 2.67805 0.00018 -0.00236 0.00611 0.00375 2.68180 D16 0.63764 0.00021 -0.00241 0.00643 0.00401 0.64165 D17 1.59543 0.00001 -0.00775 -0.00071 -0.00845 1.58698 D18 -0.54667 0.00001 -0.00738 -0.00012 -0.00750 -0.55417 D19 -2.58707 0.00004 -0.00743 0.00020 -0.00725 -2.59432 D20 -0.00187 -0.00005 -0.00146 -0.00004 -0.00151 -0.00337 D21 3.13072 -0.00002 -0.00059 -0.00048 -0.00107 3.12965 D22 -0.00197 0.00002 0.00083 -0.00056 0.00028 -0.00169 D23 -3.13436 -0.00000 -0.00007 -0.00010 -0.00017 -3.13453 D24 0.00512 0.00001 0.00022 0.00093 0.00114 0.00626 D25 3.12964 -0.00003 0.00056 0.00139 0.00194 3.13158 D26 -0.00450 -0.00001 0.00194 -0.00307 -0.00112 -0.00563 D27 -3.14094 -0.00008 -0.00365 0.00064 -0.00301 3.13923 D28 0.00845 0.00002 -0.00038 0.00001 -0.00038 0.00808 D29 3.14080 0.00004 -0.00009 0.00117 0.00108 -3.14131 D30 1.11265 0.00021 -0.00139 -0.00053 -0.00192 1.11073 D31 -3.05540 0.00002 -0.00367 0.00182 -0.00185 -3.05725 D32 -0.93484 0.00008 -0.00233 0.00056 -0.00176 -0.93661 D33 -3.05667 0.00014 -0.00065 -0.00127 -0.00192 -3.05859 D34 -0.94153 -0.00005 -0.00294 0.00108 -0.00186 -0.94339 D35 1.17902 0.00001 -0.00159 -0.00018 -0.00177 1.17725 D36 -0.96955 0.00010 -0.00108 -0.00151 -0.00259 -0.97214 D37 1.14559 -0.00009 -0.00336 0.00084 -0.00252 1.14306 D38 -3.01704 -0.00003 -0.00202 -0.00041 -0.00243 -3.01948 D39 -1.00906 -0.00016 0.00246 -0.00067 0.00179 -1.00727 D40 1.12725 0.00007 0.00154 0.00150 0.00305 1.13029 D41 -3.09522 -0.00003 0.00140 0.00077 0.00217 -3.09305 D42 -3.11238 -0.00019 0.00289 -0.00286 0.00003 -3.11234 D43 -0.97607 0.00004 0.00198 -0.00069 0.00129 -0.97478 D44 1.08465 -0.00006 0.00184 -0.00142 0.00041 1.08506 D45 1.05275 -0.00014 0.00281 -0.00116 0.00166 1.05441 D46 -3.09414 0.00009 0.00190 0.00102 0.00292 -3.09122 D47 -1.03342 -0.00001 0.00175 0.00028 0.00204 -1.03137 D48 0.00575 -0.00010 -0.00165 -0.00039 -0.00204 0.00371 D49 -3.10750 -0.00013 -0.00151 -0.00003 -0.00154 -3.10905 D50 2.08116 -0.00001 -0.00073 -0.00062 -0.00135 2.07980 D51 -1.03210 -0.00005 -0.00059 -0.00026 -0.00085 -1.03295 D52 -2.09526 0.00014 -0.00010 -0.00092 -0.00101 -2.09627 D53 1.07467 0.00011 0.00004 -0.00056 -0.00051 1.07416 D54 1.01205 -0.00013 -0.00102 0.00357 0.00256 1.01460 D55 3.10743 -0.00012 -0.00083 0.00380 0.00297 3.11040 D56 -1.07982 -0.00019 -0.00089 0.00308 0.00219 -1.07763 D57 -1.13006 0.00023 0.00222 0.00130 0.00353 -1.12653 D58 0.96532 0.00024 0.00241 0.00153 0.00394 0.96926 D59 3.06125 0.00017 0.00235 0.00081 0.00316 3.06441 D60 3.08239 0.00002 0.00082 0.00239 0.00321 3.08559 D61 -1.10542 0.00003 0.00101 0.00261 0.00362 -1.10180 D62 0.99051 -0.00005 0.00095 0.00189 0.00284 0.99336 D63 2.25378 0.00009 0.00582 0.00323 0.00905 2.26283 D64 -0.89342 0.00017 0.01191 -0.00080 0.01110 -0.88232 D65 -1.88076 -0.00005 0.00370 0.00471 0.00841 -1.87235 D66 1.25522 0.00003 0.00979 0.00067 0.01047 1.26569 D67 0.19962 0.00003 0.00513 0.00365 0.00879 0.20840 D68 -2.94758 0.00011 0.01122 -0.00038 0.01084 -2.93674 D69 -0.00852 -0.00001 -0.00134 0.00304 0.00170 -0.00682 D70 -3.14015 -0.00004 -0.00166 0.00178 0.00013 -3.14002 D71 3.11706 -0.00002 -0.00071 0.00020 -0.00051 3.11655 D72 -0.01457 -0.00005 -0.00103 -0.00105 -0.00208 -0.01665 D73 3.01254 -0.00003 -0.00236 -0.00020 -0.00255 3.00999 D74 -0.13086 0.00001 -0.00180 0.00021 -0.00159 -0.13244 D75 -0.13952 0.00000 -0.00202 0.00112 -0.00090 -0.14042 D76 3.00026 0.00003 -0.00147 0.00153 0.00006 3.00033 D77 3.13518 0.00004 0.00023 0.00090 0.00113 3.13631 D78 -0.01790 0.00005 0.00015 0.00124 0.00139 -0.01651 D79 -0.00464 0.00001 -0.00031 0.00049 0.00018 -0.00445 D80 3.12547 0.00002 -0.00040 0.00084 0.00044 3.12592 D81 -3.13624 -0.00005 -0.00043 -0.00103 -0.00146 -3.13770 D82 -0.00142 -0.00003 0.00001 -0.00097 -0.00096 -0.00238 D83 0.00360 -0.00002 0.00011 -0.00063 -0.00052 0.00307 D84 3.13841 0.00001 0.00055 -0.00057 -0.00002 3.13839 D85 0.00237 0.00001 0.00028 0.00004 0.00032 0.00269 D86 3.13922 0.00000 0.00008 -0.00007 0.00001 3.13923 D87 -3.12788 -0.00000 0.00036 -0.00030 0.00006 -3.12782 D88 0.00897 -0.00001 0.00016 -0.00041 -0.00025 0.00872 D89 3.14115 -0.00002 -0.00006 -0.00048 -0.00054 3.14062 D90 0.00100 -0.00002 -0.00004 -0.00045 -0.00049 0.00051 D91 0.00427 -0.00001 0.00014 -0.00037 -0.00022 0.00405 D92 -3.13588 -0.00001 0.00016 -0.00034 -0.00018 -3.13606 D93 3.14101 0.00001 -0.00014 0.00034 0.00020 3.14121 D94 0.00154 0.00001 -0.00026 0.00036 0.00009 0.00164 D95 -0.00202 0.00001 -0.00016 0.00031 0.00016 -0.00186 D96 -3.14149 0.00000 -0.00028 0.00033 0.00005 -3.14144 D97 -0.00031 0.00001 0.00012 0.00023 0.00036 0.00004 D98 -3.13509 -0.00001 -0.00032 0.00017 -0.00015 -3.13524 D99 3.13914 0.00001 0.00024 0.00022 0.00047 3.13961 D100 0.00437 -0.00001 -0.00020 0.00015 -0.00004 0.00433 D101 -3.11969 -0.00001 0.00064 0.00066 0.00130 -3.11839 D102 0.01965 0.00000 -0.00002 0.00072 0.00071 0.02035 D103 -0.00496 0.00003 0.00051 0.00031 0.00082 -0.00413 D104 3.13438 0.00004 -0.00014 0.00037 0.00023 3.13461 D105 0.00040 -0.00001 -0.00112 -0.00243 -0.00355 -0.00315 D106 3.12020 -0.00000 -0.00120 -0.00058 -0.00178 3.11842 D107 -3.11380 -0.00005 -0.00100 -0.00209 -0.00309 -3.11689 D108 0.00600 -0.00005 -0.00109 -0.00024 -0.00132 0.00468 D109 -3.14105 -0.00002 -0.00021 -0.00035 -0.00056 3.14157 D110 0.00083 -0.00000 0.00028 -0.00028 0.00000 0.00084 D111 0.00282 -0.00003 0.00044 -0.00041 0.00003 0.00285 D112 -3.13849 -0.00001 0.00094 -0.00034 0.00060 -3.13788 D113 -3.13872 0.00000 -0.00004 0.00021 0.00017 -3.13854 D114 0.00007 0.00001 0.00004 0.00025 0.00029 0.00036 D115 0.00259 -0.00001 -0.00054 0.00014 -0.00040 0.00219 D116 3.14138 -0.00001 -0.00046 0.00018 -0.00028 3.14110 D117 -0.00167 -0.00000 -0.00001 -0.00005 -0.00007 -0.00173 D118 3.13555 0.00001 0.00028 0.00028 0.00056 3.13611 D119 -3.14042 -0.00001 -0.00009 -0.00009 -0.00019 -3.14061 D120 -0.00321 -0.00000 0.00020 0.00024 0.00044 -0.00277 D121 3.11739 0.00003 0.00076 0.00193 0.00269 3.12009 D122 -0.00270 0.00003 0.00084 0.00011 0.00095 -0.00175 D123 -0.01992 0.00003 0.00048 0.00160 0.00208 -0.01784 D124 -3.14001 0.00003 0.00056 -0.00022 0.00034 -3.13967 Item Value Threshold Converged? Maximum Force 0.000627 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.089927 0.000006 NO RMS Displacement 0.017414 0.000004 NO Predicted change in Energy=-3.487576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.896427 8.123233 6.742570 2 9 0 -1.898793 10.876472 2.929190 3 9 0 2.389252 9.395331 -0.051472 4 8 0 1.158999 8.375962 4.468031 5 7 0 1.097432 11.264535 4.981240 6 7 0 2.304500 11.030529 5.559760 7 7 0 2.400882 12.855000 4.202546 8 7 0 -0.470630 7.316637 6.517381 9 7 0 3.596276 3.992987 12.056149 10 6 0 3.039765 12.014041 5.058035 11 6 0 1.180083 12.344937 4.177459 12 6 0 -0.019265 10.366426 5.177656 13 6 0 0.013870 9.157145 4.209266 14 6 0 -1.283689 8.308048 4.402474 15 6 0 -1.277031 7.078038 3.495061 16 6 0 -1.427760 7.890068 5.835943 17 6 0 -2.148211 7.403230 8.104356 18 6 0 -0.855630 7.035840 7.811372 19 6 0 2.837866 4.511774 11.333198 20 6 0 0.089143 6.391679 8.724798 21 6 0 -0.209529 6.232328 10.087547 22 6 0 0.684729 5.617075 10.945199 23 6 0 1.913100 5.144768 10.454749 24 6 0 2.224494 5.301642 9.095611 25 6 0 1.320529 5.917755 8.246446 26 6 0 0.124488 9.641003 2.772781 27 6 0 1.220172 9.284304 1.985083 28 6 0 1.319859 9.756626 0.685256 29 6 0 0.364212 10.584917 0.116899 30 6 0 -0.730987 10.950969 0.892339 31 6 0 -0.828556 10.478423 2.190903 32 1 0 4.080003 12.129154 5.330674 33 1 0 0.333637 12.719899 3.617373 34 1 0 0.996039 7.920201 5.313924 35 1 0 -2.137837 8.940940 4.142819 36 1 0 -2.696587 7.277610 9.026805 37 1 0 -1.148560 6.602733 10.486790 38 1 0 0.444314 5.501375 11.996607 39 1 0 3.172799 4.937312 8.714955 40 1 0 1.559720 6.033194 7.194924 41 1 0 1.989070 8.641828 2.394614 42 1 0 0.477665 10.934058 -0.902716 43 1 0 -1.507471 11.600192 0.504200 44 1 0 -0.940696 10.939297 5.051871 45 1 0 0.026940 10.006264 6.208152 46 1 0 -0.398945 6.461024 3.700312 47 1 0 -2.171431 6.472541 3.657713 48 1 0 -1.251159 7.373666 2.443115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808062 0.000000 3 F 8.701473 5.428209 0.000000 4 O 4.656595 4.239183 4.793593 0.000000 5 N 5.377823 3.652241 5.521857 2.934455 0.000000 6 N 6.074623 4.960977 5.845252 3.090432 1.358844 7 N 7.543396 4.901348 5.483257 4.655592 2.198846 8 N 2.566281 5.252351 7.459875 2.824482 4.517129 9 N 9.351377 12.683829 13.313028 9.095622 10.448635 10 C 7.294822 5.496853 5.778223 4.137754 2.083342 11 C 6.404726 3.632360 5.295859 3.979654 1.349135 12 C 3.969752 2.974621 5.838472 2.419467 1.446441 13 C 3.994550 2.872796 4.883959 1.410151 2.492217 14 C 2.848004 3.024189 5.874548 2.444512 3.839990 15 C 3.776398 3.890360 5.602622 2.926691 5.037217 16 C 1.741643 4.194007 7.176144 2.966243 4.300481 17 C 1.712511 6.237625 9.543299 5.010659 5.932768 18 C 2.547472 6.298758 8.827274 4.127056 5.450318 19 C 8.185269 11.557364 12.396011 8.054878 9.432723 20 C 3.980092 7.593045 9.556953 4.816850 6.227006 21 C 4.688690 8.698492 10.934256 6.168225 7.287361 22 C 6.063629 9.929363 11.751910 7.056210 8.223925 23 C 6.766320 10.198872 11.343486 6.844712 8.250828 24 C 6.302540 9.279277 10.022702 5.656963 7.331740 25 C 4.990841 7.951485 9.060416 4.510576 6.268924 26 C 5.214285 2.375818 3.628487 2.354658 2.908567 27 C 6.397511 3.626883 2.350879 2.644589 3.593513 28 C 7.558841 4.080320 1.347926 4.030073 4.558370 29 C 7.784033 3.621488 2.354623 4.944038 4.966015 30 C 6.849118 2.349059 3.612019 4.794609 4.490050 31 C 5.526362 1.359748 4.068861 3.681851 3.480429 32 H 8.167706 6.563713 6.268965 4.833515 3.124963 33 H 6.428803 2.975829 5.360851 4.502736 2.135790 34 H 4.151330 4.775620 5.736246 0.974582 3.362369 35 H 2.828924 2.297024 6.188140 3.360668 4.070505 36 H 2.443920 7.125251 10.619116 6.070778 6.830575 37 H 4.402970 8.714643 11.461661 6.685404 7.555658 38 H 6.755709 10.798142 12.810226 8.090333 9.102525 39 H 7.132734 9.719554 9.866008 5.823750 7.634233 40 H 4.942685 7.322236 8.031335 3.617331 5.699214 41 H 6.560620 4.516069 2.590608 2.249168 3.790018 42 H 8.816781 4.509365 2.597396 5.987737 5.925729 43 H 7.275692 2.560757 4.511611 5.763477 5.190575 44 H 3.822769 2.329736 6.286214 3.364562 2.065124 45 H 3.518165 3.900936 6.718381 2.639596 2.057793 46 H 4.272667 4.726558 5.519066 2.585260 5.191689 47 H 3.573058 4.472101 6.565103 3.920636 5.949823 48 H 4.664125 3.595184 4.854142 3.303595 5.205461 6 7 8 9 10 6 N 0.000000 7 N 2.275964 0.000000 8 N 4.734066 6.654135 0.000000 9 N 9.664303 11.901400 7.633107 0.000000 10 C 1.326514 1.359133 6.043027 10.659297 0.000000 11 C 2.214213 1.323308 5.786527 11.733151 2.084065 12 C 2.446818 3.605683 3.361519 10.050200 3.476580 13 C 3.252751 4.401364 2.991589 10.053643 4.247153 14 C 4.650410 5.855835 2.473216 10.050500 5.732051 15 C 5.719486 6.884829 3.137137 10.322736 6.741049 16 C 4.885543 6.478968 1.307394 8.894894 6.129525 17 C 6.281632 8.101861 2.310901 7.761801 7.579891 18 C 5.568996 7.582289 1.378943 6.862692 6.894741 19 C 8.724175 10.983923 6.481164 1.169181 9.782763 20 C 6.036903 8.220062 2.457963 5.399222 7.332277 21 C 7.060023 9.236193 3.740319 4.834686 8.323588 22 C 7.805901 10.039726 4.881489 3.514111 9.007002 23 C 7.665265 9.938594 5.089406 2.593099 8.807997 24 C 6.732666 9.001467 4.239242 3.515558 7.875468 25 C 5.858920 8.102201 2.855659 4.837106 7.091294 26 C 3.801379 4.189985 4.447345 11.407643 4.399151 27 C 4.123516 4.365901 5.222284 11.621973 4.495043 28 C 5.133530 4.810391 6.570623 12.949858 5.212983 29 C 5.795518 5.098413 7.234970 14.015901 5.797914 30 C 5.568243 4.938766 6.702034 13.848082 5.718541 31 C 4.633579 4.485989 5.370607 12.608057 5.053957 32 H 2.100445 2.149179 6.728808 10.567082 1.081516 33 H 3.242089 2.152715 6.184831 12.570471 3.145929 34 H 3.383289 5.249855 1.990909 8.224466 4.582774 35 H 5.109643 5.993613 3.325130 10.953679 6.090085 36 H 7.149522 8.964649 3.354641 7.717888 8.431528 37 H 7.470249 9.548879 4.089676 5.638008 8.734742 38 H 8.687050 10.892720 5.844161 3.494802 9.863822 39 H 6.916392 9.145899 4.874945 3.497809 7.966860 40 H 5.310538 7.496594 2.495719 5.651683 6.521301 41 H 3.977881 4.603154 4.980308 10.841591 4.423753 42 H 6.716415 5.783813 8.309203 15.027854 6.577330 43 H 6.357226 5.525172 7.455349 14.743314 6.448723 44 H 3.285966 3.944289 3.936033 10.857958 4.123007 45 H 2.580079 4.215845 2.752689 9.115851 3.798823 46 H 5.625525 6.998157 2.945011 9.585041 6.671142 47 H 6.665357 7.870112 3.432626 10.485626 7.734707 48 H 5.977360 6.817479 4.148749 11.284371 6.839804 11 12 13 14 15 11 C 0.000000 12 C 2.520583 0.000000 13 C 3.394567 1.549593 0.000000 14 C 4.734689 2.537044 1.562675 0.000000 15 C 5.851778 3.902127 2.549352 1.528518 0.000000 16 C 5.421925 2.923961 2.515921 1.500099 2.482305 17 C 7.135722 4.677447 4.787748 3.907688 4.702159 18 C 6.748034 4.327675 4.269793 3.663651 4.337038 19 C 10.738310 8.962748 8.961296 8.912567 9.217075 20 C 7.570319 5.328469 5.295611 4.923376 5.448639 21 C 8.615344 6.421370 6.569524 6.146747 6.731690 22 C 9.555722 7.504432 7.639041 7.343246 7.841395 23 C 9.580403 7.671210 7.662395 7.540281 7.896311 24 C 8.653729 6.785047 6.605160 6.585694 6.839768 25 C 7.608223 5.568051 5.338523 5.222220 5.537981 26 C 3.224695 2.516013 1.519817 2.532909 3.009109 27 C 3.765049 3.591617 2.533441 3.614716 3.658369 28 C 4.349065 4.727236 3.805736 4.763879 4.670511 29 C 4.500163 5.079966 4.348418 5.125023 5.138469 30 C 4.048129 4.383170 3.843777 4.428494 4.698076 31 C 3.385987 3.096480 2.555239 3.131887 3.669410 32 H 3.128259 4.464820 5.159829 6.650684 7.588218 33 H 1.082018 2.845674 3.625715 4.764090 5.868544 34 H 4.572058 2.652061 1.927422 2.485624 3.030569 35 H 4.753629 2.755221 2.163562 1.094322 2.151971 36 H 8.013896 5.614694 5.838485 4.943938 5.714469 37 H 8.843254 6.605119 6.876305 6.320226 7.009043 38 H 10.417043 8.389382 8.613514 8.278543 8.816188 39 H 8.912502 7.223367 6.934483 7.058303 7.185470 40 H 7.006235 5.033832 4.589431 4.588869 4.777849 41 H 4.188796 3.840959 2.731286 3.854071 3.784684 42 H 5.319036 6.126995 5.431840 6.176029 6.106414 43 H 4.611986 5.057482 4.691531 5.107330 5.426622 44 H 2.690376 1.092264 2.190262 2.731818 4.176853 45 H 3.304973 1.092599 2.171801 2.803954 4.199489 46 H 6.110764 4.192715 2.774620 2.165018 1.092643 47 H 6.781432 4.701530 3.505260 2.170678 1.092261 48 H 5.799347 4.236967 2.810762 2.170994 1.093003 16 17 18 19 20 16 C 0.000000 17 C 2.429353 0.000000 18 C 2.226962 1.375347 0.000000 19 C 7.734872 6.606580 5.693512 0.000000 20 C 3.590494 2.532575 1.463518 4.230044 0.000000 21 C 4.723169 3.010406 2.498810 3.714643 1.404166 22 C 5.977759 4.391616 3.769147 2.451170 2.425884 23 C 6.327036 5.207614 4.269597 1.423919 2.806125 24 C 5.537540 4.951748 3.760834 2.450900 2.425986 25 C 4.153749 3.776106 2.484969 3.715795 1.403473 26 C 3.854634 6.212767 5.756293 10.341767 6.781288 27 C 4.876941 7.233943 6.581047 10.619850 7.420934 28 C 6.128868 8.521092 7.932021 11.966264 8.801805 29 C 6.571213 8.957392 8.560893 12.992590 9.578875 30 C 5.856093 8.161382 7.950899 12.775425 9.099844 31 C 4.510536 6.794646 6.591038 11.516297 7.761149 32 H 6.968543 8.295680 7.513733 9.777407 7.769534 33 H 5.599271 7.386444 7.163275 11.540296 8.135843 34 H 2.479559 4.235573 3.232340 7.158307 3.846154 35 H 2.115469 4.249522 4.328019 9.801872 5.696728 36 H 3.488070 1.080468 2.219201 6.602989 2.938771 37 H 4.833794 2.704827 2.726031 4.580405 2.163577 38 H 6.867627 5.048550 4.643342 2.673671 3.409329 39 H 6.178399 5.896331 4.631254 2.673660 3.409430 40 H 3.770921 4.056207 2.686861 4.590609 2.152121 41 H 4.907403 7.159075 6.325565 9.883121 6.981699 42 H 7.635840 10.024436 9.638938 14.019054 10.652380 43 H 6.496064 8.705596 8.640195 13.652648 9.861846 44 H 3.185875 4.824887 4.781115 9.749137 5.935638 45 H 2.594798 3.886214 3.488934 8.022271 4.404839 46 H 2.767949 4.831488 4.176097 8.516893 5.048614 47 H 2.703168 4.543056 4.393350 9.372872 5.549062 48 H 3.436443 5.731947 5.393399 10.195299 6.497711 21 22 23 24 25 21 C 0.000000 22 C 1.383402 0.000000 23 C 2.413127 1.404461 0.000000 24 C 2.788294 2.427210 1.403150 0.000000 25 C 2.414474 2.788892 2.413556 1.384857 0.000000 26 C 8.076907 9.126570 9.078981 7.950991 6.727117 27 C 8.775450 9.696336 9.452573 8.211569 7.109739 28 C 10.156908 11.081773 10.819619 9.560299 8.479889 29 C 10.894404 11.917813 11.784117 10.582576 9.422658 30 C 10.348398 11.467985 11.495340 10.389583 9.144663 31 C 8.987185 10.127212 10.210568 9.153970 7.879585 32 H 8.706347 9.244347 8.929348 8.014524 7.395803 33 H 9.178603 10.211288 10.326036 9.413659 8.286823 34 H 5.204785 6.092008 5.913722 4.760999 3.565778 35 H 6.811369 8.080058 8.406038 7.536881 6.159521 36 H 2.898835 4.227400 5.276102 5.303416 4.312237 37 H 1.085529 2.131340 3.391232 3.873720 3.403635 38 H 2.146232 1.084733 2.159127 3.409503 3.873607 39 H 3.873141 3.409774 2.157953 1.084858 2.147481 40 H 3.396640 3.873413 3.397151 2.142360 1.084545 41 H 8.355880 9.163129 8.786408 7.491036 6.489334 42 H 11.973487 12.987929 12.828421 11.607846 10.468089 43 H 11.060703 12.231839 12.344481 11.287676 10.011495 44 H 6.931681 8.105516 8.420916 7.625840 6.366659 45 H 5.417399 6.491324 6.724978 5.941392 4.748044 46 H 6.394134 7.373940 7.259511 6.110307 4.890712 47 H 6.726777 7.873813 8.040278 7.089845 5.792930 48 H 7.799037 8.894869 8.897572 7.786472 6.512442 26 27 28 29 30 26 C 0.000000 27 C 1.395789 0.000000 28 C 2.408327 1.386570 0.000000 29 C 2.828808 2.431949 1.386490 0.000000 30 C 2.446203 2.789066 2.382290 1.390958 0.000000 31 C 1.395760 2.380246 2.720965 2.394897 1.385312 32 H 5.327270 5.240685 5.901457 6.585987 6.650756 33 H 3.199480 3.905589 4.283798 4.100293 3.418822 34 H 3.190324 3.604468 4.990178 5.874435 5.631926 35 H 2.735910 4.006238 4.957392 5.017065 4.072476 36 H 7.256508 8.303835 9.584299 9.984649 9.139294 37 H 8.387948 9.223921 10.588210 11.210750 10.542059 38 H 10.115225 10.730476 12.116947 12.921931 12.425143 39 H 8.168619 8.246226 9.546477 10.663497 10.611170 40 H 5.884856 6.150402 7.503150 8.499757 8.315914 41 H 2.148960 1.082448 2.147679 3.406427 3.871392 42 H 3.912289 3.407696 2.148789 1.083691 2.164105 43 H 3.412941 3.872517 3.380134 2.164251 1.084006 44 H 2.830977 4.100432 5.057286 5.116866 4.164831 45 H 3.456111 4.447397 5.677705 6.127965 5.452044 46 H 3.353590 3.678921 4.786005 5.516317 5.306088 47 H 4.011671 4.712395 5.640019 5.989865 5.456967 48 H 2.672434 3.157184 3.921569 4.281687 3.933521 31 32 33 34 35 31 C 0.000000 32 H 6.056156 0.000000 33 H 2.899953 4.161687 0.000000 34 H 4.430226 5.217892 5.133630 0.000000 35 H 2.808566 7.087823 4.545856 3.497796 0.000000 36 H 7.775879 9.117074 8.250013 5.275784 5.189624 37 H 9.162156 9.190469 9.316948 5.752701 6.833143 38 H 11.069916 10.078708 11.060330 7.128350 8.954334 39 H 9.448703 7.999935 9.727016 5.020251 8.070707 40 H 7.106627 6.854778 7.682068 2.723361 5.607340 41 H 3.369510 5.015366 4.567960 3.166895 4.491886 42 H 3.388849 7.297962 4.862219 6.928107 6.022524 43 H 2.136412 7.402332 3.786194 6.553116 4.550662 44 H 2.900020 5.167292 2.617680 3.596465 2.500590 45 H 4.134380 4.658750 3.764308 2.467885 3.175968 46 H 4.313047 7.405859 6.302148 2.584361 3.060970 47 H 4.472352 8.595144 6.731008 3.856374 2.515840 48 H 3.143520 7.705449 5.698479 3.686481 2.476195 36 37 38 39 40 36 H 0.000000 37 H 2.232353 0.000000 38 H 4.673328 2.455562 0.000000 39 H 6.326447 4.958545 4.304886 0.000000 40 H 4.797969 4.300644 4.958137 2.472544 0.000000 41 H 8.234223 8.915488 10.219931 7.421007 5.480172 42 H 11.047212 12.293325 13.996703 11.650077 9.526862 43 H 9.629824 11.169400 13.156004 11.563536 9.228483 44 H 5.682536 6.956101 8.928529 8.146340 5.908859 45 H 4.775768 5.592188 7.346730 6.471071 4.371318 46 H 5.858114 6.829223 8.394077 6.342373 4.028861 47 H 5.454455 6.906483 8.793318 7.516210 5.160075 48 H 6.741177 8.081186 9.881766 8.052527 5.681337 41 42 43 44 45 41 H 0.000000 42 H 4.290811 0.000000 43 H 4.954935 2.522679 0.000000 44 H 4.574156 6.121183 4.630261 0.000000 45 H 4.500523 7.185291 6.118013 1.773092 0.000000 46 H 3.487602 6.477990 6.152642 4.709048 4.363412 47 H 4.859114 6.907992 6.056260 4.838419 4.881063 48 H 3.479895 5.182646 4.657103 4.428964 4.768607 46 47 48 46 H 0.000000 47 H 1.773035 0.000000 48 H 1.771927 1.770360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389720 0.0703522 0.0647442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9487488370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.022012 -0.005148 0.004197 Rot= 1.000000 0.000135 0.000219 -0.000556 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2380 2211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2786 2671. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28937296 A.U. after 9 cycles NFock= 9 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 -0.000092956 0.000106331 0.000202680 2 9 0.000106367 0.000058612 -0.000047015 3 9 0.000139427 -0.000060462 -0.000066777 4 8 -0.000088504 -0.000460364 -0.000046858 5 7 0.000025472 0.000424889 0.000088457 6 7 0.000088447 -0.000009819 -0.000100520 7 7 0.000151103 0.000155935 -0.000159001 8 7 0.000173216 0.000064258 -0.000040667 9 7 0.000227987 -0.000184984 0.000137637 10 6 0.000103800 -0.000202117 0.000155406 11 6 -0.000221740 -0.000057135 -0.000121260 12 6 -0.000146384 0.000000423 0.000210232 13 6 0.000207483 0.000097488 0.000003765 14 6 -0.000486880 -0.000321712 -0.000165038 15 6 0.000084951 0.000087754 -0.000031115 16 6 0.000358488 -0.000076346 -0.000028069 17 6 -0.000117590 -0.000053879 -0.000052448 18 6 -0.000064151 0.000125786 -0.000053028 19 6 -0.000400416 0.000347204 -0.000221053 20 6 -0.000064776 0.000040543 -0.000019155 21 6 -0.000128841 0.000064477 0.000183533 22 6 -0.000072031 -0.000032144 0.000272965 23 6 0.000074865 -0.000070117 -0.000051366 24 6 0.000226037 -0.000078904 -0.000149954 25 6 0.000147090 -0.000054529 -0.000049485 26 6 -0.000058558 0.000058892 0.000144603 27 6 -0.000029751 0.000085205 -0.000036989 28 6 -0.000029957 -0.000003663 0.000074943 29 6 -0.000141327 0.000086073 0.000108657 30 6 -0.000033663 0.000048542 -0.000097159 31 6 -0.000010381 -0.000307905 -0.000134664 32 1 -0.000020914 0.000008948 0.000001547 33 1 -0.000074363 -0.000031830 0.000242132 34 1 0.000010163 0.000236301 0.000027717 35 1 0.000049505 -0.000083093 0.000045643 36 1 -0.000015943 -0.000038328 -0.000016593 37 1 0.000076609 -0.000060130 -0.000016954 38 1 -0.000051139 0.000027445 -0.000042458 39 1 -0.000024541 0.000011672 -0.000043148 40 1 0.000018984 -0.000011471 0.000008773 41 1 0.000044298 -0.000055532 -0.000021640 42 1 -0.000010533 0.000007374 -0.000018195 43 1 0.000048699 -0.000006827 -0.000006543 44 1 0.000193584 -0.000086338 0.000048530 45 1 -0.000141242 0.000124388 -0.000087265 46 1 -0.000036509 -0.000040418 -0.000001841 47 1 0.000019635 0.000080269 -0.000015347 48 1 -0.000013117 0.000039239 -0.000015616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486880 RMS 0.000135270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428787 RMS 0.000089608 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 2 3 4 5 6 7 8 9 10 DE= -2.77D-05 DEPred=-3.49D-06 R= 7.94D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 7.7534D-01 1.4950D-01 Trust test= 7.94D+00 RLast= 4.98D-02 DXMaxT set to 4.61D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00024 0.00382 0.00480 0.00682 0.00799 Eigenvalues --- 0.00938 0.01196 0.01269 0.01530 0.01567 Eigenvalues --- 0.01691 0.01806 0.01833 0.01933 0.02048 Eigenvalues --- 0.02056 0.02099 0.02124 0.02133 0.02157 Eigenvalues --- 0.02173 0.02174 0.02189 0.02203 0.02209 Eigenvalues --- 0.02218 0.02230 0.02235 0.02243 0.02256 Eigenvalues --- 0.02258 0.02273 0.02403 0.02450 0.02497 Eigenvalues --- 0.02766 0.03071 0.04108 0.04461 0.05015 Eigenvalues --- 0.05131 0.05399 0.05590 0.05629 0.05743 Eigenvalues --- 0.05915 0.07080 0.08054 0.09676 0.12604 Eigenvalues --- 0.15703 0.15884 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16017 0.16094 0.16192 0.17426 Eigenvalues --- 0.18431 0.18986 0.20328 0.22010 0.22354 Eigenvalues --- 0.22496 0.22901 0.23376 0.23517 0.23807 Eigenvalues --- 0.23864 0.24517 0.24670 0.24959 0.24972 Eigenvalues --- 0.25001 0.25008 0.25177 0.25534 0.26250 Eigenvalues --- 0.27685 0.28310 0.29546 0.29700 0.30043 Eigenvalues --- 0.31032 0.33494 0.34343 0.34371 0.34487 Eigenvalues --- 0.34550 0.34672 0.34738 0.35098 0.35280 Eigenvalues --- 0.35395 0.35435 0.35486 0.35530 0.35572 Eigenvalues --- 0.35710 0.35736 0.35945 0.36364 0.37054 Eigenvalues --- 0.38554 0.40261 0.41443 0.41769 0.42275 Eigenvalues --- 0.43130 0.43422 0.44706 0.45167 0.45985 Eigenvalues --- 0.46678 0.46689 0.46896 0.47079 0.47236 Eigenvalues --- 0.47662 0.48034 0.49070 0.49916 0.51759 Eigenvalues --- 0.52988 0.53545 0.53621 0.57582 0.58667 Eigenvalues --- 0.62917 0.66218 1.22286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.12039370D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94994 1.45689 -2.00000 0.00001 0.18421 RFO-DIIS coefs: 0.22940 0.12920 -0.01206 0.08864 -0.02624 Iteration 1 RMS(Cart)= 0.06274680 RMS(Int)= 0.00191753 Iteration 2 RMS(Cart)= 0.00310366 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00001054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29123 0.00020 0.00120 0.00001 0.00121 3.29244 R2 3.23618 -0.00012 -0.00048 0.00045 -0.00004 3.23614 R3 2.56955 -0.00009 -0.00019 0.00160 0.00141 2.57096 R4 2.54721 0.00016 0.00003 -0.00118 -0.00114 2.54607 R5 2.66480 0.00006 0.00005 -0.00113 -0.00108 2.66372 R6 1.84169 -0.00009 -0.00040 -0.00073 -0.00113 1.84056 R7 2.56784 0.00005 0.00042 -0.00085 -0.00043 2.56742 R8 2.54949 -0.00012 -0.00029 0.00077 0.00048 2.54998 R9 2.73338 0.00021 0.00046 -0.00135 -0.00089 2.73249 R10 2.50675 -0.00005 -0.00011 0.00032 0.00021 2.50696 R11 2.56839 0.00022 0.00039 0.00027 0.00066 2.56905 R12 2.50069 0.00023 0.00070 -0.00104 -0.00033 2.50036 R13 2.47062 -0.00003 -0.00011 0.00039 0.00028 2.47090 R14 2.60582 0.00003 0.00016 -0.00032 -0.00017 2.60566 R15 2.20943 0.00031 0.00030 0.00009 0.00039 2.20982 R16 2.04377 -0.00002 0.00004 -0.00015 -0.00011 2.04366 R17 2.04472 -0.00008 -0.00031 -0.00024 -0.00056 2.04416 R18 2.92831 0.00043 0.00137 0.00157 0.00293 2.93124 R19 2.06408 -0.00021 -0.00075 -0.00029 -0.00104 2.06304 R20 2.06471 -0.00013 -0.00046 0.00028 -0.00018 2.06453 R21 2.95303 0.00015 0.00112 0.00281 0.00393 2.95696 R22 2.87204 0.00007 0.00083 -0.00066 0.00017 2.87220 R23 2.88848 -0.00010 -0.00018 -0.00084 -0.00101 2.88747 R24 2.83478 -0.00004 0.00048 -0.00009 0.00039 2.83517 R25 2.06797 -0.00010 -0.00049 0.00023 -0.00027 2.06770 R26 2.06480 -0.00001 0.00004 -0.00018 -0.00014 2.06466 R27 2.06407 -0.00006 -0.00041 -0.00006 -0.00047 2.06360 R28 2.06548 0.00003 0.00016 -0.00006 0.00010 2.06558 R29 2.59903 0.00005 -0.00004 0.00005 0.00001 2.59904 R30 2.04179 -0.00000 0.00009 -0.00008 0.00001 2.04179 R31 2.76565 0.00002 -0.00015 0.00047 0.00033 2.76598 R32 2.69082 -0.00024 -0.00090 -0.00013 -0.00103 2.68979 R33 2.65349 0.00017 0.00063 -0.00002 0.00060 2.65409 R34 2.65218 0.00021 0.00097 0.00019 0.00116 2.65334 R35 2.61425 -0.00003 -0.00037 0.00009 -0.00028 2.61398 R36 2.05135 -0.00009 -0.00032 -0.00007 -0.00039 2.05096 R37 2.65405 0.00016 0.00085 0.00005 0.00090 2.65494 R38 2.04985 -0.00003 -0.00003 -0.00005 -0.00008 2.04976 R39 2.65157 0.00014 0.00054 -0.00000 0.00054 2.65211 R40 2.61700 -0.00006 -0.00043 0.00005 -0.00038 2.61662 R41 2.05009 -0.00001 0.00012 -0.00002 0.00010 2.05019 R42 2.04949 -0.00001 -0.00001 -0.00004 -0.00006 2.04944 R43 2.63766 0.00007 0.00034 -0.00014 0.00020 2.63786 R44 2.63760 -0.00003 -0.00013 -0.00088 -0.00101 2.63659 R45 2.62024 -0.00001 0.00020 0.00019 0.00039 2.62063 R46 2.04553 0.00006 0.00010 0.00018 0.00028 2.04581 R47 2.62009 0.00007 0.00034 0.00045 0.00080 2.62088 R48 2.62853 -0.00013 -0.00039 -0.00025 -0.00064 2.62789 R49 2.04788 0.00002 0.00008 0.00012 0.00021 2.04809 R50 2.61786 0.00004 0.00008 -0.00018 -0.00010 2.61776 R51 2.04847 -0.00004 -0.00015 -0.00004 -0.00018 2.04829 A1 1.56002 -0.00002 0.00026 -0.00017 0.00009 1.56012 A2 1.85725 -0.00018 -0.00110 0.00002 -0.00108 1.85616 A3 1.91467 0.00007 -0.00048 0.00079 0.00029 1.91496 A4 2.11889 0.00006 -0.00074 0.00426 0.00347 2.12236 A5 2.24648 -0.00014 0.00095 -0.00602 -0.00510 2.24138 A6 1.77589 0.00003 0.00136 -0.00139 -0.00001 1.77588 A7 1.77940 -0.00007 0.00103 -0.00091 0.00011 1.77951 A8 1.95414 -0.00012 -0.00067 0.00002 -0.00064 1.95350 A9 2.02225 -0.00002 -0.00157 0.00137 -0.00020 2.02205 A10 2.11378 0.00001 0.00078 -0.00065 0.00013 2.11391 A11 2.14712 0.00001 0.00079 -0.00074 0.00005 2.14717 A12 1.93252 -0.00001 -0.00035 0.00015 -0.00019 1.93233 A13 2.13884 -0.00015 -0.00089 -0.00303 -0.00392 2.13491 A14 2.21171 0.00016 0.00122 0.00291 0.00412 2.21583 A15 1.96403 0.00014 -0.00122 0.00143 0.00020 1.96423 A16 1.88598 -0.00015 0.00091 -0.00643 -0.00552 1.88046 A17 1.87559 0.00005 0.00059 0.00812 0.00871 1.88430 A18 1.93411 0.00008 0.00042 -0.00054 -0.00013 1.93397 A19 1.90844 -0.00009 0.00060 -0.00172 -0.00111 1.90733 A20 1.89355 -0.00004 -0.00132 -0.00070 -0.00202 1.89153 A21 1.91240 0.00002 0.00070 0.00164 0.00234 1.91474 A22 1.92900 -0.00010 -0.00135 -0.00176 -0.00311 1.92589 A23 1.86576 -0.00003 0.00020 -0.00104 -0.00084 1.86491 A24 1.90605 0.00001 0.00035 -0.00037 -0.00002 1.90603 A25 1.92173 0.00015 -0.00037 0.00272 0.00235 1.92408 A26 1.92867 -0.00004 0.00047 -0.00115 -0.00069 1.92798 A27 1.93931 -0.00004 -0.00079 -0.00049 -0.00127 1.93804 A28 1.92761 -0.00026 -0.00103 -0.00461 -0.00564 1.92198 A29 1.88023 0.00013 0.00107 0.00036 0.00143 1.88166 A30 1.92142 0.00025 0.00171 0.00276 0.00447 1.92589 A31 1.90491 -0.00010 -0.00067 0.00092 0.00024 1.90516 A32 1.88906 0.00003 -0.00030 0.00111 0.00080 1.88986 A33 1.92453 0.00008 0.00026 0.00047 0.00073 1.92526 A34 1.93277 -0.00006 -0.00060 -0.00009 -0.00069 1.93208 A35 1.93243 -0.00005 0.00006 -0.00071 -0.00064 1.93179 A36 1.89341 -0.00000 0.00016 0.00018 0.00034 1.89375 A37 1.89073 0.00001 0.00037 -0.00015 0.00022 1.89095 A38 1.88877 0.00002 -0.00025 0.00031 0.00006 1.88883 A39 1.98749 0.00005 -0.00010 0.00006 -0.00004 1.98745 A40 2.14257 -0.00006 -0.00074 0.00201 0.00126 2.14382 A41 2.15312 0.00000 0.00084 -0.00205 -0.00123 2.15189 A42 1.93214 -0.00001 -0.00059 0.00007 -0.00052 1.93162 A43 2.10138 0.00000 0.00038 -0.00002 0.00036 2.10174 A44 2.24953 0.00001 0.00022 -0.00008 0.00014 2.24967 A45 1.99095 0.00011 0.00109 0.00002 0.00110 1.99206 A46 2.08871 -0.00009 -0.00062 -0.00030 -0.00091 2.08780 A47 2.20349 -0.00002 -0.00047 0.00029 -0.00018 2.20331 A48 2.11573 -0.00001 -0.00039 0.00022 -0.00017 2.11556 A49 2.09705 -0.00007 -0.00036 -0.00018 -0.00055 2.09650 A50 2.07041 0.00007 0.00075 -0.00004 0.00072 2.07112 A51 2.11139 -0.00004 -0.00041 0.00009 -0.00032 2.11107 A52 2.09695 0.00004 0.00044 -0.00032 0.00013 2.09708 A53 2.07479 -0.00000 -0.00003 0.00023 0.00020 2.07498 A54 2.09259 -0.00010 -0.00066 -0.00009 -0.00075 2.09184 A55 2.10027 -0.00002 -0.00043 0.00021 -0.00022 2.10005 A56 2.09031 0.00012 0.00109 -0.00012 0.00097 2.09128 A57 2.09680 -0.00012 -0.00067 -0.00023 -0.00090 2.09590 A58 2.09803 -0.00007 -0.00070 0.00017 -0.00053 2.09750 A59 2.08835 0.00019 0.00137 0.00006 0.00143 2.08978 A60 2.09304 -0.00013 -0.00096 0.00002 -0.00094 2.09210 A61 2.09015 0.00012 0.00105 -0.00031 0.00074 2.09089 A62 2.10000 0.00002 -0.00010 0.00029 0.00020 2.10019 A63 2.11058 0.00000 -0.00010 -0.00004 -0.00013 2.11045 A64 2.08061 0.00002 0.00043 -0.00063 -0.00020 2.08041 A65 2.09197 -0.00002 -0.00033 0.00067 0.00034 2.09231 A66 2.10502 -0.00012 0.00055 -0.00002 0.00053 2.10554 A67 2.13571 0.00025 0.00009 0.00013 0.00022 2.13593 A68 2.04212 -0.00012 -0.00061 -0.00008 -0.00068 2.04144 A69 2.09257 0.00006 0.00039 0.00005 0.00045 2.09302 A70 2.08952 0.00001 -0.00001 -0.00022 -0.00023 2.08929 A71 2.10109 -0.00007 -0.00038 0.00017 -0.00022 2.10087 A72 2.06929 -0.00003 0.00003 0.00038 0.00041 2.06971 A73 2.07477 0.00005 0.00034 0.00015 0.00049 2.07525 A74 2.13913 -0.00003 -0.00037 -0.00054 -0.00090 2.13823 A75 2.06166 0.00001 0.00021 0.00051 0.00072 2.06237 A76 2.10134 0.00000 -0.00014 -0.00080 -0.00094 2.10040 A77 2.12019 -0.00002 -0.00006 0.00029 0.00022 2.12041 A78 2.08090 -0.00002 -0.00018 -0.00068 -0.00086 2.08003 A79 2.11999 -0.00002 -0.00006 0.00044 0.00038 2.12037 A80 2.08229 0.00004 0.00024 0.00023 0.00048 2.08277 A81 2.07912 -0.00001 -0.00035 -0.00076 -0.00111 2.07801 A82 2.05391 -0.00009 -0.00024 0.00001 -0.00022 2.05368 A83 2.14999 0.00010 0.00055 0.00072 0.00127 2.15126 A84 3.13991 0.00014 0.00067 0.00609 0.00676 3.14667 A85 3.14075 0.00008 0.00043 0.00040 0.00083 3.14158 D1 0.00153 -0.00008 -0.00167 -0.00056 -0.00222 -0.00069 D2 3.13988 -0.00005 0.00198 0.00588 0.00785 -3.13546 D3 0.00299 0.00009 0.00176 0.00032 0.00207 0.00507 D4 -3.12215 0.00004 0.00104 0.00242 0.00346 -3.11869 D5 1.26082 -0.00019 -0.00852 -0.00957 -0.01810 1.24273 D6 -0.84046 -0.00015 -0.00855 -0.00906 -0.01760 -0.85807 D7 -2.94023 -0.00002 -0.00847 -0.00603 -0.01449 -2.95472 D8 0.00712 -0.00003 0.00104 -0.00156 -0.00051 0.00661 D9 3.07053 -0.00008 -0.00205 -0.01380 -0.01596 3.05457 D10 -0.00891 0.00003 -0.00094 0.00126 0.00032 -0.00859 D11 -3.13504 0.00009 0.00040 -0.00066 -0.00025 -3.13528 D12 -3.06497 0.00007 0.00264 0.01402 0.01659 -3.04838 D13 0.09210 0.00014 0.00398 0.01209 0.01602 0.10812 D14 -1.46024 0.00018 0.00144 0.07099 0.07244 -1.38780 D15 2.68180 0.00009 0.00109 0.07525 0.07633 2.75813 D16 0.64165 0.00018 0.00188 0.07513 0.07702 0.71867 D17 1.58698 0.00013 -0.00245 0.05668 0.05425 1.64122 D18 -0.55417 0.00004 -0.00280 0.06095 0.05814 -0.49603 D19 -2.59432 0.00014 -0.00200 0.06083 0.05882 -2.53550 D20 -0.00337 0.00002 -0.00084 0.00143 0.00057 -0.00280 D21 3.12965 -0.00000 -0.00058 -0.00072 -0.00131 3.12835 D22 -0.00169 0.00000 0.00031 -0.00072 -0.00039 -0.00208 D23 -3.13453 0.00002 0.00004 0.00148 0.00152 -3.13301 D24 0.00626 -0.00002 0.00040 -0.00036 0.00003 0.00629 D25 3.13158 -0.00009 -0.00103 0.00160 0.00054 3.13212 D26 -0.00563 0.00006 0.00108 0.00063 0.00171 -0.00391 D27 3.13923 0.00002 -0.00255 -0.00586 -0.00842 3.13081 D28 0.00808 0.00001 0.00033 -0.00038 -0.00005 0.00802 D29 -3.14131 -0.00000 0.00020 0.00123 0.00142 -3.13989 D30 1.11073 0.00013 0.00267 0.06542 0.06809 1.17883 D31 -3.05725 0.00003 0.00167 0.06404 0.06571 -2.99154 D32 -0.93661 0.00007 0.00223 0.06410 0.06633 -0.87027 D33 -3.05859 0.00010 0.00329 0.05776 0.06104 -2.99755 D34 -0.94339 -0.00001 0.00229 0.05637 0.05866 -0.88473 D35 1.17725 0.00004 0.00284 0.05644 0.05929 1.23654 D36 -0.97214 0.00005 0.00231 0.05546 0.05777 -0.91437 D37 1.14306 -0.00006 0.00131 0.05408 0.05538 1.19845 D38 -3.01948 -0.00001 0.00187 0.05415 0.05601 -2.96347 D39 -1.00727 -0.00007 -0.00131 0.01289 0.01157 -0.99570 D40 1.13029 0.00004 -0.00039 0.01286 0.01247 1.14277 D41 -3.09305 -0.00000 -0.00070 0.01182 0.01112 -3.08193 D42 -3.11234 -0.00003 -0.00156 0.01220 0.01064 -3.10171 D43 -0.97478 0.00008 -0.00063 0.01217 0.01154 -0.96324 D44 1.08506 0.00004 -0.00094 0.01114 0.01019 1.09525 D45 1.05441 -0.00020 -0.00162 0.00978 0.00817 1.06257 D46 -3.09122 -0.00009 -0.00069 0.00975 0.00907 -3.08215 D47 -1.03137 -0.00013 -0.00100 0.00872 0.00772 -1.02365 D48 0.00371 -0.00010 -0.00083 0.00853 0.00770 0.01141 D49 -3.10905 -0.00013 -0.00221 0.00694 0.00473 -3.10431 D50 2.07980 -0.00002 -0.00008 0.01138 0.01130 2.09111 D51 -1.03295 -0.00005 -0.00145 0.00979 0.00833 -1.02462 D52 -2.09627 0.00006 0.00041 0.01196 0.01237 -2.08390 D53 1.07416 0.00004 -0.00097 0.01037 0.00940 1.08356 D54 1.01460 -0.00006 0.00198 0.00152 0.00350 1.01810 D55 3.11040 -0.00005 0.00196 0.00199 0.00396 3.11436 D56 -1.07763 -0.00010 0.00131 0.00186 0.00316 -1.07447 D57 -1.12653 0.00012 0.00264 0.00580 0.00844 -1.11809 D58 0.96926 0.00014 0.00262 0.00628 0.00890 0.97816 D59 3.06441 0.00009 0.00196 0.00614 0.00810 3.07252 D60 3.08559 0.00001 0.00240 0.00225 0.00464 3.09024 D61 -1.10180 0.00002 0.00238 0.00272 0.00510 -1.09670 D62 0.99336 -0.00003 0.00172 0.00259 0.00431 0.99766 D63 2.26283 0.00004 0.00447 -0.02210 -0.01762 2.24520 D64 -0.88232 0.00008 0.00843 -0.01504 -0.00660 -0.88892 D65 -1.87235 -0.00001 0.00395 -0.02397 -0.02002 -1.89237 D66 1.26569 0.00002 0.00792 -0.01691 -0.00900 1.25669 D67 0.20840 0.00002 0.00395 -0.02058 -0.01663 0.19178 D68 -2.93674 0.00006 0.00791 -0.01352 -0.00560 -2.94234 D69 -0.00682 -0.00008 -0.00158 -0.00004 -0.00162 -0.00844 D70 -3.14002 -0.00006 -0.00143 -0.00177 -0.00321 3.13996 D71 3.11655 -0.00003 -0.00078 -0.00237 -0.00315 3.11339 D72 -0.01665 -0.00001 -0.00064 -0.00410 -0.00474 -0.02139 D73 3.00999 0.00001 -0.00128 0.00195 0.00066 3.01066 D74 -0.13244 0.00001 -0.00068 0.00324 0.00257 -0.12988 D75 -0.14042 -0.00001 -0.00143 0.00377 0.00234 -0.13808 D76 3.00033 -0.00001 -0.00082 0.00506 0.00425 3.00457 D77 3.13631 0.00001 0.00056 0.00180 0.00236 3.13867 D78 -0.01651 0.00001 0.00094 0.00170 0.00264 -0.01386 D79 -0.00445 0.00000 -0.00003 0.00052 0.00048 -0.00397 D80 3.12592 0.00001 0.00035 0.00042 0.00077 3.12668 D81 -3.13770 -0.00001 -0.00079 -0.00208 -0.00287 -3.14057 D82 -0.00238 -0.00000 -0.00043 -0.00145 -0.00188 -0.00425 D83 0.00307 -0.00000 -0.00020 -0.00082 -0.00101 0.00206 D84 3.13839 -0.00000 0.00016 -0.00018 -0.00002 3.13837 D85 0.00269 0.00000 0.00029 0.00017 0.00047 0.00316 D86 3.13923 0.00000 0.00016 0.00001 0.00017 3.13940 D87 -3.12782 -0.00001 -0.00009 0.00027 0.00018 -3.12763 D88 0.00872 -0.00001 -0.00022 0.00011 -0.00011 0.00861 D89 3.14062 -0.00001 -0.00032 -0.00056 -0.00089 3.13973 D90 0.00051 -0.00001 -0.00032 -0.00058 -0.00090 -0.00040 D91 0.00405 -0.00001 -0.00019 -0.00040 -0.00059 0.00346 D92 -3.13606 -0.00001 -0.00019 -0.00042 -0.00060 -3.13667 D93 3.14121 0.00001 0.00009 0.00027 0.00036 3.14157 D94 0.00164 0.00001 0.00010 -0.00007 0.00003 0.00167 D95 -0.00186 0.00001 0.00009 0.00028 0.00038 -0.00149 D96 -3.14144 0.00001 0.00010 -0.00005 0.00005 -3.14139 D97 0.00004 -0.00000 0.00017 0.00042 0.00059 0.00063 D98 -3.13524 -0.00000 -0.00020 -0.00021 -0.00041 -3.13565 D99 3.13961 -0.00000 0.00017 0.00076 0.00092 3.14053 D100 0.00433 -0.00000 -0.00020 0.00012 -0.00008 0.00425 D101 -3.11839 -0.00001 -0.00014 -0.00355 -0.00370 -3.12209 D102 0.02035 -0.00000 0.00009 -0.00317 -0.00308 0.01728 D103 -0.00413 0.00003 0.00117 -0.00204 -0.00087 -0.00500 D104 3.13461 0.00003 0.00141 -0.00165 -0.00025 3.13436 D105 -0.00315 0.00007 0.00101 0.00540 0.00640 0.00325 D106 3.11842 -0.00001 -0.00051 0.00344 0.00292 3.12134 D107 -3.11689 0.00004 -0.00034 0.00386 0.00351 -3.11337 D108 0.00468 -0.00004 -0.00186 0.00190 0.00003 0.00471 D109 3.14157 -0.00001 -0.00057 0.00084 0.00026 -3.14135 D110 0.00084 -0.00000 0.00011 0.00042 0.00053 0.00137 D111 0.00285 -0.00001 -0.00081 0.00045 -0.00036 0.00249 D112 -3.13788 -0.00001 -0.00013 0.00003 -0.00010 -3.13798 D113 -3.13854 -0.00001 -0.00010 0.00104 0.00094 -3.13760 D114 0.00036 -0.00001 0.00026 -0.00035 -0.00009 0.00027 D115 0.00219 -0.00001 -0.00079 0.00146 0.00068 0.00287 D116 3.14110 -0.00001 -0.00043 0.00007 -0.00035 3.14074 D117 -0.00173 0.00001 0.00013 -0.00162 -0.00149 -0.00322 D118 3.13611 -0.00001 0.00012 -0.00215 -0.00203 3.13408 D119 -3.14061 -0.00000 -0.00023 -0.00021 -0.00044 -3.14105 D120 -0.00277 -0.00002 -0.00024 -0.00074 -0.00098 -0.00375 D121 3.12009 -0.00005 -0.00028 -0.00200 -0.00228 3.11781 D122 -0.00175 0.00002 0.00122 -0.00006 0.00117 -0.00058 D123 -0.01784 -0.00004 -0.00027 -0.00148 -0.00175 -0.01958 D124 -3.13967 0.00004 0.00123 0.00046 0.00170 -3.13798 Item Value Threshold Converged? Maximum Force 0.000429 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.505966 0.000006 NO RMS Displacement 0.063761 0.000004 NO Predicted change in Energy=-7.706730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.885271 8.146882 6.747208 2 9 0 -1.846081 10.908026 2.962489 3 9 0 2.406715 9.373537 -0.041150 4 8 0 1.169900 8.344565 4.474147 5 7 0 1.082735 11.277605 4.964747 6 7 0 2.344989 11.042638 5.408985 7 7 0 2.273919 12.933150 4.143265 8 7 0 -0.473240 7.298802 6.519139 9 7 0 3.571614 3.965680 12.062997 10 6 0 3.009674 12.065543 4.887650 11 6 0 1.065882 12.397894 4.212737 12 6 0 0.008129 10.340437 5.205107 13 6 0 0.034346 9.140772 4.222171 14 6 0 -1.271806 8.298347 4.403125 15 6 0 -1.263925 7.071481 3.492376 16 6 0 -1.423473 7.882795 5.836733 17 6 0 -2.145302 7.421554 8.110648 18 6 0 -0.859519 7.032488 7.815714 19 6 0 2.812314 4.489378 11.344203 20 6 0 0.078841 6.381015 8.730841 21 6 0 -0.218726 6.234216 10.095570 22 6 0 0.670515 5.614570 10.955040 23 6 0 1.892642 5.125797 10.463764 24 6 0 2.203113 5.269293 9.102644 25 6 0 1.303741 5.889431 8.251864 26 6 0 0.152805 9.636620 2.790315 27 6 0 1.240703 9.267506 1.997370 28 6 0 1.345769 9.747257 0.700469 29 6 0 0.402383 10.596078 0.140964 30 6 0 -0.683924 10.975867 0.921681 31 6 0 -0.786142 10.494427 2.216559 32 1 0 4.069422 12.191103 5.062929 33 1 0 0.159503 12.777131 3.760212 34 1 0 1.005953 7.893561 5.321708 35 1 0 -2.120725 8.936162 4.139007 36 1 0 -2.693471 7.307745 9.034756 37 1 0 -1.152505 6.617637 10.494278 38 1 0 0.431129 5.508504 12.007653 39 1 0 3.146486 4.892072 8.722137 40 1 0 1.541055 5.995490 7.198960 41 1 0 1.999463 8.608879 2.400491 42 1 0 0.519886 10.950665 -0.876428 43 1 0 -1.449172 11.642481 0.541050 44 1 0 -0.933736 10.886667 5.125338 45 1 0 0.106200 9.970593 6.228415 46 1 0 -0.393193 6.446793 3.705210 47 1 0 -2.164899 6.473118 3.643026 48 1 0 -1.224077 7.370758 2.441844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.798743 0.000000 3 F 8.694344 5.427963 0.000000 4 O 4.652988 4.237048 4.793371 0.000000 5 N 5.359446 3.567013 5.517011 2.975064 0.000000 6 N 6.126325 4.854743 5.700324 3.087775 1.358618 7 N 7.503740 4.740227 5.495253 4.731115 2.198768 8 N 2.566934 5.249852 7.458959 2.824097 4.546215 9 N 9.350477 12.663602 13.308354 9.084796 10.490182 10 C 7.318759 5.350182 5.648321 4.171503 2.083239 11 C 6.332950 3.501764 5.388889 4.063081 1.349389 12 C 3.944809 2.964724 5.849045 2.422296 1.445972 13 C 3.985950 2.871583 4.884488 1.409581 2.493309 14 C 2.849726 3.035728 5.868486 2.443175 3.838653 15 C 3.791990 3.916473 5.590963 2.916868 5.036483 16 C 1.742286 4.194270 7.172320 2.965713 4.308848 17 C 1.712490 6.224834 9.538496 5.006661 5.931782 18 C 2.547008 6.288631 8.824914 4.123852 5.470043 19 C 8.183652 11.539186 12.395394 8.047214 9.474646 20 C 3.979829 7.581097 9.556256 4.813043 6.258423 21 C 4.688313 8.681798 10.931668 6.162974 7.311287 22 C 6.063173 9.911347 11.749911 7.050123 8.253695 23 C 6.765219 10.182403 11.342874 6.838007 8.290951 24 C 6.302400 9.267836 10.024732 5.652240 7.380871 25 C 4.990781 7.942617 9.062540 4.507410 6.315568 26 C 5.206365 2.375218 3.628569 2.353546 2.878499 27 C 6.390651 3.626430 2.350828 2.644098 3.587587 28 C 7.551553 4.080689 1.347320 4.029778 4.538195 29 C 7.774941 3.621313 2.354808 4.943164 4.918968 30 C 6.840019 2.349491 3.612002 4.793791 4.422501 31 C 5.517616 1.360495 4.067921 3.680313 3.414470 32 H 8.219506 6.407129 6.062582 4.852809 3.124807 33 H 6.295396 2.855220 5.575372 4.601983 2.133505 34 H 4.151849 4.773574 5.736960 0.973983 3.403685 35 H 2.830231 2.312547 6.177599 3.360137 4.052945 36 H 2.444138 7.110029 10.613740 6.066283 6.825283 37 H 4.402454 8.695765 11.456801 6.679658 7.568838 38 H 6.755133 10.777546 12.806837 8.083485 9.127411 39 H 7.132757 9.710354 9.870461 5.819968 7.691039 40 H 4.942158 7.318018 8.036153 3.616700 5.753477 41 H 6.555000 4.515543 2.590785 2.249019 3.812859 42 H 8.807731 4.509645 2.597141 5.986896 5.877330 43 H 7.266223 2.561314 4.511644 5.762381 5.110066 44 H 3.734350 2.347497 6.335675 3.363275 2.060286 45 H 3.541746 3.918731 6.704946 2.617801 2.063676 46 H 4.284216 4.750275 5.517294 2.576055 5.205914 47 H 3.599496 4.498132 6.548683 3.913306 5.947871 48 H 4.679540 3.629081 4.833118 3.287808 5.191326 6 7 8 9 10 6 N 0.000000 7 N 2.276210 0.000000 8 N 4.815721 6.703547 0.000000 9 N 9.791007 12.034188 7.629214 0.000000 10 C 1.326624 1.359481 6.124890 10.835551 0.000000 11 C 2.214462 1.323132 5.804233 11.790144 2.084297 12 C 2.448585 3.603259 3.348125 10.018313 3.476499 13 C 3.219425 4.405002 2.987736 10.038546 4.224894 14 C 4.650171 5.841325 2.472714 10.045116 5.723426 15 C 5.698047 6.877438 3.136584 10.319108 6.719457 16 C 4.936485 6.484183 1.307543 8.891628 6.168382 17 C 6.369768 8.102304 2.311657 7.761910 7.650368 18 C 5.669437 7.623852 1.378854 6.861462 6.991127 19 C 8.853836 11.110385 6.478346 1.169385 9.956118 20 C 6.156369 8.294256 2.457387 5.397830 7.461485 21 C 7.187324 9.301555 3.740184 4.835669 8.458686 22 C 7.938923 10.125847 4.880781 3.516075 9.159690 23 C 7.795153 10.052305 5.087181 2.592752 8.972228 24 C 6.855272 9.128809 4.237484 3.512248 8.037769 25 C 5.976763 8.211931 2.854177 4.834128 7.236885 26 C 3.693236 4.146891 4.445387 11.394317 4.296532 27 C 4.001208 4.371424 5.221091 11.612896 4.394542 28 C 4.984634 4.781654 6.569676 12.941717 5.067102 29 C 5.632511 4.998296 7.233248 14.005038 5.611446 30 C 5.414303 4.791492 6.700503 13.834062 5.528018 31 C 4.505119 4.361598 5.368624 12.592335 4.900138 32 H 2.100571 2.149476 6.833077 10.812325 1.081459 33 H 3.240875 2.154489 6.166372 12.578570 3.146578 34 H 3.423058 5.328595 1.993889 8.213151 4.648521 35 H 5.098303 5.940440 3.325686 10.949796 6.055947 36 H 7.244427 8.958059 3.355269 7.719516 8.506526 37 H 7.594294 9.589653 4.089880 5.640129 8.856506 38 H 8.822240 10.971319 5.843529 3.499430 10.016890 39 H 7.031987 9.294427 4.873188 3.492890 8.135152 40 H 5.415166 7.616133 2.493624 5.648200 6.659170 41 H 3.885049 4.670321 4.979340 10.834897 4.376644 42 H 6.545676 5.674873 8.307636 15.017715 6.377036 43 H 6.200988 5.338836 7.453693 14.727417 6.241251 44 H 3.294666 3.929581 3.876534 10.785609 4.122709 45 H 2.613986 4.221801 2.749316 9.061480 3.823170 46 H 5.614471 7.026962 2.941177 9.577485 6.674431 47 H 6.658695 7.854003 3.437367 10.492413 7.720137 48 H 5.918181 6.787563 4.146477 11.276515 6.778468 11 12 13 14 15 11 C 0.000000 12 C 2.517294 0.000000 13 C 3.416577 1.551144 0.000000 14 C 4.723061 2.539988 1.564755 0.000000 15 C 5.858122 3.903542 2.549524 1.527981 0.000000 16 C 5.405587 2.913493 2.512878 1.500307 2.485900 17 C 7.090089 4.647506 4.777744 3.908643 4.714639 18 C 6.743603 4.302395 4.261151 3.663078 4.342386 19 C 10.791314 8.932348 8.948515 8.908807 9.215974 20 C 7.588830 5.302152 5.286431 4.922351 5.451724 21 C 8.616778 6.389768 6.558120 6.146019 6.737628 22 C 9.572274 7.472235 7.626948 7.341857 7.845764 23 C 9.625085 7.641814 7.650541 7.537251 7.896193 24 C 8.719027 6.762045 6.596281 6.582987 6.836911 25 C 7.663629 5.547323 5.331136 5.220068 5.535602 26 C 3.237534 2.519427 1.519904 2.534097 3.013296 27 C 3.838977 3.600000 2.533988 3.611042 3.651127 28 C 4.409108 4.736339 3.806578 4.760325 4.665299 29 C 4.501789 5.085896 4.348519 5.123328 5.141141 30 C 3.989365 4.385254 3.844050 4.431159 4.710531 31 C 3.322334 3.096126 2.555007 3.136830 3.684093 32 H 3.128393 4.465343 5.127693 6.642109 7.557894 33 H 1.081722 2.836920 3.667721 4.745681 5.886623 34 H 4.639227 2.645080 1.925757 2.489143 3.028963 35 H 4.705687 2.764160 2.166360 1.094180 2.151574 36 H 7.955766 5.582300 5.827688 4.945142 5.728648 37 H 8.819885 6.571274 6.863975 6.319903 7.017480 38 H 10.422443 8.354707 8.600264 8.277201 8.821908 39 H 9.000054 7.204406 6.927234 7.055344 7.179969 40 H 7.080543 5.020346 4.585220 4.586069 4.771209 41 H 4.302608 3.850919 2.731870 3.848139 3.769020 42 H 5.319039 6.133461 5.432050 6.174028 6.108722 43 H 4.514136 5.056923 4.691484 5.111781 5.444141 44 H 2.667418 1.091715 2.191129 2.708373 4.163080 45 H 3.297838 1.092502 2.172276 2.833194 4.215211 46 H 6.148339 4.191803 2.776249 2.165017 1.092570 47 H 6.772406 4.703010 3.505491 2.169523 1.092011 48 H 5.801040 4.239451 2.808227 2.170097 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.429911 0.000000 18 C 2.226529 1.375353 0.000000 19 C 7.732360 6.605413 5.692100 0.000000 20 C 3.590007 2.532621 1.463692 4.228454 0.000000 21 C 4.723020 3.010213 2.499119 3.713589 1.404485 22 C 5.977181 4.391421 3.769199 2.450471 2.425814 23 C 6.325114 5.206980 4.268727 1.423376 2.805079 24 C 5.536126 4.952272 3.760952 2.450301 2.426252 25 C 4.152596 3.776671 2.485257 3.714633 1.404086 26 C 3.852431 6.204334 5.749864 10.331316 6.774533 27 C 4.874009 7.228052 6.577185 10.614318 7.417640 28 C 6.125857 8.515117 7.928428 11.961818 8.799066 29 C 6.567911 8.948976 8.555312 12.985073 9.573789 30 C 5.854210 8.151688 7.944102 12.764294 9.092715 31 C 4.509154 6.784552 6.583383 11.503190 7.752691 32 H 7.023688 8.405950 7.647457 10.017550 7.945782 33 H 5.547277 7.274657 7.105380 11.543014 8.100862 34 H 2.483441 4.234547 3.231330 7.149954 3.843114 35 H 2.116133 4.250715 4.328140 9.799164 5.696649 36 H 3.488685 1.080471 2.219281 6.602303 2.938861 37 H 4.833919 2.704370 2.726289 4.579481 2.163772 38 H 6.867099 5.048208 4.643345 2.673728 3.409234 39 H 6.176933 5.897051 4.631529 2.673773 3.409908 40 H 3.769085 4.056360 2.686728 4.589936 2.152525 41 H 4.904228 7.155048 6.323245 9.880334 6.980366 42 H 7.632496 10.016256 9.633701 14.012396 10.647809 43 H 6.494625 8.694805 8.632523 13.639474 9.853452 44 H 3.125568 4.731488 4.700885 9.676387 5.858828 45 H 2.617674 3.887115 3.476289 7.971076 4.375837 46 H 2.768929 4.840241 4.178127 8.512401 5.048180 47 H 2.710950 4.567227 4.407747 9.381684 5.561359 48 H 3.439072 5.743394 5.396833 10.190525 6.498359 21 22 23 24 25 21 C 0.000000 22 C 1.383256 0.000000 23 C 2.412888 1.404935 0.000000 24 C 2.789674 2.428876 1.403435 0.000000 25 C 2.415788 2.789925 2.412974 1.384654 0.000000 26 C 8.067288 9.116339 9.069530 7.944987 6.722693 27 C 8.769927 9.690660 9.447677 8.209559 7.108731 28 C 10.151700 11.076609 10.815677 9.559484 8.479867 29 C 10.886037 11.909305 11.777311 10.579650 9.420811 30 C 10.337307 11.456278 11.485354 10.384033 9.140801 31 C 8.974974 10.114143 10.198748 9.146356 7.873913 32 H 8.899450 9.461518 9.155651 8.228844 7.584812 33 H 9.115348 10.165085 10.319123 9.438515 8.302086 34 H 5.200290 6.086111 5.906562 4.755571 3.562447 35 H 6.811664 8.079746 8.404080 7.535198 6.158339 36 H 2.898647 4.227379 5.275925 5.304378 4.313031 37 H 1.085323 2.131161 3.391082 3.874900 3.404681 38 H 2.145933 1.084689 2.160110 3.411191 3.874598 39 H 3.874573 3.411493 2.158707 1.084912 2.147461 40 H 3.397671 3.874413 3.396900 2.142358 1.084516 41 H 8.353061 9.160365 8.784056 7.490873 6.489838 42 H 11.965582 12.979993 12.822382 11.605736 10.466911 43 H 11.047722 12.218017 12.332685 11.280851 10.006636 44 H 6.845418 8.022097 8.347145 7.563972 6.305065 45 H 5.387112 6.452470 6.678443 5.895800 4.710025 46 H 6.396275 7.374558 7.255903 6.104066 4.884906 47 H 6.743885 7.889374 8.049930 7.094798 5.797719 48 H 7.802690 8.896526 8.894098 7.779977 6.506960 26 27 28 29 30 26 C 0.000000 27 C 1.395897 0.000000 28 C 2.408912 1.386777 0.000000 29 C 2.828765 2.431898 1.386911 0.000000 30 C 2.446527 2.789228 2.382871 1.390620 0.000000 31 C 1.395224 2.379386 2.720632 2.393955 1.385260 32 H 5.199043 5.093793 5.694008 6.341689 6.420361 33 H 3.286877 4.073583 4.466475 4.232605 3.466004 34 H 3.189682 3.604727 4.990742 5.874352 5.631744 35 H 2.734695 3.999449 4.949545 5.010563 4.071361 36 H 7.246930 8.297179 9.577422 9.974818 9.127726 37 H 8.376703 9.216653 10.580859 11.199857 10.528455 38 H 10.103372 10.723398 12.110160 12.911334 12.411051 39 H 8.164519 8.246146 9.547908 10.663129 10.608097 40 H 5.883980 6.152466 7.506282 8.501605 8.316184 41 H 2.149037 1.082596 2.147857 3.406624 3.871702 42 H 3.912347 3.407538 2.148692 1.083800 2.164021 43 H 3.413063 3.872570 3.380678 2.164089 1.083908 44 H 2.862783 4.139330 5.106257 5.168524 4.212018 45 H 3.454598 4.436573 5.669621 6.126665 5.458599 46 H 3.363056 3.680048 4.790147 5.527509 5.324008 47 H 4.013305 4.702650 5.630579 5.987837 5.465689 48 H 2.674204 3.141711 3.909506 4.282769 3.949617 31 32 33 34 35 31 C 0.000000 32 H 5.878523 0.000000 33 H 2.913391 4.162687 0.000000 34 H 4.429228 5.284003 5.196538 0.000000 35 H 2.811602 7.054517 4.482853 3.501702 0.000000 36 H 7.764062 9.239011 8.116308 5.274054 5.191160 37 H 9.147915 9.371852 9.219999 5.748252 6.833922 38 H 11.054713 10.301626 10.996681 7.121852 8.954127 39 H 9.443224 8.216902 9.783503 5.015350 8.068659 40 H 7.104970 7.024308 7.728152 2.722697 5.605310 41 H 3.368786 4.919922 4.754852 3.167373 4.483916 42 H 3.388279 7.029498 4.996427 6.928133 6.015449 43 H 2.136578 7.155644 3.773363 6.552612 4.551971 44 H 2.938814 5.170787 2.575383 3.572064 2.487220 45 H 4.143147 4.690006 3.737851 2.438388 3.224108 46 H 4.330569 7.399692 6.354658 2.581436 3.060964 47 H 4.484050 8.577776 6.719908 3.858747 2.512874 48 H 3.162253 7.624103 5.734219 3.679670 2.476859 36 37 38 39 40 36 H 0.000000 37 H 2.231822 0.000000 38 H 4.673169 2.455275 0.000000 39 H 6.327582 4.959777 4.306711 0.000000 40 H 4.798267 4.301332 4.959095 2.472855 0.000000 41 H 8.229827 8.911192 10.216142 7.422502 5.483178 42 H 11.037576 12.282710 13.986583 11.650666 9.529345 43 H 9.616717 11.153646 13.139413 11.559337 9.228094 44 H 5.584702 6.862798 8.840461 8.094464 5.860726 45 H 4.775402 5.569940 7.308584 6.422878 4.336152 46 H 5.868269 6.833534 8.395859 6.333723 4.018865 47 H 5.481491 6.927155 8.811176 7.517172 5.158186 48 H 6.754967 8.087893 9.884958 8.042872 5.671637 41 42 43 44 45 41 H 0.000000 42 H 4.290839 0.000000 43 H 4.955133 2.522904 0.000000 44 H 4.606166 6.175622 4.674679 0.000000 45 H 4.482379 7.184043 6.128663 1.771281 0.000000 46 H 3.478752 6.489220 6.174315 4.692700 4.362697 47 H 4.842240 6.905213 6.070983 4.815852 4.906573 48 H 3.453385 5.183441 4.680951 4.432500 4.781935 46 47 48 46 H 0.000000 47 H 1.772992 0.000000 48 H 1.772053 1.770239 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2408470 0.0700313 0.0647770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0560689890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.001049 -0.001554 0.004135 Rot= 1.000000 0.000237 0.000340 0.000216 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1106 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 545. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28946532 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 0.000022883 -0.000119857 -0.000081179 2 9 0.000359353 0.000079073 -0.000003309 3 9 0.000424340 -0.000168971 -0.000298068 4 8 0.000416941 -0.000045769 -0.000182507 5 7 0.000100035 0.000750292 0.000553513 6 7 0.000160374 -0.000293468 -0.000142603 7 7 0.000207756 0.000181078 -0.000078908 8 7 -0.000214848 0.000115312 0.000052957 9 7 -0.000200341 0.000067706 0.000100822 10 6 -0.000325977 0.000058271 -0.000029323 11 6 -0.000132059 -0.000476381 0.000023237 12 6 -0.000029007 -0.000472127 -0.000318468 13 6 -0.000430173 0.000158088 -0.000291750 14 6 0.000246883 0.000139573 0.000070860 15 6 0.000022487 0.000028522 0.000138653 16 6 0.000127837 0.000031669 -0.000044758 17 6 -0.000043489 0.000000366 -0.000216301 18 6 0.000180680 -0.000165316 0.000187621 19 6 0.000499228 -0.000178481 -0.000184597 20 6 0.000118296 -0.000027029 -0.000037557 21 6 0.000029264 0.000023870 -0.000245027 22 6 0.000254005 -0.000081551 -0.000161140 23 6 -0.000357305 0.000091142 0.000230520 24 6 0.000034472 -0.000058081 0.000158386 25 6 -0.000346021 0.000181389 0.000114760 26 6 -0.000064188 -0.000179144 -0.000010766 27 6 0.000142124 -0.000034720 -0.000046481 28 6 -0.000742639 0.000307135 0.000522811 29 6 0.000357482 -0.000102693 -0.000200936 30 6 -0.000036142 -0.000062805 0.000112283 31 6 -0.000365413 0.000041267 0.000106572 32 1 0.000010046 0.000022324 -0.000022139 33 1 -0.000094249 0.000091984 -0.000085190 34 1 -0.000084330 -0.000184490 0.000288552 35 1 0.000008701 0.000133149 0.000033398 36 1 0.000014311 0.000059418 -0.000005425 37 1 -0.000036218 0.000012656 0.000012179 38 1 0.000046519 -0.000016196 -0.000018080 39 1 -0.000059793 -0.000002451 0.000047817 40 1 0.000005409 -0.000010972 -0.000005807 41 1 0.000010878 0.000023474 -0.000030904 42 1 -0.000052850 0.000017724 0.000029146 43 1 -0.000003787 0.000014530 -0.000027751 44 1 -0.000090794 0.000074390 -0.000038317 45 1 0.000073070 0.000029770 0.000012971 46 1 -0.000051676 -0.000022481 -0.000018085 47 1 -0.000108796 -0.000064612 -0.000005518 48 1 -0.000003281 0.000033424 0.000033836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750292 RMS 0.000196308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546914 RMS 0.000123349 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 6 7 8 9 10 11 DE= -9.24D-05 DEPred=-7.71D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 7.7534D-01 7.6901D-01 Trust test= 1.20D+00 RLast= 2.56D-01 DXMaxT set to 7.69D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00377 0.00562 0.00700 0.00928 Eigenvalues --- 0.01023 0.01218 0.01291 0.01523 0.01625 Eigenvalues --- 0.01783 0.01832 0.01860 0.01943 0.02052 Eigenvalues --- 0.02056 0.02116 0.02127 0.02134 0.02160 Eigenvalues --- 0.02174 0.02179 0.02192 0.02202 0.02209 Eigenvalues --- 0.02219 0.02230 0.02239 0.02244 0.02256 Eigenvalues --- 0.02259 0.02371 0.02448 0.02487 0.02509 Eigenvalues --- 0.02796 0.03268 0.04386 0.04490 0.05033 Eigenvalues --- 0.05362 0.05587 0.05627 0.05909 0.05998 Eigenvalues --- 0.06861 0.07738 0.08538 0.09664 0.12605 Eigenvalues --- 0.15816 0.15908 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16018 0.16161 0.16301 0.18205 Eigenvalues --- 0.18672 0.19371 0.20582 0.22005 0.22363 Eigenvalues --- 0.22665 0.22877 0.23397 0.23544 0.23756 Eigenvalues --- 0.23844 0.24567 0.24631 0.24970 0.24977 Eigenvalues --- 0.25005 0.25009 0.25359 0.25862 0.26942 Eigenvalues --- 0.28241 0.29481 0.29639 0.29880 0.30767 Eigenvalues --- 0.32339 0.33470 0.34323 0.34434 0.34487 Eigenvalues --- 0.34551 0.34709 0.34957 0.35255 0.35332 Eigenvalues --- 0.35397 0.35441 0.35486 0.35530 0.35636 Eigenvalues --- 0.35718 0.35932 0.36354 0.36997 0.37649 Eigenvalues --- 0.39286 0.39954 0.41446 0.42077 0.42286 Eigenvalues --- 0.43257 0.43486 0.44672 0.45183 0.46488 Eigenvalues --- 0.46678 0.46742 0.46935 0.47199 0.47483 Eigenvalues --- 0.47914 0.48136 0.49561 0.51037 0.51733 Eigenvalues --- 0.52982 0.53546 0.55353 0.58555 0.62853 Eigenvalues --- 0.64849 0.94787 1.24120 Eigenvalue 1 is 5.61D-06 Eigenvector: D16 D15 D14 D30 D31 1 0.28602 0.28446 0.26952 0.26852 0.26146 D32 D33 D34 D35 D36 1 0.26142 0.24097 0.23391 0.23387 0.22945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.94213159D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05517 0.19858 1.59079 -2.00000 -0.16027 RFO-DIIS coefs: -0.04879 0.13110 0.17077 -0.00514 0.06781 Iteration 1 RMS(Cart)= 0.11946622 RMS(Int)= 0.00638568 Iteration 2 RMS(Cart)= 0.01158642 RMS(Int)= 0.00005327 Iteration 3 RMS(Cart)= 0.00011047 RMS(Int)= 0.00003054 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29244 -0.00013 0.00043 0.00092 0.00135 3.29380 R2 3.23614 -0.00010 -0.00020 0.00018 -0.00003 3.23611 R3 2.57096 -0.00026 0.00052 0.00193 0.00245 2.57341 R4 2.54607 0.00055 -0.00050 -0.00135 -0.00185 2.54421 R5 2.66372 0.00042 -0.00032 -0.00122 -0.00154 2.66219 R6 1.84056 0.00035 -0.00055 -0.00117 -0.00172 1.83884 R7 2.56742 -0.00002 0.00011 -0.00089 -0.00077 2.56665 R8 2.54998 -0.00016 -0.00001 0.00081 0.00081 2.55079 R9 2.73249 0.00013 -0.00039 -0.00141 -0.00180 2.73069 R10 2.50696 0.00008 0.00018 0.00035 0.00052 2.50748 R11 2.56905 -0.00004 0.00033 0.00062 0.00092 2.56997 R12 2.50036 0.00007 0.00033 -0.00092 -0.00059 2.49976 R13 2.47090 0.00000 0.00017 0.00044 0.00062 2.47152 R14 2.60566 0.00008 -0.00000 -0.00029 -0.00029 2.60536 R15 2.20982 -0.00010 0.00021 0.00033 0.00055 2.21036 R16 2.04366 0.00001 0.00007 -0.00020 -0.00013 2.04354 R17 2.04416 0.00015 -0.00037 -0.00048 -0.00085 2.04331 R18 2.93124 -0.00010 0.00150 0.00291 0.00441 2.93565 R19 2.06304 0.00012 -0.00072 -0.00083 -0.00155 2.06149 R20 2.06453 0.00001 -0.00023 0.00005 -0.00018 2.06435 R21 2.95696 -0.00021 0.00234 0.00443 0.00677 2.96373 R22 2.87220 -0.00016 0.00084 -0.00044 0.00040 2.87260 R23 2.88747 -0.00007 -0.00040 -0.00128 -0.00169 2.88578 R24 2.83517 -0.00007 0.00066 0.00017 0.00083 2.83599 R25 2.06770 0.00006 -0.00040 -0.00001 -0.00041 2.06729 R26 2.06466 -0.00003 0.00000 -0.00023 -0.00023 2.06443 R27 2.06360 0.00012 -0.00049 -0.00030 -0.00079 2.06281 R28 2.06558 -0.00002 0.00019 -0.00000 0.00019 2.06576 R29 2.59904 0.00002 0.00001 0.00003 0.00003 2.59907 R30 2.04179 -0.00002 0.00013 -0.00007 0.00006 2.04185 R31 2.76598 -0.00002 -0.00015 0.00056 0.00041 2.76639 R32 2.68979 0.00019 -0.00086 -0.00073 -0.00159 2.68820 R33 2.65409 -0.00015 0.00059 0.00035 0.00094 2.65503 R34 2.65334 -0.00031 0.00106 0.00082 0.00188 2.65522 R35 2.61398 0.00016 -0.00052 -0.00004 -0.00056 2.61342 R36 2.05096 0.00004 -0.00028 -0.00030 -0.00059 2.05038 R37 2.65494 -0.00027 0.00093 0.00056 0.00149 2.65643 R38 2.04976 -0.00003 0.00005 -0.00012 -0.00008 2.04969 R39 2.65211 -0.00014 0.00053 0.00033 0.00086 2.65297 R40 2.61662 0.00016 -0.00057 -0.00015 -0.00072 2.61590 R41 2.05019 -0.00007 0.00022 0.00001 0.00023 2.05041 R42 2.04944 0.00000 0.00002 -0.00008 -0.00005 2.04938 R43 2.63786 -0.00001 0.00025 0.00007 0.00032 2.63818 R44 2.63659 -0.00002 -0.00049 -0.00132 -0.00180 2.63479 R45 2.62063 -0.00015 0.00038 0.00033 0.00071 2.62134 R46 2.04581 -0.00002 0.00005 0.00031 0.00035 2.04616 R47 2.62088 -0.00018 0.00045 0.00080 0.00124 2.62213 R48 2.62789 0.00013 -0.00043 -0.00055 -0.00098 2.62691 R49 2.04809 -0.00003 0.00010 0.00022 0.00031 2.04840 R50 2.61776 0.00002 -0.00011 -0.00015 -0.00026 2.61750 R51 2.04829 0.00002 -0.00012 -0.00015 -0.00027 2.04802 A1 1.56012 0.00000 0.00056 -0.00012 0.00045 1.56057 A2 1.85616 -0.00002 -0.00086 -0.00063 -0.00149 1.85467 A3 1.91496 0.00015 -0.00053 0.00092 0.00033 1.91529 A4 2.12236 0.00031 0.00292 0.00474 0.00750 2.12985 A5 2.24138 -0.00048 -0.00267 -0.00773 -0.01052 2.23086 A6 1.77588 -0.00022 0.00155 -0.00133 0.00026 1.77614 A7 1.77951 -0.00016 0.00135 -0.00085 0.00050 1.78001 A8 1.95350 0.00007 -0.00069 -0.00038 -0.00104 1.95246 A9 2.02205 0.00020 -0.00194 0.00122 -0.00072 2.02133 A10 2.11391 -0.00007 0.00082 -0.00050 0.00032 2.11423 A11 2.14717 -0.00013 0.00112 -0.00073 0.00039 2.14756 A12 1.93233 0.00003 -0.00045 0.00003 -0.00038 1.93195 A13 2.13491 0.00004 -0.00188 -0.00465 -0.00655 2.12836 A14 2.21583 -0.00007 0.00231 0.00465 0.00695 2.22278 A15 1.96423 0.00042 0.00046 0.00073 0.00115 1.96538 A16 1.88046 -0.00029 -0.00294 -0.00820 -0.01113 1.86933 A17 1.88430 -0.00002 0.00476 0.01164 0.01641 1.90071 A18 1.93397 -0.00009 0.00033 -0.00085 -0.00055 1.93342 A19 1.90733 -0.00009 -0.00134 -0.00126 -0.00266 1.90466 A20 1.89153 0.00008 -0.00120 -0.00189 -0.00305 1.88848 A21 1.91474 0.00012 0.00095 0.00314 0.00408 1.91882 A22 1.92589 0.00011 -0.00112 -0.00303 -0.00415 1.92174 A23 1.86491 -0.00007 -0.00019 -0.00086 -0.00107 1.86384 A24 1.90603 -0.00024 -0.00038 -0.00064 -0.00102 1.90501 A25 1.92408 0.00004 0.00154 0.00243 0.00397 1.92805 A26 1.92798 0.00005 -0.00076 -0.00099 -0.00176 1.92623 A27 1.93804 0.00008 -0.00091 -0.00093 -0.00181 1.93623 A28 1.92198 0.00032 -0.00176 -0.00654 -0.00828 1.91369 A29 1.88166 -0.00018 0.00054 0.00101 0.00155 1.88321 A30 1.92589 -0.00026 0.00210 0.00488 0.00696 1.93285 A31 1.90516 0.00008 -0.00037 0.00070 0.00031 1.90547 A32 1.88986 -0.00003 0.00040 0.00089 0.00127 1.89113 A33 1.92526 0.00007 -0.00005 0.00101 0.00097 1.92622 A34 1.93208 0.00002 -0.00063 -0.00052 -0.00115 1.93094 A35 1.93179 -0.00008 0.00029 -0.00107 -0.00078 1.93101 A36 1.89375 -0.00003 0.00012 0.00034 0.00047 1.89422 A37 1.89095 0.00001 0.00017 0.00010 0.00027 1.89123 A38 1.88883 0.00001 0.00010 0.00016 0.00027 1.88909 A39 1.98745 -0.00001 -0.00015 0.00002 -0.00017 1.98728 A40 2.14382 -0.00037 0.00165 0.00152 0.00309 2.14691 A41 2.15189 0.00038 -0.00147 -0.00160 -0.00315 2.14874 A42 1.93162 0.00011 -0.00099 -0.00014 -0.00115 1.93047 A43 2.10174 -0.00007 0.00035 0.00016 0.00052 2.10225 A44 2.24967 -0.00003 0.00064 -0.00007 0.00057 2.25024 A45 1.99206 -0.00017 0.00127 0.00063 0.00190 1.99395 A46 2.08780 0.00018 -0.00095 -0.00063 -0.00158 2.08622 A47 2.20331 -0.00001 -0.00032 0.00002 -0.00030 2.20301 A48 2.11556 0.00003 -0.00031 0.00001 -0.00030 2.11526 A49 2.09650 0.00008 -0.00057 -0.00038 -0.00096 2.09554 A50 2.07112 -0.00011 0.00089 0.00037 0.00125 2.07237 A51 2.11107 0.00005 -0.00048 -0.00012 -0.00060 2.11047 A52 2.09708 -0.00003 0.00056 -0.00019 0.00036 2.09745 A53 2.07498 -0.00002 -0.00007 0.00031 0.00024 2.07523 A54 2.09184 0.00009 -0.00063 -0.00053 -0.00116 2.09068 A55 2.10005 0.00000 -0.00041 -0.00000 -0.00041 2.09964 A56 2.09128 -0.00009 0.00105 0.00053 0.00157 2.09285 A57 2.09590 0.00019 -0.00068 -0.00063 -0.00131 2.09459 A58 2.09750 -0.00003 -0.00066 -0.00030 -0.00097 2.09653 A59 2.08978 -0.00016 0.00134 0.00094 0.00228 2.09206 A60 2.09210 0.00008 -0.00088 -0.00060 -0.00148 2.09062 A61 2.09089 -0.00007 0.00095 0.00025 0.00120 2.09209 A62 2.10019 -0.00001 -0.00007 0.00035 0.00028 2.10047 A63 2.11045 0.00006 -0.00024 -0.00005 -0.00029 2.11016 A64 2.08041 -0.00002 0.00039 -0.00059 -0.00021 2.08020 A65 2.09231 -0.00004 -0.00014 0.00065 0.00050 2.09282 A66 2.10554 -0.00000 0.00069 0.00060 0.00128 2.10682 A67 2.13593 -0.00004 0.00002 -0.00011 -0.00009 2.13584 A68 2.04144 0.00005 -0.00064 -0.00046 -0.00110 2.04034 A69 2.09302 -0.00006 0.00035 0.00027 0.00062 2.09364 A70 2.08929 0.00007 -0.00019 -0.00018 -0.00037 2.08892 A71 2.10087 -0.00000 -0.00016 -0.00009 -0.00025 2.10062 A72 2.06971 -0.00010 0.00022 0.00045 0.00067 2.07038 A73 2.07525 -0.00007 0.00028 0.00042 0.00071 2.07596 A74 2.13823 0.00016 -0.00051 -0.00087 -0.00138 2.13684 A75 2.06237 -0.00010 0.00034 0.00076 0.00110 2.06347 A76 2.10040 0.00010 -0.00042 -0.00107 -0.00149 2.09891 A77 2.12041 -0.00001 0.00008 0.00031 0.00038 2.12079 A78 2.08003 0.00002 -0.00043 -0.00102 -0.00145 2.07858 A79 2.12037 -0.00004 0.00016 0.00050 0.00067 2.12104 A80 2.08277 0.00002 0.00027 0.00052 0.00078 2.08355 A81 2.07801 -0.00006 -0.00080 -0.00141 -0.00223 2.07578 A82 2.05368 0.00012 -0.00015 0.00002 -0.00014 2.05354 A83 2.15126 -0.00006 0.00088 0.00131 0.00219 2.15345 A84 3.14667 -0.00048 0.00171 0.00268 0.00439 3.15106 A85 3.14158 0.00002 -0.00045 -0.00021 -0.00066 3.14092 D1 -0.00069 0.00001 -0.00142 -0.00033 -0.00176 -0.00245 D2 -3.13546 -0.00009 0.00608 0.00869 0.01479 -3.12066 D3 0.00507 -0.00002 0.00170 0.00004 0.00174 0.00680 D4 -3.11869 -0.00002 0.00161 0.00311 0.00472 -3.11397 D5 1.24273 -0.00005 -0.00168 -0.01980 -0.02149 1.22124 D6 -0.85807 0.00010 -0.00111 -0.01909 -0.02020 -0.87826 D7 -2.95472 0.00002 0.00056 -0.01567 -0.01511 -2.96983 D8 0.00661 0.00009 0.00043 0.00060 0.00105 0.00766 D9 3.05457 -0.00008 -0.00284 -0.02134 -0.02447 3.03010 D10 -0.00859 -0.00008 -0.00047 -0.00078 -0.00126 -0.00985 D11 -3.13528 -0.00006 0.00049 -0.00277 -0.00223 -3.13752 D12 -3.04838 0.00004 0.00287 0.02216 0.02484 -3.02353 D13 0.10812 0.00006 0.00384 0.02017 0.02387 0.13199 D14 -1.38780 0.00005 0.03652 0.09314 0.12967 -1.25813 D15 2.75813 0.00010 0.03789 0.09944 0.13730 2.89543 D16 0.71867 0.00018 0.03834 0.09988 0.13828 0.85695 D17 1.64122 -0.00010 0.03269 0.06746 0.10013 1.74135 D18 -0.49603 -0.00005 0.03406 0.07376 0.10777 -0.38827 D19 -2.53550 0.00003 0.03451 0.07420 0.10874 -2.42675 D20 -0.00280 -0.00008 -0.00025 -0.00026 -0.00055 -0.00336 D21 3.12835 -0.00002 -0.00062 -0.00177 -0.00240 3.12595 D22 -0.00208 0.00003 -0.00002 -0.00019 -0.00016 -0.00224 D23 -3.13301 -0.00003 0.00036 0.00136 0.00172 -3.13128 D24 0.00629 0.00003 0.00030 0.00056 0.00084 0.00712 D25 3.13212 0.00001 -0.00076 0.00257 0.00173 3.13385 D26 -0.00391 0.00000 0.00072 0.00053 0.00125 -0.00267 D27 3.13081 0.00010 -0.00680 -0.00853 -0.01529 3.11552 D28 0.00802 -0.00002 0.00064 -0.00050 0.00015 0.00817 D29 -3.13989 -0.00004 0.00106 0.00189 0.00296 -3.13693 D30 1.17883 0.00021 0.03873 0.08963 0.12837 1.30719 D31 -2.99154 0.00028 0.03770 0.08745 0.12515 -2.86639 D32 -0.87027 0.00021 0.03749 0.08735 0.12483 -0.74544 D33 -2.99755 0.00006 0.03549 0.07902 0.11451 -2.88304 D34 -0.88473 0.00013 0.03447 0.07683 0.11130 -0.77344 D35 1.23654 0.00006 0.03425 0.07673 0.11098 1.34751 D36 -0.91437 0.00004 0.03336 0.07536 0.10874 -0.80563 D37 1.19845 0.00010 0.03234 0.07318 0.10552 1.30397 D38 -2.96347 0.00003 0.03213 0.07307 0.10520 -2.85827 D39 -0.99570 0.00005 0.00622 0.01637 0.02258 -0.97312 D40 1.14277 -0.00001 0.00706 0.01742 0.02449 1.16725 D41 -3.08193 0.00002 0.00687 0.01543 0.02230 -3.05963 D42 -3.10171 -0.00002 0.00600 0.01479 0.02078 -3.08093 D43 -0.96324 -0.00008 0.00683 0.01585 0.02268 -0.94056 D44 1.09525 -0.00005 0.00664 0.01386 0.02050 1.11575 D45 1.06257 0.00006 0.00481 0.01282 0.01763 1.08020 D46 -3.08215 -0.00000 0.00564 0.01388 0.01953 -3.06261 D47 -1.02365 0.00003 0.00546 0.01189 0.01735 -1.00630 D48 0.01141 0.00007 0.01145 0.01574 0.02719 0.03861 D49 -3.10431 0.00014 0.00823 0.01452 0.02274 -3.08157 D50 2.09111 0.00020 0.01333 0.02034 0.03366 2.12477 D51 -1.02462 0.00026 0.01010 0.01912 0.02921 -0.99541 D52 -2.08390 -0.00005 0.01336 0.02048 0.03384 -2.05006 D53 1.08356 0.00002 0.01013 0.01926 0.02939 1.11294 D54 1.01810 0.00014 0.00124 0.00388 0.00511 1.02321 D55 3.11436 0.00016 0.00095 0.00463 0.00558 3.11993 D56 -1.07447 0.00014 0.00086 0.00379 0.00465 -1.06982 D57 -1.11809 -0.00014 0.00263 0.00944 0.01208 -1.10602 D58 0.97816 -0.00012 0.00234 0.01020 0.01254 0.99070 D59 3.07252 -0.00015 0.00225 0.00936 0.01162 3.08414 D60 3.09024 0.00001 0.00112 0.00500 0.00611 3.09635 D61 -1.09670 0.00003 0.00083 0.00575 0.00658 -1.09012 D62 0.99766 0.00001 0.00074 0.00491 0.00565 1.00332 D63 2.24520 0.00002 -0.01772 -0.02168 -0.03939 2.20582 D64 -0.88892 -0.00009 -0.00953 -0.01182 -0.02133 -0.91025 D65 -1.89237 0.00016 -0.01861 -0.02399 -0.04262 -1.93499 D66 1.25669 0.00005 -0.01042 -0.01412 -0.02456 1.23213 D67 0.19178 0.00008 -0.01760 -0.01972 -0.03733 0.15445 D68 -2.94234 -0.00003 -0.00941 -0.00986 -0.01927 -2.96161 D69 -0.00844 0.00003 -0.00170 0.00024 -0.00146 -0.00990 D70 3.13996 0.00005 -0.00215 -0.00233 -0.00449 3.13548 D71 3.11339 0.00003 -0.00161 -0.00316 -0.00477 3.10862 D72 -0.02139 0.00004 -0.00206 -0.00573 -0.00779 -0.02918 D73 3.01066 0.00002 0.00033 0.00146 0.00180 3.01246 D74 -0.12988 -0.00001 0.00159 0.00342 0.00501 -0.12487 D75 -0.13808 0.00000 0.00082 0.00417 0.00498 -0.13310 D76 3.00457 -0.00003 0.00207 0.00612 0.00819 3.01276 D77 3.13867 -0.00003 0.00115 0.00266 0.00380 -3.14072 D78 -0.01386 -0.00002 0.00131 0.00287 0.00418 -0.00968 D79 -0.00397 -0.00000 -0.00009 0.00073 0.00063 -0.00334 D80 3.12668 0.00001 0.00007 0.00094 0.00101 3.12769 D81 -3.14057 0.00004 -0.00155 -0.00314 -0.00469 3.13793 D82 -0.00425 0.00002 -0.00077 -0.00220 -0.00297 -0.00722 D83 0.00206 0.00001 -0.00033 -0.00123 -0.00156 0.00050 D84 3.13837 -0.00001 0.00046 -0.00029 0.00016 3.13853 D85 0.00316 -0.00001 0.00043 0.00035 0.00078 0.00394 D86 3.13940 0.00000 0.00029 0.00010 0.00039 3.13979 D87 -3.12763 -0.00002 0.00027 0.00014 0.00041 -3.12722 D88 0.00861 -0.00001 0.00013 -0.00011 0.00002 0.00863 D89 3.13973 0.00001 -0.00019 -0.00095 -0.00115 3.13858 D90 -0.00040 0.00001 -0.00036 -0.00095 -0.00131 -0.00171 D91 0.00346 -0.00000 -0.00005 -0.00070 -0.00075 0.00271 D92 -3.13667 -0.00000 -0.00022 -0.00069 -0.00091 -3.13758 D93 3.14157 0.00000 -0.00022 0.00046 0.00024 -3.14137 D94 0.00167 0.00001 -0.00031 0.00009 -0.00022 0.00145 D95 -0.00149 0.00000 -0.00006 0.00046 0.00040 -0.00109 D96 -3.14139 0.00001 -0.00014 0.00009 -0.00005 -3.14145 D97 0.00063 -0.00001 0.00041 0.00064 0.00104 0.00168 D98 -3.13565 0.00001 -0.00039 -0.00030 -0.00069 -3.13634 D99 3.14053 -0.00002 0.00049 0.00101 0.00150 -3.14115 D100 0.00425 0.00001 -0.00031 0.00008 -0.00023 0.00402 D101 -3.12209 0.00002 -0.00363 -0.00388 -0.00751 -3.12960 D102 0.01728 0.00003 -0.00251 -0.00319 -0.00570 0.01157 D103 -0.00500 -0.00004 -0.00057 -0.00272 -0.00329 -0.00829 D104 3.13436 -0.00003 0.00056 -0.00203 -0.00148 3.13289 D105 0.00325 0.00012 0.00693 0.00732 0.01423 0.01748 D106 3.12134 -0.00003 0.00286 0.00326 0.00611 3.12745 D107 -3.11337 0.00018 0.00379 0.00612 0.00991 -3.10346 D108 0.00471 0.00004 -0.00027 0.00206 0.00179 0.00650 D109 -3.14135 0.00002 0.00003 0.00092 0.00095 -3.14039 D110 0.00137 0.00001 0.00069 0.00090 0.00160 0.00296 D111 0.00249 0.00001 -0.00110 0.00023 -0.00087 0.00162 D112 -3.13798 0.00001 -0.00044 0.00021 -0.00023 -3.13821 D113 -3.13760 0.00001 0.00072 0.00171 0.00243 -3.13518 D114 0.00027 -0.00001 0.00024 -0.00030 -0.00006 0.00022 D115 0.00287 0.00001 0.00005 0.00173 0.00178 0.00465 D116 3.14074 -0.00001 -0.00043 -0.00028 -0.00070 3.14004 D117 -0.00322 -0.00002 -0.00087 -0.00239 -0.00327 -0.00649 D118 3.13408 -0.00006 -0.00133 -0.00330 -0.00463 3.12944 D119 -3.14105 0.00001 -0.00039 -0.00036 -0.00075 3.14139 D120 -0.00375 -0.00003 -0.00085 -0.00126 -0.00211 -0.00586 D121 3.11781 -0.00015 -0.00300 -0.00351 -0.00652 3.11128 D122 -0.00058 -0.00001 0.00101 0.00052 0.00152 0.00094 D123 -0.01958 -0.00012 -0.00255 -0.00263 -0.00519 -0.02477 D124 -3.13798 0.00003 0.00146 0.00140 0.00286 -3.13511 Item Value Threshold Converged? Maximum Force 0.000547 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.945506 0.000006 NO RMS Displacement 0.124966 0.000004 NO Predicted change in Energy=-1.627374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.850004 8.209582 6.758836 2 9 0 -1.721309 10.986681 3.034175 3 9 0 2.422583 9.306357 -0.041765 4 8 0 1.201920 8.290929 4.482439 5 7 0 1.051258 11.306545 4.930945 6 7 0 2.381336 11.101069 5.113733 7 7 0 2.008514 13.081083 4.054349 8 7 0 -0.473357 7.266570 6.523690 9 7 0 3.507147 3.890954 12.080841 10 6 0 2.901088 12.195215 4.572101 11 6 0 0.854518 12.481148 4.295638 12 6 0 0.068782 10.295731 5.248861 13 6 0 0.082621 9.112127 4.242790 14 6 0 -1.238866 8.283309 4.405305 15 6 0 -1.230168 7.058092 3.493840 16 6 0 -1.406469 7.877130 5.840282 17 6 0 -2.128525 7.472892 8.126069 18 6 0 -0.860593 7.032489 7.826021 19 6 0 2.754901 4.426924 11.363206 20 6 0 0.061767 6.361309 8.743518 21 6 0 -0.231744 6.241827 10.112295 22 6 0 0.644228 5.607493 10.974198 23 6 0 1.848707 5.077129 10.480232 24 6 0 2.155365 5.192055 9.115072 25 6 0 1.268584 5.826388 8.262159 26 6 0 0.212493 9.626735 2.818341 27 6 0 1.276035 9.223624 2.008788 28 6 0 1.387120 9.714084 0.715999 29 6 0 0.472896 10.608819 0.178419 30 6 0 -0.586126 11.025886 0.976483 31 6 0 -0.693466 10.531102 2.265758 32 1 0 3.969652 12.361018 4.562588 33 1 0 -0.135655 12.841756 4.053420 34 1 0 1.034190 7.841896 5.329262 35 1 0 -2.077291 8.929906 4.130147 36 1 0 -2.674737 7.388112 9.054479 37 1 0 -1.151007 6.657782 10.511280 38 1 0 0.408286 5.522408 12.029449 39 1 0 3.084993 4.782575 8.733744 40 1 0 1.501159 5.912001 7.206370 41 1 0 2.010846 8.528659 2.395433 42 1 0 0.594624 10.970742 -0.836066 43 1 0 -1.324640 11.731751 0.614687 44 1 0 -0.905564 10.786289 5.255862 45 1 0 0.265914 9.914118 6.253281 46 1 0 -0.372641 6.420799 3.721759 47 1 0 -2.142176 6.473185 3.626881 48 1 0 -1.166550 7.358733 2.444767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.781143 0.000000 3 F 8.674748 5.427406 0.000000 4 O 4.648299 4.231999 4.794740 0.000000 5 N 5.305865 3.374489 5.532551 3.052507 0.000000 6 N 6.199515 4.601016 5.459107 3.112305 1.358213 7 N 7.392629 4.397596 5.585530 4.876415 2.198578 8 N 2.567687 5.251031 7.460053 2.832414 4.602465 9 N 9.348136 12.630450 13.321427 9.077971 10.589778 10 C 7.330903 5.019196 5.464635 4.258951 2.083357 11 C 6.167423 3.234132 5.599213 4.208743 1.349819 12 C 3.892474 2.930303 5.874518 2.427064 1.445017 13 C 3.968042 2.868601 4.885751 1.408768 2.495453 14 C 2.853122 3.069360 5.850579 2.442017 3.828958 15 C 3.822302 3.985765 5.558578 2.900392 5.031851 16 C 1.743002 4.200318 7.162598 2.969623 4.316041 17 C 1.712475 6.199994 9.528257 5.003707 5.917494 18 C 2.546013 6.272021 8.823365 4.125188 5.504925 19 C 8.180690 11.508242 12.409378 8.042838 9.571080 20 C 3.979131 7.561086 9.561796 4.814579 6.322196 21 C 4.687540 8.650562 10.933514 6.160316 7.358251 22 C 6.062161 9.878026 11.755661 7.046615 8.316597 23 C 6.763057 10.154388 11.354652 6.835230 8.380701 24 C 6.301669 9.251141 10.042238 5.654500 7.490859 25 C 4.990226 7.930946 9.077282 4.512725 6.416879 26 C 5.187939 2.373947 3.628684 2.352141 2.826373 27 C 6.373024 3.625446 2.350784 2.644686 3.595565 28 C 7.532105 4.081148 1.346340 4.030600 4.518241 29 C 7.752412 3.621141 2.355030 4.942538 4.838164 30 C 6.818527 2.350377 3.611916 4.792580 4.289237 31 C 5.497987 1.361792 4.066254 3.677572 3.278504 32 H 8.280436 6.050775 5.737982 4.922640 3.124839 33 H 6.011988 2.644705 5.984494 4.762687 2.129715 34 H 4.155217 4.769682 5.737614 0.973074 3.487512 35 H 2.833012 2.357584 6.147799 3.359409 4.009677 36 H 2.444485 7.078332 10.602074 6.061938 6.800051 37 H 4.401762 8.658620 11.452172 6.674605 7.589539 38 H 6.754015 10.738175 12.809756 8.077866 9.179238 39 H 7.132239 9.699307 9.895097 5.824784 7.820457 40 H 4.940828 7.317369 8.056434 3.628862 5.872059 41 H 6.539797 4.514293 2.591192 2.250882 3.881530 42 H 8.784759 4.510273 2.596638 5.986376 5.794798 43 H 7.244513 2.562498 4.511668 5.760405 4.945278 44 H 3.560786 2.375182 6.428966 3.356560 2.050704 45 H 3.587475 3.932187 6.681930 2.578125 2.074654 46 H 4.308237 4.810297 5.504892 2.560325 5.230691 47 H 3.650375 4.571660 6.505601 3.901173 5.938011 48 H 4.708413 3.717145 4.781000 3.260483 5.165750 6 7 8 9 10 6 N 0.000000 7 N 2.276345 0.000000 8 N 4.984038 6.787185 0.000000 9 N 10.089291 12.293451 7.623721 0.000000 10 C 1.326900 1.359969 6.283877 11.212013 0.000000 11 C 2.214740 1.322819 5.824027 11.892739 2.084859 12 C 2.452496 3.598278 3.330904 9.975945 3.476780 13 C 3.162044 4.415562 2.986250 10.021130 4.190183 14 C 4.641929 5.804074 2.471298 10.036496 5.698250 15 C 5.657975 6.861461 3.129891 10.305799 6.679818 16 C 5.026841 6.475554 1.307871 8.886945 6.229702 17 C 6.525081 8.071295 2.312957 7.760882 7.760672 18 C 5.866852 7.683929 1.378700 6.859292 7.168820 19 C 9.150939 11.352135 6.473497 1.169673 10.319246 20 C 6.404769 8.422202 2.456317 5.395463 7.713425 21 C 7.444867 9.407066 3.739861 4.835399 8.714999 22 C 8.218392 10.276193 4.879401 3.516741 9.459299 23 C 8.085225 10.265515 5.083292 2.592177 9.310245 24 C 7.139904 9.373860 4.234271 3.509410 8.380867 25 C 6.242841 8.419249 2.851448 4.831087 7.539466 26 C 3.485164 4.084841 4.446389 11.381908 4.111121 27 C 3.793043 4.427283 5.222525 11.612988 4.247556 28 C 4.717230 4.781986 6.571222 12.944612 4.828834 29 C 5.314300 4.846962 7.233843 14.000144 5.264714 30 C 5.091986 4.519872 6.701990 13.819149 5.143584 31 C 4.229684 4.123366 5.369879 12.572691 4.583591 32 H 2.100946 2.150084 7.038440 11.334902 1.081392 33 H 3.238750 2.157485 6.107288 12.562896 3.147833 34 H 3.533195 5.479396 2.007574 8.204223 4.796873 35 H 5.055764 5.825102 3.326911 10.944885 5.970077 36 H 7.408063 8.907528 3.356448 7.720406 8.619151 37 H 7.832864 9.640193 4.090318 5.640679 9.075047 38 H 9.101731 11.103896 5.842326 3.502459 10.312732 39 H 7.315940 9.587532 4.869951 3.489449 8.502960 40 H 5.663944 7.847826 2.489904 5.645271 6.955426 41 H 3.760812 4.845262 4.980626 10.842248 4.355921 42 H 6.213649 5.510787 8.308277 15.015081 6.005612 43 H 5.862887 4.976132 7.455122 14.707037 5.807987 44 H 3.304996 3.898918 3.765981 10.658236 4.116211 45 H 2.680006 4.231031 2.762092 8.985797 3.869613 46 H 5.605971 7.080953 2.928530 9.556521 6.692105 47 H 6.640046 7.815067 3.435975 10.490577 7.685674 48 H 5.806544 6.739219 4.138432 11.257124 6.668043 11 12 13 14 15 11 C 0.000000 12 C 2.510391 0.000000 13 C 3.456721 1.553477 0.000000 14 C 4.692136 2.543890 1.568336 0.000000 15 C 5.865009 3.905084 2.550177 1.527089 0.000000 16 C 5.356769 2.894094 2.508902 1.500743 2.491525 17 C 6.975197 4.590741 4.759843 3.910543 4.736734 18 C 6.715139 4.260779 4.249010 3.661821 4.347992 19 C 10.882670 8.890633 8.932666 8.901363 9.204931 20 C 7.606873 5.262352 5.274844 4.919940 5.451029 21 C 8.598988 6.338568 6.541294 6.144239 6.742929 22 C 9.586163 7.422277 7.609843 7.338691 7.846869 23 C 9.698305 7.600604 7.635833 7.531098 7.887545 24 C 8.834592 6.734161 6.588046 6.577124 6.822183 25 C 7.758258 5.522184 5.325214 5.215274 5.522474 26 C 3.277541 2.525003 1.520114 2.535684 3.022498 27 C 4.002352 3.620076 2.535239 3.598919 3.629871 28 C 4.555669 4.756382 3.808192 4.749094 4.649826 29 C 4.539025 5.096148 4.348738 5.119053 5.147826 30 C 3.900004 4.383520 3.844276 4.438989 4.742917 31 C 3.212373 3.087932 2.554302 3.150825 3.722638 32 H 3.128858 4.466896 5.076078 6.616729 7.503424 33 H 1.081273 2.820127 3.740808 4.703226 5.912855 34 H 4.756397 2.638140 1.923379 2.493055 3.018351 35 H 4.608059 2.778962 2.170510 1.093964 2.150859 36 H 7.812888 5.519408 5.807546 4.947516 5.754685 37 H 8.750309 6.512726 6.843946 6.319254 7.029294 38 H 10.413213 8.299171 8.580454 8.274252 8.826068 39 H 9.161868 7.185877 6.922999 7.048849 7.159274 40 H 7.214166 5.010054 4.586486 4.580044 4.749374 41 H 4.535421 3.877655 2.733352 3.828891 3.724679 42 H 5.355675 6.144793 5.432438 6.168951 6.114473 43 H 4.342779 5.047707 4.691050 5.125222 5.490131 44 H 2.625350 1.090892 2.192178 2.664479 4.136369 45 H 3.281533 1.092405 2.172293 2.887718 4.243780 46 H 6.209919 4.188317 2.778846 2.164838 1.092449 47 H 6.747076 4.704362 3.506149 2.167594 1.091592 48 H 5.809439 4.244402 2.804943 2.168820 1.093154 16 17 18 19 20 16 C 0.000000 17 C 2.430966 0.000000 18 C 2.225883 1.375366 0.000000 19 C 7.728105 6.603395 5.689680 0.000000 20 C 3.589179 2.532634 1.463910 4.225824 0.000000 21 C 4.722741 3.009716 2.499530 3.711968 1.404983 22 C 5.976094 4.390867 3.769101 2.449492 2.425579 23 C 6.321812 5.205779 4.267152 1.422532 2.803293 24 C 5.533582 4.952984 3.760965 2.449281 2.426594 25 C 4.150534 3.777544 2.485617 3.712699 1.405082 26 C 3.848933 6.188003 5.740948 10.320688 6.767085 27 C 4.867158 7.216455 6.573162 10.616051 7.417808 28 C 6.118563 8.502460 7.924365 11.966115 8.799927 29 C 6.561314 8.931214 8.547172 12.981635 9.569289 30 C 5.851852 8.131380 7.933393 12.751187 9.083219 31 C 4.508788 6.764266 6.571510 11.485460 7.740731 32 H 7.116209 8.589524 7.897751 10.520165 8.291456 33 H 5.427279 7.027283 6.964599 11.515107 8.002011 34 H 2.493832 4.238049 3.237151 7.143624 3.846412 35 H 2.117287 4.253576 4.328975 9.795105 5.697056 36 H 3.489800 1.080500 2.219615 6.601502 2.939298 37 H 4.834282 2.703548 2.726786 4.578059 2.164185 38 H 6.866137 5.047392 4.643189 2.674054 3.408984 39 H 6.174271 5.898122 4.631817 2.673859 3.410630 40 H 3.765930 4.056702 2.686510 4.588748 2.153265 41 H 4.895867 7.147672 6.322576 9.889328 6.985305 42 H 7.625512 9.998518 9.625967 14.011088 10.644211 43 H 6.493970 8.672080 8.619846 13.621080 9.840816 44 H 3.009263 4.551080 4.549588 9.546737 5.716635 45 H 2.667725 3.898751 3.470780 7.900360 4.343433 46 H 2.770891 4.856745 4.178184 8.494043 5.040863 47 H 2.722402 4.608937 4.425839 9.381859 5.572240 48 H 3.443228 5.763299 5.399809 10.174077 6.494450 21 22 23 24 25 21 C 0.000000 22 C 1.382962 0.000000 23 C 2.412505 1.405723 0.000000 24 C 2.791910 2.431557 1.403890 0.000000 25 C 2.417970 2.791575 2.412008 1.384276 0.000000 26 C 8.053367 9.102676 9.059839 7.942919 6.722583 27 C 8.765349 9.687836 9.449166 8.217424 7.116594 28 C 10.147298 11.074593 10.819180 9.569920 8.489567 29 C 10.874237 11.899221 11.773692 10.584697 9.426114 30 C 10.318714 11.437965 11.473333 10.382003 9.140886 31 C 8.954284 10.092981 10.182635 9.139713 7.870247 32 H 9.267981 9.888239 9.621432 8.683937 7.980224 33 H 8.959814 10.041910 10.272830 9.454471 8.300648 34 H 5.200021 6.083579 5.902531 4.755108 3.566384 35 H 6.813069 8.079983 8.401246 7.532356 6.156316 36 H 2.898475 4.227464 5.275885 5.306243 4.314688 37 H 1.085012 2.130791 3.390828 3.876834 3.406491 38 H 2.145386 1.084648 2.161749 3.413942 3.876208 39 H 3.876927 3.414302 2.159950 1.085032 2.147390 40 H 3.399432 3.876027 3.396465 2.142301 1.084487 41 H 8.355164 9.164936 8.792231 7.503823 6.501668 42 H 11.954586 12.971092 12.820530 11.612678 10.473599 43 H 11.024439 12.194361 12.315970 11.275398 10.004097 44 H 6.685141 7.869000 8.214290 7.453740 6.193977 45 H 5.350269 6.401344 6.615800 5.835902 4.663740 46 H 6.394594 7.368402 7.239944 6.081813 4.864377 47 H 6.764900 7.905475 8.052611 7.087341 5.791151 48 H 7.804635 8.893646 8.880664 7.760321 6.489992 26 27 28 29 30 26 C 0.000000 27 C 1.396065 0.000000 28 C 2.409817 1.387152 0.000000 29 C 2.828690 2.431882 1.387570 0.000000 30 C 2.447009 2.789524 2.383773 1.390101 0.000000 31 C 1.394270 2.377912 2.719946 2.392369 1.385122 32 H 4.963360 4.860114 5.335914 5.875239 5.949607 33 H 3.461645 4.389108 4.820742 4.513532 3.601089 34 H 3.188348 3.604610 4.991176 5.873849 5.631154 35 H 2.729380 3.978848 4.926812 4.993832 4.069681 36 H 7.227513 8.283687 9.562377 9.953140 9.102182 37 H 8.357937 9.206869 10.570268 11.181045 10.502941 38 H 10.086047 10.717539 12.104643 12.896615 12.387299 39 H 8.167566 8.259557 9.564872 10.675288 10.612782 40 H 5.891919 6.167041 7.522881 8.515253 8.325867 41 H 2.149115 1.082783 2.148200 3.406980 3.872186 42 H 3.912425 3.407335 2.148522 1.083967 2.163919 43 H 3.413204 3.872690 3.381551 2.163896 1.083765 44 H 2.921665 4.212456 5.197728 5.264226 4.297968 45 H 3.447355 4.417335 5.653194 6.117957 5.459541 46 H 3.381800 3.675355 4.793441 5.550650 5.365533 47 H 4.017845 4.676249 5.606477 5.986148 5.492994 48 H 2.680513 3.103887 3.880405 4.288028 3.992589 31 32 33 34 35 31 C 0.000000 32 H 5.510778 0.000000 33 H 2.974223 4.164602 0.000000 34 H 4.427378 5.443086 5.291021 0.000000 35 H 2.820416 6.965992 4.367883 3.507557 0.000000 36 H 7.738899 9.436883 7.823027 5.276296 5.194527 37 H 9.121435 9.702317 8.998690 5.747218 6.836622 38 H 11.028623 10.733308 10.839085 7.117885 8.954781 39 H 9.442307 8.695628 9.860447 5.015550 8.064902 40 H 7.110704 7.394109 7.787282 2.732415 5.601447 41 H 3.367476 4.818760 5.095016 3.167468 4.459046 42 H 3.387295 6.516835 5.285931 6.927782 5.997283 43 H 2.136814 6.634111 3.804035 6.551509 4.557990 44 H 3.008459 5.169925 2.502712 3.526681 2.467050 45 H 4.147459 4.750098 3.683980 2.395446 3.311643 46 H 4.372352 7.405990 6.433883 2.565688 3.060757 47 H 4.518640 8.537948 6.690797 3.854967 2.508579 48 H 3.212442 7.475867 5.806380 3.660193 2.477608 36 37 38 39 40 36 H 0.000000 37 H 2.231009 0.000000 38 H 4.672936 2.454650 0.000000 39 H 6.329786 4.961828 4.309731 0.000000 40 H 4.799221 4.302628 4.960670 2.473258 0.000000 41 H 8.221826 8.908673 10.218610 7.440505 5.500163 42 H 11.015754 12.264220 13.972850 11.665188 9.544288 43 H 9.587494 11.122853 13.109377 11.560926 9.236066 44 H 5.395097 6.687617 8.678487 8.004049 5.775421 45 H 4.782766 5.544542 7.257514 6.358666 4.295480 46 H 5.888399 6.838099 8.392535 6.305474 3.989049 47 H 5.529877 6.957833 8.832439 7.500768 5.138245 48 H 6.779659 8.096925 9.885258 8.016448 5.646465 41 42 43 44 45 41 H 0.000000 42 H 4.290926 0.000000 43 H 4.955434 2.523369 0.000000 44 H 4.667375 6.276636 4.755000 0.000000 45 H 4.455028 7.175189 6.134117 1.768584 0.000000 46 H 3.447205 6.512400 6.226269 4.657788 4.361151 47 H 4.794687 6.901883 6.115079 4.773433 4.953473 48 H 3.386297 5.187698 4.743150 4.440553 4.804865 46 47 48 46 H 0.000000 47 H 1.772851 0.000000 48 H 1.772208 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): 0.2451318 0.0691881 0.0648456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.3209680845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.017348 0.000774 0.005801 Rot= 0.999999 0.000386 0.000451 0.000864 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2893 2722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2770 2684. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28923341 A.U. after 12 cycles NFock= 12 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 0.000042883 -0.000379195 -0.000462776 2 9 0.000091556 -0.000947958 0.000108915 3 9 0.000936345 -0.000386829 -0.000703557 4 8 0.001100912 0.000353075 0.000053879 5 7 0.000275170 0.001894663 0.000756771 6 7 0.000418875 -0.000655620 0.000203751 7 7 0.000623005 0.000405082 0.000039276 8 7 -0.000654733 0.000425811 0.000096074 9 7 -0.000682727 0.000344557 -0.000111607 10 6 -0.001200211 0.000262218 0.000111193 11 6 0.000088781 -0.001306902 0.000356283 12 6 0.000067190 -0.001235604 -0.001012829 13 6 -0.001403833 0.000434477 -0.000949051 14 6 0.001336874 0.000697266 0.000308283 15 6 -0.000084961 -0.000019129 0.000404507 16 6 0.000132737 0.000031268 -0.000125679 17 6 0.000022813 0.000007602 -0.000603681 18 6 0.000596940 -0.000602011 0.000533894 19 6 0.001548419 -0.000800088 0.000276876 20 6 0.000407281 -0.000137067 -0.000072154 21 6 0.000285484 -0.000062113 -0.000948502 22 6 0.000801762 -0.000245496 -0.000741835 23 6 -0.000840771 0.000264547 0.000418869 24 6 -0.000279033 -0.000014424 0.000666396 25 6 -0.001112179 0.000610144 0.000343502 26 6 0.000172246 -0.000659577 -0.000363455 27 6 -0.000000001 -0.000487592 -0.000306455 28 6 -0.001880458 0.000868408 0.001316283 29 6 0.001121863 -0.000501355 -0.000707455 30 6 -0.000122619 -0.000210102 0.000435339 31 6 -0.000832060 0.000996026 0.000535879 32 1 0.000043937 0.000003307 -0.000064830 33 1 0.000164719 0.000647622 -0.000608601 34 1 -0.000213318 -0.000801294 0.000614537 35 1 -0.000064370 0.000729171 -0.000065857 36 1 0.000077305 0.000193926 -0.000011395 37 1 -0.000205857 0.000130275 0.000044225 38 1 0.000212192 -0.000097309 0.000006312 39 1 -0.000137365 -0.000014856 0.000204423 40 1 -0.000067800 0.000002455 -0.000016442 41 1 -0.000041884 0.000092826 -0.000106678 42 1 -0.000114832 0.000041051 0.000102469 43 1 -0.000068692 0.000053657 -0.000055166 44 1 -0.000609493 0.000389195 -0.000168687 45 1 0.000450446 -0.000026605 0.000198329 46 1 -0.000102398 -0.000021412 -0.000048410 47 1 -0.000322834 -0.000293240 -0.000015022 48 1 0.000022693 0.000027148 0.000133859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894663 RMS 0.000573577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262271 RMS 0.000443265 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 11 12 DE= 2.32D-04 DEPred=-1.63D-04 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.79D-01 DXMaxT set to 3.85D-01 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00248 0.00377 0.00520 0.00635 0.00881 Eigenvalues --- 0.01005 0.01206 0.01296 0.01525 0.01585 Eigenvalues --- 0.01790 0.01830 0.01836 0.01933 0.02052 Eigenvalues --- 0.02055 0.02114 0.02127 0.02134 0.02159 Eigenvalues --- 0.02171 0.02175 0.02187 0.02202 0.02209 Eigenvalues --- 0.02218 0.02229 0.02238 0.02242 0.02245 Eigenvalues --- 0.02257 0.02268 0.02426 0.02470 0.02490 Eigenvalues --- 0.02518 0.02830 0.04373 0.04508 0.04996 Eigenvalues --- 0.05386 0.05583 0.05625 0.05870 0.06009 Eigenvalues --- 0.06268 0.07383 0.08502 0.09646 0.12696 Eigenvalues --- 0.15797 0.15943 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16014 0.16018 0.16161 0.16337 0.17980 Eigenvalues --- 0.18223 0.18913 0.20605 0.22012 0.22376 Eigenvalues --- 0.22535 0.22885 0.23430 0.23510 0.23807 Eigenvalues --- 0.24416 0.24576 0.24699 0.24941 0.24986 Eigenvalues --- 0.25002 0.25040 0.25402 0.25874 0.27819 Eigenvalues --- 0.28258 0.29189 0.29583 0.29880 0.30739 Eigenvalues --- 0.31541 0.33442 0.34307 0.34437 0.34481 Eigenvalues --- 0.34550 0.34680 0.34865 0.35245 0.35337 Eigenvalues --- 0.35397 0.35436 0.35485 0.35528 0.35641 Eigenvalues --- 0.35702 0.35931 0.36304 0.36542 0.37383 Eigenvalues --- 0.38871 0.39909 0.41439 0.42020 0.42297 Eigenvalues --- 0.43231 0.43455 0.44671 0.45181 0.46485 Eigenvalues --- 0.46678 0.46736 0.46933 0.47195 0.47473 Eigenvalues --- 0.47870 0.48088 0.49319 0.51015 0.51695 Eigenvalues --- 0.52984 0.53543 0.55256 0.58558 0.62604 Eigenvalues --- 0.64604 0.87085 1.23270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.64762957D-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: 0.37243 0.62757 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09478373 RMS(Int)= 0.00406217 Iteration 2 RMS(Cart)= 0.00694414 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29380 -0.00058 -0.00085 -0.00007 -0.00091 3.29288 R2 3.23611 -0.00002 0.00002 -0.00061 -0.00060 3.23551 R3 2.57341 -0.00033 -0.00154 -0.00080 -0.00234 2.57107 R4 2.54421 0.00123 0.00116 0.00126 0.00243 2.54664 R5 2.66219 0.00108 0.00096 0.00126 0.00223 2.66441 R6 1.83884 0.00094 0.00108 0.00068 0.00176 1.84061 R7 2.56665 0.00009 0.00048 0.00059 0.00106 2.56771 R8 2.55079 0.00000 -0.00051 -0.00056 -0.00108 2.54971 R9 2.73069 0.00098 0.00113 0.00118 0.00232 2.73300 R10 2.50748 -0.00012 -0.00033 -0.00005 -0.00037 2.50710 R11 2.56997 -0.00057 -0.00058 -0.00013 -0.00070 2.56927 R12 2.49976 0.00019 0.00037 0.00097 0.00134 2.50111 R13 2.47152 -0.00007 -0.00039 -0.00005 -0.00043 2.47108 R14 2.60536 0.00006 0.00018 0.00033 0.00051 2.60588 R15 2.21036 -0.00067 -0.00034 0.00002 -0.00032 2.21004 R16 2.04354 0.00004 0.00008 0.00017 0.00025 2.04379 R17 2.04331 0.00020 0.00053 0.00019 0.00072 2.04403 R18 2.93565 0.00017 -0.00277 0.00035 -0.00242 2.93323 R19 2.06149 0.00072 0.00098 0.00027 0.00125 2.06273 R20 2.06435 0.00027 0.00012 -0.00012 -0.00001 2.06434 R21 2.96373 -0.00115 -0.00425 -0.00069 -0.00494 2.95879 R22 2.87260 -0.00069 -0.00025 -0.00003 -0.00028 2.87232 R23 2.88578 -0.00004 0.00106 -0.00013 0.00093 2.88671 R24 2.83599 -0.00041 -0.00052 0.00014 -0.00038 2.83561 R25 2.06729 0.00050 0.00026 -0.00013 0.00013 2.06742 R26 2.06443 -0.00008 0.00014 -0.00001 0.00013 2.06456 R27 2.06281 0.00042 0.00050 0.00016 0.00066 2.06347 R28 2.06576 -0.00012 -0.00012 0.00003 -0.00009 2.06567 R29 2.59907 0.00005 -0.00002 -0.00003 -0.00004 2.59902 R30 2.04185 -0.00006 -0.00003 0.00004 0.00000 2.04185 R31 2.76639 -0.00000 -0.00026 -0.00028 -0.00054 2.76585 R32 2.68820 0.00086 0.00100 0.00007 0.00107 2.68926 R33 2.65503 -0.00065 -0.00059 -0.00002 -0.00061 2.65443 R34 2.65522 -0.00117 -0.00118 -0.00026 -0.00144 2.65378 R35 2.61342 0.00055 0.00035 0.00008 0.00042 2.61384 R36 2.05038 0.00024 0.00037 -0.00000 0.00037 2.05074 R37 2.65643 -0.00095 -0.00093 -0.00017 -0.00110 2.65533 R38 2.04969 -0.00003 0.00005 -0.00005 0.00000 2.04969 R39 2.65297 -0.00058 -0.00054 -0.00002 -0.00056 2.65241 R40 2.61590 0.00054 0.00045 0.00005 0.00050 2.61640 R41 2.05041 -0.00018 -0.00014 -0.00011 -0.00025 2.05016 R42 2.04938 0.00000 0.00003 0.00003 0.00006 2.04944 R43 2.63818 -0.00028 -0.00020 0.00010 -0.00010 2.63808 R44 2.63479 -0.00014 0.00113 -0.00003 0.00110 2.63589 R45 2.62134 -0.00034 -0.00045 -0.00021 -0.00065 2.62068 R46 2.04616 -0.00013 -0.00022 -0.00009 -0.00031 2.04585 R47 2.62213 -0.00045 -0.00078 -0.00028 -0.00107 2.62106 R48 2.62691 0.00064 0.00062 0.00023 0.00085 2.62776 R49 2.04840 -0.00009 -0.00020 -0.00007 -0.00027 2.04813 R50 2.61750 -0.00008 0.00016 0.00006 0.00022 2.61772 R51 2.04802 0.00010 0.00017 -0.00000 0.00017 2.04819 A1 1.56057 -0.00012 -0.00028 0.00027 -0.00001 1.56057 A2 1.85467 0.00027 0.00093 -0.00056 0.00037 1.85505 A3 1.91529 -0.00001 -0.00021 -0.00046 -0.00065 1.91464 A4 2.12985 -0.00116 -0.00470 -0.00054 -0.00520 2.12466 A5 2.23086 0.00117 0.00660 0.00071 0.00736 2.23822 A6 1.77614 -0.00031 -0.00016 0.00101 0.00083 1.77697 A7 1.78001 -0.00025 -0.00031 0.00072 0.00041 1.78042 A8 1.95246 0.00035 0.00066 0.00003 0.00069 1.95314 A9 2.02133 0.00054 0.00045 -0.00109 -0.00063 2.02070 A10 2.11423 -0.00024 -0.00020 0.00066 0.00046 2.11469 A11 2.14756 -0.00030 -0.00024 0.00046 0.00021 2.14777 A12 1.93195 0.00002 0.00024 -0.00023 -0.00000 1.93195 A13 2.12836 0.00085 0.00411 0.00105 0.00517 2.13353 A14 2.22278 -0.00088 -0.00436 -0.00085 -0.00521 2.21757 A15 1.96538 0.00226 -0.00072 0.00249 0.00178 1.96716 A16 1.86933 -0.00031 0.00698 -0.00008 0.00690 1.87623 A17 1.90071 -0.00131 -0.01030 -0.00140 -0.01169 1.88902 A18 1.93342 -0.00082 0.00035 -0.00103 -0.00068 1.93274 A19 1.90466 -0.00032 0.00167 0.00019 0.00189 1.90655 A20 1.88848 0.00043 0.00192 -0.00030 0.00161 1.89009 A21 1.91882 -0.00026 -0.00256 0.00160 -0.00095 1.91787 A22 1.92174 0.00048 0.00261 0.00107 0.00368 1.92542 A23 1.86384 0.00044 0.00067 0.00173 0.00241 1.86624 A24 1.90501 -0.00034 0.00064 -0.00245 -0.00182 1.90319 A25 1.92805 0.00060 -0.00249 -0.00092 -0.00341 1.92463 A26 1.92623 -0.00091 0.00110 -0.00091 0.00019 1.92641 A27 1.93623 0.00053 0.00114 0.00121 0.00234 1.93857 A28 1.91369 0.00075 0.00520 0.00333 0.00853 1.92222 A29 1.88321 -0.00066 -0.00097 -0.00164 -0.00260 1.88061 A30 1.93285 -0.00104 -0.00437 -0.00079 -0.00517 1.92768 A31 1.90547 0.00024 -0.00019 -0.00085 -0.00105 1.90442 A32 1.89113 0.00018 -0.00080 -0.00137 -0.00217 1.88896 A33 1.92622 0.00010 -0.00061 0.00041 -0.00019 1.92603 A34 1.93094 0.00015 0.00072 -0.00019 0.00053 1.93146 A35 1.93101 -0.00014 0.00049 -0.00015 0.00035 1.93135 A36 1.89422 -0.00011 -0.00029 -0.00008 -0.00038 1.89384 A37 1.89123 -0.00000 -0.00017 0.00028 0.00011 1.89133 A38 1.88909 -0.00001 -0.00017 -0.00027 -0.00044 1.88866 A39 1.98728 0.00005 0.00011 -0.00021 -0.00012 1.98716 A40 2.14691 -0.00052 -0.00194 -0.00165 -0.00362 2.14329 A41 2.14874 0.00047 0.00198 0.00202 0.00397 2.15272 A42 1.93047 0.00039 0.00072 0.00001 0.00073 1.93120 A43 2.10225 -0.00023 -0.00032 -0.00017 -0.00049 2.10176 A44 2.25024 -0.00016 -0.00036 0.00017 -0.00019 2.25005 A45 1.99395 -0.00066 -0.00119 -0.00009 -0.00128 1.99267 A46 2.08622 0.00047 0.00099 0.00034 0.00133 2.08755 A47 2.20301 0.00019 0.00019 -0.00026 -0.00007 2.20294 A48 2.11526 0.00026 0.00019 -0.00002 0.00017 2.11543 A49 2.09554 0.00018 0.00060 0.00007 0.00067 2.09621 A50 2.07237 -0.00044 -0.00079 -0.00004 -0.00083 2.07155 A51 2.11047 0.00020 0.00038 -0.00004 0.00033 2.11080 A52 2.09745 -0.00015 -0.00023 0.00025 0.00003 2.09747 A53 2.07523 -0.00004 -0.00015 -0.00021 -0.00036 2.07487 A54 2.09068 0.00037 0.00073 0.00005 0.00078 2.09146 A55 2.09964 0.00005 0.00026 -0.00016 0.00010 2.09974 A56 2.09285 -0.00042 -0.00099 0.00011 -0.00087 2.09198 A57 2.09459 0.00059 0.00082 0.00026 0.00108 2.09567 A58 2.09653 0.00014 0.00061 -0.00025 0.00035 2.09689 A59 2.09206 -0.00073 -0.00143 -0.00000 -0.00143 2.09063 A60 2.09062 0.00042 0.00093 -0.00009 0.00084 2.09146 A61 2.09209 -0.00038 -0.00075 0.00023 -0.00052 2.09157 A62 2.10047 -0.00005 -0.00018 -0.00014 -0.00031 2.10016 A63 2.11016 0.00018 0.00018 0.00013 0.00031 2.11047 A64 2.08020 -0.00015 0.00013 0.00031 0.00045 2.08065 A65 2.09282 -0.00003 -0.00032 -0.00045 -0.00077 2.09205 A66 2.10682 0.00140 -0.00080 0.00144 0.00064 2.10746 A67 2.13584 -0.00192 0.00006 -0.00156 -0.00150 2.13434 A68 2.04034 0.00053 0.00069 0.00010 0.00079 2.04113 A69 2.09364 -0.00044 -0.00039 -0.00037 -0.00076 2.09288 A70 2.08892 0.00030 0.00023 0.00053 0.00077 2.08969 A71 2.10062 0.00014 0.00016 -0.00016 -0.00001 2.10061 A72 2.07038 -0.00024 -0.00042 -0.00045 -0.00087 2.06950 A73 2.07596 -0.00025 -0.00044 -0.00016 -0.00061 2.07535 A74 2.13684 0.00049 0.00087 0.00062 0.00148 2.13833 A75 2.06347 -0.00021 -0.00069 -0.00038 -0.00107 2.06240 A76 2.09891 0.00024 0.00094 0.00064 0.00157 2.10048 A77 2.12079 -0.00002 -0.00024 -0.00026 -0.00049 2.12030 A78 2.07858 -0.00008 0.00091 0.00006 0.00097 2.07955 A79 2.12104 0.00002 -0.00042 -0.00028 -0.00070 2.12034 A80 2.08355 0.00006 -0.00049 0.00022 -0.00027 2.08328 A81 2.07578 -0.00069 0.00140 -0.00092 0.00048 2.07626 A82 2.05354 0.00098 0.00009 0.00086 0.00096 2.05450 A83 2.15345 -0.00028 -0.00137 -0.00002 -0.00139 2.15206 A84 3.15106 -0.00087 -0.00275 -0.01062 -0.01337 3.13769 A85 3.14092 0.00006 0.00042 -0.00137 -0.00095 3.13997 D1 -0.00245 0.00008 0.00110 0.00104 0.00214 -0.00031 D2 -3.12066 -0.00022 -0.00928 -0.00630 -0.01556 -3.13622 D3 0.00680 -0.00013 -0.00109 -0.00088 -0.00197 0.00483 D4 -3.11397 -0.00007 -0.00296 -0.00116 -0.00412 -3.11810 D5 1.22124 -0.00014 0.01349 0.00317 0.01665 1.23789 D6 -0.87826 0.00014 0.01268 0.00451 0.01718 -0.86108 D7 -2.96983 0.00070 0.00948 0.00397 0.01345 -2.95638 D8 0.00766 0.00019 -0.00066 0.00474 0.00408 0.01174 D9 3.03010 0.00032 0.01536 0.00239 0.01780 3.04790 D10 -0.00985 -0.00020 0.00079 -0.00447 -0.00368 -0.01353 D11 -3.13752 -0.00019 0.00140 -0.00253 -0.00114 -3.13865 D12 -3.02353 -0.00013 -0.01559 -0.00183 -0.01738 -3.04092 D13 0.13199 -0.00012 -0.01498 0.00011 -0.01484 0.11715 D14 -1.25813 -0.00025 -0.08137 -0.01354 -0.09490 -1.35303 D15 2.89543 -0.00043 -0.08617 -0.01375 -0.09992 2.79552 D16 0.85695 -0.00009 -0.08678 -0.01264 -0.09943 0.75751 D17 1.74135 -0.00023 -0.06284 -0.01645 -0.07928 1.66208 D18 -0.38827 -0.00040 -0.06763 -0.01667 -0.08429 -0.47256 D19 -2.42675 -0.00007 -0.06824 -0.01555 -0.08381 -2.51056 D20 -0.00336 -0.00013 0.00035 -0.00372 -0.00337 -0.00673 D21 3.12595 -0.00001 0.00151 -0.00072 0.00078 3.12673 D22 -0.00224 0.00002 0.00010 0.00120 0.00129 -0.00094 D23 -3.13128 -0.00011 -0.00108 -0.00186 -0.00295 -3.13423 D24 0.00712 0.00011 -0.00052 0.00200 0.00148 0.00860 D25 3.13385 0.00012 -0.00108 -0.00004 -0.00111 3.13274 D26 -0.00267 -0.00001 -0.00078 -0.00089 -0.00168 -0.00434 D27 3.11552 0.00028 0.00960 0.00641 0.01603 3.13154 D28 0.00817 -0.00010 -0.00009 0.00019 0.00010 0.00827 D29 -3.13693 -0.00015 -0.00185 -0.00180 -0.00365 -3.14058 D30 1.30719 -0.00045 -0.08056 -0.02332 -0.10388 1.20331 D31 -2.86639 -0.00023 -0.07854 -0.02255 -0.10109 -2.96748 D32 -0.74544 -0.00120 -0.07834 -0.02586 -0.10419 -0.84964 D33 -2.88304 0.00012 -0.07186 -0.02245 -0.09432 -2.97736 D34 -0.77344 0.00033 -0.06985 -0.02168 -0.09153 -0.86497 D35 1.34751 -0.00064 -0.06965 -0.02499 -0.09463 1.25288 D36 -0.80563 -0.00005 -0.06824 -0.02332 -0.09157 -0.89719 D37 1.30397 0.00017 -0.06622 -0.02255 -0.08877 1.21520 D38 -2.85827 -0.00080 -0.06602 -0.02586 -0.09188 -2.95014 D39 -0.97312 -0.00004 -0.01417 -0.00749 -0.02166 -0.99478 D40 1.16725 -0.00049 -0.01537 -0.00540 -0.02076 1.14649 D41 -3.05963 -0.00024 -0.01399 -0.00614 -0.02014 -3.07976 D42 -3.08093 0.00019 -0.01304 -0.00858 -0.02162 -3.10255 D43 -0.94056 -0.00025 -0.01423 -0.00649 -0.02072 -0.96128 D44 1.11575 -0.00001 -0.01286 -0.00723 -0.02010 1.09565 D45 1.08020 0.00024 -0.01106 -0.00526 -0.01633 1.06387 D46 -3.06261 -0.00020 -0.01226 -0.00318 -0.01543 -3.07804 D47 -1.00630 0.00005 -0.01089 -0.00392 -0.01481 -1.02111 D48 0.03861 -0.00007 -0.01707 0.00856 -0.00851 0.03010 D49 -3.08157 -0.00026 -0.01427 0.00964 -0.00464 -3.08621 D50 2.12477 0.00022 -0.02113 0.01101 -0.01012 2.11466 D51 -0.99541 0.00003 -0.01833 0.01209 -0.00625 -1.00165 D52 -2.05006 -0.00041 -0.02123 0.00674 -0.01450 -2.06456 D53 1.11294 -0.00059 -0.01844 0.00782 -0.01062 1.10232 D54 1.02321 0.00031 -0.00321 0.00272 -0.00048 1.02273 D55 3.11993 0.00034 -0.00350 0.00276 -0.00074 3.11919 D56 -1.06982 0.00033 -0.00292 0.00221 -0.00071 -1.07054 D57 -1.10602 -0.00029 -0.00758 -0.00180 -0.00937 -1.11539 D58 0.99070 -0.00026 -0.00787 -0.00176 -0.00963 0.98108 D59 3.08414 -0.00027 -0.00729 -0.00232 -0.00960 3.07453 D60 3.09635 -0.00003 -0.00384 0.00091 -0.00293 3.09342 D61 -1.09012 0.00000 -0.00413 0.00095 -0.00318 -1.09330 D62 1.00332 -0.00000 -0.00355 0.00039 -0.00316 1.00016 D63 2.20582 -0.00002 0.02472 0.01148 0.03619 2.24201 D64 -0.91025 -0.00035 0.01339 0.00349 0.01688 -0.89337 D65 -1.93499 0.00046 0.02675 0.01474 0.04148 -1.89351 D66 1.23213 0.00014 0.01541 0.00675 0.02216 1.25429 D67 0.15445 0.00025 0.02342 0.01237 0.03579 0.19024 D68 -2.96161 -0.00007 0.01209 0.00438 0.01647 -2.94514 D69 -0.00990 0.00016 0.00092 0.00060 0.00151 -0.00839 D70 3.13548 0.00021 0.00282 0.00274 0.00555 3.14103 D71 3.10862 0.00010 0.00299 0.00090 0.00390 3.11252 D72 -0.02918 0.00015 0.00489 0.00304 0.00793 -0.02125 D73 3.01246 0.00004 -0.00113 0.00008 -0.00105 3.01140 D74 -0.12487 -0.00006 -0.00314 -0.00192 -0.00506 -0.12993 D75 -0.13310 -0.00001 -0.00312 -0.00217 -0.00529 -0.13840 D76 3.01276 -0.00011 -0.00514 -0.00416 -0.00930 3.00346 D77 -3.14072 -0.00010 -0.00239 -0.00202 -0.00441 3.13806 D78 -0.00968 -0.00009 -0.00262 -0.00155 -0.00417 -0.01385 D79 -0.00334 0.00000 -0.00040 -0.00005 -0.00045 -0.00379 D80 3.12769 0.00001 -0.00063 0.00042 -0.00021 3.12748 D81 3.13793 0.00013 0.00294 0.00247 0.00541 -3.13985 D82 -0.00722 0.00005 0.00186 0.00123 0.00309 -0.00413 D83 0.00050 0.00003 0.00098 0.00052 0.00150 0.00200 D84 3.13853 -0.00004 -0.00010 -0.00072 -0.00082 3.13771 D85 0.00394 -0.00003 -0.00049 -0.00047 -0.00096 0.00298 D86 3.13979 -0.00000 -0.00024 0.00014 -0.00010 3.13969 D87 -3.12722 -0.00004 -0.00026 -0.00093 -0.00119 -3.12842 D88 0.00863 -0.00001 -0.00001 -0.00033 -0.00034 0.00829 D89 3.13858 0.00003 0.00072 0.00063 0.00135 3.13994 D90 -0.00171 0.00003 0.00082 0.00052 0.00134 -0.00036 D91 0.00271 0.00000 0.00047 0.00003 0.00050 0.00321 D92 -3.13758 0.00000 0.00057 -0.00008 0.00049 -3.13709 D93 -3.14137 -0.00000 -0.00015 -0.00017 -0.00032 3.14149 D94 0.00145 0.00002 0.00014 0.00041 0.00055 0.00200 D95 -0.00109 -0.00000 -0.00025 -0.00006 -0.00031 -0.00140 D96 -3.14145 0.00002 0.00003 0.00052 0.00056 -3.14089 D97 0.00168 -0.00003 -0.00066 -0.00047 -0.00112 0.00055 D98 -3.13634 0.00004 0.00043 0.00078 0.00121 -3.13512 D99 -3.14115 -0.00005 -0.00094 -0.00105 -0.00199 3.14004 D100 0.00402 0.00002 0.00014 0.00020 0.00034 0.00436 D101 -3.12960 0.00002 0.00472 0.00115 0.00587 -3.12373 D102 0.01157 -0.00007 0.00358 0.00125 0.00483 0.01640 D103 -0.00829 0.00016 0.00206 0.00011 0.00218 -0.00611 D104 3.13289 0.00007 0.00093 0.00020 0.00113 3.13402 D105 0.01748 -0.00031 -0.00893 0.00184 -0.00709 0.01040 D106 3.12745 0.00008 -0.00384 -0.00126 -0.00510 3.12236 D107 -3.10346 -0.00049 -0.00622 0.00286 -0.00335 -3.10682 D108 0.00650 -0.00011 -0.00112 -0.00024 -0.00136 0.00514 D109 -3.14039 -0.00006 -0.00060 -0.00012 -0.00072 -3.14111 D110 0.00296 -0.00010 -0.00100 0.00018 -0.00082 0.00214 D111 0.00162 0.00003 0.00055 -0.00021 0.00034 0.00196 D112 -3.13821 -0.00001 0.00014 0.00009 0.00023 -3.13798 D113 -3.13518 -0.00008 -0.00152 -0.00005 -0.00157 -3.13675 D114 0.00022 0.00001 0.00004 -0.00003 0.00001 0.00022 D115 0.00465 -0.00004 -0.00112 -0.00035 -0.00147 0.00318 D116 3.14004 0.00005 0.00044 -0.00033 0.00011 3.14015 D117 -0.00649 0.00010 0.00205 0.00022 0.00227 -0.00421 D118 3.12944 0.00016 0.00291 -0.00062 0.00229 3.13173 D119 3.14139 0.00001 0.00047 0.00020 0.00066 -3.14113 D120 -0.00586 0.00006 0.00133 -0.00065 0.00068 -0.00519 D121 3.11128 0.00033 0.00409 -0.00302 0.00108 3.11236 D122 0.00094 -0.00002 -0.00096 0.00007 -0.00088 0.00006 D123 -0.02477 0.00028 0.00326 -0.00219 0.00106 -0.02371 D124 -3.13511 -0.00008 -0.00180 0.00090 -0.00089 -3.13601 Item Value Threshold Converged? Maximum Force 0.002262 0.000002 NO RMS Force 0.000443 0.000001 NO Maximum Displacement 0.747524 0.000006 NO RMS Displacement 0.097105 0.000004 NO Predicted change in Energy=-3.191679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874190 8.152557 6.746822 2 9 0 -1.800933 10.945206 2.992180 3 9 0 2.388559 9.337725 -0.061211 4 8 0 1.185758 8.338135 4.475826 5 7 0 1.075050 11.293208 4.956315 6 7 0 2.356808 11.064853 5.345181 7 7 0 2.214868 12.977635 4.121007 8 7 0 -0.465516 7.293503 6.523869 9 7 0 3.542939 3.942381 12.083875 10 6 0 2.989399 12.106474 4.820782 11 6 0 1.016548 12.425361 4.224687 12 6 0 0.021141 10.335837 5.209956 13 6 0 0.051113 9.136620 4.224919 14 6 0 -1.256709 8.294785 4.404923 15 6 0 -1.250362 7.068619 3.493886 16 6 0 -1.411694 7.881495 5.839077 17 6 0 -2.140576 7.425378 8.112292 18 6 0 -0.856044 7.030321 7.819933 19 6 0 2.793905 4.467642 11.355325 20 6 0 0.076961 6.374395 8.737246 21 6 0 -0.224581 6.229446 10.101481 22 6 0 0.659392 5.604925 10.962741 23 6 0 1.879746 5.109268 10.473376 24 6 0 2.194329 5.250565 9.112807 25 6 0 1.300146 5.875784 8.260465 26 6 0 0.167614 9.633782 2.793293 27 6 0 1.241128 9.247597 1.988753 28 6 0 1.341534 9.728486 0.691874 29 6 0 0.407953 10.595586 0.143833 30 6 0 -0.663056 10.993418 0.936484 31 6 0 -0.760698 10.509898 2.230918 32 1 0 4.053542 12.242197 4.958161 33 1 0 0.088642 12.799438 3.813546 34 1 0 1.021356 7.888783 5.324203 35 1 0 -2.104000 8.933956 4.139475 36 1 0 -2.691456 7.314325 9.035158 37 1 0 -1.157155 6.617471 10.498234 38 1 0 0.416856 5.500146 12.014721 39 1 0 3.136025 4.867614 8.733910 40 1 0 1.540008 5.979901 7.207942 41 1 0 1.992120 8.574427 2.382348 42 1 0 0.521713 10.950857 -0.873771 43 1 0 -1.418707 11.676310 0.565824 44 1 0 -0.929319 10.868265 5.141894 45 1 0 0.134352 9.965507 6.231416 46 1 0 -0.383292 6.439775 3.709145 47 1 0 -2.154595 6.474468 3.641127 48 1 0 -1.205981 7.368685 2.443709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800844 0.000000 3 F 8.686222 5.427618 0.000000 4 O 4.655646 4.233007 4.799022 0.000000 5 N 5.354073 3.500031 5.542995 2.995928 0.000000 6 N 6.148936 4.778886 5.675655 3.092270 1.358774 7 N 7.488311 4.640225 5.547077 4.765494 2.198686 8 N 2.566981 5.252723 7.462430 2.830625 4.563793 9 N 9.348223 12.659204 13.339619 9.097327 10.532200 10 C 7.329717 5.257339 5.644540 4.191956 2.084346 11 C 6.305224 3.412936 5.457548 4.098429 1.349249 12 C 3.938478 2.934249 5.863966 2.426127 1.446243 13 C 3.985696 2.867177 4.886206 1.409947 2.496850 14 C 2.849730 3.052336 5.858502 2.443880 3.838187 15 C 3.793854 3.947501 5.570395 2.917285 5.039186 16 C 1.742518 4.200316 7.167700 2.968792 4.313114 17 C 1.712159 6.222547 9.538149 5.012136 5.938059 18 C 2.546350 6.286998 8.829722 4.130664 5.486496 19 C 8.181944 11.533151 12.418506 8.055704 9.512631 20 C 3.979063 7.577901 9.567531 4.821349 6.283816 21 C 4.687486 8.675566 10.943957 6.171193 7.335084 22 C 6.062229 9.904628 11.766534 7.058865 8.282904 23 C 6.763781 10.177125 11.362934 6.846737 8.326261 24 C 6.301534 9.265697 10.045158 5.661440 7.419080 25 C 4.989979 7.941698 9.078545 4.516609 6.349533 26 C 5.203555 2.373725 3.628834 2.355044 2.873292 27 C 6.385466 3.625311 2.350972 2.648720 3.608121 28 C 7.544420 4.080063 1.347624 4.034307 4.550256 29 C 7.767903 3.621394 2.355220 4.946436 4.908328 30 C 6.835176 2.350101 3.612349 4.795371 4.389753 31 C 5.515187 1.360552 4.067636 3.680334 3.378067 32 H 8.241234 6.310480 6.033425 4.868115 3.126020 33 H 6.243075 2.771879 5.682149 4.641714 2.132522 34 H 4.155562 4.769211 5.742069 0.974007 3.424666 35 H 2.828786 2.335222 6.163755 3.360154 4.042234 36 H 2.443872 7.105907 10.613417 6.071942 6.830450 37 H 4.402021 8.688186 11.466200 6.687251 7.586707 38 H 6.754039 10.769100 12.823524 8.091992 9.154992 39 H 7.131764 9.709693 9.894177 5.829180 7.733440 40 H 4.941479 7.320437 8.052055 3.626461 5.789408 41 H 6.550387 4.514392 2.590515 2.255815 3.854620 42 H 8.799777 4.510021 2.597608 5.990447 5.866284 43 H 7.262231 2.562775 4.511920 5.763225 5.063794 44 H 3.705858 2.320970 6.357921 3.364336 2.057307 45 H 3.550176 3.898435 6.713622 2.614555 2.067266 46 H 4.285519 4.777306 5.504258 2.579435 5.219005 47 H 3.602657 4.531413 6.522713 3.915090 5.948158 48 H 4.681256 3.666918 4.803379 3.284775 5.188273 6 7 8 9 10 6 N 0.000000 7 N 2.275409 0.000000 8 N 4.855708 6.728117 0.000000 9 N 9.876563 12.116388 7.629639 0.000000 10 C 1.326702 1.359597 6.164546 10.941267 0.000000 11 C 2.214224 1.323529 5.815386 11.836825 2.085464 12 C 2.450529 3.602409 3.349477 10.026469 3.478098 13 C 3.207694 4.409765 2.991514 10.046698 4.220024 14 C 4.649180 5.836227 2.473557 10.047206 5.721131 15 C 5.692878 6.878777 3.138049 10.321676 6.716860 16 C 4.957752 6.486475 1.307641 8.891709 6.185223 17 C 6.413201 8.107269 2.312208 7.759322 7.685267 18 C 5.720513 7.647425 1.378971 6.860584 7.039152 19 C 8.935104 11.184392 6.477059 1.169502 10.054363 20 C 6.221270 8.335652 2.457251 5.397001 7.528460 21 C 7.257212 9.341041 3.740264 4.832676 8.529649 22 C 8.015549 10.177705 4.880605 3.512240 9.242441 23 C 7.873688 10.118108 5.086231 2.592593 9.063335 24 C 6.930177 9.199245 4.236859 3.515300 8.127552 25 C 6.044986 8.270921 2.853639 4.835972 7.314813 26 C 3.654131 4.139497 4.449152 11.406129 4.264667 27 C 3.976528 4.405436 5.224787 11.634223 4.387484 28 C 4.946709 4.804023 6.573183 12.965450 5.041643 29 C 5.574251 4.975642 7.236819 14.023476 5.551621 30 C 5.344277 4.728716 6.704272 13.844560 5.446751 31 C 4.441335 4.303041 5.372314 12.598981 4.829045 32 H 2.101150 2.149981 6.882071 10.950957 1.081525 33 H 3.240258 2.155719 6.161839 12.600713 3.147875 34 H 3.445475 5.363634 2.001086 8.223481 4.681404 35 H 5.088542 5.916444 3.325815 10.950672 6.039185 36 H 7.291596 8.960691 3.355863 7.715721 8.543873 37 H 7.660359 9.617237 4.090350 5.635712 8.919446 38 H 8.900121 11.020727 5.843302 3.493395 10.100213 39 H 7.106084 9.375492 4.872404 3.499129 8.230137 40 H 5.476658 7.678078 2.493117 5.651366 6.733064 41 H 3.887621 4.739282 4.983265 10.861883 4.406345 42 H 6.485055 5.649992 8.311193 15.038189 6.312912 43 H 6.121328 5.247442 7.457604 14.734215 6.141751 44 H 3.298273 3.921424 3.860555 10.777757 4.122211 45 H 2.633114 4.225552 2.754083 9.063541 3.837306 46 H 5.619263 7.047247 2.942496 9.580624 6.687470 47 H 6.657942 7.849438 3.440059 10.495397 7.718273 48 H 5.896920 6.780550 4.147487 11.279388 6.760054 11 12 13 14 15 11 C 0.000000 12 C 2.515492 0.000000 13 C 3.427518 1.552197 0.000000 14 C 4.718246 2.539070 1.565723 0.000000 15 C 5.862392 3.903374 2.550466 1.527583 0.000000 16 C 5.399012 2.910773 2.514090 1.500543 2.487311 17 C 7.076774 4.644065 4.779489 3.909178 4.716930 18 C 6.748248 4.302077 4.264218 3.663564 4.344150 19 C 10.831911 8.938092 8.953488 8.908569 9.215389 20 C 7.606589 5.304518 5.290713 4.922967 5.453123 21 C 8.629396 6.391388 6.562137 6.146681 6.739195 22 C 9.594127 7.475522 7.631587 7.342464 7.846869 23 C 9.660044 7.646896 7.655500 7.537307 7.896196 24 C 8.761198 6.768676 6.601988 6.583397 6.836921 25 C 7.698370 5.552795 5.336550 5.220563 5.536084 26 C 3.249999 2.520833 1.519966 2.533567 3.013561 27 C 3.892046 3.612310 2.535526 3.603460 3.636055 28 C 4.456402 4.746091 3.807611 4.753220 4.652321 29 C 4.513517 5.087504 4.348699 5.120710 5.139296 30 C 3.960279 4.377568 3.843377 4.434536 4.721153 31 C 3.286748 3.084840 2.553619 3.143096 3.698278 32 H 3.129676 4.467423 5.118759 6.639798 7.552577 33 H 1.081656 2.832640 3.686037 4.738312 5.893844 34 H 4.667922 2.646045 1.925329 2.489878 3.030418 35 H 4.683480 2.761779 2.166307 1.094031 2.150573 36 H 7.938048 5.578520 5.829309 4.945592 5.730865 37 H 8.821222 6.571187 6.867350 6.320738 7.019480 38 H 10.440444 8.357352 8.604576 8.277673 8.822945 39 H 9.052338 7.212642 6.933404 7.055618 7.179322 40 H 7.121641 5.027234 4.591308 4.586636 4.771340 41 H 4.379001 3.870747 2.734709 3.837173 3.743883 42 H 5.330413 6.135190 5.432271 6.171071 6.106427 43 H 4.458567 5.043609 4.690349 5.118558 5.461932 44 H 2.655600 1.091552 2.191046 2.696871 4.154071 45 H 3.294862 1.092402 2.172559 2.839444 4.219415 46 H 6.168677 4.194675 2.779875 2.165185 1.092517 47 H 6.768295 4.701619 3.506139 2.168671 1.091939 48 H 5.803576 4.238153 2.806883 2.169468 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.430394 0.000000 18 C 2.226440 1.375343 0.000000 19 C 7.731135 6.604133 5.691085 0.000000 20 C 3.589822 2.532313 1.463626 4.227509 0.000000 21 C 4.722985 3.009678 2.499121 3.713130 1.404662 22 C 5.976964 4.390779 3.769024 2.450240 2.425725 23 C 6.324203 5.205966 4.267992 1.423097 2.804412 24 C 5.535567 4.951994 3.760828 2.449765 2.426373 25 C 4.152116 3.776475 2.485192 3.713804 1.404319 26 C 3.852470 6.204558 5.752651 10.338994 6.779557 27 C 4.871211 7.228702 6.581573 10.629759 7.426489 28 C 6.122528 8.514224 7.932129 11.978942 8.807785 29 C 6.566065 8.946595 8.557530 12.997770 9.579914 30 C 5.854908 8.149000 7.945140 12.770614 9.095872 31 C 4.511221 6.782985 6.584348 11.506471 7.754764 32 H 7.047024 8.456796 7.710865 10.146631 8.032795 33 H 5.526296 7.233889 7.087050 11.559226 8.094698 34 H 2.486942 4.240990 3.238866 7.156855 3.851508 35 H 2.115564 4.249755 4.327469 9.798261 5.696265 36 H 3.489184 1.080501 2.219497 6.601209 2.938767 37 H 4.834282 2.704173 2.726611 4.579001 2.164072 38 H 6.866804 5.047369 4.643055 2.674179 3.409059 39 H 6.176187 5.896702 4.631336 2.673732 3.410025 40 H 3.768606 4.056348 2.686816 4.589115 2.152882 41 H 4.900518 7.157635 6.329583 9.900649 6.992331 42 H 7.630293 10.013297 9.635835 14.026608 10.654269 43 H 6.496758 8.691415 8.632723 13.642739 9.854921 44 H 3.104761 4.705728 4.680499 9.666286 5.842433 45 H 2.624365 3.894258 3.481320 7.972088 4.379334 46 H 2.769978 4.842227 4.179810 8.511636 5.049545 47 H 2.713414 4.571186 4.411080 9.382103 5.564197 48 H 3.440032 5.745391 5.398216 10.189801 6.499474 21 22 23 24 25 21 C 0.000000 22 C 1.383187 0.000000 23 C 2.412737 1.405140 0.000000 24 C 2.790485 2.429785 1.403594 0.000000 25 C 2.416445 2.790381 2.412563 1.384539 0.000000 26 C 8.071737 9.122139 9.076690 7.953391 6.730167 27 C 8.779174 9.702574 9.461630 8.224172 7.120884 28 C 10.160547 11.088724 10.830727 9.575550 8.492856 29 C 10.891191 11.917160 11.788356 10.592587 9.431451 30 C 10.338514 11.459082 11.490926 10.392174 9.147953 31 C 8.975269 10.115343 10.201807 9.151676 7.878930 32 H 8.994958 9.572284 9.274787 8.342703 7.682294 33 H 9.099508 10.158630 10.329575 9.460527 8.317441 34 H 5.208469 6.094271 5.914095 4.763358 3.570928 35 H 6.811175 8.079341 8.403379 7.535053 6.158180 36 H 2.898185 4.226797 5.275096 5.304340 4.313054 37 H 1.085205 2.130930 3.390880 3.875601 3.405295 38 H 2.145649 1.084650 2.160690 3.412156 3.875015 39 H 3.875373 3.412481 2.159254 1.084900 2.147326 40 H 3.398326 3.874869 3.396540 2.142097 1.084519 41 H 8.366463 9.176996 8.802539 7.509196 6.504903 42 H 11.971000 12.988494 12.834569 11.619928 10.478387 43 H 11.046403 12.217860 12.335535 11.286946 10.012281 44 H 6.827357 8.006810 8.335562 7.555387 6.294511 45 H 5.391140 6.455678 6.680096 5.897169 4.711895 46 H 6.397764 7.375555 7.255785 6.103926 4.885342 47 H 6.746937 7.891810 8.051044 7.095799 5.799305 48 H 7.804004 8.897437 8.893944 7.779808 6.507233 26 27 28 29 30 26 C 0.000000 27 C 1.396014 0.000000 28 C 2.408945 1.386806 0.000000 29 C 2.828863 2.432074 1.387006 0.000000 30 C 2.446705 2.789458 2.382912 1.390548 0.000000 31 C 1.394851 2.378940 2.720044 2.393535 1.385238 32 H 5.156639 5.068993 5.645789 6.259345 6.322945 33 H 3.326940 4.156160 4.554703 4.292518 3.479115 34 H 3.190517 3.608310 4.994547 5.877013 5.632769 35 H 2.731701 3.989218 4.938516 5.003606 4.071469 36 H 7.246727 8.297867 9.576198 9.971393 9.123522 37 H 8.379693 9.223914 10.587094 11.202168 10.527113 38 H 10.108601 10.735123 12.121913 12.918265 12.412477 39 H 8.174274 8.262689 9.566746 10.679020 10.618773 40 H 5.892659 6.164990 7.520002 8.513973 8.325865 41 H 2.149401 1.082619 2.147747 3.406702 3.871950 42 H 3.912471 3.407740 2.148847 1.083825 2.163911 43 H 3.413203 3.872737 3.380656 2.163960 1.083853 44 H 2.871087 4.156886 5.124309 5.181048 4.215689 45 H 3.454250 4.443033 5.674504 6.126217 5.452410 46 H 3.368080 3.671833 4.784828 5.532476 5.338688 47 H 4.011575 4.685245 5.613345 5.981749 5.473636 48 H 2.672010 3.118596 3.889399 4.278680 3.962977 31 32 33 34 35 31 C 0.000000 32 H 5.797898 0.000000 33 H 2.909997 4.164264 0.000000 34 H 4.428812 5.317928 5.221740 0.000000 35 H 2.816140 7.037757 4.455991 3.501973 0.000000 36 H 7.761263 9.295205 8.067258 5.280735 5.189992 37 H 9.146402 9.459457 9.189874 5.756105 6.833478 38 H 11.054730 10.415171 10.983928 7.129800 8.953506 39 H 9.450329 8.335622 9.818878 5.022488 8.068570 40 H 7.112305 7.113067 7.754642 2.731538 5.605419 41 H 3.368528 4.933235 4.849976 3.172853 4.471571 42 H 3.387937 6.939222 5.057246 6.931149 6.007903 43 H 2.136827 7.039770 3.752495 6.552972 4.556437 44 H 2.937795 5.172074 2.555422 3.565905 2.475130 45 H 4.135392 4.707925 3.725500 2.433639 3.232728 46 H 4.346665 7.410375 6.378004 2.584777 3.060549 47 H 4.496258 8.575677 6.713202 3.862602 2.509978 48 H 3.179745 7.598432 5.748528 3.678149 2.476315 36 37 38 39 40 36 H 0.000000 37 H 2.231653 0.000000 38 H 4.672327 2.454722 0.000000 39 H 6.327454 4.960468 4.307865 0.000000 40 H 4.798405 4.302001 4.959513 2.472455 0.000000 41 H 8.233080 8.922735 10.233048 7.442534 5.497483 42 H 11.033390 12.284923 13.994087 11.668248 9.542610 43 H 9.611266 11.149575 13.137410 11.568126 9.236926 44 H 5.558158 6.841895 8.824094 8.089339 5.853394 45 H 4.782774 5.575219 7.312036 6.423475 4.337572 46 H 5.870168 6.835361 8.396769 6.332894 4.018973 47 H 5.485358 6.930747 8.813555 7.517252 5.159153 48 H 6.756981 8.089628 9.885814 8.042077 5.671604 41 42 43 44 45 41 H 0.000000 42 H 4.290901 0.000000 43 H 4.955318 2.522685 0.000000 44 H 4.627265 6.188743 4.672564 0.000000 45 H 4.494633 7.183638 6.118642 1.770148 0.000000 46 H 3.458282 6.493999 6.194663 4.686410 4.365844 47 H 4.815557 6.898187 6.087542 4.801984 4.912864 48 H 3.418395 5.179050 4.703970 4.427618 4.784005 46 47 48 46 H 0.000000 47 H 1.772948 0.000000 48 H 1.772293 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): 0.2418758 0.0696332 0.0647178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7450954657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000540 -0.002113 -0.001861 Rot= 1.000000 -0.000236 -0.000531 -0.000376 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1277 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2388 631. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28948103 A.U. after 11 cycles NFock= 11 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 -0.000088751 0.000016294 -0.000266842 2 9 -0.000314673 -0.000210376 -0.000392550 3 9 0.000220637 -0.000089043 -0.000182160 4 8 0.000039869 0.000325800 -0.000112302 5 7 0.000484275 0.000147427 0.000021731 6 7 0.000150795 -0.000467053 0.000704498 7 7 -0.000064857 0.000340298 -0.000244087 8 7 -0.000277149 0.000301729 -0.000042308 9 7 -0.000138924 0.000063655 -0.000334631 10 6 -0.001171138 -0.000117217 -0.000437710 11 6 0.000425651 -0.000150624 0.000305647 12 6 0.000189350 -0.000615609 -0.000264582 13 6 -0.000620602 0.000382677 -0.000195214 14 6 0.000567172 0.000409575 0.000102735 15 6 -0.000011192 -0.000039475 0.000157657 16 6 0.000078825 -0.000144984 -0.000024573 17 6 0.000006192 -0.000019168 -0.000293307 18 6 0.000332428 -0.000262218 0.000165303 19 6 0.000325561 -0.000163329 0.000748125 20 6 0.000203915 -0.000091938 -0.000027763 21 6 0.000193848 -0.000021665 -0.000458311 22 6 0.000393527 -0.000145613 -0.000297182 23 6 -0.000101797 0.000005157 -0.000137416 24 6 -0.000246557 0.000023983 0.000337473 25 6 -0.000501348 0.000248012 0.000105321 26 6 0.000317355 -0.000293869 0.000081465 27 6 0.000005006 -0.000197386 0.000072167 28 6 -0.000604836 0.000290132 0.000430835 29 6 0.000432815 -0.000238623 -0.000277290 30 6 -0.000065673 -0.000077286 0.000217573 31 6 -0.000156963 0.000338756 0.000103942 32 1 -0.000072755 0.000003665 -0.000011815 33 1 0.000038667 0.000314277 -0.000078089 34 1 -0.000012406 -0.000241950 0.000163178 35 1 -0.000158656 0.000411666 -0.000106505 36 1 0.000057407 0.000073405 -0.000017782 37 1 -0.000093370 0.000074906 0.000011761 38 1 0.000122223 -0.000051600 0.000013528 39 1 -0.000049131 -0.000007439 0.000108775 40 1 -0.000052175 0.000045022 -0.000009608 41 1 0.000019528 -0.000012032 0.000040323 42 1 -0.000041489 0.000004849 0.000046358 43 1 -0.000041447 0.000030122 -0.000023115 44 1 0.000012605 -0.000024350 0.000111537 45 1 0.000384142 -0.000008469 0.000112014 46 1 -0.000007581 -0.000016413 -0.000017269 47 1 -0.000128541 -0.000142866 0.000004278 48 1 0.000020219 -0.000000813 0.000086186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171138 RMS 0.000259802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871908 RMS 0.000215893 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 8 9 10 11 12 13 DE= -2.48D-04 DEPred=-3.19D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 6.4666D-01 1.1430D+00 Trust test= 7.76D-01 RLast= 3.81D-01 DXMaxT set to 6.47D-01 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00281 0.00381 0.00642 0.00743 0.00906 Eigenvalues --- 0.01010 0.01222 0.01336 0.01493 0.01619 Eigenvalues --- 0.01789 0.01830 0.01842 0.01937 0.02052 Eigenvalues --- 0.02055 0.02112 0.02127 0.02134 0.02160 Eigenvalues --- 0.02174 0.02178 0.02188 0.02204 0.02209 Eigenvalues --- 0.02219 0.02230 0.02239 0.02244 0.02256 Eigenvalues --- 0.02259 0.02384 0.02455 0.02477 0.02505 Eigenvalues --- 0.02751 0.03164 0.04380 0.04472 0.05015 Eigenvalues --- 0.05366 0.05607 0.05625 0.05896 0.05955 Eigenvalues --- 0.06940 0.07474 0.08575 0.09657 0.12703 Eigenvalues --- 0.15796 0.15972 0.15990 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16015 0.16029 0.16160 0.16330 0.18070 Eigenvalues --- 0.18551 0.18953 0.20786 0.22004 0.22362 Eigenvalues --- 0.22477 0.22952 0.23320 0.23512 0.23839 Eigenvalues --- 0.23872 0.24553 0.24616 0.24982 0.24988 Eigenvalues --- 0.25007 0.25015 0.25344 0.25801 0.27813 Eigenvalues --- 0.29124 0.29547 0.29849 0.30162 0.30820 Eigenvalues --- 0.31836 0.33414 0.34408 0.34445 0.34487 Eigenvalues --- 0.34556 0.34688 0.34987 0.35275 0.35349 Eigenvalues --- 0.35397 0.35436 0.35484 0.35529 0.35637 Eigenvalues --- 0.35762 0.35930 0.36364 0.36647 0.38097 Eigenvalues --- 0.39077 0.39489 0.41442 0.42046 0.42290 Eigenvalues --- 0.43307 0.43699 0.44909 0.45191 0.46489 Eigenvalues --- 0.46679 0.46851 0.46992 0.47197 0.47464 Eigenvalues --- 0.47868 0.48083 0.49356 0.51056 0.51798 Eigenvalues --- 0.52981 0.53525 0.55320 0.58602 0.62670 Eigenvalues --- 0.64406 0.84680 1.23304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.98052375D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52256 0.07213 0.46536 -0.32308 1.12282 RFO-DIIS coefs: -1.44160 0.29461 0.13225 0.01972 0.13523 Iteration 1 RMS(Cart)= 0.00869421 RMS(Int)= 0.00002660 Iteration 2 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29288 -0.00025 0.00028 -0.00030 -0.00002 3.29287 R2 3.23551 0.00010 0.00000 0.00020 0.00021 3.23572 R3 2.57107 -0.00005 -0.00009 0.00016 0.00007 2.57114 R4 2.54664 0.00030 -0.00015 0.00001 -0.00014 2.54650 R5 2.66441 -0.00002 -0.00024 -0.00004 -0.00029 2.66413 R6 1.84061 0.00026 -0.00018 0.00014 -0.00004 1.84056 R7 2.56771 -0.00033 0.00002 -0.00021 -0.00019 2.56752 R8 2.54971 0.00018 -0.00008 0.00041 0.00033 2.55004 R9 2.73300 -0.00015 0.00006 -0.00026 -0.00020 2.73280 R10 2.50710 0.00003 -0.00008 0.00004 -0.00004 2.50707 R11 2.56927 -0.00015 0.00017 -0.00036 -0.00019 2.56908 R12 2.50111 -0.00058 0.00008 -0.00055 -0.00047 2.50063 R13 2.47108 -0.00016 -0.00003 -0.00016 -0.00018 2.47090 R14 2.60588 -0.00010 -0.00000 -0.00009 -0.00009 2.60578 R15 2.21004 -0.00033 0.00010 -0.00022 -0.00012 2.20992 R16 2.04379 -0.00007 -0.00004 -0.00005 -0.00009 2.04370 R17 2.04403 0.00010 -0.00015 0.00016 0.00001 2.04404 R18 2.93323 -0.00031 0.00008 -0.00066 -0.00058 2.93265 R19 2.06273 -0.00003 -0.00038 0.00050 0.00012 2.06285 R20 2.06434 0.00015 -0.00018 0.00033 0.00015 2.06449 R21 2.95879 -0.00068 0.00009 -0.00073 -0.00064 2.95815 R22 2.87232 -0.00028 0.00026 -0.00047 -0.00021 2.87211 R23 2.88671 0.00002 0.00015 0.00002 0.00017 2.88689 R24 2.83561 -0.00040 0.00015 -0.00050 -0.00035 2.83527 R25 2.06742 0.00039 -0.00010 0.00029 0.00019 2.06761 R26 2.06456 -0.00000 0.00006 -0.00004 0.00002 2.06458 R27 2.06347 0.00018 -0.00018 0.00030 0.00013 2.06359 R28 2.06567 -0.00008 0.00004 -0.00009 -0.00005 2.06562 R29 2.59902 0.00010 -0.00002 0.00006 0.00005 2.59907 R30 2.04185 -0.00005 0.00001 -0.00004 -0.00003 2.04182 R31 2.76585 0.00007 0.00002 0.00002 0.00004 2.76589 R32 2.68926 0.00042 -0.00032 0.00064 0.00032 2.68958 R33 2.65443 -0.00030 0.00023 -0.00042 -0.00020 2.65423 R34 2.65378 -0.00055 0.00038 -0.00069 -0.00031 2.65347 R35 2.61384 0.00028 -0.00013 0.00024 0.00011 2.61395 R36 2.05074 0.00011 -0.00011 0.00024 0.00013 2.05087 R37 2.65533 -0.00049 0.00031 -0.00056 -0.00025 2.65508 R38 2.04969 -0.00001 -0.00000 0.00003 0.00003 2.04972 R39 2.65241 -0.00026 0.00019 -0.00036 -0.00017 2.65224 R40 2.61640 0.00030 -0.00013 0.00027 0.00013 2.61653 R41 2.05016 -0.00008 0.00006 -0.00007 -0.00001 2.05015 R42 2.04944 0.00000 -0.00002 0.00003 0.00000 2.04945 R43 2.63808 -0.00018 0.00007 -0.00023 -0.00016 2.63792 R44 2.63589 0.00045 0.00015 0.00035 0.00050 2.63638 R45 2.62068 -0.00020 0.00007 -0.00015 -0.00008 2.62061 R46 2.04585 0.00004 0.00006 -0.00001 0.00005 2.04590 R47 2.62106 -0.00030 0.00012 -0.00027 -0.00015 2.62091 R48 2.62776 0.00021 -0.00017 0.00030 0.00013 2.62789 R49 2.04813 -0.00005 0.00003 -0.00007 -0.00004 2.04810 R50 2.61772 -0.00003 0.00006 -0.00008 -0.00003 2.61770 R51 2.04819 0.00005 -0.00005 0.00010 0.00005 2.04824 A1 1.56057 -0.00023 0.00000 -0.00030 -0.00030 1.56026 A2 1.85505 0.00016 -0.00036 0.00084 0.00048 1.85553 A3 1.91464 0.00030 -0.00002 0.00031 0.00029 1.91493 A4 2.12466 -0.00020 -0.00066 -0.00087 -0.00152 2.12314 A5 2.23822 -0.00010 0.00098 0.00042 0.00141 2.23963 A6 1.77697 -0.00075 0.00013 -0.00099 -0.00086 1.77611 A7 1.78042 -0.00051 0.00001 -0.00066 -0.00064 1.77978 A8 1.95314 0.00013 -0.00018 0.00032 0.00013 1.95328 A9 2.02070 0.00080 -0.00012 0.00117 0.00105 2.02175 A10 2.11469 -0.00039 0.00000 -0.00055 -0.00055 2.11414 A11 2.14777 -0.00041 0.00010 -0.00062 -0.00052 2.14725 A12 1.93195 0.00016 0.00002 0.00017 0.00019 1.93214 A13 2.13353 0.00022 -0.00019 0.00115 0.00096 2.13449 A14 2.21757 -0.00038 0.00017 -0.00130 -0.00113 2.21644 A15 1.96716 0.00036 -0.00158 0.00144 -0.00013 1.96703 A16 1.87623 -0.00014 0.00136 0.00054 0.00190 1.87812 A17 1.88902 -0.00023 -0.00090 -0.00129 -0.00220 1.88682 A18 1.93274 0.00002 0.00097 -0.00063 0.00034 1.93308 A19 1.90655 -0.00011 0.00031 -0.00051 -0.00019 1.90637 A20 1.89009 0.00010 -0.00017 0.00043 0.00026 1.89035 A21 1.91787 -0.00036 -0.00102 -0.00025 -0.00127 1.91660 A22 1.92542 0.00041 -0.00036 0.00038 0.00002 1.92543 A23 1.86624 -0.00029 -0.00080 -0.00018 -0.00099 1.86526 A24 1.90319 -0.00024 0.00142 -0.00096 0.00047 1.90366 A25 1.92463 0.00079 0.00031 0.00075 0.00106 1.92569 A26 1.92641 -0.00030 0.00039 0.00030 0.00068 1.92710 A27 1.93857 0.00027 -0.00066 0.00085 0.00019 1.93876 A28 1.92222 0.00004 -0.00068 0.00030 -0.00038 1.92185 A29 1.88061 -0.00018 0.00080 -0.00057 0.00023 1.88084 A30 1.92768 -0.00033 0.00039 -0.00130 -0.00091 1.92677 A31 1.90442 0.00007 -0.00011 0.00061 0.00050 1.90492 A32 1.88896 0.00014 0.00029 0.00012 0.00041 1.88937 A33 1.92603 0.00003 -0.00008 -0.00011 -0.00019 1.92584 A34 1.93146 0.00008 -0.00013 0.00041 0.00028 1.93175 A35 1.93135 -0.00005 0.00016 -0.00008 0.00008 1.93143 A36 1.89384 -0.00005 0.00003 -0.00008 -0.00005 1.89379 A37 1.89133 -0.00001 0.00007 -0.00022 -0.00015 1.89118 A38 1.88866 -0.00000 -0.00004 0.00006 0.00002 1.88868 A39 1.98716 0.00019 0.00004 0.00016 0.00020 1.98736 A40 2.14329 -0.00010 0.00013 -0.00030 -0.00016 2.14314 A41 2.15272 -0.00010 -0.00021 0.00015 -0.00005 2.15267 A42 1.93120 0.00025 -0.00014 0.00042 0.00029 1.93148 A43 2.10176 -0.00012 0.00012 -0.00014 -0.00002 2.10174 A44 2.25005 -0.00013 0.00002 -0.00028 -0.00026 2.24979 A45 1.99267 -0.00035 0.00028 -0.00059 -0.00031 1.99236 A46 2.08755 0.00019 -0.00020 0.00034 0.00014 2.08769 A47 2.20294 0.00016 -0.00007 0.00024 0.00018 2.20311 A48 2.11543 0.00014 -0.00016 0.00033 0.00017 2.11559 A49 2.09621 0.00009 -0.00006 0.00014 0.00008 2.09629 A50 2.07155 -0.00023 0.00023 -0.00047 -0.00025 2.07130 A51 2.11080 0.00013 -0.00010 0.00024 0.00014 2.11094 A52 2.09747 -0.00011 0.00009 -0.00028 -0.00018 2.09729 A53 2.07487 -0.00003 0.00001 0.00003 0.00004 2.07491 A54 2.09146 0.00017 -0.00023 0.00046 0.00023 2.09168 A55 2.09974 0.00005 -0.00012 0.00029 0.00017 2.09991 A56 2.09198 -0.00022 0.00035 -0.00074 -0.00039 2.09158 A57 2.09567 0.00011 -0.00031 0.00041 0.00011 2.09577 A58 2.09689 0.00027 -0.00014 0.00052 0.00037 2.09726 A59 2.09063 -0.00037 0.00045 -0.00093 -0.00048 2.09015 A60 2.09146 0.00024 -0.00029 0.00064 0.00035 2.09180 A61 2.09157 -0.00021 0.00033 -0.00069 -0.00037 2.09120 A62 2.10016 -0.00003 -0.00003 0.00005 0.00002 2.10018 A63 2.11047 0.00006 -0.00005 0.00006 0.00001 2.11049 A64 2.08065 -0.00010 0.00014 -0.00033 -0.00019 2.08046 A65 2.09205 0.00004 -0.00009 0.00027 0.00018 2.09223 A66 2.10746 -0.00087 -0.00062 -0.00060 -0.00122 2.10624 A67 2.13434 0.00082 0.00087 0.00024 0.00110 2.13544 A68 2.04113 0.00005 -0.00021 0.00037 0.00016 2.04128 A69 2.09288 0.00000 0.00025 -0.00024 0.00002 2.09290 A70 2.08969 -0.00003 -0.00015 -0.00003 -0.00018 2.08951 A71 2.10061 0.00002 -0.00011 0.00027 0.00016 2.10077 A72 2.06950 -0.00008 0.00007 -0.00003 0.00004 2.06954 A73 2.07535 -0.00011 0.00015 -0.00023 -0.00008 2.07528 A74 2.13833 0.00019 -0.00022 0.00026 0.00004 2.13836 A75 2.06240 -0.00008 0.00009 -0.00010 -0.00001 2.06239 A76 2.10048 0.00008 -0.00008 0.00006 -0.00002 2.10046 A77 2.12030 0.00000 -0.00001 0.00004 0.00003 2.12033 A78 2.07955 0.00009 0.00006 0.00012 0.00018 2.07973 A79 2.12034 -0.00005 -0.00003 0.00001 -0.00002 2.12032 A80 2.08328 -0.00004 -0.00003 -0.00013 -0.00016 2.08313 A81 2.07626 0.00050 0.00048 0.00050 0.00098 2.07724 A82 2.05450 -0.00024 -0.00047 -0.00001 -0.00048 2.05402 A83 2.15206 -0.00025 0.00003 -0.00040 -0.00037 2.15169 A84 3.13769 0.00034 0.00554 0.00148 0.00702 3.14471 A85 3.13997 0.00012 0.00269 -0.00578 -0.00309 3.13688 D1 -0.00031 -0.00000 -0.00088 0.00063 -0.00025 -0.00055 D2 -3.13622 -0.00004 0.00154 -0.00076 0.00075 -3.13548 D3 0.00483 -0.00001 0.00092 -0.00087 0.00005 0.00488 D4 -3.11810 -0.00004 0.00040 -0.00091 -0.00051 -3.11861 D5 1.23789 -0.00022 -0.00131 0.00043 -0.00088 1.23701 D6 -0.86108 0.00005 -0.00220 0.00154 -0.00066 -0.86174 D7 -2.95638 0.00036 -0.00198 0.00108 -0.00090 -2.95728 D8 0.01174 -0.00014 -0.00230 -0.00057 -0.00287 0.00887 D9 3.04790 -0.00012 0.00079 -0.00185 -0.00107 3.04683 D10 -0.01353 0.00011 0.00218 0.00006 0.00224 -0.01129 D11 -3.13865 0.00009 0.00244 -0.00154 0.00089 -3.13776 D12 -3.04092 0.00009 -0.00102 0.00154 0.00052 -3.04040 D13 0.11715 0.00007 -0.00076 -0.00006 -0.00083 0.11631 D14 -1.35303 0.00007 -0.00665 0.00259 -0.00405 -1.35709 D15 2.79552 -0.00008 -0.00780 0.00209 -0.00571 2.78981 D16 0.75751 0.00000 -0.00783 0.00197 -0.00587 0.75164 D17 1.66208 0.00012 -0.00304 0.00103 -0.00201 1.66007 D18 -0.47256 -0.00003 -0.00419 0.00052 -0.00367 -0.47623 D19 -2.51056 0.00006 -0.00422 0.00041 -0.00383 -2.51439 D20 -0.00673 0.00013 0.00180 0.00093 0.00272 -0.00401 D21 3.12673 0.00003 0.00043 0.00018 0.00060 3.12733 D22 -0.00094 -0.00006 -0.00056 -0.00090 -0.00146 -0.00240 D23 -3.13423 0.00004 0.00084 -0.00013 0.00070 -3.13353 D24 0.00860 -0.00003 -0.00099 0.00046 -0.00053 0.00807 D25 3.13274 -0.00000 -0.00125 0.00219 0.00093 3.13367 D26 -0.00434 0.00002 0.00058 -0.00021 0.00038 -0.00397 D27 3.13154 0.00005 -0.00179 0.00119 -0.00063 3.13092 D28 0.00827 -0.00003 0.00015 -0.00049 -0.00034 0.00793 D29 -3.14058 -0.00002 0.00058 -0.00059 -0.00002 -3.14060 D30 1.20331 -0.00005 -0.00016 -0.00107 -0.00123 1.20209 D31 -2.96748 0.00008 -0.00034 -0.00136 -0.00170 -2.96919 D32 -0.84964 0.00005 0.00125 -0.00114 0.00011 -0.84953 D33 -2.97736 0.00003 0.00119 0.00017 0.00136 -2.97600 D34 -0.86497 0.00015 0.00100 -0.00012 0.00088 -0.86409 D35 1.25288 0.00012 0.00260 0.00010 0.00269 1.25557 D36 -0.89719 0.00009 0.00178 -0.00001 0.00176 -0.89543 D37 1.21520 0.00022 0.00160 -0.00031 0.00129 1.21648 D38 -2.95014 0.00019 0.00319 -0.00009 0.00310 -2.94704 D39 -0.99478 0.00009 -0.00033 -0.00011 -0.00044 -0.99523 D40 1.14649 -0.00012 -0.00074 -0.00098 -0.00173 1.14476 D41 -3.07976 -0.00004 -0.00031 -0.00100 -0.00131 -3.08107 D42 -3.10255 0.00044 0.00024 0.00057 0.00082 -3.10174 D43 -0.96128 0.00022 -0.00016 -0.00030 -0.00047 -0.96175 D44 1.09565 0.00031 0.00027 -0.00032 -0.00005 1.09560 D45 1.06387 -0.00020 -0.00131 0.00008 -0.00123 1.06264 D46 -3.07804 -0.00042 -0.00172 -0.00079 -0.00251 -3.08055 D47 -1.02111 -0.00033 -0.00128 -0.00081 -0.00209 -1.02320 D48 0.03010 -0.00008 -0.01081 0.00055 -0.01026 0.01984 D49 -3.08621 -0.00020 -0.01243 0.00039 -0.01204 -3.09825 D50 2.11466 -0.00024 -0.01234 0.00056 -0.01178 2.10288 D51 -1.00165 -0.00037 -0.01396 0.00040 -0.01356 -1.01522 D52 -2.06456 -0.00022 -0.01011 0.00004 -0.01006 -2.07462 D53 1.10232 -0.00035 -0.01173 -0.00012 -0.01185 1.09047 D54 1.02273 -0.00000 -0.00032 -0.00045 -0.00077 1.02196 D55 3.11919 0.00001 -0.00042 -0.00036 -0.00077 3.11842 D56 -1.07054 0.00002 -0.00045 -0.00006 -0.00051 -1.07104 D57 -1.11539 -0.00000 0.00072 -0.00051 0.00021 -1.11518 D58 0.98108 0.00001 0.00062 -0.00042 0.00020 0.98128 D59 3.07453 0.00002 0.00059 -0.00012 0.00047 3.07500 D60 3.09342 -0.00002 0.00020 -0.00026 -0.00006 3.09336 D61 -1.09330 -0.00001 0.00010 -0.00016 -0.00006 -1.09336 D62 1.00016 0.00000 0.00007 0.00014 0.00020 1.00036 D63 2.24201 -0.00001 0.00107 0.00124 0.00231 2.24432 D64 -0.89337 -0.00005 0.00367 -0.00028 0.00340 -0.88997 D65 -1.89351 0.00013 0.00005 0.00163 0.00168 -1.89183 D66 1.25429 0.00009 0.00266 0.00011 0.00277 1.25706 D67 0.19024 0.00011 0.00032 0.00169 0.00201 0.19225 D68 -2.94514 0.00007 0.00293 0.00017 0.00310 -2.94204 D69 -0.00839 0.00002 -0.00081 0.00096 0.00015 -0.00824 D70 3.14103 0.00001 -0.00127 0.00107 -0.00020 3.14083 D71 3.11252 0.00005 -0.00024 0.00101 0.00077 3.11329 D72 -0.02125 0.00004 -0.00069 0.00112 0.00042 -0.02083 D73 3.01140 -0.00001 -0.00046 -0.00073 -0.00119 3.01021 D74 -0.12993 -0.00002 0.00031 -0.00137 -0.00107 -0.13099 D75 -0.13840 -0.00000 0.00002 -0.00085 -0.00083 -0.13922 D76 3.00346 -0.00001 0.00079 -0.00149 -0.00070 3.00276 D77 3.13806 -0.00001 0.00076 -0.00077 -0.00001 3.13805 D78 -0.01385 -0.00002 0.00077 -0.00113 -0.00036 -0.01421 D79 -0.00379 -0.00000 0.00000 -0.00014 -0.00014 -0.00392 D80 3.12748 -0.00001 0.00001 -0.00049 -0.00049 3.12699 D81 -3.13985 0.00002 -0.00095 0.00101 0.00006 -3.13979 D82 -0.00413 0.00001 -0.00047 0.00064 0.00017 -0.00397 D83 0.00200 0.00001 -0.00020 0.00038 0.00018 0.00218 D84 3.13771 0.00001 0.00028 0.00001 0.00029 3.13801 D85 0.00298 -0.00000 0.00026 -0.00032 -0.00006 0.00292 D86 3.13969 -0.00001 -0.00004 -0.00012 -0.00016 3.13953 D87 -3.12842 0.00001 0.00026 0.00003 0.00028 -3.12813 D88 0.00829 0.00000 -0.00004 0.00023 0.00019 0.00848 D89 3.13994 -0.00000 -0.00043 0.00061 0.00018 3.14012 D90 -0.00036 0.00000 -0.00033 0.00055 0.00022 -0.00014 D91 0.00321 -0.00000 -0.00013 0.00041 0.00028 0.00349 D92 -3.13709 0.00001 -0.00003 0.00035 0.00032 -3.13677 D93 3.14149 0.00001 0.00023 -0.00037 -0.00014 3.14135 D94 0.00200 0.00001 0.00001 -0.00020 -0.00019 0.00180 D95 -0.00140 0.00000 0.00013 -0.00031 -0.00018 -0.00158 D96 -3.14089 -0.00000 -0.00009 -0.00014 -0.00023 -3.14112 D97 0.00055 -0.00001 0.00013 -0.00016 -0.00002 0.00053 D98 -3.13512 -0.00001 -0.00035 0.00022 -0.00013 -3.13525 D99 3.14004 -0.00001 0.00036 -0.00033 0.00003 3.14007 D100 0.00436 0.00000 -0.00013 0.00005 -0.00008 0.00428 D101 -3.12373 -0.00004 -0.00013 -0.00015 -0.00028 -3.12401 D102 0.01640 -0.00008 -0.00025 -0.00082 -0.00106 0.01534 D103 -0.00611 0.00010 0.00142 0.00000 0.00143 -0.00469 D104 3.13402 0.00005 0.00131 -0.00066 0.00064 3.13466 D105 0.01040 -0.00022 -0.00181 -0.00278 -0.00459 0.00581 D106 3.12236 0.00005 0.00012 0.00064 0.00076 3.12311 D107 -3.10682 -0.00033 -0.00337 -0.00293 -0.00630 -3.11311 D108 0.00514 -0.00006 -0.00144 0.00049 -0.00095 0.00419 D109 -3.14111 -0.00003 -0.00049 -0.00004 -0.00053 3.14154 D110 0.00214 -0.00006 -0.00047 -0.00044 -0.00091 0.00123 D111 0.00196 0.00002 -0.00037 0.00063 0.00025 0.00221 D112 -3.13798 -0.00002 -0.00035 0.00023 -0.00012 -3.13810 D113 -3.13675 -0.00005 -0.00054 -0.00002 -0.00056 -3.13731 D114 0.00022 0.00001 0.00017 0.00004 0.00020 0.00043 D115 0.00318 -0.00001 -0.00056 0.00038 -0.00018 0.00300 D116 3.14015 0.00004 0.00015 0.00043 0.00058 3.14073 D117 -0.00421 0.00005 0.00057 0.00011 0.00068 -0.00353 D118 3.13173 0.00010 0.00115 0.00077 0.00192 3.13365 D119 -3.14113 -0.00000 -0.00014 0.00005 -0.00009 -3.14122 D120 -0.00519 0.00005 0.00043 0.00072 0.00115 -0.00404 D121 3.11236 0.00027 0.00236 0.00283 0.00519 3.11755 D122 0.00006 -0.00002 0.00044 -0.00055 -0.00011 -0.00006 D123 -0.02371 0.00022 0.00180 0.00218 0.00398 -0.01973 D124 -3.13601 -0.00007 -0.00012 -0.00120 -0.00133 -3.13733 Item Value Threshold Converged? Maximum Force 0.000872 0.000002 NO RMS Force 0.000216 0.000001 NO Maximum Displacement 0.038729 0.000006 NO RMS Displacement 0.008695 0.000004 NO Predicted change in Energy=-2.463410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.878041 8.152254 6.747659 2 9 0 -1.819930 10.924711 2.976729 3 9 0 2.403681 9.351557 -0.047958 4 8 0 1.180200 8.338018 4.476370 5 7 0 1.076790 11.290411 4.959358 6 7 0 2.356169 11.058046 5.353303 7 7 0 2.224825 12.970245 4.125835 8 7 0 -0.468434 7.296089 6.522762 9 7 0 3.554537 3.947520 12.072874 10 6 0 2.993728 12.096093 4.827887 11 6 0 1.024367 12.422836 4.227372 12 6 0 0.019971 10.336068 5.211700 13 6 0 0.046793 9.138038 4.225609 14 6 0 -1.261931 8.298191 4.405393 15 6 0 -1.257827 7.072366 3.493733 16 6 0 -1.415781 7.883145 5.838969 17 6 0 -2.142445 7.425010 8.112164 18 6 0 -0.857630 7.031467 7.818881 19 6 0 2.798098 4.471006 11.350827 20 6 0 0.076848 6.376239 8.735225 21 6 0 -0.222824 6.231166 10.099751 22 6 0 0.662582 5.607271 10.960088 23 6 0 1.882606 5.112211 10.469681 24 6 0 2.195272 5.253891 9.108803 25 6 0 1.299759 5.878511 8.257302 26 6 0 0.165472 9.634795 2.794138 27 6 0 1.246057 9.255586 1.995919 28 6 0 1.349489 9.734950 0.698756 29 6 0 0.411603 10.592925 0.143944 30 6 0 -0.667343 10.982815 0.929871 31 6 0 -0.767896 10.501459 2.224874 32 1 0 4.057955 12.227954 4.967983 33 1 0 0.099513 12.800814 3.812924 34 1 0 1.015842 7.889011 5.324912 35 1 0 -2.108640 8.938889 4.141358 36 1 0 -2.692291 7.313218 9.035540 37 1 0 -1.155107 6.618973 10.497590 38 1 0 0.421553 5.502497 12.012432 39 1 0 3.136861 4.871600 8.728996 40 1 0 1.538373 5.982953 7.204525 41 1 0 2.000500 8.589517 2.395030 42 1 0 0.527694 10.946846 -0.873847 43 1 0 -1.427722 11.657118 0.553124 44 1 0 -0.929836 10.870077 5.145941 45 1 0 0.134757 9.964384 6.232577 46 1 0 -0.391203 6.442567 3.708044 47 1 0 -2.162553 6.478936 3.641346 48 1 0 -1.213821 7.372767 2.443665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.798544 0.000000 3 F 8.689955 5.427931 0.000000 4 O 4.654308 4.235645 4.795176 0.000000 5 N 5.356000 3.529242 5.531095 2.993425 0.000000 6 N 6.146934 4.806838 5.664626 3.090383 1.358674 7 N 7.491745 4.675971 5.526974 4.761475 2.198770 8 N 2.567061 5.250504 7.459782 2.826894 4.559227 9 N 9.349640 12.661199 13.320760 9.089600 10.519476 10 C 7.329192 5.288689 5.626233 4.187550 2.083521 11 C 6.310191 3.449423 5.441848 4.095366 1.349422 12 C 3.940392 2.954121 5.857929 2.424674 1.446137 13 C 3.985870 2.869940 4.885068 1.409796 2.496395 14 C 2.849441 3.041555 5.863329 2.443487 3.837951 15 C 3.792003 3.927317 5.580764 2.917436 5.038889 16 C 1.742510 4.196056 7.169410 2.966935 4.312318 17 C 1.712268 6.222911 9.537633 5.009247 5.936748 18 C 2.546711 6.287273 8.826444 4.127009 5.482467 19 C 8.182867 11.536985 12.405952 8.051679 9.503581 20 C 3.979450 7.579357 9.560909 4.817034 6.277431 21 C 4.687994 8.678570 10.936699 6.166824 7.328615 22 C 6.062797 9.908182 11.757048 7.054325 8.275168 23 C 6.764545 10.180288 11.351841 6.842439 8.317640 24 C 6.301905 9.267275 10.033971 5.656999 7.410024 25 C 4.990285 7.942358 9.069622 4.512086 6.341514 26 C 5.204923 2.374667 3.628679 2.353977 2.873977 27 C 6.387844 3.626050 2.350902 2.645544 3.598769 28 C 7.547593 4.080430 1.347551 4.031184 4.543848 29 C 7.770951 3.621394 2.355036 4.944215 4.910924 30 C 6.837099 2.349779 3.612248 4.794374 4.401521 31 C 5.516073 1.360590 4.067793 3.680325 3.391566 32 H 8.239334 6.341378 6.014145 4.863616 3.125125 33 H 6.252008 2.811272 5.666831 4.639461 2.133237 34 H 4.154014 4.771901 5.738716 0.973983 3.421529 35 H 2.829059 2.320174 6.171038 3.360022 4.042987 36 H 2.443949 7.107256 10.612902 6.068973 6.829297 37 H 4.402436 8.691647 11.460391 6.683103 7.581273 38 H 6.754729 10.773513 12.813942 8.087518 9.147411 39 H 7.132141 9.710742 9.881421 5.824895 7.723677 40 H 4.941589 7.319388 8.043306 3.621802 5.781258 41 H 6.552613 4.515218 2.590647 2.251248 3.837167 42 H 8.803188 4.509851 2.597377 5.988035 5.869057 43 H 7.263591 2.562051 4.511824 5.762772 5.081531 44 H 3.707771 2.345364 6.355692 3.363317 2.058651 45 H 3.553319 3.917088 6.705870 2.611950 2.065638 46 H 4.283299 4.760851 5.511909 2.579218 5.217507 47 H 3.600152 4.508217 6.535549 3.915028 5.948175 48 H 4.679913 3.642503 4.817688 3.285565 5.188790 6 7 8 9 10 6 N 0.000000 7 N 2.276057 0.000000 8 N 4.847508 6.722719 0.000000 9 N 9.856383 12.096823 7.628956 0.000000 10 C 1.326682 1.359496 6.156233 10.918039 0.000000 11 C 2.214513 1.323278 5.812125 11.823056 2.084649 12 C 2.449311 3.602689 3.346475 10.019103 3.476813 13 C 3.208011 4.409035 2.989171 10.041181 4.218679 14 C 4.648223 5.836412 2.473276 10.045743 5.719545 15 C 5.692505 6.878474 3.138186 10.321104 6.715171 16 C 4.954137 6.485941 1.307544 8.891275 6.181827 17 C 6.406854 8.106386 2.311954 7.761170 7.680219 18 C 5.711472 7.642591 1.378921 6.861080 7.030607 19 C 8.919343 11.169880 6.477773 1.169440 10.036382 20 C 6.209027 8.327136 2.457327 5.397490 7.516130 21 C 7.244221 9.332408 3.740220 4.834947 8.516814 22 C 8.000951 10.166661 4.880694 3.515177 9.227293 23 C 7.858405 10.104958 5.086736 2.592699 9.046492 24 C 6.915047 9.185475 4.237158 3.512823 8.110456 25 C 6.031317 8.259386 2.853886 4.834391 7.299914 26 C 3.657065 4.139998 4.446798 11.398500 4.265344 27 C 3.969035 4.392405 5.222203 11.621087 4.375258 28 C 4.942550 4.793560 6.570535 12.950952 5.032717 29 C 5.579883 4.979446 7.234149 14.012096 5.555736 30 C 5.358548 4.746441 6.701637 13.837853 5.462358 31 C 4.456079 4.320294 5.369908 12.594469 4.844415 32 H 2.100770 2.149552 6.872323 10.922385 1.081478 33 H 3.240756 2.154895 6.161800 12.591457 3.146945 34 H 3.440939 5.358951 1.997368 8.216771 4.675318 35 H 5.088630 5.918699 3.325680 10.949625 6.039323 36 H 7.284885 8.960200 3.355576 7.718561 8.538796 37 H 7.648406 9.610508 4.090143 5.639054 8.908266 38 H 8.885429 11.009880 5.843418 3.498171 10.085101 39 H 7.090620 9.359965 4.872758 3.494267 8.211726 40 H 5.463733 7.666277 2.493271 5.648781 6.718404 41 H 3.869305 4.715590 4.980638 10.845452 4.381937 42 H 6.491000 5.654310 8.308436 15.025642 6.317584 43 H 6.141534 5.275384 7.454889 14.729747 6.165673 44 H 3.297902 3.924692 3.857709 10.770971 4.122939 45 H 2.627525 4.223973 2.750972 9.055751 3.832891 46 H 5.617612 7.044766 2.942295 9.579380 6.683873 47 H 6.657168 7.849899 3.440978 10.496850 7.716707 48 H 5.898483 6.781279 4.147350 11.277909 6.760014 11 12 13 14 15 11 C 0.000000 12 C 2.516409 0.000000 13 C 3.427178 1.551892 0.000000 14 C 4.719274 2.538965 1.565383 0.000000 15 C 5.862949 3.903323 2.550427 1.527674 0.000000 16 C 5.400034 2.910616 2.513327 1.500358 2.486453 17 C 7.078035 4.643597 4.778340 3.908695 4.715593 18 C 6.745940 4.299763 4.262303 3.663324 4.343816 19 C 10.822261 8.933411 8.950955 8.908997 9.216916 20 C 7.601307 5.300822 5.288202 4.922771 5.453366 21 C 8.624216 6.387662 6.559584 6.146385 6.739312 22 C 9.587089 7.471174 7.628808 7.342263 7.847352 23 C 9.651333 7.642281 7.652838 7.537517 7.897365 24 C 8.751751 6.763717 6.599101 6.583469 6.838111 25 C 7.690537 5.548276 5.333759 5.220566 5.536979 26 C 3.250390 2.521420 1.519856 2.533798 3.013512 27 C 3.880722 3.607211 2.534476 3.607239 3.644081 28 C 4.447647 4.742955 3.806838 4.756359 4.658256 29 C 4.516463 5.089351 4.348537 5.121179 5.138329 30 C 3.976061 4.384603 3.843837 4.431704 4.713138 31 C 3.303619 3.093415 2.554521 3.138969 3.688999 32 H 3.128760 4.465865 5.117433 6.637826 7.550566 33 H 1.081661 2.835114 3.686328 4.741114 5.895708 34 H 4.664786 2.644365 1.925511 2.490219 3.031452 35 H 4.686259 2.762015 2.166253 1.094132 2.151095 36 H 7.939788 5.578149 5.828206 4.945135 5.729513 37 H 8.817628 6.567971 6.864983 6.320288 7.019269 38 H 10.433678 8.353121 8.601873 8.277503 8.823437 39 H 9.041483 7.207413 6.930477 7.055809 7.180852 40 H 7.113349 5.022600 4.588389 4.586629 4.772372 41 H 4.359432 3.860902 2.732923 3.843161 3.758403 42 H 5.333635 6.137158 5.432081 6.171589 6.105361 43 H 4.483209 5.054039 4.691173 5.113693 5.449403 44 H 2.659650 1.091615 2.191067 2.696905 4.154513 45 H 3.294881 1.092482 2.172212 2.839989 4.219518 46 H 6.167427 4.193971 2.779439 2.165133 1.092527 47 H 6.769774 4.701796 3.506194 2.169004 1.092006 48 H 5.804679 4.238563 2.807251 2.169586 1.093078 16 17 18 19 20 16 C 0.000000 17 C 2.430091 0.000000 18 C 2.226418 1.375369 0.000000 19 C 7.731756 6.604850 5.691657 0.000000 20 C 3.589848 2.532467 1.463647 4.228059 0.000000 21 C 4.722970 3.010102 2.499166 3.713398 1.404557 22 C 5.977044 4.391244 3.769160 2.450348 2.425780 23 C 6.324628 5.206531 4.268393 1.423267 2.804793 24 C 5.535746 4.952053 3.760836 2.450098 2.426302 25 C 4.152234 3.776439 2.485126 3.714295 1.404156 26 C 3.852225 6.204114 5.750834 10.335007 6.776619 27 C 4.872167 7.227821 6.578684 10.621457 7.421316 28 C 6.123536 8.513991 7.929462 11.969720 8.802579 29 C 6.566244 8.947144 8.555676 12.991054 9.576149 30 C 5.853833 8.149800 7.944043 12.767508 9.093840 31 C 4.509657 6.783370 6.583449 11.505029 7.753432 32 H 7.042569 8.449799 7.700264 10.124138 8.017724 33 H 5.530321 7.239414 7.088665 11.553703 8.093499 34 H 2.485374 4.237788 3.234990 7.153381 3.847133 35 H 2.115782 4.249738 4.327523 9.798699 5.696240 36 H 3.488891 1.080487 2.219374 6.601750 2.938750 37 H 4.834132 2.704587 2.726559 4.579258 2.163923 38 H 6.866944 5.047993 4.643267 2.673885 3.409154 39 H 6.176424 5.896733 4.631339 2.673806 3.409935 40 H 3.768620 4.056076 2.686568 4.589631 2.152619 41 H 4.902107 7.155815 6.325708 9.889621 6.985493 42 H 7.630548 10.014058 9.633941 14.019055 10.650257 43 H 6.494857 8.692563 8.632083 13.641413 9.853842 44 H 3.104545 4.705039 4.678114 9.661585 5.838747 45 H 2.625006 3.894473 3.478964 7.966622 4.375087 46 H 2.768731 4.840281 4.178916 8.512980 5.049359 47 H 2.712751 4.569866 4.411339 9.384878 5.565345 48 H 3.439385 5.744298 5.397806 10.190842 6.499433 21 22 23 24 25 21 C 0.000000 22 C 1.383245 0.000000 23 C 2.412829 1.405006 0.000000 24 C 2.790023 2.429253 1.403503 0.000000 25 C 2.416039 2.790093 2.412788 1.384610 0.000000 26 C 8.068919 9.118707 9.072832 7.949050 6.726250 27 C 8.773644 9.695719 9.453961 8.216306 7.114242 28 C 10.155165 11.081720 10.822426 9.566824 8.485648 29 C 10.887862 11.912544 11.782314 10.585625 9.425556 30 C 10.337431 11.457331 11.488003 10.387977 9.144105 31 C 8.974754 10.114510 10.200294 9.149088 7.876359 32 H 8.978952 9.553393 9.253897 8.321871 7.664378 33 H 9.098812 10.156085 10.325040 9.454871 8.313325 34 H 5.204021 6.089856 5.910207 4.759490 3.566740 35 H 6.811058 8.079259 8.403641 7.535142 6.158254 36 H 2.898560 4.227211 5.275498 5.304193 4.312830 37 H 1.085274 2.131065 3.390989 3.875205 3.404928 38 H 2.145816 1.084666 2.160343 3.411590 3.874743 39 H 3.874903 3.411897 2.158943 1.084892 2.147396 40 H 3.397905 3.874583 3.396752 2.142270 1.084520 41 H 8.358691 9.167553 8.792357 7.499272 6.496678 42 H 11.967488 12.983500 12.827875 11.612228 10.471962 43 H 11.046756 12.217811 12.334187 11.283928 10.009286 44 H 6.823460 8.002327 8.330970 7.550637 6.290262 45 H 5.387005 6.450767 6.674699 5.891277 4.706496 46 H 6.397419 7.375658 7.256707 6.104998 4.886027 47 H 6.747958 7.893362 8.053409 7.098201 5.801307 48 H 7.803909 8.897603 8.894656 7.780464 6.507632 26 27 28 29 30 26 C 0.000000 27 C 1.395929 0.000000 28 C 2.408849 1.386766 0.000000 29 C 2.828802 2.431995 1.386927 0.000000 30 C 2.446677 2.789422 2.382895 1.390618 0.000000 31 C 1.395114 2.379207 2.720274 2.393711 1.385225 32 H 5.157665 5.057164 5.637123 6.264228 6.339177 33 H 3.326553 4.145445 4.545328 4.293436 3.493592 34 H 3.189938 3.605928 4.992006 5.875260 5.632150 35 H 2.733290 3.994646 4.944075 5.006674 4.070458 36 H 7.246491 8.296966 9.576155 9.972518 9.125143 37 H 8.377487 9.219312 10.582980 11.200217 10.527216 38 H 10.105365 10.728281 12.115031 12.914084 12.411395 39 H 8.169438 8.254017 9.556758 10.670694 10.613448 40 H 5.888321 6.158340 7.512536 8.507248 8.320763 41 H 2.149238 1.082646 2.147831 3.406703 3.871944 42 H 3.912390 3.407633 2.148748 1.083806 2.163979 43 H 3.413239 3.872739 3.380657 2.164036 1.083882 44 H 2.873430 4.154964 5.124577 5.186159 4.225738 45 H 3.454336 4.436965 5.670220 6.127248 5.458870 46 H 3.366813 3.677643 4.788069 5.529265 5.329948 47 H 4.012095 4.694234 5.620934 5.981890 5.465590 48 H 2.672461 3.129933 3.898099 4.277866 3.952551 31 32 33 34 35 31 C 0.000000 32 H 5.813284 0.000000 33 H 2.925977 4.163123 0.000000 34 H 4.429090 5.311146 5.220304 0.000000 35 H 2.812851 7.037624 4.460749 3.502204 0.000000 36 H 7.762303 9.287921 8.073636 5.277362 5.190035 37 H 9.146664 9.445276 9.190973 5.751749 6.833222 38 H 11.054443 10.396127 10.981852 7.125416 8.953461 39 H 9.447012 8.313217 9.811508 5.019092 8.068739 40 H 7.108636 7.095805 7.749613 2.727461 5.605466 41 H 3.368752 4.908303 4.833136 3.169301 4.478477 42 H 3.388066 6.944851 5.058296 6.929159 6.011192 43 H 2.136742 7.064665 3.777140 6.552831 4.552784 44 H 2.948684 5.172384 2.562077 3.564330 2.475531 45 H 4.143057 4.702598 3.728444 2.430502 3.233832 46 H 4.337775 7.406291 6.378017 2.585776 3.060878 47 H 4.486886 8.573558 6.716586 3.863276 2.510834 48 H 3.167875 7.598464 5.750079 3.679605 2.477015 36 37 38 39 40 36 H 0.000000 37 H 2.232152 0.000000 38 H 4.672967 2.455019 0.000000 39 H 6.327281 4.960063 4.307190 0.000000 40 H 4.797993 4.301584 4.959243 2.472707 0.000000 41 H 8.230893 8.915850 10.223364 7.431914 5.489898 42 H 11.034831 12.282991 13.989581 11.658943 9.535292 43 H 9.613531 11.151216 13.138299 11.563890 9.232280 44 H 5.557561 6.838332 8.819630 8.084432 5.849257 45 H 4.783041 5.571881 7.307353 6.417257 4.332045 46 H 5.868156 6.834662 8.396855 6.334440 4.019937 47 H 5.483975 6.931280 8.815107 7.520073 5.161307 48 H 6.755904 8.089337 9.886034 8.042988 5.672032 41 42 43 44 45 41 H 0.000000 42 H 4.290887 0.000000 43 H 4.955351 2.522773 0.000000 44 H 4.621183 6.194201 4.686287 0.000000 45 H 4.483082 7.184768 6.128856 1.770429 0.000000 46 H 3.471835 6.490502 6.182186 4.686205 4.364986 47 H 4.831031 6.898305 6.073768 4.802657 4.913294 48 H 3.437252 5.178107 4.687809 4.428783 4.784454 46 47 48 46 H 0.000000 47 H 1.772978 0.000000 48 H 1.772182 1.770160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2414858 0.0697699 0.0647386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8841368540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.013619 0.000049 -0.001870 Rot= 1.000000 -0.000046 0.000172 -0.000310 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3332 647. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2775 2661. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28949935 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000005715 -0.000058135 -0.000186306 2 9 0.000228893 0.000068244 -0.000052511 3 9 0.000288251 -0.000129105 -0.000226848 4 8 0.000245808 0.000154068 -0.000129783 5 7 0.000136107 0.000357679 0.000139340 6 7 0.000163313 -0.000314147 0.000139139 7 7 0.000088855 0.000161007 -0.000184055 8 7 -0.000252409 0.000169990 0.000029711 9 7 -0.000296695 -0.000050728 -0.000061469 10 6 -0.000582882 0.000080240 -0.000068289 11 6 0.000102997 -0.000416537 0.000131667 12 6 0.000078486 -0.000501087 -0.000287436 13 6 -0.000514770 0.000198473 -0.000191241 14 6 0.000440077 0.000299531 0.000104453 15 6 -0.000002444 -0.000013620 0.000110190 16 6 0.000017913 0.000016826 -0.000010742 17 6 0.000001541 -0.000025444 -0.000217656 18 6 0.000228018 -0.000195678 0.000190012 19 6 0.000665139 0.000059563 0.000143046 20 6 0.000139897 -0.000062113 -0.000026494 21 6 0.000106239 0.000016897 -0.000317063 22 6 0.000279992 -0.000115213 -0.000249430 23 6 -0.000344989 -0.000040425 0.000126433 24 6 -0.000091844 -0.000041376 0.000230986 25 6 -0.000381228 0.000204022 0.000110244 26 6 0.000012307 -0.000211490 -0.000006353 27 6 0.000147423 -0.000043701 0.000045476 28 6 -0.000626039 0.000293992 0.000429008 29 6 0.000381424 -0.000144668 -0.000225857 30 6 -0.000015286 -0.000086646 0.000147223 31 6 -0.000338499 0.000099996 0.000132230 32 1 -0.000013102 0.000016045 -0.000005451 33 1 -0.000098533 0.000156855 -0.000075869 34 1 -0.000063940 -0.000236175 0.000204604 35 1 -0.000059344 0.000202933 -0.000025358 36 1 0.000034999 0.000053417 -0.000011613 37 1 -0.000060962 0.000045853 0.000006999 38 1 0.000074771 -0.000035077 -0.000001835 39 1 -0.000045996 -0.000008758 0.000072731 40 1 -0.000013420 0.000016042 -0.000005965 41 1 -0.000009006 0.000039394 -0.000015697 42 1 -0.000042035 0.000015683 0.000033966 43 1 -0.000024239 0.000019439 -0.000018044 44 1 -0.000051129 0.000126382 -0.000023149 45 1 0.000166635 -0.000033781 0.000057205 46 1 -0.000011760 -0.000014637 -0.000013947 47 1 -0.000101534 -0.000097753 0.000005648 48 1 0.000007284 0.000003726 0.000048149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665139 RMS 0.000190063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452779 RMS 0.000122670 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 7 8 9 10 11 12 13 14 DE= -1.83D-05 DEPred=-2.46D-05 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.0875D+00 1.0674D-01 Trust test= 7.44D-01 RLast= 3.56D-02 DXMaxT set to 6.47D-01 ITU= 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00253 0.00361 0.00479 0.00700 0.00961 Eigenvalues --- 0.01019 0.01206 0.01306 0.01480 0.01627 Eigenvalues --- 0.01807 0.01820 0.01845 0.01970 0.02049 Eigenvalues --- 0.02060 0.02121 0.02133 0.02149 0.02173 Eigenvalues --- 0.02175 0.02186 0.02190 0.02204 0.02209 Eigenvalues --- 0.02219 0.02230 0.02239 0.02245 0.02256 Eigenvalues --- 0.02259 0.02383 0.02436 0.02464 0.02515 Eigenvalues --- 0.02741 0.03596 0.04452 0.04808 0.05017 Eigenvalues --- 0.05320 0.05606 0.05625 0.05919 0.05987 Eigenvalues --- 0.07109 0.07931 0.08378 0.09641 0.12773 Eigenvalues --- 0.15581 0.15959 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16015 0.16015 0.16111 0.16311 0.17522 Eigenvalues --- 0.18889 0.19425 0.20818 0.21891 0.22050 Eigenvalues --- 0.22389 0.22928 0.23167 0.23488 0.23734 Eigenvalues --- 0.23912 0.24479 0.24591 0.24981 0.24996 Eigenvalues --- 0.25002 0.25072 0.25355 0.25736 0.27453 Eigenvalues --- 0.29051 0.29388 0.29633 0.30068 0.30915 Eigenvalues --- 0.32349 0.33296 0.34358 0.34443 0.34486 Eigenvalues --- 0.34551 0.34712 0.34975 0.35235 0.35329 Eigenvalues --- 0.35396 0.35435 0.35481 0.35529 0.35605 Eigenvalues --- 0.35737 0.35929 0.36335 0.36793 0.37679 Eigenvalues --- 0.38566 0.39030 0.41441 0.41976 0.42288 Eigenvalues --- 0.43237 0.43490 0.44834 0.45193 0.46418 Eigenvalues --- 0.46679 0.46798 0.46954 0.47183 0.47456 Eigenvalues --- 0.47864 0.48043 0.49341 0.50944 0.51726 Eigenvalues --- 0.52954 0.53482 0.55157 0.58591 0.61896 Eigenvalues --- 0.63251 0.69437 1.22620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.18992074D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38867 0.39604 0.08844 -0.43875 -0.42141 RFO-DIIS coefs: 0.78563 -0.77755 0.63120 0.25335 0.09438 Iteration 1 RMS(Cart)= 0.07876498 RMS(Int)= 0.00258306 Iteration 2 RMS(Cart)= 0.00406913 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00001406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29287 -0.00021 -0.00005 -0.00003 -0.00009 3.29278 R2 3.23572 0.00002 -0.00027 0.00011 -0.00016 3.23556 R3 2.57114 -0.00019 -0.00166 0.00010 -0.00155 2.56959 R4 2.54650 0.00039 0.00123 -0.00002 0.00120 2.54770 R5 2.66413 0.00021 0.00100 -0.00018 0.00083 2.66495 R6 1.84056 0.00030 0.00089 -0.00003 0.00086 1.84142 R7 2.56752 -0.00010 0.00065 -0.00005 0.00059 2.56811 R8 2.55004 -0.00012 -0.00074 0.00019 -0.00056 2.54947 R9 2.73280 -0.00013 0.00143 -0.00022 0.00121 2.73401 R10 2.50707 0.00007 -0.00043 0.00003 -0.00038 2.50668 R11 2.56908 -0.00008 -0.00023 -0.00018 -0.00040 2.56868 R12 2.50063 -0.00016 0.00074 -0.00024 0.00049 2.50113 R13 2.47090 -0.00004 -0.00038 -0.00009 -0.00047 2.47043 R14 2.60578 0.00001 0.00028 -0.00000 0.00028 2.60606 R15 2.20992 -0.00021 -0.00012 -0.00008 -0.00020 2.20972 R16 2.04370 -0.00001 0.00007 -0.00003 0.00004 2.04374 R17 2.04404 0.00017 0.00044 -0.00001 0.00043 2.04447 R18 2.93265 -0.00039 -0.00178 -0.00049 -0.00227 2.93038 R19 2.06285 0.00011 0.00054 0.00012 0.00066 2.06352 R20 2.06449 0.00008 -0.00017 0.00010 -0.00007 2.06442 R21 2.95815 -0.00043 -0.00360 0.00002 -0.00358 2.95457 R22 2.87211 -0.00025 -0.00006 -0.00032 -0.00039 2.87173 R23 2.88689 0.00001 0.00083 0.00008 0.00091 2.88780 R24 2.83527 -0.00016 -0.00031 0.00002 -0.00029 2.83498 R25 2.06761 0.00017 0.00005 0.00005 0.00010 2.06771 R26 2.06458 -0.00000 0.00012 0.00002 0.00015 2.06472 R27 2.06359 0.00014 0.00035 0.00005 0.00040 2.06399 R28 2.06562 -0.00004 -0.00007 -0.00000 -0.00008 2.06554 R29 2.59907 0.00003 -0.00007 -0.00001 -0.00008 2.59899 R30 2.04182 -0.00003 -0.00004 -0.00000 -0.00004 2.04178 R31 2.76589 0.00003 -0.00019 -0.00001 -0.00019 2.76570 R32 2.68958 0.00028 0.00051 0.00017 0.00068 2.69027 R33 2.65423 -0.00022 -0.00029 -0.00010 -0.00039 2.65384 R34 2.65347 -0.00038 -0.00075 -0.00011 -0.00086 2.65261 R35 2.61395 0.00020 0.00030 0.00002 0.00032 2.61427 R36 2.05087 0.00007 0.00016 0.00008 0.00024 2.05111 R37 2.65508 -0.00034 -0.00061 -0.00008 -0.00069 2.65438 R38 2.04972 -0.00001 -0.00004 0.00004 -0.00000 2.04972 R39 2.65224 -0.00019 -0.00029 -0.00008 -0.00037 2.65186 R40 2.61653 0.00021 0.00035 0.00003 0.00039 2.61692 R41 2.05015 -0.00006 -0.00017 0.00002 -0.00015 2.05000 R42 2.04945 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R43 2.63792 -0.00008 0.00001 -0.00013 -0.00012 2.63780 R44 2.63638 0.00006 0.00081 0.00028 0.00108 2.63747 R45 2.62061 -0.00014 -0.00041 -0.00001 -0.00042 2.62019 R46 2.04590 -0.00003 -0.00014 0.00002 -0.00012 2.04578 R47 2.62091 -0.00022 -0.00056 -0.00010 -0.00066 2.62026 R48 2.62789 0.00016 0.00037 0.00012 0.00049 2.62838 R49 2.04810 -0.00003 -0.00013 -0.00003 -0.00015 2.04794 R50 2.61770 -0.00000 0.00028 -0.00006 0.00022 2.61791 R51 2.04824 0.00003 0.00007 0.00003 0.00010 2.04834 A1 1.56026 -0.00008 -0.00024 -0.00005 -0.00030 1.55996 A2 1.85553 0.00007 0.00024 -0.00004 0.00019 1.85572 A3 1.91493 0.00021 -0.00028 0.00010 -0.00015 1.91479 A4 2.12314 0.00024 -0.00501 -0.00068 -0.00560 2.11754 A5 2.23963 -0.00045 0.00618 0.00061 0.00687 2.24649 A6 1.77611 -0.00039 0.00018 -0.00037 -0.00021 1.77590 A7 1.77978 -0.00025 -0.00018 -0.00021 -0.00039 1.77939 A8 1.95328 0.00012 0.00046 0.00013 0.00059 1.95386 A9 2.02175 0.00036 0.00007 0.00044 0.00051 2.02226 A10 2.11414 -0.00016 0.00011 -0.00027 -0.00016 2.11397 A11 2.14725 -0.00020 -0.00016 -0.00018 -0.00034 2.14691 A12 1.93214 0.00008 0.00020 0.00006 0.00025 1.93239 A13 2.13449 0.00006 0.00294 0.00068 0.00363 2.13812 A14 2.21644 -0.00015 -0.00317 -0.00072 -0.00389 2.21256 A15 1.96703 0.00016 -0.00177 0.00007 -0.00168 1.96535 A16 1.87812 -0.00022 0.00644 0.00057 0.00700 1.88512 A17 1.88682 0.00002 -0.00902 -0.00055 -0.00958 1.87725 A18 1.93308 -0.00001 0.00032 -0.00018 0.00015 1.93322 A19 1.90637 -0.00002 0.00264 -0.00006 0.00264 1.90900 A20 1.89035 0.00007 0.00121 0.00015 0.00134 1.89169 A21 1.91660 0.00004 -0.00150 -0.00020 -0.00169 1.91491 A22 1.92543 0.00012 0.00169 0.00035 0.00204 1.92747 A23 1.86526 -0.00010 0.00085 -0.00073 0.00013 1.86539 A24 1.90366 -0.00017 0.00095 0.00010 0.00105 1.90471 A25 1.92569 0.00007 -0.00334 0.00005 -0.00328 1.92241 A26 1.92710 0.00004 0.00128 0.00041 0.00169 1.92879 A27 1.93876 0.00009 0.00068 0.00013 0.00081 1.93957 A28 1.92185 0.00021 0.00445 0.00037 0.00482 1.92667 A29 1.88084 -0.00014 -0.00042 -0.00003 -0.00045 1.88039 A30 1.92677 -0.00026 -0.00282 -0.00068 -0.00349 1.92328 A31 1.90492 0.00008 -0.00064 0.00015 -0.00048 1.90444 A32 1.88937 0.00001 -0.00131 0.00006 -0.00124 1.88813 A33 1.92584 0.00003 -0.00015 -0.00018 -0.00033 1.92551 A34 1.93175 0.00004 0.00040 0.00014 0.00054 1.93229 A35 1.93143 -0.00004 0.00013 0.00017 0.00031 1.93174 A36 1.89379 -0.00003 -0.00014 -0.00005 -0.00019 1.89360 A37 1.89118 -0.00000 0.00009 -0.00011 -0.00001 1.89117 A38 1.88868 -0.00000 -0.00036 0.00002 -0.00034 1.88834 A39 1.98736 0.00005 -0.00003 -0.00001 -0.00002 1.98734 A40 2.14314 -0.00021 -0.00303 -0.00008 -0.00308 2.14006 A41 2.15267 0.00016 0.00300 0.00009 0.00311 2.15578 A42 1.93148 0.00016 0.00064 0.00008 0.00072 1.93221 A43 2.10174 -0.00008 -0.00019 0.00005 -0.00014 2.10160 A44 2.24979 -0.00008 -0.00042 -0.00012 -0.00055 2.24925 A45 1.99236 -0.00025 -0.00084 -0.00014 -0.00098 1.99138 A46 2.08769 0.00020 0.00086 0.00013 0.00099 2.08868 A47 2.20311 0.00006 -0.00004 0.00002 -0.00002 2.20309 A48 2.11559 0.00005 -0.00000 0.00003 0.00002 2.11561 A49 2.09629 0.00011 0.00054 0.00007 0.00061 2.09690 A50 2.07130 -0.00016 -0.00054 -0.00009 -0.00063 2.07067 A51 2.11094 0.00008 0.00026 0.00004 0.00030 2.11124 A52 2.09729 -0.00007 -0.00016 -0.00006 -0.00021 2.09707 A53 2.07491 -0.00001 -0.00010 0.00002 -0.00009 2.07482 A54 2.09168 0.00013 0.00038 0.00012 0.00051 2.09219 A55 2.09991 0.00002 0.00010 0.00004 0.00015 2.10005 A56 2.09158 -0.00014 -0.00048 -0.00017 -0.00065 2.09093 A57 2.09577 0.00019 0.00051 0.00009 0.00060 2.09638 A58 2.09726 0.00006 0.00024 0.00013 0.00038 2.09764 A59 2.09015 -0.00025 -0.00076 -0.00023 -0.00098 2.08917 A60 2.09180 0.00015 0.00044 0.00016 0.00059 2.09240 A61 2.09120 -0.00013 -0.00029 -0.00015 -0.00044 2.09076 A62 2.10018 -0.00001 -0.00015 -0.00000 -0.00015 2.10003 A63 2.11049 0.00005 0.00021 0.00000 0.00021 2.11070 A64 2.08046 -0.00005 0.00022 -0.00005 0.00017 2.08063 A65 2.09223 -0.00001 -0.00044 0.00005 -0.00039 2.09184 A66 2.10624 -0.00018 -0.00036 -0.00052 -0.00087 2.10537 A67 2.13544 0.00010 -0.00013 0.00036 0.00024 2.13567 A68 2.04128 0.00008 0.00039 0.00017 0.00056 2.04184 A69 2.09290 -0.00006 -0.00020 -0.00007 -0.00027 2.09263 A70 2.08951 0.00004 0.00034 -0.00010 0.00024 2.08975 A71 2.10077 0.00002 -0.00014 0.00017 0.00003 2.10081 A72 2.06954 -0.00008 -0.00043 -0.00000 -0.00043 2.06911 A73 2.07528 -0.00008 -0.00024 -0.00005 -0.00029 2.07499 A74 2.13836 0.00016 0.00067 0.00005 0.00072 2.13908 A75 2.06239 -0.00010 -0.00059 0.00000 -0.00058 2.06181 A76 2.10046 0.00009 0.00086 -0.00001 0.00086 2.10131 A77 2.12033 0.00000 -0.00027 0.00000 -0.00027 2.12006 A78 2.07973 0.00005 0.00076 0.00007 0.00083 2.08057 A79 2.12032 -0.00003 -0.00045 -0.00001 -0.00046 2.11986 A80 2.08313 -0.00002 -0.00031 -0.00006 -0.00037 2.08276 A81 2.07724 0.00007 0.00092 0.00044 0.00137 2.07861 A82 2.05402 0.00006 0.00012 -0.00017 -0.00004 2.05397 A83 2.15169 -0.00013 -0.00103 -0.00022 -0.00125 2.15044 A84 3.14471 -0.00030 -0.00512 0.00139 -0.00373 3.14098 A85 3.13688 0.00033 0.00456 0.00368 0.00825 3.14513 D1 -0.00055 0.00000 0.00017 0.00085 0.00102 0.00047 D2 -3.13548 -0.00007 -0.01030 0.00083 -0.00950 3.13821 D3 0.00488 -0.00001 -0.00014 -0.00075 -0.00089 0.00399 D4 -3.11861 -0.00002 -0.00194 -0.00088 -0.00283 -3.12143 D5 1.23701 0.00001 0.00507 0.00057 0.00564 1.24265 D6 -0.86174 0.00012 0.00378 0.00035 0.00413 -0.85762 D7 -2.95728 0.00006 0.00075 0.00009 0.00085 -2.95643 D8 0.00887 0.00004 0.00089 -0.00149 -0.00061 0.00825 D9 3.04683 -0.00005 0.01206 -0.00117 0.01099 3.05782 D10 -0.01129 -0.00001 -0.00032 0.00130 0.00097 -0.01031 D11 -3.13776 -0.00000 0.00141 0.00014 0.00153 -3.13623 D12 -3.04040 0.00002 -0.01185 0.00105 -0.01073 -3.05113 D13 0.11631 0.00003 -0.01011 -0.00011 -0.01017 0.10614 D14 -1.35709 -0.00005 -0.08150 0.00104 -0.08044 -1.43753 D15 2.78981 0.00001 -0.08528 0.00082 -0.08444 2.70537 D16 0.75164 0.00004 -0.08526 0.00063 -0.08467 0.66697 D17 1.66007 -0.00010 -0.06850 0.00136 -0.06711 1.59296 D18 -0.47623 -0.00003 -0.07227 0.00115 -0.07111 -0.54733 D19 -2.51439 -0.00001 -0.07225 0.00096 -0.07134 -2.58573 D20 -0.00401 -0.00006 -0.00122 0.00128 0.00008 -0.00393 D21 3.12733 -0.00001 0.00090 0.00009 0.00099 3.12832 D22 -0.00240 0.00005 0.00104 -0.00055 0.00048 -0.00193 D23 -3.13353 0.00000 -0.00112 0.00067 -0.00045 -3.13398 D24 0.00807 -0.00002 -0.00038 -0.00047 -0.00085 0.00723 D25 3.13367 -0.00003 -0.00214 0.00077 -0.00135 3.13232 D26 -0.00397 0.00000 -0.00015 -0.00069 -0.00085 -0.00481 D27 3.13092 0.00008 0.01046 -0.00068 0.00976 3.14068 D28 0.00793 -0.00001 0.00004 0.00010 0.00013 0.00805 D29 -3.14060 -0.00001 -0.00193 0.00045 -0.00148 3.14110 D30 1.20209 0.00017 -0.07841 -0.00149 -0.07989 1.12219 D31 -2.96919 0.00024 -0.07666 -0.00111 -0.07777 -3.04696 D32 -0.84953 0.00023 -0.07658 -0.00051 -0.07708 -0.92660 D33 -2.97600 -0.00001 -0.07112 -0.00084 -0.07196 -3.04796 D34 -0.86409 0.00005 -0.06937 -0.00046 -0.06983 -0.93392 D35 1.25557 0.00004 -0.06929 0.00014 -0.06914 1.18643 D36 -0.89543 0.00006 -0.06774 -0.00079 -0.06854 -0.96398 D37 1.21648 0.00012 -0.06599 -0.00042 -0.06642 1.15006 D38 -2.94704 0.00011 -0.06591 0.00019 -0.06573 -3.01277 D39 -0.99523 0.00009 -0.01420 0.00075 -0.01344 -1.00867 D40 1.14476 -0.00003 -0.01423 0.00025 -0.01398 1.13078 D41 -3.08107 0.00002 -0.01356 0.00051 -0.01305 -3.09412 D42 -3.10174 0.00008 -0.01401 0.00072 -0.01330 -3.11503 D43 -0.96175 -0.00004 -0.01404 0.00021 -0.01384 -0.97558 D44 1.09560 0.00001 -0.01337 0.00047 -0.01290 1.08270 D45 1.06264 0.00007 -0.01130 0.00032 -0.01097 1.05167 D46 -3.08055 -0.00005 -0.01133 -0.00018 -0.01151 -3.09206 D47 -1.02320 0.00000 -0.01066 0.00008 -0.01058 -1.03378 D48 0.01984 0.00005 -0.01809 0.00136 -0.01673 0.00312 D49 -3.09825 0.00011 -0.01396 0.00099 -0.01296 -3.11121 D50 2.10288 0.00008 -0.02122 0.00072 -0.02050 2.08238 D51 -1.01522 0.00013 -0.01708 0.00035 -0.01674 -1.03195 D52 -2.07462 -0.00006 -0.02138 0.00115 -0.02023 -2.09485 D53 1.09047 -0.00000 -0.01725 0.00078 -0.01647 1.07400 D54 1.02196 0.00007 -0.00151 -0.00023 -0.00174 1.02022 D55 3.11842 0.00008 -0.00152 -0.00032 -0.00184 3.11658 D56 -1.07104 0.00008 -0.00162 -0.00009 -0.00171 -1.07275 D57 -1.11518 -0.00009 -0.00567 -0.00033 -0.00601 -1.12119 D58 0.98128 -0.00008 -0.00568 -0.00042 -0.00611 0.97518 D59 3.07500 -0.00008 -0.00578 -0.00019 -0.00598 3.06903 D60 3.09336 0.00000 -0.00202 -0.00009 -0.00211 3.09126 D61 -1.09336 0.00001 -0.00202 -0.00018 -0.00220 -1.09556 D62 1.00036 0.00001 -0.00212 0.00005 -0.00207 0.99829 D63 2.24432 0.00005 0.03224 0.00052 0.03276 2.27708 D64 -0.88997 -0.00003 0.02074 0.00050 0.02123 -0.86874 D65 -1.89183 0.00013 0.03420 0.00048 0.03469 -1.85714 D66 1.25706 0.00005 0.02270 0.00047 0.02317 1.28023 D67 0.19225 0.00009 0.03100 0.00031 0.03131 0.22356 D68 -2.94204 0.00001 0.01949 0.00029 0.01978 -2.92226 D69 -0.00824 0.00001 0.00009 0.00054 0.00064 -0.00760 D70 3.14083 0.00001 0.00221 0.00016 0.00237 -3.13999 D71 3.11329 0.00003 0.00210 0.00069 0.00279 3.11608 D72 -0.02083 0.00003 0.00421 0.00031 0.00452 -0.01631 D73 3.01021 0.00000 -0.00113 -0.00140 -0.00254 3.00767 D74 -0.13099 -0.00001 -0.00307 -0.00117 -0.00424 -0.13523 D75 -0.13922 0.00000 -0.00337 -0.00100 -0.00436 -0.14359 D76 3.00276 -0.00001 -0.00531 -0.00076 -0.00607 2.99669 D77 3.13805 -0.00001 -0.00209 0.00008 -0.00201 3.13605 D78 -0.01421 -0.00002 -0.00191 -0.00023 -0.00214 -0.01635 D79 -0.00392 -0.00000 -0.00018 -0.00015 -0.00033 -0.00425 D80 3.12699 -0.00000 -0.00000 -0.00046 -0.00046 3.12653 D81 -3.13979 0.00002 0.00258 -0.00010 0.00248 -3.13731 D82 -0.00397 0.00001 0.00148 0.00006 0.00154 -0.00243 D83 0.00218 0.00001 0.00070 0.00012 0.00082 0.00300 D84 3.13801 -0.00000 -0.00041 0.00029 -0.00012 3.13789 D85 0.00292 0.00000 -0.00037 0.00011 -0.00026 0.00266 D86 3.13953 -0.00001 -0.00019 -0.00015 -0.00034 3.13919 D87 -3.12813 0.00000 -0.00054 0.00042 -0.00013 -3.12826 D88 0.00848 -0.00000 -0.00036 0.00016 -0.00021 0.00827 D89 3.14012 -0.00002 0.00020 -0.00015 0.00005 3.14018 D90 -0.00014 -0.00001 0.00041 -0.00004 0.00037 0.00024 D91 0.00349 -0.00001 0.00002 0.00011 0.00013 0.00362 D92 -3.13677 0.00000 0.00023 0.00022 0.00045 -3.13632 D93 3.14135 0.00002 0.00031 0.00012 0.00043 -3.14140 D94 0.00180 0.00002 0.00053 -0.00003 0.00051 0.00231 D95 -0.00158 0.00001 0.00010 0.00001 0.00011 -0.00147 D96 -3.14112 0.00001 0.00032 -0.00013 0.00019 -3.14094 D97 0.00053 -0.00001 -0.00066 -0.00006 -0.00072 -0.00018 D98 -3.13525 -0.00000 0.00045 -0.00022 0.00023 -3.13503 D99 3.14007 -0.00001 -0.00088 0.00009 -0.00079 3.13927 D100 0.00428 0.00000 0.00023 -0.00008 0.00015 0.00443 D101 -3.12401 0.00001 0.00599 -0.00049 0.00550 -3.11851 D102 0.01534 0.00002 0.00496 -0.00057 0.00439 0.01973 D103 -0.00469 -0.00004 0.00207 -0.00013 0.00193 -0.00275 D104 3.13466 -0.00003 0.00103 -0.00021 0.00082 3.13548 D105 0.00581 0.00007 -0.00758 -0.00186 -0.00944 -0.00363 D106 3.12311 -0.00002 -0.00558 0.00058 -0.00500 3.11811 D107 -3.11311 0.00012 -0.00357 -0.00222 -0.00578 -3.11890 D108 0.00419 0.00004 -0.00157 0.00022 -0.00135 0.00284 D109 3.14154 0.00002 -0.00052 0.00003 -0.00050 3.14104 D110 0.00123 0.00001 -0.00065 -0.00007 -0.00072 0.00051 D111 0.00221 0.00002 0.00052 0.00011 0.00062 0.00283 D112 -3.13810 0.00001 0.00039 0.00001 0.00040 -3.13770 D113 -3.13731 0.00000 -0.00150 0.00010 -0.00141 -3.13872 D114 0.00043 -0.00002 -0.00016 0.00009 -0.00006 0.00036 D115 0.00300 0.00002 -0.00138 0.00020 -0.00118 0.00181 D116 3.14073 -0.00000 -0.00003 0.00019 0.00016 3.14089 D117 -0.00353 -0.00001 0.00188 -0.00011 0.00177 -0.00176 D118 3.13365 -0.00004 0.00200 0.00055 0.00255 3.13621 D119 -3.14122 0.00001 0.00051 -0.00010 0.00041 -3.14081 D120 -0.00404 -0.00002 0.00064 0.00055 0.00119 -0.00285 D121 3.11755 -0.00010 0.00156 0.00231 0.00387 3.12143 D122 -0.00006 -0.00001 -0.00042 -0.00011 -0.00052 -0.00058 D123 -0.01973 -0.00007 0.00143 0.00167 0.00311 -0.01662 D124 -3.13733 0.00001 -0.00054 -0.00075 -0.00129 -3.13862 Item Value Threshold Converged? Maximum Force 0.000453 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.580585 0.000006 NO RMS Displacement 0.079785 0.000004 NO Predicted change in Energy=-2.379819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902857 8.102915 6.734948 2 9 0 -1.890151 10.882414 2.938077 3 9 0 2.388909 9.394441 -0.052199 4 8 0 1.157898 8.363652 4.464406 5 7 0 1.098686 11.262693 4.984068 6 7 0 2.317610 11.016194 5.532069 7 7 0 2.392413 12.854953 4.192712 8 7 0 -0.468606 7.318011 6.518524 9 7 0 3.597148 4.009223 12.066073 10 6 0 3.046269 12.001577 5.024504 11 6 0 1.168679 12.350753 4.189486 12 6 0 -0.012870 10.358570 5.184482 13 6 0 0.016771 9.152364 4.210401 14 6 0 -1.284612 8.307181 4.401633 15 6 0 -1.285436 7.082589 3.487503 16 6 0 -1.427531 7.884409 5.833922 17 6 0 -2.154977 7.385167 8.097695 18 6 0 -0.857719 7.030432 7.809925 19 6 0 2.838748 4.527401 11.342424 20 6 0 0.087892 6.391651 8.726298 21 6 0 -0.215218 6.228582 10.087817 22 6 0 0.679796 5.618154 10.948141 23 6 0 1.913182 5.154776 10.461262 24 6 0 2.229178 5.314958 9.103412 25 6 0 1.324314 5.926324 8.251845 26 6 0 0.128438 9.640826 2.775732 27 6 0 1.221308 9.281516 1.985182 28 6 0 1.321709 9.758128 0.687005 29 6 0 0.369263 10.593105 0.122855 30 6 0 -0.723483 10.961209 0.900637 31 6 0 -0.821745 10.483817 2.197405 32 1 0 4.092776 12.109335 5.275215 33 1 0 0.311468 12.734675 3.652573 34 1 0 0.998692 7.917867 5.316147 35 1 0 -2.136625 8.944827 4.147220 36 1 0 -2.706429 7.251578 9.017181 37 1 0 -1.158301 6.591819 10.483735 38 1 0 0.435905 5.499607 11.998361 39 1 0 3.181057 4.957092 8.725682 40 1 0 1.566509 6.044361 7.201327 41 1 0 1.987945 8.633952 2.391271 42 1 0 0.483255 10.945624 -0.895573 43 1 0 -1.497202 11.615430 0.515579 44 1 0 -0.936943 10.928390 5.067080 45 1 0 0.039404 9.994993 6.213324 46 1 0 -0.412954 6.456980 3.690414 47 1 0 -2.185253 6.483801 3.644713 48 1 0 -1.255671 7.384693 2.437466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813254 0.000000 3 F 8.702654 5.428275 0.000000 4 O 4.659729 4.238448 4.793499 0.000000 5 N 5.390929 3.641955 5.524403 2.945844 0.000000 6 N 6.098146 4.944890 5.815429 3.085582 1.358986 7 N 7.555442 4.879075 5.476717 4.665794 2.198924 8 N 2.566806 5.248367 7.459983 2.821042 4.513477 9 N 9.350362 12.675626 13.315890 9.093752 10.440782 10 C 7.315551 5.474847 5.744754 4.136926 2.083427 11 C 6.410998 3.616418 5.312310 3.996583 1.349123 12 C 3.980445 2.974043 5.841312 2.422583 1.446776 13 C 3.999863 2.871974 4.884199 1.410233 2.494511 14 C 2.846893 3.023326 5.874820 2.443969 3.841144 15 C 3.768688 3.886672 5.601335 2.926660 5.039545 16 C 1.742463 4.193801 7.175781 2.964741 4.303117 17 C 1.712182 6.238792 9.544886 5.013318 5.942743 18 C 2.547231 6.295918 8.828484 4.127068 5.452066 19 C 8.184080 11.549100 12.398704 8.052901 9.424471 20 C 3.979759 7.588353 9.558945 4.816371 6.225193 21 C 4.688098 8.693810 10.937279 6.169823 7.288132 22 C 6.063039 9.923618 11.755377 7.057277 8.222315 23 C 6.765440 10.191638 11.346098 6.843217 8.244374 24 C 6.302389 9.272367 10.024615 5.653543 7.322742 25 C 4.990742 7.945549 9.061918 4.506990 6.261478 26 C 5.218171 2.375416 3.628722 2.354269 2.906644 27 C 6.399852 3.626577 2.350950 2.644437 3.596306 28 C 7.560707 4.080121 1.348186 4.029907 4.558311 29 C 7.786372 3.621343 2.355081 4.943832 4.961028 30 C 6.852641 2.349145 3.612429 4.794512 4.481696 31 C 5.530733 1.359767 4.068877 3.681491 3.472778 32 H 8.192747 6.539340 6.217328 4.827118 3.125084 33 H 6.425427 2.964540 5.403542 4.525634 2.135257 34 H 4.155638 4.773800 5.738651 0.974440 3.362756 35 H 2.827058 2.297177 6.190132 3.360395 4.066946 36 H 2.443757 7.127748 10.621111 6.074331 6.843533 37 H 4.402305 8.711014 11.464872 6.688534 7.560250 38 H 6.754855 10.792307 12.814053 8.092250 9.102348 39 H 7.132547 9.712001 9.867561 5.818616 7.622109 40 H 4.942711 7.316458 8.032000 3.610653 5.689120 41 H 6.562734 4.515994 2.590301 2.249429 3.797849 42 H 8.818820 4.509315 2.597877 5.987578 5.920259 43 H 7.279709 2.561292 4.511876 5.763406 5.179811 44 H 3.824906 2.333104 6.294546 3.365926 2.064566 45 H 3.536800 3.903580 6.718453 2.640269 2.059177 46 H 4.263555 4.725737 5.521437 2.588829 5.201295 47 H 3.561746 4.464775 6.562160 3.922040 5.951129 48 H 4.658048 3.589879 4.849792 3.300327 5.202601 6 7 8 9 10 6 N 0.000000 7 N 2.276072 0.000000 8 N 4.734200 6.652259 0.000000 9 N 9.665820 11.903282 7.632413 0.000000 10 C 1.326479 1.359285 6.043363 10.666062 0.000000 11 C 2.214411 1.323539 5.782180 11.726858 2.084353 12 C 2.446308 3.605679 3.351471 10.035075 3.476118 13 C 3.242611 4.399222 2.987954 10.049009 4.237763 14 C 4.646788 5.852042 2.474985 10.052246 5.726523 15 C 5.712743 6.880703 3.147971 10.338136 6.732197 16 C 4.891347 6.480111 1.307297 8.894053 6.133605 17 C 6.306412 8.114567 2.311307 7.760925 7.603204 18 C 5.581904 7.587663 1.379068 6.862094 6.907386 19 C 8.725609 10.984794 6.480440 1.169336 9.788896 20 C 6.046581 8.224262 2.458068 5.398605 7.343469 21 C 7.077520 9.244500 3.740443 4.834582 8.342776 22 C 7.820174 10.046897 4.881583 3.514167 9.024288 23 C 7.669207 9.940679 5.088977 2.592962 8.815946 24 C 6.728031 8.999618 4.239328 3.514776 7.875024 25 C 5.855818 8.100821 2.855829 4.836257 7.091514 26 C 3.779087 4.178998 4.445270 11.404268 4.375369 27 C 4.097730 4.360519 5.221336 11.621792 4.468410 28 C 5.103841 4.798616 6.570084 12.950317 5.178906 29 C 5.764950 5.076695 7.234144 14.014535 5.759888 30 C 5.540887 4.912518 6.700634 13.844310 5.683280 31 C 4.610743 4.464790 5.368342 12.603078 5.025695 32 H 2.100511 2.149184 6.731182 10.581739 1.081501 33 H 3.241957 2.153265 6.177575 12.558510 3.146230 34 H 3.374284 5.251607 1.989598 8.221373 4.577588 35 H 5.103780 5.983589 3.324439 10.951920 6.080768 36 H 7.180481 8.981731 3.354930 7.716456 8.461531 37 H 7.495068 9.560930 4.089735 5.638075 8.760542 38 H 8.705543 10.902164 5.844087 3.495610 9.885560 39 H 6.903436 9.140349 4.874989 3.497113 7.958747 40 H 5.298085 7.491198 2.496016 5.650755 6.512809 41 H 3.955802 4.607128 4.980016 10.843406 4.403960 42 H 6.684640 5.760301 8.308697 15.027117 6.536925 43 H 6.330643 5.494254 7.453936 14.738409 6.412694 44 H 3.288774 3.944715 3.919294 10.835993 4.125472 45 H 2.587891 4.218873 2.741798 9.096244 3.805379 46 H 5.624421 7.004031 2.956801 9.603337 6.669976 47 H 6.661867 7.864280 3.449866 10.510899 7.727775 48 H 5.960932 6.805377 4.156796 11.298394 6.820196 11 12 13 14 15 11 C 0.000000 12 C 2.520886 0.000000 13 C 3.399562 1.550692 0.000000 14 C 4.734355 2.537396 1.563490 0.000000 15 C 5.853974 3.902719 2.549959 1.528156 0.000000 16 C 5.421503 2.923099 2.515857 1.500204 2.483705 17 C 7.139875 4.681512 4.790671 3.907495 4.701226 18 C 6.746828 4.322409 4.268946 3.664530 4.343846 19 C 10.731192 8.947318 8.956539 8.914225 9.232424 20 C 7.567143 5.318934 5.293384 4.925013 5.459707 21 C 8.613155 6.414081 6.568587 6.147915 6.740834 22 C 9.552294 7.494738 7.637237 7.344830 7.852886 23 C 9.574526 7.657255 7.658351 7.542058 7.910811 24 C 8.647180 6.769254 6.600150 6.588387 6.856782 25 C 7.602649 5.553520 5.333880 5.224855 5.553981 26 C 3.228700 2.517380 1.519652 2.533550 3.008361 27 C 3.779145 3.594268 2.533612 3.614996 3.657323 28 C 4.360332 4.729581 3.805803 4.764096 4.668886 29 C 4.501764 5.081447 4.348335 5.125299 5.136401 30 C 4.040747 4.384002 3.843752 4.428961 4.695887 31 C 3.378701 3.097191 2.555001 3.132189 3.667112 32 H 3.128488 4.464274 5.146973 6.643480 7.575570 33 H 1.081888 2.845666 3.637440 4.765634 5.875664 34 H 4.576978 2.645302 1.926350 2.490257 3.042839 35 H 4.746277 2.754073 2.164296 1.094187 2.151204 36 H 8.020267 5.621231 5.842426 4.943597 5.711840 37 H 8.842947 6.601704 6.876911 6.320632 7.014576 38 H 10.414110 8.380922 8.612237 8.279670 8.826299 39 H 8.904659 7.205361 6.928259 7.061352 7.204569 40 H 7.000002 5.017420 4.583341 4.592116 4.796248 41 H 4.209439 3.844424 2.731943 3.854603 3.784637 42 H 5.319964 6.128445 5.431791 6.176336 6.104315 43 H 4.598392 5.057825 4.691537 5.107947 5.424373 44 H 2.688294 1.091965 2.190373 2.726615 4.172133 45 H 3.304661 1.092445 2.173071 2.807838 4.203261 46 H 6.122678 4.196988 2.778515 2.165378 1.092604 47 H 6.779879 4.701486 3.505730 2.169976 1.092215 48 H 5.797309 4.234926 2.808393 2.170201 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429627 0.000000 18 C 2.226781 1.375327 0.000000 19 C 7.733967 6.605481 5.692766 0.000000 20 C 3.590359 2.532326 1.463544 4.229273 0.000000 21 C 4.723038 3.010139 2.498912 3.714130 1.404351 22 C 5.977623 4.391277 3.769202 2.450771 2.425950 23 C 6.326416 5.206823 4.269141 1.423629 2.805645 24 C 5.537433 4.951570 3.760970 2.450510 2.426229 25 C 4.153686 3.775904 2.485079 3.715127 1.403700 26 C 3.854681 6.214923 5.755846 10.338332 6.779972 27 C 4.876582 7.235900 6.581593 10.619590 7.421495 28 C 6.128613 8.522711 7.932605 11.966614 8.802596 29 C 6.571285 8.958835 8.560910 12.991145 9.578654 30 C 5.856592 8.163019 7.950301 12.771620 9.098360 31 C 4.510892 6.796510 6.589958 11.511275 7.758846 32 H 6.973947 8.325777 7.531761 9.791288 7.787231 33 H 5.595308 7.379681 7.154646 11.527372 8.125677 34 H 2.481082 4.238680 3.233069 7.155214 3.845520 35 H 2.114772 4.247249 4.326189 9.799946 5.695185 36 H 3.488437 1.080463 2.219031 6.601279 2.938081 37 H 4.833636 2.704801 2.726167 4.579910 2.163712 38 H 6.867313 5.048089 4.643262 2.673779 3.409289 39 H 6.178231 5.896030 4.631313 2.673789 3.409637 40 H 3.770922 4.055945 2.686933 4.590037 2.152314 41 H 4.907050 7.161462 6.326998 9.884876 6.983601 42 H 7.635983 10.025766 9.639120 14.018220 10.652482 43 H 6.496933 8.707254 8.639365 13.647754 9.859832 44 H 3.177191 4.818990 4.766923 9.726687 5.917952 45 H 2.598155 3.895813 3.484622 8.002410 4.393343 46 H 2.767950 4.829109 4.182946 8.535227 5.061150 47 H 2.707117 4.543394 4.405695 9.398024 5.567602 48 H 3.437320 5.731225 5.398813 10.209146 6.506974 21 22 23 24 25 21 C 0.000000 22 C 1.383412 0.000000 23 C 2.413008 1.404640 0.000000 24 C 2.789056 2.428073 1.403306 0.000000 25 C 2.415018 2.789334 2.413208 1.384815 0.000000 26 C 8.076391 9.125468 9.076196 7.947690 6.724245 27 C 8.777055 9.697840 9.452650 8.210881 7.109078 28 C 10.158499 11.083427 10.820202 9.560395 8.479949 29 C 10.894547 11.917776 11.783114 10.581518 9.421861 30 C 10.346997 11.466026 11.492267 10.386715 9.142418 31 C 8.985182 10.124459 10.206362 9.149762 7.876075 32 H 8.735170 9.271783 8.944920 8.018207 7.399617 33 H 9.166188 10.198326 10.314000 9.404331 8.278455 34 H 5.205391 6.091776 5.911275 4.757374 3.562387 35 H 6.808853 8.077840 8.404317 7.536578 6.159335 36 H 2.898088 4.226488 5.274728 5.302655 4.311488 37 H 1.085402 2.131267 3.391107 3.874362 3.404056 38 H 2.146053 1.084665 2.159614 3.410375 3.873982 39 H 3.873858 3.410664 2.158430 1.084813 2.147423 40 H 3.397103 3.873826 3.396868 2.142214 1.084518 41 H 8.359220 9.166588 8.788345 7.491779 6.489838 42 H 11.973855 12.988230 12.827950 11.607426 10.467856 43 H 11.058451 12.228859 12.340477 11.284180 10.008831 44 H 6.914975 8.086985 8.399704 7.604401 6.346391 45 H 5.409472 6.479608 6.706991 5.920342 4.728704 46 H 6.404532 7.387309 7.276745 6.130711 4.909822 47 H 6.742386 7.892903 8.064045 7.116937 5.818377 48 H 7.806856 8.904958 8.910413 7.801462 6.526115 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.408409 1.386543 0.000000 29 C 2.828885 2.431976 1.386581 0.000000 30 C 2.446459 2.789232 2.382405 1.390877 0.000000 31 C 1.395687 2.380048 2.720722 2.394620 1.385340 32 H 5.296879 5.202519 5.853090 6.535313 6.606927 33 H 3.220908 3.941105 4.321460 4.128992 3.433578 34 H 3.190554 3.606164 4.991978 5.875658 5.632454 35 H 2.737865 4.007927 4.959296 5.019145 4.074686 36 H 7.259523 8.306430 9.586476 9.986728 9.141757 37 H 8.388412 9.226181 10.590178 11.211226 10.541176 38 H 10.114402 10.732355 12.118846 12.921912 12.423073 39 H 8.164420 8.244732 9.546070 10.662057 10.607836 40 H 5.881199 6.148700 7.502559 8.498779 8.313733 41 H 2.149272 1.082580 2.147594 3.406482 3.871686 42 H 3.912399 3.407745 2.148885 1.083724 2.163985 43 H 3.413218 3.872620 3.380121 2.164041 1.083936 44 H 2.836042 4.107108 5.065183 5.124837 4.172036 45 H 3.456935 4.447823 5.678082 6.128650 5.453458 46 H 3.356580 3.681933 4.788225 5.517869 5.307293 47 H 4.009377 4.710192 5.636314 5.984598 5.451046 48 H 2.668393 3.152447 3.916656 4.276885 3.928935 31 32 33 34 35 31 C 0.000000 32 H 6.022270 0.000000 33 H 2.909991 4.162008 0.000000 34 H 4.429970 5.209936 5.142119 0.000000 35 H 2.810548 7.077565 4.538809 3.500178 0.000000 36 H 7.778737 9.155834 8.243244 5.279159 5.187320 37 H 9.161014 9.227430 9.303745 5.754563 6.829728 38 H 11.067193 10.112462 11.045989 7.128583 8.951417 39 H 9.443808 7.993218 9.719145 5.015360 8.071064 40 H 7.102940 6.846594 7.676528 2.717784 5.608340 41 H 3.369561 4.982543 4.606233 3.169590 4.493560 42 H 3.388629 7.243031 4.890383 6.929534 6.024676 43 H 2.136663 7.358392 3.790083 6.553389 4.552999 44 H 2.906191 5.170689 2.611900 3.587751 2.493973 45 H 4.136197 4.666938 3.759962 2.457562 3.179109 46 H 4.314116 7.400157 6.319468 2.601912 3.060898 47 H 4.466988 8.585967 6.731055 3.871401 2.512275 48 H 3.138549 7.679906 5.705674 3.695028 2.476562 36 37 38 39 40 36 H 0.000000 37 H 2.232210 0.000000 38 H 4.672376 2.455303 0.000000 39 H 6.325514 4.959144 4.305881 0.000000 40 H 4.797155 4.300988 4.958483 2.472362 0.000000 41 H 8.237159 8.919481 10.223949 7.420754 5.479073 42 H 11.049106 12.293859 13.996959 11.649429 9.526574 43 H 9.632376 11.167616 13.152736 11.559644 9.226178 44 H 5.679201 6.942262 8.910614 8.124019 5.888635 45 H 4.788271 5.590394 7.337054 6.446889 4.349218 46 H 5.853705 6.835417 8.405897 6.365572 4.051548 47 H 5.452020 6.916540 8.810366 7.546150 5.188288 48 H 6.739071 8.085826 9.890687 8.069663 5.696979 41 42 43 44 45 41 H 0.000000 42 H 4.290834 0.000000 43 H 4.955167 2.522340 0.000000 44 H 4.580324 6.129477 4.637033 0.000000 45 H 4.500815 7.185897 6.119744 1.771541 0.000000 46 H 3.491604 6.479382 6.153436 4.707789 4.368895 47 H 4.858997 6.902390 6.049670 4.830712 4.886239 48 H 3.476180 5.178150 4.653077 4.424279 4.769486 46 47 48 46 H 0.000000 47 H 1.773091 0.000000 48 H 1.772203 1.770077 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392147 0.0703966 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 3123.2568953268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.021447 -0.003676 -0.000820 Rot= 1.000000 -0.000143 -0.000154 -0.000795 Ang= -0.09 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 3.11D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2308 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2898 2411. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28939758 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000022533 0.000037704 -0.000008863 2 9 0.000103215 0.000174674 -0.000033489 3 9 -0.000042944 0.000002537 0.000009379 4 8 -0.000120408 -0.000013503 -0.000024091 5 7 0.000054008 -0.000241871 0.000000218 6 7 0.000081120 0.000051796 -0.000133711 7 7 -0.000076885 0.000075737 -0.000111290 8 7 -0.000034500 0.000004791 -0.000003958 9 7 0.000060748 0.000112767 0.000003820 10 6 -0.000032897 -0.000062253 0.000119195 11 6 0.000019707 -0.000064751 -0.000081522 12 6 0.000021018 0.000016245 0.000012977 13 6 0.000007003 0.000021562 0.000145118 14 6 0.000028338 0.000059836 0.000029596 15 6 0.000010400 -0.000010929 -0.000023531 16 6 -0.000051107 0.000004704 0.000005858 17 6 -0.000023163 -0.000036604 0.000009152 18 6 0.000027541 0.000010004 0.000005836 19 6 -0.000121013 -0.000208297 -0.000010995 20 6 0.000018152 -0.000004034 -0.000001340 21 6 -0.000002793 -0.000006092 -0.000003124 22 6 0.000020692 0.000008437 -0.000006419 23 6 0.000054909 0.000088061 0.000009521 24 6 -0.000002692 0.000019047 0.000007708 25 6 -0.000017684 -0.000013087 -0.000006757 26 6 -0.000075412 0.000041710 0.000035289 27 6 0.000105760 0.000097472 0.000094152 28 6 0.000039306 -0.000002023 0.000003396 29 6 -0.000008214 0.000040493 0.000015490 30 6 0.000015331 -0.000038666 -0.000024887 31 6 -0.000070644 -0.000240176 -0.000068313 32 1 -0.000011618 0.000005558 0.000006949 33 1 -0.000100269 0.000023276 0.000156036 34 1 0.000023367 0.000019605 0.000020264 35 1 -0.000019046 -0.000033430 -0.000025870 36 1 0.000001443 -0.000020114 -0.000006091 37 1 0.000007131 0.000000334 0.000001078 38 1 0.000007124 -0.000000435 0.000002506 39 1 0.000005579 0.000004551 0.000001152 40 1 0.000011334 0.000003859 -0.000007065 41 1 -0.000015902 0.000008153 -0.000023585 42 1 -0.000002233 0.000001429 -0.000000544 43 1 -0.000004907 0.000001903 0.000002360 44 1 0.000066560 0.000058209 -0.000070612 45 1 0.000002896 -0.000000986 -0.000025608 46 1 0.000011898 0.000003872 0.000001261 47 1 0.000003151 0.000001410 0.000007680 48 1 0.000004069 -0.000002487 -0.000004326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241871 RMS 0.000058487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429087 RMS 0.000065619 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 DE= 1.02D-04 DEPred=-2.38D-04 R=-4.28D-01 Trust test=-4.28D-01 RLast= 3.03D-01 DXMaxT set to 3.23D-01 ITU= -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00028 0.00079 0.00365 0.00400 0.00733 Eigenvalues --- 0.01046 0.01146 0.01248 0.01504 0.01578 Eigenvalues --- 0.01789 0.01827 0.01884 0.02043 0.02056 Eigenvalues --- 0.02064 0.02107 0.02123 0.02134 0.02160 Eigenvalues --- 0.02173 0.02182 0.02194 0.02201 0.02209 Eigenvalues --- 0.02221 0.02230 0.02238 0.02244 0.02256 Eigenvalues --- 0.02270 0.02390 0.02461 0.02471 0.02522 Eigenvalues --- 0.02656 0.03148 0.04400 0.04563 0.05014 Eigenvalues --- 0.05503 0.05581 0.05622 0.05871 0.06386 Eigenvalues --- 0.06709 0.07521 0.07915 0.09670 0.12820 Eigenvalues --- 0.14806 0.15888 0.15965 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16013 0.16028 0.16154 0.16188 0.17197 Eigenvalues --- 0.18159 0.19100 0.20604 0.21824 0.22058 Eigenvalues --- 0.22437 0.22848 0.23490 0.23533 0.23770 Eigenvalues --- 0.24321 0.24563 0.24869 0.24933 0.24986 Eigenvalues --- 0.25003 0.25233 0.25614 0.25802 0.26755 Eigenvalues --- 0.27956 0.29244 0.29586 0.30062 0.31207 Eigenvalues --- 0.32322 0.33550 0.34141 0.34451 0.34489 Eigenvalues --- 0.34547 0.34657 0.34799 0.35162 0.35290 Eigenvalues --- 0.35395 0.35435 0.35476 0.35516 0.35550 Eigenvalues --- 0.35704 0.35926 0.36259 0.36502 0.37052 Eigenvalues --- 0.39104 0.39349 0.41431 0.41848 0.42283 Eigenvalues --- 0.43177 0.43390 0.44907 0.45178 0.46380 Eigenvalues --- 0.46664 0.46694 0.46940 0.47196 0.47521 Eigenvalues --- 0.47837 0.48041 0.49478 0.50510 0.51398 Eigenvalues --- 0.53173 0.53529 0.54828 0.58927 0.62457 Eigenvalues --- 0.64923 0.71351 1.22224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.91424400D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 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=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15438680 RMS(Int)= 0.01008325 Iteration 2 RMS(Cart)= 0.01971338 RMS(Int)= 0.00013075 Iteration 3 RMS(Cart)= 0.00032036 RMS(Int)= 0.00002176 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29278 -0.00001 0.00000 -0.00090 -0.00089 3.29189 R2 3.23556 0.00004 0.00000 0.00107 0.00106 3.23661 R3 2.56959 -0.00005 0.00000 0.00340 0.00340 2.57299 R4 2.54770 -0.00004 0.00000 -0.00270 -0.00270 2.54500 R5 2.66495 -0.00008 0.00000 -0.00230 -0.00230 2.66266 R6 1.84142 0.00001 0.00000 -0.00160 -0.00160 1.83982 R7 2.56811 -0.00003 0.00000 -0.00160 -0.00160 2.56651 R8 2.54947 -0.00008 0.00000 0.00153 0.00154 2.55101 R9 2.73401 -0.00018 0.00000 -0.00385 -0.00385 2.73016 R10 2.50668 -0.00002 0.00000 0.00096 0.00096 2.50764 R11 2.56868 0.00012 0.00000 0.00032 0.00031 2.56898 R12 2.50113 -0.00006 0.00000 -0.00213 -0.00213 2.49899 R13 2.47043 -0.00003 0.00000 0.00073 0.00074 2.47118 R14 2.60606 -0.00003 0.00000 -0.00082 -0.00082 2.60524 R15 2.20972 -0.00001 0.00000 -0.00002 -0.00002 2.20971 R16 2.04374 -0.00001 0.00000 -0.00019 -0.00019 2.04355 R17 2.04447 0.00001 0.00000 -0.00049 -0.00049 2.04398 R18 2.93038 -0.00019 0.00000 0.00217 0.00217 2.93256 R19 2.06352 -0.00002 0.00000 -0.00084 -0.00084 2.06267 R20 2.06442 -0.00002 0.00000 0.00072 0.00072 2.06515 R21 2.95457 -0.00002 0.00000 0.00546 0.00546 2.96003 R22 2.87173 0.00002 0.00000 -0.00022 -0.00022 2.87150 R23 2.88780 0.00002 0.00000 -0.00146 -0.00146 2.88633 R24 2.83498 -0.00001 0.00000 -0.00007 -0.00007 2.83491 R25 2.06771 0.00000 0.00000 0.00053 0.00053 2.06824 R26 2.06472 0.00001 0.00000 -0.00024 -0.00024 2.06448 R27 2.06399 -0.00000 0.00000 -0.00042 -0.00042 2.06356 R28 2.06554 0.00000 0.00000 0.00004 0.00004 2.06558 R29 2.59899 0.00002 0.00000 0.00027 0.00026 2.59925 R30 2.04178 -0.00000 0.00000 0.00002 0.00002 2.04179 R31 2.76570 0.00001 0.00000 0.00049 0.00049 2.76619 R32 2.69027 -0.00000 0.00000 -0.00034 -0.00034 2.68993 R33 2.65384 -0.00000 0.00000 0.00009 0.00009 2.65393 R34 2.65261 -0.00000 0.00000 0.00078 0.00078 2.65339 R35 2.61427 0.00000 0.00000 -0.00035 -0.00035 2.61392 R36 2.05111 -0.00000 0.00000 -0.00007 -0.00007 2.05104 R37 2.65438 -0.00002 0.00000 0.00057 0.00057 2.65495 R38 2.04972 0.00000 0.00000 0.00012 0.00012 2.04984 R39 2.65186 -0.00000 0.00000 0.00016 0.00016 2.65203 R40 2.61692 0.00000 0.00000 -0.00039 -0.00039 2.61653 R41 2.05000 0.00000 0.00000 0.00028 0.00028 2.05028 R42 2.04944 0.00001 0.00000 0.00005 0.00005 2.04949 R43 2.63780 0.00002 0.00000 -0.00024 -0.00024 2.63756 R44 2.63747 0.00001 0.00000 -0.00159 -0.00159 2.63588 R45 2.62019 -0.00001 0.00000 0.00071 0.00071 2.62090 R46 2.04578 -0.00002 0.00000 0.00013 0.00013 2.04591 R47 2.62026 -0.00003 0.00000 0.00083 0.00082 2.62108 R48 2.62838 -0.00005 0.00000 -0.00053 -0.00053 2.62785 R49 2.04794 0.00000 0.00000 0.00020 0.00020 2.04814 R50 2.61791 0.00001 0.00000 -0.00062 -0.00062 2.61729 R51 2.04834 0.00000 0.00000 -0.00002 -0.00002 2.04832 A1 1.55996 -0.00000 0.00000 0.00011 0.00013 1.56009 A2 1.85572 0.00002 0.00000 0.00075 0.00075 1.85647 A3 1.91479 0.00005 0.00000 0.00103 0.00101 1.91580 A4 2.11754 0.00038 0.00000 0.01179 0.01172 2.12926 A5 2.24649 -0.00043 0.00000 -0.01430 -0.01433 2.23216 A6 1.77590 -0.00005 0.00000 -0.00146 -0.00145 1.77445 A7 1.77939 -0.00008 0.00000 -0.00039 -0.00039 1.77899 A8 1.95386 0.00004 0.00000 -0.00057 -0.00054 1.95332 A9 2.02226 0.00003 0.00000 0.00098 0.00097 2.02324 A10 2.11397 -0.00002 0.00000 -0.00083 -0.00083 2.11315 A11 2.14691 -0.00001 0.00000 -0.00018 -0.00018 2.14673 A12 1.93239 0.00005 0.00000 -0.00012 -0.00011 1.93228 A13 2.13812 -0.00013 0.00000 -0.00584 -0.00585 2.13227 A14 2.21256 0.00007 0.00000 0.00601 0.00600 2.21856 A15 1.96535 -0.00017 0.00000 0.00380 0.00376 1.96911 A16 1.88512 -0.00010 0.00000 -0.01533 -0.01531 1.86981 A17 1.87725 0.00017 0.00000 0.01880 0.01881 1.89606 A18 1.93322 0.00014 0.00000 -0.00023 -0.00026 1.93297 A19 1.90900 -0.00003 0.00000 -0.00567 -0.00575 1.90325 A20 1.89169 0.00001 0.00000 -0.00101 -0.00096 1.89073 A21 1.91491 -0.00004 0.00000 0.00181 0.00180 1.91671 A22 1.92747 -0.00004 0.00000 -0.00309 -0.00310 1.92437 A23 1.86539 -0.00004 0.00000 -0.00220 -0.00223 1.86316 A24 1.90471 0.00010 0.00000 -0.00180 -0.00180 1.90291 A25 1.92241 -0.00003 0.00000 0.00848 0.00848 1.93089 A26 1.92879 0.00003 0.00000 -0.00308 -0.00309 1.92570 A27 1.93957 -0.00008 0.00000 -0.00138 -0.00138 1.93819 A28 1.92667 0.00005 0.00000 -0.00936 -0.00935 1.91731 A29 1.88039 0.00004 0.00000 0.00065 0.00066 1.88105 A30 1.92328 -0.00001 0.00000 0.00443 0.00441 1.92769 A31 1.90444 0.00000 0.00000 0.00211 0.00210 1.90654 A32 1.88813 -0.00000 0.00000 0.00373 0.00372 1.89184 A33 1.92551 -0.00001 0.00000 -0.00015 -0.00015 1.92536 A34 1.93229 -0.00000 0.00000 -0.00034 -0.00034 1.93194 A35 1.93174 0.00001 0.00000 -0.00017 -0.00017 1.93157 A36 1.89360 0.00001 0.00000 0.00016 0.00016 1.89377 A37 1.89117 -0.00000 0.00000 -0.00054 -0.00054 1.89063 A38 1.88834 0.00000 0.00000 0.00106 0.00106 1.88940 A39 1.98734 -0.00001 0.00000 0.00040 0.00036 1.98770 A40 2.14006 0.00009 0.00000 0.00730 0.00722 2.14728 A41 2.15578 -0.00008 0.00000 -0.00762 -0.00770 2.14808 A42 1.93221 -0.00001 0.00000 -0.00085 -0.00086 1.93135 A43 2.10160 0.00001 0.00000 0.00012 0.00013 2.10173 A44 2.24925 -0.00000 0.00000 0.00069 0.00070 2.24994 A45 1.99138 -0.00002 0.00000 0.00090 0.00090 1.99227 A46 2.08868 -0.00003 0.00000 -0.00146 -0.00146 2.08722 A47 2.20309 0.00005 0.00000 0.00059 0.00059 2.20368 A48 2.11561 0.00001 0.00000 0.00035 0.00034 2.11596 A49 2.09690 -0.00000 0.00000 -0.00087 -0.00087 2.09603 A50 2.07067 -0.00000 0.00000 0.00053 0.00053 2.07120 A51 2.11124 0.00000 0.00000 -0.00022 -0.00022 2.11102 A52 2.09707 0.00000 0.00000 -0.00003 -0.00003 2.09704 A53 2.07482 -0.00000 0.00000 0.00024 0.00024 2.07506 A54 2.09219 0.00000 0.00000 -0.00024 -0.00024 2.09195 A55 2.10005 0.00000 0.00000 0.00015 0.00015 2.10020 A56 2.09093 -0.00001 0.00000 0.00009 0.00009 2.09102 A57 2.09638 -0.00001 0.00000 -0.00048 -0.00048 2.09590 A58 2.09764 0.00001 0.00000 0.00004 0.00004 2.09769 A59 2.08917 -0.00000 0.00000 0.00043 0.00043 2.08960 A60 2.09240 0.00001 0.00000 -0.00010 -0.00010 2.09230 A61 2.09076 -0.00000 0.00000 -0.00028 -0.00028 2.09048 A62 2.10003 -0.00000 0.00000 0.00039 0.00038 2.10041 A63 2.11070 -0.00001 0.00000 -0.00040 -0.00040 2.11030 A64 2.08063 0.00001 0.00000 -0.00078 -0.00078 2.07985 A65 2.09184 -0.00000 0.00000 0.00120 0.00120 2.09303 A66 2.10537 -0.00025 0.00000 -0.00021 -0.00022 2.10515 A67 2.13567 0.00030 0.00000 0.00092 0.00091 2.13658 A68 2.04184 -0.00006 0.00000 -0.00053 -0.00053 2.04131 A69 2.09263 0.00004 0.00000 0.00029 0.00029 2.09292 A70 2.08975 -0.00001 0.00000 -0.00078 -0.00078 2.08896 A71 2.10081 -0.00003 0.00000 0.00050 0.00050 2.10130 A72 2.06911 0.00001 0.00000 0.00095 0.00095 2.07006 A73 2.07499 -0.00001 0.00000 0.00020 0.00020 2.07519 A74 2.13908 0.00000 0.00000 -0.00115 -0.00115 2.13794 A75 2.06181 -0.00002 0.00000 0.00095 0.00095 2.06276 A76 2.10131 0.00001 0.00000 -0.00163 -0.00164 2.09968 A77 2.12006 0.00001 0.00000 0.00067 0.00067 2.12074 A78 2.08057 0.00003 0.00000 -0.00129 -0.00129 2.07928 A79 2.11986 -0.00001 0.00000 0.00097 0.00097 2.12083 A80 2.08276 -0.00002 0.00000 0.00031 0.00031 2.08307 A81 2.07861 0.00010 0.00000 -0.00149 -0.00150 2.07711 A82 2.05397 -0.00011 0.00000 -0.00031 -0.00032 2.05366 A83 2.15044 0.00001 0.00000 0.00170 0.00170 2.15213 A84 3.14098 0.00004 0.00000 0.00724 0.00724 3.14821 A85 3.14513 -0.00022 0.00000 0.01192 0.01192 3.15704 D1 0.00047 -0.00002 0.00000 -0.00204 -0.00204 -0.00157 D2 3.13821 -0.00004 0.00000 0.01847 0.01857 -3.12641 D3 0.00399 0.00003 0.00000 0.00210 0.00211 0.00609 D4 -3.12143 0.00001 0.00000 0.00411 0.00411 -3.11732 D5 1.24265 0.00003 0.00000 -0.00313 -0.00313 1.23952 D6 -0.85762 -0.00005 0.00000 -0.00009 -0.00009 -0.85771 D7 -2.95643 -0.00004 0.00000 0.00673 0.00673 -2.94970 D8 0.00825 0.00002 0.00000 -0.00312 -0.00310 0.00515 D9 3.05782 -0.00000 0.00000 -0.01949 -0.01965 3.03817 D10 -0.01031 -0.00001 0.00000 0.00312 0.00312 -0.00720 D11 -3.13623 0.00009 0.00000 0.00005 0.00008 -3.13615 D12 -3.05113 -0.00005 0.00000 0.01916 0.01906 -3.03207 D13 0.10614 0.00006 0.00000 0.01609 0.01602 0.12216 D14 -1.43753 0.00009 0.00000 0.15661 0.15658 -1.28095 D15 2.70537 0.00010 0.00000 0.16520 0.16517 2.87053 D16 0.66697 0.00005 0.00000 0.16449 0.16457 0.83154 D17 1.59296 0.00011 0.00000 0.13814 0.13810 1.73106 D18 -0.54733 0.00011 0.00000 0.14673 0.14669 -0.40065 D19 -2.58573 0.00007 0.00000 0.14602 0.14609 -2.43964 D20 -0.00393 -0.00002 0.00000 0.00226 0.00224 -0.00169 D21 3.12832 -0.00001 0.00000 -0.00122 -0.00122 3.12710 D22 -0.00193 0.00002 0.00000 -0.00050 -0.00047 -0.00240 D23 -3.13398 0.00001 0.00000 0.00306 0.00306 -3.13092 D24 0.00723 -0.00001 0.00000 -0.00159 -0.00160 0.00562 D25 3.13232 -0.00012 0.00000 0.00151 0.00148 3.13380 D26 -0.00481 0.00001 0.00000 0.00137 0.00137 -0.00344 D27 3.14068 0.00002 0.00000 -0.01938 -0.01929 3.12138 D28 0.00805 0.00001 0.00000 0.00031 0.00032 0.00837 D29 3.14110 0.00001 0.00000 0.00412 0.00413 -3.13795 D30 1.12219 0.00012 0.00000 0.16679 0.16679 1.28898 D31 -3.04696 0.00012 0.00000 0.16298 0.16296 -2.88399 D32 -0.92660 0.00020 0.00000 0.16335 0.16334 -0.76326 D33 -3.04796 -0.00003 0.00000 0.14954 0.14954 -2.89842 D34 -0.93392 -0.00004 0.00000 0.14572 0.14571 -0.78821 D35 1.18643 0.00005 0.00000 0.14610 0.14609 1.33252 D36 -0.96398 0.00004 0.00000 0.14455 0.14457 -0.81940 D37 1.15006 0.00004 0.00000 0.14074 0.14075 1.29081 D38 -3.01277 0.00012 0.00000 0.14111 0.14112 -2.87165 D39 -1.00867 0.00002 0.00000 0.02981 0.02980 -0.97887 D40 1.13078 -0.00001 0.00000 0.02799 0.02800 1.15878 D41 -3.09412 0.00003 0.00000 0.02764 0.02764 -3.06648 D42 -3.11503 0.00002 0.00000 0.03066 0.03065 -3.08439 D43 -0.97558 -0.00001 0.00000 0.02884 0.02884 -0.94674 D44 1.08270 0.00004 0.00000 0.02848 0.02848 1.11118 D45 1.05167 -0.00003 0.00000 0.02325 0.02324 1.07491 D46 -3.09206 -0.00006 0.00000 0.02143 0.02144 -3.07063 D47 -1.03378 -0.00001 0.00000 0.02107 0.02108 -1.01270 D48 0.00312 -0.00002 0.00000 0.02980 0.02981 0.03293 D49 -3.11121 0.00001 0.00000 0.02184 0.02184 -3.08937 D50 2.08238 -0.00010 0.00000 0.03536 0.03536 2.11774 D51 -1.03195 -0.00007 0.00000 0.02740 0.02740 -1.00456 D52 -2.09485 0.00003 0.00000 0.03664 0.03664 -2.05821 D53 1.07400 0.00005 0.00000 0.02868 0.02867 1.10267 D54 1.02022 -0.00000 0.00000 -0.00041 -0.00042 1.01980 D55 3.11658 -0.00000 0.00000 -0.00053 -0.00053 3.11605 D56 -1.07275 0.00000 0.00000 0.00046 0.00046 -1.07229 D57 -1.12119 -0.00000 0.00000 0.00936 0.00937 -1.11182 D58 0.97518 -0.00001 0.00000 0.00924 0.00925 0.98443 D59 3.06903 -0.00000 0.00000 0.01024 0.01024 3.07927 D60 3.09126 -0.00000 0.00000 0.00088 0.00088 3.09214 D61 -1.09556 -0.00000 0.00000 0.00076 0.00076 -1.09480 D62 0.99829 0.00000 0.00000 0.00176 0.00176 1.00004 D63 2.27708 0.00006 0.00000 -0.06620 -0.06620 2.21088 D64 -0.86874 0.00005 0.00000 -0.04369 -0.04369 -0.91243 D65 -1.85714 -0.00001 0.00000 -0.07131 -0.07131 -1.92845 D66 1.28023 -0.00002 0.00000 -0.04879 -0.04880 1.23143 D67 0.22356 -0.00001 0.00000 -0.06390 -0.06389 0.15967 D68 -2.92226 -0.00002 0.00000 -0.04139 -0.04138 -2.96364 D69 -0.00760 -0.00003 0.00000 -0.00183 -0.00185 -0.00944 D70 -3.13999 -0.00003 0.00000 -0.00593 -0.00594 3.13725 D71 3.11608 -0.00001 0.00000 -0.00407 -0.00407 3.11201 D72 -0.01631 -0.00001 0.00000 -0.00817 -0.00817 -0.02448 D73 3.00767 -0.00000 0.00000 0.00349 0.00350 3.01117 D74 -0.13523 0.00001 0.00000 0.00753 0.00753 -0.12770 D75 -0.14359 -0.00000 0.00000 0.00781 0.00781 -0.13578 D76 2.99669 0.00000 0.00000 0.01185 0.01184 3.00854 D77 3.13605 0.00001 0.00000 0.00408 0.00408 3.14012 D78 -0.01635 0.00000 0.00000 0.00333 0.00333 -0.01302 D79 -0.00425 -0.00000 0.00000 0.00010 0.00010 -0.00415 D80 3.12653 -0.00000 0.00000 -0.00065 -0.00065 3.12588 D81 -3.13731 -0.00001 0.00000 -0.00500 -0.00500 3.14087 D82 -0.00243 -0.00000 0.00000 -0.00262 -0.00262 -0.00505 D83 0.00300 -0.00000 0.00000 -0.00107 -0.00107 0.00193 D84 3.13789 0.00001 0.00000 0.00131 0.00131 3.13920 D85 0.00266 -0.00000 0.00000 0.00107 0.00107 0.00373 D86 3.13919 0.00000 0.00000 0.00018 0.00018 3.13937 D87 -3.12826 0.00000 0.00000 0.00181 0.00181 -3.12644 D88 0.00827 0.00000 0.00000 0.00092 0.00092 0.00919 D89 3.14018 0.00001 0.00000 -0.00133 -0.00133 3.13884 D90 0.00024 0.00001 0.00000 -0.00130 -0.00130 -0.00106 D91 0.00362 0.00000 0.00000 -0.00044 -0.00044 0.00318 D92 -3.13632 0.00000 0.00000 -0.00040 -0.00040 -3.13673 D93 -3.14140 -0.00001 0.00000 0.00038 0.00038 -3.14102 D94 0.00231 -0.00001 0.00000 -0.00072 -0.00072 0.00159 D95 -0.00147 -0.00001 0.00000 0.00034 0.00034 -0.00113 D96 -3.14094 -0.00001 0.00000 -0.00076 -0.00076 3.14149 D97 -0.00018 0.00001 0.00000 0.00085 0.00085 0.00067 D98 -3.13503 -0.00000 0.00000 -0.00154 -0.00154 -3.13657 D99 3.13927 0.00000 0.00000 0.00195 0.00195 3.14123 D100 0.00443 -0.00000 0.00000 -0.00044 -0.00044 0.00399 D101 -3.11851 -0.00000 0.00000 -0.01251 -0.01250 -3.13101 D102 0.01973 0.00002 0.00000 -0.01038 -0.01038 0.00935 D103 -0.00275 -0.00002 0.00000 -0.00494 -0.00494 -0.00769 D104 3.13548 -0.00001 0.00000 -0.00281 -0.00281 3.13266 D105 -0.00363 0.00010 0.00000 0.01808 0.01808 0.01445 D106 3.11811 -0.00001 0.00000 0.01184 0.01184 3.12995 D107 -3.11890 0.00013 0.00000 0.01039 0.01039 -3.10851 D108 0.00284 0.00002 0.00000 0.00414 0.00414 0.00699 D109 3.14104 0.00002 0.00000 0.00191 0.00191 -3.14023 D110 0.00051 0.00001 0.00000 0.00151 0.00151 0.00202 D111 0.00283 0.00000 0.00000 -0.00023 -0.00023 0.00261 D112 -3.13770 -0.00001 0.00000 -0.00063 -0.00063 -3.13833 D113 -3.13872 -0.00000 0.00000 0.00261 0.00261 -3.13611 D114 0.00036 -0.00001 0.00000 -0.00033 -0.00033 0.00004 D115 0.00181 0.00000 0.00000 0.00301 0.00301 0.00482 D116 3.14089 -0.00001 0.00000 0.00008 0.00008 3.14097 D117 -0.00176 -0.00001 0.00000 -0.00384 -0.00384 -0.00560 D118 3.13621 -0.00003 0.00000 -0.00476 -0.00476 3.13145 D119 -3.14081 0.00000 0.00000 -0.00087 -0.00087 3.14150 D120 -0.00285 -0.00002 0.00000 -0.00178 -0.00178 -0.00463 D121 3.12143 -0.00011 0.00000 -0.00590 -0.00590 3.11553 D122 -0.00058 -0.00001 0.00000 0.00028 0.00028 -0.00030 D123 -0.01662 -0.00008 0.00000 -0.00500 -0.00501 -0.02162 D124 -3.13862 0.00002 0.00000 0.00118 0.00117 -3.13745 Item Value Threshold Converged? Maximum Force 0.000429 0.000002 NO RMS Force 0.000066 0.000001 NO Maximum Displacement 1.186667 0.000006 NO RMS Displacement 0.165232 0.000004 NO Predicted change in Energy=-1.324942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.849006 8.214053 6.763712 2 9 0 -1.747210 10.965123 3.005454 3 9 0 2.428136 9.298980 -0.036289 4 8 0 1.202516 8.312738 4.488307 5 7 0 1.052573 11.318714 4.933274 6 7 0 2.375877 11.115833 5.161856 7 7 0 2.036296 13.085381 4.070158 8 7 0 -0.470336 7.278579 6.526527 9 7 0 3.500953 3.856393 12.067602 10 6 0 2.911057 12.204893 4.624806 11 6 0 0.875795 12.487616 4.281545 12 6 0 0.060045 10.314485 5.239350 13 6 0 0.078681 9.126045 4.241615 14 6 0 -1.239008 8.296267 4.411040 15 6 0 -1.233043 7.066273 3.505513 16 6 0 -1.404430 7.890105 5.845675 17 6 0 -2.125834 7.473387 8.128234 18 6 0 -0.856484 7.037077 7.827756 19 6 0 2.758573 4.409679 11.353410 20 6 0 0.066345 6.362644 8.742219 21 6 0 -0.225802 6.237036 10.110142 22 6 0 0.649692 5.597026 10.968756 23 6 0 1.852573 5.066298 10.473512 24 6 0 2.157347 5.188219 9.109049 25 6 0 1.271753 5.828760 8.259005 26 6 0 0.206514 9.628149 2.813143 27 6 0 1.276666 9.227191 2.011839 28 6 0 1.385890 9.704322 0.714162 29 6 0 0.464003 10.581797 0.162820 30 6 0 -0.602711 10.995887 0.953019 31 6 0 -0.708692 10.516168 2.247968 32 1 0 3.979376 12.371086 4.647258 33 1 0 -0.104847 12.849086 4.002983 34 1 0 1.030448 7.855013 5.330188 35 1 0 -2.078472 8.942432 4.136035 36 1 0 -2.671603 7.385752 9.056606 37 1 0 -1.143900 6.653684 10.512030 38 1 0 0.414891 5.507527 12.023978 39 1 0 3.086084 4.778749 8.725741 40 1 0 1.504428 5.919256 7.203587 41 1 0 2.017902 8.545288 2.408966 42 1 0 0.584355 10.932826 -0.855501 43 1 0 -1.349173 11.687618 0.579935 44 1 0 -0.912215 10.810540 5.231825 45 1 0 0.245220 9.936439 6.247847 46 1 0 -0.372054 6.432974 3.731654 47 1 0 -2.142365 6.478462 3.647126 48 1 0 -1.176164 7.361158 2.454522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.786109 0.000000 3 F 8.675558 5.427868 0.000000 4 O 4.647799 4.234960 4.790280 0.000000 5 N 5.311473 3.417646 5.537874 3.042428 0.000000 6 N 6.187542 4.655388 5.506759 3.112521 1.358140 7 N 7.406163 4.465872 5.599400 4.862937 2.198589 8 N 2.566991 5.255375 7.453436 2.832359 4.602216 9 N 9.351067 12.657006 13.314535 9.087769 10.610345 10 C 7.326667 5.085154 5.513923 4.252836 2.081929 11 C 6.188589 3.290372 5.587562 4.192744 1.349938 12 C 3.898470 2.946149 5.871241 2.424108 1.444739 13 C 3.970397 2.871268 4.883677 1.409017 2.496929 14 C 2.852003 3.058878 5.850821 2.442801 3.828741 15 C 3.813738 3.964273 5.561795 2.907147 5.034460 16 C 1.741992 4.200011 7.160376 2.969382 4.315634 17 C 1.712742 6.211155 9.525274 5.003148 5.924236 18 C 2.547078 6.283114 8.817490 4.125374 5.509531 19 C 8.184348 11.531015 12.399181 8.048902 9.584536 20 C 3.980136 7.575108 9.553131 4.815549 6.327980 21 C 4.689179 8.668684 10.925609 6.160654 7.365979 22 C 6.064002 9.898272 11.746418 7.048186 8.326287 23 C 6.765784 10.174796 11.344725 6.839929 8.392076 24 C 6.302370 9.266718 10.030398 5.659115 7.499372 25 C 4.990610 7.943309 9.065955 4.515872 6.422469 26 C 5.190651 2.375189 3.628115 2.351276 2.840560 27 C 6.374003 3.626501 2.350716 2.640949 3.599926 28 C 7.533412 4.081171 1.346758 4.026698 4.529709 29 C 7.755901 3.621736 2.354375 4.940027 4.862786 30 C 6.822653 2.350174 3.611683 4.791282 4.322802 31 C 5.502055 1.361567 4.066825 3.677898 3.310137 32 H 8.269649 6.120951 5.812039 4.920000 3.123374 33 H 6.052731 2.691047 5.944323 4.745860 2.132394 34 H 4.151394 4.774155 5.730414 0.973593 3.486438 35 H 2.833539 2.340775 6.151823 3.359389 4.010705 36 H 2.444365 7.091039 10.599458 6.061143 6.807315 37 H 4.403639 8.677625 11.446574 6.674082 7.596678 38 H 6.756383 10.760753 12.801495 8.079350 9.189918 39 H 7.132754 9.713580 9.881222 5.830331 7.828736 40 H 4.940848 7.325179 8.043106 3.632169 5.874745 41 H 6.539138 4.515249 2.591450 2.245571 3.872451 42 H 8.788179 4.510456 2.596169 5.983583 5.820486 43 H 7.249431 2.561948 4.511473 5.759887 4.985583 44 H 3.583236 2.382822 6.418394 3.356177 2.051284 45 H 3.578682 3.942217 6.682951 2.578527 2.071377 46 H 4.301268 4.791534 5.500222 2.566185 5.229140 47 H 3.636581 4.549507 6.512476 3.906454 5.940525 48 H 4.700526 3.690282 4.790644 3.271070 5.174333 6 7 8 9 10 6 N 0.000000 7 N 2.277332 0.000000 8 N 4.968679 6.784976 0.000000 9 N 10.082390 12.299535 7.627975 0.000000 10 C 1.326987 1.359448 6.270481 11.200029 0.000000 11 C 2.215171 1.322411 5.829757 11.916885 2.083279 12 C 2.451784 3.598673 3.339888 10.008588 3.475569 13 C 3.175408 4.420181 2.989210 10.036297 4.201012 14 C 4.645544 5.812008 2.470189 10.040053 5.704919 15 C 5.671570 6.872922 3.123031 10.296767 6.695655 16 C 5.016338 6.479348 1.307690 8.890781 6.223451 17 C 6.506321 8.079962 2.311728 7.762860 7.747995 18 C 5.847344 7.685681 1.378633 6.861510 7.152592 19 C 9.135332 11.350561 6.477287 1.169326 10.298676 20 C 6.383239 8.420454 2.456879 5.397778 7.692682 21 C 7.420035 9.407355 3.739907 4.836095 8.691612 22 C 8.194939 10.275641 4.880111 3.516669 9.435221 23 C 8.067491 10.263644 5.086136 2.592711 9.289096 24 C 7.124935 9.368578 4.236006 3.511705 8.361234 25 C 6.226119 8.413650 2.852775 4.833734 7.519960 26 C 3.526442 4.108606 4.446102 11.393485 4.151661 27 C 3.833776 4.438395 5.218382 11.615132 4.285504 28 C 4.770159 4.808045 6.566078 12.944974 4.885911 29 C 5.378738 4.899727 7.230560 14.006354 5.341520 30 C 5.157585 4.587690 6.700738 13.832801 5.224010 31 C 4.285430 4.178061 5.370741 12.589636 4.647982 32 H 2.100400 2.149144 7.018918 11.304441 1.081402 33 H 3.240547 2.155190 6.126369 12.605887 3.146001 34 H 3.531495 5.473222 2.003960 8.214932 4.791212 35 H 5.061345 5.839494 3.327005 10.950230 5.981468 36 H 7.386449 8.917104 3.355348 7.721588 8.604131 37 H 7.805381 9.642515 4.090039 5.640860 9.050857 38 H 9.076743 11.104777 5.843134 3.500276 10.287531 39 H 7.305088 9.580013 4.871737 3.491546 8.485041 40 H 5.650885 7.839299 2.491157 5.648023 6.938152 41 H 3.783418 4.834495 4.974956 10.838562 4.370398 42 H 6.281054 5.568101 8.304230 15.019622 6.088141 43 H 5.932701 5.059329 7.454793 14.724752 5.897298 44 H 3.302976 3.901037 3.787645 10.703460 4.114621 45 H 2.666467 4.226833 2.766569 9.024207 3.858346 46 H 5.614781 7.083026 2.921648 9.546046 6.700119 47 H 6.649371 7.828892 3.424445 10.470277 7.699672 48 H 5.834744 6.759949 4.133550 11.250338 6.699050 11 12 13 14 15 11 C 0.000000 12 C 2.511043 0.000000 13 C 3.455017 1.551843 0.000000 14 C 4.696442 2.539064 1.566378 0.000000 15 C 5.868592 3.902454 2.550514 1.527383 0.000000 16 C 5.364982 2.896539 2.510015 1.500170 2.486851 17 C 6.996376 4.603863 4.764134 3.909108 4.725713 18 C 6.729396 4.275660 4.254260 3.661397 4.338713 19 C 10.899963 8.917988 8.944471 8.904085 9.196737 20 C 7.620242 5.280831 5.281285 4.919548 5.441194 21 C 8.617181 6.358609 6.548183 6.143841 6.732258 22 C 9.604694 7.445011 7.618035 7.338714 7.836030 23 C 9.714448 7.625816 7.646227 7.532871 7.878701 24 C 8.844680 6.756616 6.596912 6.577726 6.813329 25 C 7.766423 5.541505 5.332441 5.215299 5.513721 26 C 3.283396 2.525667 1.519533 2.533124 3.019090 27 C 3.992823 3.616518 2.533238 3.598805 3.633079 28 C 4.553366 4.754733 3.806063 4.747590 4.648628 29 C 4.556930 5.099588 4.347902 5.115785 5.139306 30 C 3.935774 4.390466 3.843886 4.432914 4.728045 31 C 3.245403 3.095157 2.554804 3.144531 3.709196 32 H 3.127226 4.465572 5.090212 6.625065 7.524223 33 H 1.081627 2.824888 3.735192 4.709670 5.912802 34 H 4.752323 2.645551 1.925195 2.487965 3.012464 35 H 4.617055 2.770035 2.167527 1.094467 2.152273 36 H 7.836725 5.532704 5.811783 4.945973 5.743357 37 H 8.771139 6.530858 6.850211 6.318956 7.019221 38 H 10.434526 8.322495 8.589056 8.274616 8.815306 39 H 9.168581 7.208066 6.931872 7.049539 7.151112 40 H 7.216429 5.026182 4.592333 4.579840 4.741850 41 H 4.511419 3.869669 2.730651 3.831158 3.736113 42 H 5.375086 6.148533 5.431460 6.165432 6.105048 43 H 4.392311 5.057820 4.691303 5.117691 5.470770 44 H 2.629182 1.091520 2.190871 2.664968 4.135531 45 H 3.282144 1.092828 2.170125 2.875232 4.235978 46 H 6.206302 4.186405 2.777742 2.164493 1.092478 47 H 6.754384 4.701155 3.506587 2.168878 1.091990 48 H 5.816280 4.243303 2.807696 2.169409 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429846 0.000000 18 C 2.226330 1.375464 0.000000 19 C 7.731695 6.606474 5.692284 0.000000 20 C 3.589747 2.533056 1.463802 4.228532 0.000000 21 C 4.723079 3.011087 2.499423 3.713683 1.404401 22 C 5.976921 4.392361 3.769376 2.450537 2.425682 23 C 6.324463 5.207891 4.268839 1.423448 2.805085 24 C 5.534985 4.952740 3.760741 2.450460 2.426135 25 C 4.151537 3.776969 2.485035 3.714804 1.404114 26 C 3.848660 6.191367 5.743688 10.328678 6.770310 27 C 4.865631 7.215477 6.570526 10.614585 7.414075 28 C 6.116346 8.501631 7.921215 11.962905 8.795322 29 C 6.559808 8.934051 8.547512 12.984198 9.568984 30 C 5.850360 8.137052 7.937164 12.761054 9.087695 31 C 4.508187 6.770844 6.577229 11.498704 7.747756 32 H 7.106388 8.566109 7.871007 10.480783 8.257232 33 H 5.447561 7.071083 6.998091 11.552122 8.035147 34 H 2.489094 4.235188 3.235333 7.150940 3.846897 35 H 2.117686 4.254173 4.330408 9.799661 5.698463 36 H 3.488578 1.080471 2.219527 6.604478 2.939719 37 H 4.834406 2.705290 2.726707 4.579604 2.163707 38 H 6.867170 5.049426 4.643727 2.673533 3.409201 39 H 6.175762 5.897642 4.631444 2.673597 3.409959 40 H 3.766911 4.055748 2.685706 4.590505 2.152223 41 H 4.894138 7.143496 6.316650 9.882051 6.977291 42 H 7.623593 10.001017 9.625582 14.012001 10.642891 43 H 6.492471 8.679848 8.625612 13.634872 9.847940 44 H 3.024571 4.582428 4.580500 9.587466 5.750150 45 H 2.659054 3.901843 3.480828 7.932768 4.361869 46 H 2.767330 4.846454 4.168652 8.484440 5.030199 47 H 2.714940 4.590259 4.409445 9.364074 5.554438 48 H 3.439739 5.753735 5.392482 10.167772 6.486600 21 22 23 24 25 21 C 0.000000 22 C 1.383228 0.000000 23 C 2.412946 1.404942 0.000000 24 C 2.789553 2.428715 1.403393 0.000000 25 C 2.415796 2.789877 2.413036 1.384610 0.000000 26 C 8.058085 9.108259 9.066490 7.947148 6.725139 27 C 8.762473 9.684913 9.446936 8.213360 7.111710 28 C 10.144163 11.071068 10.815450 9.563705 8.482785 29 C 10.876672 11.901708 11.775365 10.582680 9.422952 30 C 10.326743 11.446886 11.481647 10.385940 9.142769 31 C 8.964258 10.104222 10.194152 9.147440 7.875691 32 H 9.227848 9.845609 9.582716 8.649910 7.948456 33 H 9.001734 10.083833 10.308784 9.480417 8.324285 34 H 5.200382 6.085797 5.908181 4.760408 3.569579 35 H 6.814801 8.082122 8.404829 7.534398 6.157746 36 H 2.900246 4.229286 5.277846 5.305720 4.313983 37 H 1.085363 2.131219 3.391184 3.874813 3.404703 38 H 2.146028 1.084728 2.159990 3.411000 3.874587 39 H 3.874501 3.411261 2.158458 1.084962 2.147595 40 H 3.397461 3.874391 3.397228 2.142780 1.084543 41 H 8.346876 9.156104 8.784509 7.495363 6.493012 42 H 11.956259 12.972590 12.820728 11.608922 10.468917 43 H 11.036107 12.207308 12.327852 11.282006 10.008176 44 H 6.722059 7.907759 8.253221 7.487695 6.225083 45 H 5.368871 6.425036 6.645157 5.864155 4.687382 46 H 6.383173 7.356522 7.229760 6.071546 4.854285 47 H 6.745523 7.885352 8.034506 7.069997 5.774750 48 H 7.795855 8.884711 8.873772 7.753495 6.483252 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408828 1.386921 0.000000 29 C 2.828419 2.431923 1.387017 0.000000 30 C 2.446551 2.789524 2.383217 1.390598 0.000000 31 C 1.394849 2.378838 2.720097 2.393191 1.385011 32 H 5.012202 4.912652 5.413598 5.972402 6.044344 33 H 3.447767 4.357907 4.788338 4.495669 3.603401 34 H 3.187223 3.599296 4.985376 5.870085 5.629556 35 H 2.727895 3.981237 4.928640 4.993809 4.065235 36 H 7.231371 8.283022 9.562184 9.957216 9.109418 37 H 8.363248 9.205179 10.569032 11.185775 10.512959 38 H 10.092691 10.715478 12.102390 12.901073 12.398537 39 H 8.171133 8.254641 9.557056 10.671190 10.614858 40 H 5.892067 6.160239 7.513548 8.508476 8.323569 41 H 2.148738 1.082650 2.148292 3.406926 3.872057 42 H 3.912020 3.407364 2.148378 1.083829 2.164220 43 H 3.413033 3.872865 3.381131 2.164355 1.083923 44 H 2.915412 4.203155 5.187898 5.257481 4.293988 45 H 3.448728 4.417089 5.654791 6.123063 5.465950 46 H 3.374543 3.672014 4.785116 5.536090 5.347353 47 H 4.016626 4.681821 5.608656 5.980877 5.480499 48 H 2.679488 3.113587 3.883734 4.279551 3.974243 31 32 33 34 35 31 C 0.000000 32 H 5.583485 0.000000 33 H 2.981143 4.162265 0.000000 34 H 4.427915 5.436679 5.290664 0.000000 35 H 2.813847 6.979581 4.378909 3.503408 0.000000 36 H 7.746616 9.409114 7.872443 5.273668 5.194909 37 H 9.132519 9.660859 9.046012 5.746518 6.838502 38 H 11.041706 10.687842 10.885998 7.120142 8.957403 39 H 9.448801 8.664616 9.880123 5.021835 8.066865 40 H 7.112500 7.367923 7.801036 2.735221 5.602378 41 H 3.368175 4.847067 5.056641 3.159918 4.463269 42 H 3.387787 6.623830 5.268009 6.923488 5.997312 43 H 2.136550 6.738226 3.822907 6.551058 4.551238 44 H 3.005242 5.167658 2.513477 3.538185 2.459826 45 H 4.152717 4.736381 3.693977 2.406453 3.293531 46 H 4.357421 7.418520 6.427402 2.558226 3.061497 47 H 4.507341 8.555641 6.697981 3.846340 2.512819 48 H 3.196135 7.515787 5.801965 3.658208 2.478320 36 37 38 39 40 36 H 0.000000 37 H 2.233397 0.000000 38 H 4.675411 2.455502 0.000000 39 H 6.329052 4.959736 4.306363 0.000000 40 H 4.798283 4.301026 4.959111 2.473731 0.000000 41 H 8.217487 8.901393 10.210097 7.431653 5.490727 42 H 11.019658 12.268606 13.976536 11.658967 9.535791 43 H 9.597334 11.136837 13.125226 11.565385 9.235248 44 H 5.427114 6.724113 8.718744 8.035941 5.801092 45 H 4.785707 5.557823 7.280641 6.388446 4.317037 46 H 5.877995 6.827735 8.380833 6.295720 3.979875 47 H 5.510511 6.939348 8.812146 7.484520 5.124473 48 H 6.769376 8.088572 9.876329 8.010230 5.640768 41 42 43 44 45 41 H 0.000000 42 H 4.290937 0.000000 43 H 4.955480 2.523632 0.000000 44 H 4.656768 6.269786 4.753975 0.000000 45 H 4.451371 7.180902 6.142796 1.770878 0.000000 46 H 3.453008 6.496566 6.204786 4.658902 4.357352 47 H 4.807560 6.895651 6.096894 4.774038 4.941853 48 H 3.406802 5.178078 4.718290 4.436363 4.800178 46 47 48 46 H 0.000000 47 H 1.772912 0.000000 48 H 1.771774 1.770593 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2439302 0.0691386 0.0648097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2825660518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.043920 0.009387 -0.001555 Rot= 0.999998 0.000218 0.000434 0.001689 Ang= 0.20 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 4.66D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2738 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3062 763. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28936540 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 -0.000013324 -0.000315875 -0.000064178 2 9 0.000463509 -0.000638171 0.000263205 3 9 0.000830578 -0.000339180 -0.000546889 4 8 0.000956666 -0.000289780 0.000278907 5 7 -0.000215233 0.001868745 0.000554731 6 7 0.000172123 -0.000169166 -0.000440244 7 7 0.000833375 0.000307001 0.000135251 8 7 -0.000142691 0.000215409 0.000056293 9 7 0.000107768 0.000529867 0.000330824 10 6 0.000108656 0.000178527 0.000332080 11 6 -0.000583209 -0.001372777 -0.000047033 12 6 -0.000371458 -0.000661192 -0.000308927 13 6 -0.000776895 0.000113084 -0.000710331 14 6 0.000413641 0.000245901 0.000013104 15 6 -0.000057942 0.000024532 0.000126338 16 6 0.000320477 0.000081349 -0.000007991 17 6 -0.000017153 0.000038866 -0.000306557 18 6 0.000131791 -0.000213353 0.000287132 19 6 -0.000037038 -0.001125151 -0.000615581 20 6 0.000097478 0.000003025 -0.000090649 21 6 -0.000061192 0.000002594 -0.000233207 22 6 0.000311122 -0.000034628 -0.000055266 23 6 -0.000236283 0.000529973 0.000385396 24 6 0.000219481 -0.000048065 0.000138492 25 6 -0.000402752 0.000170094 0.000121735 26 6 -0.000148312 -0.000120256 -0.000224331 27 6 0.000061524 -0.000154437 -0.000316065 28 6 -0.001275053 0.000536473 0.000834681 29 6 0.000513631 -0.000173780 -0.000311579 30 6 -0.000044859 -0.000066768 0.000122151 31 6 -0.000574745 0.000503631 0.000410179 32 1 0.000093934 0.000010684 -0.000058757 33 1 0.000135824 0.000215753 -0.000301982 34 1 -0.000183049 -0.000355732 0.000414490 35 1 0.000090493 0.000235907 0.000070772 36 1 0.000016707 0.000092679 0.000003485 37 1 -0.000035522 -0.000027064 0.000004263 38 1 0.000030035 0.000015312 -0.000042879 39 1 -0.000084911 0.000022575 0.000030619 40 1 0.000006474 -0.000068653 0.000014073 41 1 -0.000041439 0.000056900 -0.000185244 42 1 -0.000089481 0.000044731 0.000033645 43 1 0.000017853 0.000008808 -0.000038481 44 1 -0.000365077 0.000153827 -0.000049126 45 1 0.000048406 0.000063851 -0.000008550 46 1 -0.000081628 -0.000059651 -0.000019661 47 1 -0.000118437 -0.000066151 -0.000020347 48 1 -0.000023860 0.000029734 0.000042008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868745 RMS 0.000377757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025890 RMS 0.000315629 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= 3.22D-05 DEPred=-1.32D-04 R=-2.43D-01 Trust test=-2.43D-01 RLast= 6.20D-01 DXMaxT set to 1.62D-01 ITU= -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00324 0.00336 0.00394 0.00861 Eigenvalues --- 0.01019 0.01186 0.01349 0.01491 0.01560 Eigenvalues --- 0.01745 0.01803 0.01874 0.02012 0.02048 Eigenvalues --- 0.02104 0.02113 0.02126 0.02134 0.02156 Eigenvalues --- 0.02174 0.02178 0.02199 0.02206 0.02209 Eigenvalues --- 0.02222 0.02230 0.02238 0.02244 0.02256 Eigenvalues --- 0.02266 0.02385 0.02433 0.02472 0.02520 Eigenvalues --- 0.02809 0.04004 0.04397 0.04615 0.05020 Eigenvalues --- 0.05480 0.05597 0.05629 0.05801 0.06065 Eigenvalues --- 0.06682 0.07439 0.08073 0.09676 0.12846 Eigenvalues --- 0.15052 0.15740 0.15968 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16029 0.16112 0.16205 0.16798 Eigenvalues --- 0.18084 0.19224 0.20602 0.21556 0.22056 Eigenvalues --- 0.22438 0.22874 0.23482 0.23535 0.23780 Eigenvalues --- 0.23912 0.24624 0.24780 0.24956 0.24986 Eigenvalues --- 0.25006 0.25029 0.25323 0.25812 0.27043 Eigenvalues --- 0.29163 0.29500 0.29602 0.30110 0.30899 Eigenvalues --- 0.32531 0.33512 0.34169 0.34465 0.34500 Eigenvalues --- 0.34554 0.34617 0.34841 0.35007 0.35281 Eigenvalues --- 0.35389 0.35400 0.35443 0.35492 0.35529 Eigenvalues --- 0.35724 0.35874 0.35953 0.36416 0.36870 Eigenvalues --- 0.37905 0.39355 0.41425 0.41728 0.42287 Eigenvalues --- 0.42943 0.43484 0.45143 0.45340 0.45759 Eigenvalues --- 0.46675 0.46735 0.46934 0.47193 0.47539 Eigenvalues --- 0.47819 0.48003 0.48819 0.50445 0.51427 Eigenvalues --- 0.53054 0.53520 0.54347 0.57825 0.60295 Eigenvalues --- 0.62821 0.66365 1.22079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.67405594D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 17 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48206 0.27849 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00285 0.23660 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08439309 RMS(Int)= 0.00310131 Iteration 2 RMS(Cart)= 0.00507540 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29189 -0.00014 -0.00032 0.00000 -0.00032 3.29156 R2 3.23661 -0.00020 -0.00034 0.00000 -0.00034 3.23628 R3 2.57299 -0.00042 -0.00183 0.00000 -0.00183 2.57116 R4 2.54500 0.00105 0.00140 0.00000 0.00140 2.54640 R5 2.66266 0.00111 0.00126 0.00000 0.00126 2.66391 R6 1.83982 0.00056 0.00107 0.00000 0.00107 1.84089 R7 2.56651 0.00040 0.00075 0.00000 0.00074 2.56725 R8 2.55101 -0.00040 -0.00083 0.00000 -0.00084 2.55017 R9 2.73016 0.00106 0.00183 0.00000 0.00183 2.73199 R10 2.50764 -0.00013 -0.00044 0.00000 -0.00044 2.50721 R11 2.56898 -0.00022 -0.00032 0.00000 -0.00031 2.56867 R12 2.49899 0.00098 0.00099 0.00000 0.00099 2.49998 R13 2.47118 0.00004 -0.00030 0.00000 -0.00031 2.47087 R14 2.60524 0.00017 0.00035 0.00000 0.00035 2.60559 R15 2.20971 0.00002 -0.00013 0.00000 -0.00013 2.20958 R16 2.04355 0.00009 0.00013 0.00000 0.00013 2.04368 R17 2.04398 0.00003 0.00039 0.00000 0.00039 2.04437 R18 2.93256 0.00035 -0.00197 0.00000 -0.00197 2.93059 R19 2.06267 0.00040 0.00072 0.00000 0.00072 2.06339 R20 2.06515 -0.00002 -0.00021 0.00000 -0.00021 2.06493 R21 2.96003 -0.00047 -0.00361 0.00000 -0.00361 2.95642 R22 2.87150 -0.00017 0.00011 0.00000 0.00011 2.87161 R23 2.88633 -0.00002 0.00098 0.00000 0.00098 2.88732 R24 2.83491 -0.00003 -0.00013 0.00000 -0.00013 2.83478 R25 2.06824 0.00005 -0.00014 0.00000 -0.00014 2.06811 R26 2.06448 -0.00003 0.00015 0.00000 0.00015 2.06463 R27 2.06356 0.00013 0.00032 0.00000 0.00032 2.06388 R28 2.06558 -0.00003 -0.00006 0.00000 -0.00006 2.06552 R29 2.59925 -0.00004 -0.00010 0.00000 -0.00009 2.59916 R30 2.04179 -0.00001 -0.00001 0.00000 -0.00001 2.04178 R31 2.76619 -0.00006 -0.00029 0.00000 -0.00029 2.76589 R32 2.68993 0.00014 0.00049 0.00000 0.00049 2.69041 R33 2.65393 -0.00011 -0.00025 0.00000 -0.00025 2.65369 R34 2.65339 -0.00030 -0.00071 0.00000 -0.00071 2.65268 R35 2.61392 0.00019 0.00022 0.00000 0.00022 2.61415 R36 2.05104 0.00002 0.00016 0.00000 0.00016 2.05120 R37 2.65495 -0.00022 -0.00054 0.00000 -0.00054 2.65442 R38 2.04984 -0.00005 -0.00002 0.00000 -0.00002 2.04982 R39 2.65203 -0.00011 -0.00026 0.00000 -0.00026 2.65177 R40 2.61653 0.00016 0.00028 0.00000 0.00028 2.61682 R41 2.05028 -0.00009 -0.00014 0.00000 -0.00014 2.05014 R42 2.04949 -0.00002 0.00000 0.00000 0.00000 2.04949 R43 2.63756 0.00004 0.00003 0.00000 0.00003 2.63759 R44 2.63588 -0.00047 0.00093 0.00000 0.00093 2.63681 R45 2.62090 -0.00010 -0.00041 0.00000 -0.00041 2.62049 R46 2.04591 -0.00013 -0.00017 0.00000 -0.00017 2.04574 R47 2.62108 -0.00012 -0.00059 0.00000 -0.00059 2.62049 R48 2.62785 0.00026 0.00040 0.00000 0.00040 2.62825 R49 2.04814 -0.00003 -0.00015 0.00000 -0.00015 2.04799 R50 2.61729 0.00002 0.00028 0.00000 0.00028 2.61758 R51 2.04832 0.00001 0.00008 0.00000 0.00008 2.04840 A1 1.56009 0.00003 -0.00004 0.00000 -0.00005 1.56004 A2 1.85647 -0.00005 0.00014 0.00000 0.00014 1.85661 A3 1.91580 -0.00018 -0.00057 0.00000 -0.00055 1.91525 A4 2.12926 -0.00079 -0.00523 0.00000 -0.00517 2.12409 A5 2.23216 0.00095 0.00709 0.00000 0.00713 2.23929 A6 1.77445 0.00040 0.00073 0.00000 0.00071 1.77516 A7 1.77899 0.00013 0.00018 0.00000 0.00018 1.77918 A8 1.95332 0.00004 0.00044 0.00000 0.00043 1.95375 A9 2.02324 -0.00024 -0.00048 0.00000 -0.00047 2.02276 A10 2.11315 0.00015 0.00034 0.00000 0.00034 2.11349 A11 2.14673 0.00009 0.00016 0.00000 0.00016 2.14688 A12 1.93228 -0.00011 0.00013 0.00000 0.00012 1.93240 A13 2.13227 0.00042 0.00349 0.00000 0.00350 2.13577 A14 2.21856 -0.00031 -0.00365 0.00000 -0.00364 2.21491 A15 1.96911 0.00080 -0.00161 0.00000 -0.00160 1.96751 A16 1.86981 0.00005 0.00775 0.00000 0.00775 1.87756 A17 1.89606 -0.00058 -0.01036 0.00000 -0.01037 1.88569 A18 1.93297 -0.00044 0.00040 0.00000 0.00040 1.93337 A19 1.90325 0.00003 0.00242 0.00000 0.00244 1.90569 A20 1.89073 0.00012 0.00126 0.00000 0.00125 1.89198 A21 1.91671 0.00006 -0.00189 0.00000 -0.00188 1.91483 A22 1.92437 -0.00007 0.00227 0.00000 0.00227 1.92664 A23 1.86316 0.00067 0.00119 0.00000 0.00120 1.86436 A24 1.90291 0.00002 0.00099 0.00000 0.00099 1.90390 A25 1.93089 -0.00031 -0.00403 0.00000 -0.00403 1.92686 A26 1.92570 -0.00036 0.00142 0.00000 0.00143 1.92712 A27 1.93819 0.00023 0.00087 0.00000 0.00087 1.93907 A28 1.91731 0.00034 0.00543 0.00000 0.00543 1.92275 A29 1.88105 -0.00028 -0.00067 0.00000 -0.00067 1.88037 A30 1.92769 -0.00039 -0.00328 0.00000 -0.00327 1.92442 A31 1.90654 0.00006 -0.00085 0.00000 -0.00085 1.90569 A32 1.89184 0.00004 -0.00155 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2.11102 0.00003 0.00021 0.00000 0.00021 2.11123 A52 2.09704 -0.00001 -0.00002 0.00000 -0.00002 2.09702 A53 2.07506 -0.00002 -0.00018 0.00000 -0.00018 2.07488 A54 2.09195 0.00006 0.00035 0.00000 0.00035 2.09230 A55 2.10020 -0.00002 0.00003 0.00000 0.00003 2.10022 A56 2.09102 -0.00004 -0.00038 0.00000 -0.00038 2.09064 A57 2.09590 0.00023 0.00050 0.00000 0.00050 2.09640 A58 2.09769 -0.00012 0.00018 0.00000 0.00018 2.09786 A59 2.08960 -0.00011 -0.00068 0.00000 -0.00068 2.08892 A60 2.09230 0.00003 0.00038 0.00000 0.00038 2.09268 A61 2.09048 -0.00001 -0.00016 0.00000 -0.00016 2.09032 A62 2.10041 -0.00001 -0.00022 0.00000 -0.00022 2.10019 A63 2.11030 0.00010 0.00019 0.00000 0.00019 2.11049 A64 2.07985 -0.00001 0.00039 0.00000 0.00039 2.08024 A65 2.09303 -0.00009 -0.00059 0.00000 -0.00059 2.09244 A66 2.10515 0.00179 -0.00016 0.00000 -0.00016 2.10499 A67 2.13658 -0.00203 -0.00035 0.00000 -0.00035 2.13623 A68 2.04131 0.00024 0.00043 0.00000 0.00043 2.04174 A69 2.09292 -0.00030 -0.00025 0.00000 -0.00025 2.09267 A70 2.08896 0.00029 0.00037 0.00000 0.00037 2.08934 A71 2.10130 0.00000 -0.00013 0.00000 -0.00013 2.10118 A72 2.07006 -0.00019 -0.00049 0.00000 -0.00049 2.06956 A73 2.07519 -0.00006 -0.00025 0.00000 -0.00025 2.07494 A74 2.13794 0.00025 0.00075 0.00000 0.00075 2.13868 A75 2.06276 -0.00013 -0.00064 0.00000 -0.00063 2.06212 A76 2.09968 0.00017 0.00097 0.00000 0.00097 2.10065 A77 2.12074 -0.00004 -0.00033 0.00000 -0.00033 2.12040 A78 2.07928 -0.00011 0.00082 0.00000 0.00082 2.08010 A79 2.12083 0.00001 -0.00050 0.00000 -0.00050 2.12033 A80 2.08307 0.00010 -0.00032 0.00000 -0.00032 2.08275 A81 2.07711 -0.00093 0.00098 0.00000 0.00098 2.07810 A82 2.05366 0.00088 0.00017 0.00000 0.00017 2.05383 A83 2.15213 0.00005 -0.00110 0.00000 -0.00110 2.15103 A84 3.14821 -0.00061 -0.00451 0.00000 -0.00451 3.14371 A85 3.15704 -0.00101 -0.00709 0.00000 -0.00709 3.14995 D1 -0.00157 0.00004 0.00089 0.00000 0.00090 -0.00068 D2 -3.12641 -0.00015 -0.01008 0.00000 -0.01010 -3.13651 D3 0.00609 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0.00120 0.00000 0.00120 3.12831 D22 -0.00240 0.00004 0.00024 0.00000 0.00023 -0.00217 D23 -3.13092 -0.00013 -0.00168 0.00000 -0.00168 -3.13260 D24 0.00562 0.00015 0.00033 0.00000 0.00033 0.00596 D25 3.13380 0.00007 -0.00140 0.00000 -0.00139 3.13241 D26 -0.00344 0.00000 -0.00064 0.00000 -0.00064 -0.00408 D27 3.12138 0.00019 0.01036 0.00000 0.01034 3.13172 D28 0.00837 -0.00006 -0.00007 0.00000 -0.00007 0.00830 D29 -3.13795 -0.00009 -0.00221 0.00000 -0.00221 -3.14016 D30 1.28898 -0.00015 -0.08868 0.00000 -0.08868 1.20030 D31 -2.88399 -0.00018 -0.08643 0.00000 -0.08643 -2.97042 D32 -0.76326 -0.00081 -0.08658 0.00000 -0.08658 -0.84984 D33 -2.89842 0.00016 -0.07954 0.00000 -0.07954 -2.97796 D34 -0.78821 0.00012 -0.07730 0.00000 -0.07730 -0.86550 D35 1.33252 -0.00051 -0.07744 0.00000 -0.07744 1.25508 D36 -0.81940 0.00005 -0.07622 0.00000 -0.07623 -0.89563 D37 1.29081 0.00001 -0.07398 0.00000 -0.07398 1.21683 D38 -2.87165 -0.00062 -0.07412 0.00000 -0.07413 -2.94577 D39 -0.97887 -0.00019 -0.01552 0.00000 -0.01552 -0.99439 D40 1.15878 -0.00029 -0.01534 0.00000 -0.01534 1.14344 D41 -3.06648 -0.00022 -0.01457 0.00000 -0.01457 -3.08106 D42 -3.08439 -0.00023 -0.01524 0.00000 -0.01523 -3.09962 D43 -0.94674 -0.00033 -0.01505 0.00000 -0.01505 -0.96179 D44 1.11118 -0.00026 -0.01428 0.00000 -0.01428 1.09690 D45 1.07491 0.00037 -0.01178 0.00000 -0.01177 1.06314 D46 -3.07063 0.00027 -0.01159 0.00000 -0.01159 -3.08222 D47 -1.01270 0.00034 -0.01082 0.00000 -0.01082 -1.02353 D48 0.03293 -0.00001 -0.01481 0.00000 -0.01482 0.01811 D49 -3.08937 -0.00002 -0.01043 0.00000 -0.01043 -3.09980 D50 2.11774 0.00029 -0.01861 0.00000 -0.01861 2.09913 D51 -1.00456 0.00027 -0.01423 0.00000 -0.01423 -1.01878 D52 -2.05821 -0.00013 -0.01908 0.00000 -0.01908 -2.07729 D53 1.10267 -0.00014 -0.01469 0.00000 -0.01469 1.08798 D54 1.01980 0.00018 -0.00173 0.00000 -0.00173 1.01807 D55 3.11605 0.00020 -0.00191 0.00000 -0.00191 3.11414 D56 -1.07229 0.00015 -0.00193 0.00000 -0.00193 -1.07422 D57 -1.11182 -0.00013 -0.00697 0.00000 -0.00697 -1.11879 D58 0.98443 -0.00012 -0.00714 0.00000 -0.00714 0.97728 D59 3.07927 -0.00017 -0.00716 0.00000 -0.00716 3.07211 D60 3.09214 0.00002 -0.00257 0.00000 -0.00257 3.08957 D61 -1.09480 0.00003 -0.00274 0.00000 -0.00274 -1.09754 D62 1.00004 -0.00002 -0.00276 0.00000 -0.00276 0.99728 D63 2.21088 0.00005 0.02873 0.00000 0.02873 2.23961 D64 -0.91243 -0.00015 0.01675 0.00000 0.01675 -0.89568 D65 -1.92845 0.00031 0.03130 0.00000 0.03131 -1.89714 D66 1.23143 0.00011 0.01932 0.00000 0.01932 1.25075 D67 0.15967 0.00018 0.02738 0.00000 0.02738 0.18705 D68 -2.96364 -0.00002 0.01540 0.00000 0.01540 -2.94824 D69 -0.00944 0.00009 0.00074 0.00000 0.00074 -0.00870 D70 3.13725 0.00013 0.00304 0.00000 0.00304 3.14030 D71 3.11201 0.00004 0.00234 0.00000 0.00234 3.11435 D72 -0.02448 0.00007 0.00464 0.00000 0.00464 -0.01984 D73 3.01117 0.00002 -0.00065 0.00000 -0.00065 3.01052 D74 -0.12770 -0.00003 -0.00286 0.00000 -0.00286 -0.13056 D75 -0.13578 -0.00001 -0.00307 0.00000 -0.00307 -0.13885 D76 3.00854 -0.00007 -0.00528 0.00000 -0.00528 3.00326 D77 3.14012 -0.00004 -0.00232 0.00000 -0.00232 3.13781 D78 -0.01302 -0.00002 -0.00209 0.00000 -0.00209 -0.01511 D79 -0.00415 0.00002 -0.00014 0.00000 -0.00014 -0.00429 D80 3.12588 0.00003 0.00008 0.00000 0.00008 3.12597 D81 3.14087 0.00005 0.00284 0.00000 0.00284 -3.13947 D82 -0.00505 0.00001 0.00160 0.00000 0.00160 -0.00345 D83 0.00193 0.00000 0.00070 0.00000 0.00070 0.00263 D84 3.13920 -0.00004 -0.00055 0.00000 -0.00055 3.13865 D85 0.00373 -0.00004 -0.00062 0.00000 -0.00062 0.00311 D86 3.13937 0.00001 -0.00008 0.00000 -0.00008 3.13929 D87 -3.12644 -0.00006 -0.00085 0.00000 -0.00085 -3.12729 D88 0.00919 -0.00001 -0.00031 0.00000 -0.00031 0.00888 D89 3.13884 0.00007 0.00092 0.00000 0.00092 3.13976 D90 -0.00106 0.00005 0.00085 0.00000 0.00085 -0.00021 D91 0.00318 0.00003 0.00038 0.00000 0.00038 0.00356 D92 -3.13673 0.00000 0.00031 0.00000 0.00031 -3.13641 D93 -3.14102 -0.00006 -0.00038 0.00000 -0.00038 -3.14140 D94 0.00159 -0.00001 0.00019 0.00000 0.00019 0.00178 D95 -0.00113 -0.00003 -0.00031 0.00000 -0.00031 -0.00143 D96 3.14149 0.00001 0.00026 0.00000 0.00026 -3.14143 D97 0.00067 0.00001 -0.00047 0.00000 -0.00047 0.00020 D98 -3.13657 0.00005 0.00078 0.00000 0.00078 -3.13579 D99 3.14123 -0.00004 -0.00104 0.00000 -0.00104 3.14019 D100 0.00399 0.00001 0.00021 0.00000 0.00021 0.00420 D101 -3.13101 0.00007 0.00620 0.00000 0.00620 -3.12481 D102 0.00935 0.00004 0.00536 0.00000 0.00536 0.01470 D103 -0.00769 0.00005 0.00203 0.00000 0.00203 -0.00566 D104 3.13266 0.00003 0.00119 0.00000 0.00119 3.13386 D105 0.01445 -0.00009 -0.00841 0.00000 -0.00841 0.00604 D106 3.12995 -0.00001 -0.00564 0.00000 -0.00564 3.12431 D107 -3.10851 -0.00013 -0.00417 0.00000 -0.00417 -3.11268 D108 0.00699 -0.00004 -0.00139 0.00000 -0.00139 0.00559 D109 -3.14023 -0.00003 -0.00073 0.00000 -0.00073 -3.14096 D110 0.00202 -0.00002 -0.00071 0.00000 -0.00071 0.00132 D111 0.00261 -0.00000 0.00011 0.00000 0.00011 0.00272 D112 -3.13833 0.00000 0.00014 0.00000 0.00014 -3.13819 D113 -3.13611 -0.00002 -0.00135 0.00000 -0.00135 -3.13746 D114 0.00004 0.00001 0.00010 0.00000 0.00010 0.00014 D115 0.00482 -0.00003 -0.00138 0.00000 -0.00138 0.00345 D116 3.14097 0.00000 0.00007 0.00000 0.00007 3.14105 D117 -0.00560 0.00004 0.00201 0.00000 0.00201 -0.00359 D118 3.13145 0.00004 0.00231 0.00000 0.00231 3.13376 D119 3.14150 0.00001 0.00054 0.00000 0.00054 -3.14114 D120 -0.00463 0.00001 0.00084 0.00000 0.00084 -0.00379 D121 3.11553 0.00005 0.00210 0.00000 0.00210 3.11763 D122 -0.00030 -0.00000 -0.00065 0.00000 -0.00065 -0.00095 D123 -0.02162 0.00005 0.00181 0.00000 0.00181 -0.01981 D124 -3.13745 -0.00000 -0.00094 0.00000 -0.00094 -3.13839 Item Value Threshold Converged? Maximum Force 0.002026 0.000002 NO RMS Force 0.000316 0.000001 NO Maximum Displacement 0.640424 0.000006 NO RMS Displacement 0.085900 0.000004 NO Predicted change in Energy=-2.216100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874995 8.164171 6.752824 2 9 0 -1.825011 10.920318 2.966023 3 9 0 2.410050 9.345479 -0.041968 4 8 0 1.180590 8.345652 4.479860 5 7 0 1.075218 11.295404 4.956465 6 7 0 2.351988 11.070663 5.362612 7 7 0 2.221414 12.978708 4.127507 8 7 0 -0.469670 7.298527 6.523339 9 7 0 3.547905 3.922942 12.063620 10 6 0 2.988292 12.110036 4.838109 11 6 0 1.022961 12.426565 4.222384 12 6 0 0.018533 10.341719 5.209397 13 6 0 0.045718 9.142547 4.226430 14 6 0 -1.261622 8.302609 4.407900 15 6 0 -1.255849 7.073126 3.500803 16 6 0 -1.416075 7.889590 5.841728 17 6 0 -2.139462 7.433161 8.115721 18 6 0 -0.856594 7.034802 7.820213 19 6 0 2.797999 4.459730 11.344827 20 6 0 0.077463 6.376026 8.734444 21 6 0 -0.219589 6.231216 10.099276 22 6 0 0.665343 5.603660 10.957598 23 6 0 1.882591 5.104481 10.465474 24 6 0 2.192309 5.246188 9.104179 25 6 0 1.297534 5.874545 8.254412 26 6 0 0.165017 9.634648 2.793684 27 6 0 1.248691 9.255465 1.999965 28 6 0 1.353314 9.729180 0.700890 29 6 0 0.414070 10.581199 0.139787 30 6 0 -0.667832 10.971494 0.921779 31 6 0 -0.769827 10.496447 2.218930 32 1 0 4.050756 12.247249 4.986156 33 1 0 0.099934 12.800983 3.800252 34 1 0 1.012723 7.889159 5.323910 35 1 0 -2.108616 8.942317 4.141304 36 1 0 -2.687779 7.324106 9.040309 37 1 0 -1.149530 6.622791 10.499370 38 1 0 0.426436 5.499280 12.010520 39 1 0 3.132023 4.860997 8.722672 40 1 0 1.534739 5.979149 7.201307 41 1 0 2.004235 8.593834 2.404112 42 1 0 0.531135 10.930505 -0.879427 43 1 0 -1.429777 11.641412 0.540167 44 1 0 -0.931176 10.876281 5.141988 45 1 0 0.134215 9.971437 6.230933 46 1 0 -0.386561 6.447297 3.716108 47 1 0 -2.158161 6.476815 3.652640 48 1 0 -1.214431 7.369097 2.449426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799861 0.000000 3 F 8.688865 5.428063 0.000000 4 O 4.652641 4.237245 4.791467 0.000000 5 N 5.351234 3.537496 5.528862 2.989865 0.000000 6 N 6.140174 4.818046 5.673545 3.094691 1.358531 7 N 7.486350 4.686104 5.533574 4.761583 2.198739 8 N 2.566631 5.254409 7.455606 2.827656 4.562543 9 N 9.351269 12.672717 13.313297 9.092741 10.534658 10 C 7.322166 5.299813 5.638464 4.191267 2.082663 11 C 6.305965 3.458059 5.440754 4.092065 1.349493 12 C 3.936545 2.960770 5.855653 2.422165 1.445708 13 C 3.983773 2.872059 4.883694 1.409682 2.495519 14 C 2.849702 3.041187 5.862600 2.443651 3.836478 15 C 3.793106 3.925662 5.581544 2.917896 5.037902 16 C 1.741821 4.197883 7.167755 2.967380 4.311589 17 C 1.712564 6.227241 9.534301 5.007481 5.935654 18 C 2.547301 6.292712 8.821796 4.126306 5.485041 19 C 8.184880 11.546245 12.396780 8.052588 9.513443 20 C 3.980112 7.585821 9.554267 4.816409 6.282429 21 C 4.688949 8.686101 10.929705 6.165158 7.332872 22 C 6.063855 9.916349 11.748858 7.053019 8.281156 23 C 6.766100 10.188819 11.343307 6.842921 8.326377 24 C 6.302466 9.274242 10.025148 5.658142 7.419193 25 C 4.990707 7.948407 9.061732 4.513013 6.349141 26 C 5.203726 2.375471 3.628321 2.352889 2.874751 27 C 6.386343 3.626659 2.350818 2.642400 3.596156 28 C 7.546771 4.080611 1.347499 4.027977 4.543161 29 C 7.771244 3.621616 2.354564 4.941808 4.914020 30 C 6.837668 2.349599 3.611937 4.792875 4.407020 31 C 5.516107 1.360599 4.067923 3.679926 3.396560 32 H 8.231565 6.353450 6.032761 4.869974 3.124215 33 H 6.250432 2.817490 5.660370 4.634615 2.134192 34 H 4.151117 4.774965 5.732891 0.974159 3.426576 35 H 2.830703 2.318233 6.170952 3.359987 4.042067 36 H 2.444044 7.111544 10.609503 6.066756 6.827088 37 H 4.403374 8.699215 11.454407 6.680734 7.583312 38 H 6.756069 10.782374 12.805875 8.085878 9.152904 39 H 7.132709 9.717334 9.871714 5.826866 7.734104 40 H 4.941782 7.323981 8.035134 3.623814 5.789045 41 H 6.550022 4.515684 2.590939 2.246935 3.830935 42 H 8.803725 4.509880 2.596914 5.985417 5.872547 43 H 7.264776 2.561439 4.511592 5.761704 5.089048 44 H 3.705235 2.352807 6.354568 3.361853 2.058081 45 H 3.548792 3.924103 6.702278 2.608512 2.064617 46 H 4.285044 4.758118 5.508505 2.577409 5.213389 47 H 3.601688 4.508564 6.538189 3.914602 5.947562 48 H 4.680689 3.640172 4.821825 3.288229 5.190724 6 7 8 9 10 6 N 0.000000 7 N 2.276657 0.000000 8 N 4.851603 6.726545 0.000000 9 N 9.870341 12.113974 7.630870 0.000000 10 C 1.326756 1.359282 6.160205 10.933878 0.000000 11 C 2.214702 1.322934 5.815421 11.839422 2.083707 12 C 2.449459 3.602344 3.350494 10.031826 3.476243 13 C 3.213631 4.411300 2.990289 10.046449 4.223610 14 C 4.650998 5.837471 2.471933 10.046047 5.722180 15 C 5.697643 6.881862 3.131232 10.311234 6.720981 16 C 4.954501 6.486062 1.307529 8.893105 6.182060 17 C 6.401887 8.104084 2.311279 7.762324 7.675270 18 C 5.711653 7.644621 1.378819 6.862199 7.030938 19 C 8.926940 11.180123 6.479443 1.169257 10.044938 20 C 6.211468 8.331615 2.457508 5.398610 7.518858 21 C 7.243565 9.335372 3.740189 4.835368 8.516507 22 C 8.002297 10.171668 4.880930 3.515290 9.229148 23 C 7.864787 10.113757 5.087966 2.592947 9.053597 24 C 6.924545 9.195650 4.237801 3.513817 8.120674 25 C 6.039373 8.267650 2.854356 4.835595 7.308293 26 C 3.666657 4.146153 4.446416 11.401720 4.275289 27 C 3.977387 4.397177 5.219510 11.618921 4.385185 28 C 4.952634 4.801534 6.567515 12.947596 5.045612 29 C 5.592228 4.991638 7.232336 14.011820 5.571193 30 C 5.371233 4.759553 6.701300 13.841789 5.477331 31 C 4.467460 4.330336 5.370729 12.600464 4.856668 32 H 2.100449 2.149140 6.876557 10.937890 1.081469 33 H 3.241408 2.153917 6.165766 12.609177 3.145976 34 H 3.452115 5.366174 1.996238 8.220810 4.685582 35 H 5.091016 5.919612 3.326001 10.952326 6.041395 36 H 7.277458 8.956022 3.354966 7.719590 8.531201 37 H 7.643984 9.610494 4.089945 5.639322 8.904006 38 H 8.884973 11.013886 5.843753 3.497318 10.085073 39 H 7.103409 9.372406 4.873481 3.494973 8.225513 40 H 5.474688 7.675519 2.493602 5.650036 6.729435 41 H 3.874060 4.716395 4.976551 10.840029 4.388210 42 H 6.503706 5.667588 8.306252 15.024290 6.333966 43 H 6.154956 5.290422 7.455254 14.735741 6.181525 44 H 3.296305 3.922779 3.862829 10.785178 4.120282 45 H 2.623127 4.221905 2.755835 9.069608 3.828749 46 H 5.620156 7.044865 2.934629 9.567306 6.686938 47 H 6.660998 7.853712 3.430325 10.479792 7.721690 48 H 5.908265 6.788867 4.142031 11.268920 6.770908 11 12 13 14 15 11 C 0.000000 12 C 2.515880 0.000000 13 C 3.426339 1.550799 0.000000 14 C 4.718130 2.537551 1.564470 0.000000 15 C 5.862847 3.902185 2.550121 1.527904 0.000000 16 C 5.399567 2.910478 2.513151 1.500101 2.484395 17 C 7.077646 4.643638 4.777405 3.908258 4.712523 18 C 6.748941 4.303244 4.262867 3.662685 4.337993 19 C 10.832840 8.942413 8.954072 8.908939 9.208271 20 C 7.606686 5.306237 5.289314 4.921773 5.445611 21 C 8.629260 6.392484 6.560225 6.145588 6.732198 22 C 9.593906 7.477258 7.629959 7.341393 7.839267 23 C 9.660645 7.650473 7.655440 7.537128 7.888728 24 C 8.761114 6.771932 6.601659 6.582278 6.828274 25 C 7.698156 5.555503 5.335871 5.219236 5.527492 26 C 3.251469 2.521324 1.519591 2.532849 3.013349 27 C 3.878915 3.604676 2.533188 3.606627 3.645249 28 C 4.448139 4.741674 3.805703 4.755515 4.658526 29 C 4.521474 5.090653 4.348109 5.120226 5.137279 30 C 3.983718 4.387639 3.843815 4.430414 4.711093 31 C 3.309574 3.096505 2.555037 3.137894 3.687620 32 H 3.127786 4.465389 5.124128 6.641982 7.558961 33 H 1.081833 2.835541 3.683574 4.739033 5.893739 34 H 4.669210 2.648882 1.926277 2.486495 3.022590 35 H 4.685439 2.761144 2.165293 1.094395 2.152052 36 H 7.938330 5.577276 5.826849 4.944755 5.727088 37 H 8.820662 6.571044 6.864953 6.319839 7.013848 38 H 10.440220 8.358880 8.602930 8.276957 8.816029 39 H 9.051992 7.216318 6.933480 7.054507 7.170416 40 H 7.120750 5.029772 4.590661 4.584891 4.762132 41 H 4.354176 3.855871 2.730882 3.842630 3.760776 42 H 5.339341 6.138664 5.431592 6.170546 6.104023 43 H 4.493453 5.058509 4.691476 5.112264 5.446545 44 H 2.658515 1.091901 2.190526 2.696640 4.154864 45 H 3.294206 1.092716 2.170927 2.838450 4.217357 46 H 6.163986 4.190530 2.776989 2.164831 1.092557 47 H 6.770796 4.700955 3.506058 2.169729 1.092157 48 H 5.807520 4.239590 2.809064 2.170091 1.093027 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226676 1.375415 0.000000 19 C 7.733464 6.606583 5.692974 0.000000 20 C 3.590172 2.532807 1.463648 4.229374 0.000000 21 C 4.723187 3.010826 2.499130 3.714216 1.404270 22 C 5.977449 4.392068 3.769302 2.450867 2.425812 23 C 6.325903 5.207783 4.269271 1.423706 2.805669 24 C 5.536388 4.952185 3.760787 2.450690 2.426069 25 C 4.152725 3.776435 2.484953 3.715342 1.403740 26 C 3.851708 6.203325 5.750555 10.336074 6.776349 27 C 4.870907 7.225154 6.575626 10.617245 7.417287 28 C 6.122240 8.511810 7.926420 11.964431 8.798263 29 C 6.565541 8.946854 8.554559 12.988781 9.574180 30 C 5.853537 8.150969 7.944908 12.769299 9.094587 31 C 4.509768 6.784671 6.585202 11.508838 7.755494 32 H 7.043255 8.443247 7.699582 10.131513 8.019225 33 H 5.530614 7.242353 7.093932 11.566187 8.101038 34 H 2.483383 4.235376 3.233543 7.155392 3.846560 35 H 2.116434 4.251411 4.329036 9.800980 5.697520 36 H 3.488255 1.080466 2.219362 6.603728 2.939213 37 H 4.834197 2.705263 2.726435 4.580024 2.163647 38 H 6.867490 5.049078 4.643561 2.673598 3.409273 39 H 6.177168 5.896862 4.631299 2.673628 3.409661 40 H 3.769023 4.055867 2.686246 4.590558 2.152132 41 H 4.900172 7.151214 6.320528 9.882169 6.978841 42 H 7.629725 10.013800 9.632550 14.015776 10.647798 43 H 6.494837 8.694944 8.634146 13.645195 9.856077 44 H 3.105654 4.707241 4.683526 9.672337 5.845972 45 H 2.624684 3.894211 3.483007 7.976627 4.381525 46 H 2.767375 4.837477 4.172502 8.502306 5.040248 47 H 2.709009 4.564432 4.401601 9.370267 5.552739 48 H 3.437919 5.741662 5.393066 10.182936 6.492814 21 22 23 24 25 21 C 0.000000 22 C 1.383346 0.000000 23 C 2.413046 1.404656 0.000000 24 C 2.788862 2.427875 1.403258 0.000000 25 C 2.415035 2.789311 2.413314 1.384759 0.000000 26 C 8.068639 9.118589 9.073524 7.949266 6.726107 27 C 8.769308 9.690983 9.449727 8.211855 7.109931 28 C 10.150834 11.076699 10.817351 9.561192 8.480390 29 C 10.886473 11.910670 11.780103 10.582287 9.422327 30 C 10.339129 11.458998 11.489500 10.388031 9.143799 31 C 8.977461 10.117479 10.203632 9.151291 7.878008 32 H 8.976218 9.552822 9.259752 8.332274 7.672880 33 H 9.107229 10.166058 10.336305 9.464914 8.321618 34 H 5.203026 6.089550 5.911581 4.761003 3.567580 35 H 6.812923 8.081048 8.405585 7.535878 6.158794 36 H 2.899617 4.228399 5.276941 5.304440 4.312955 37 H 1.085448 2.131282 3.391190 3.874207 3.404090 38 H 2.146144 1.084720 2.159495 3.410159 3.874014 39 H 3.873737 3.410419 2.158177 1.084888 2.147533 40 H 3.396973 3.873830 3.397180 2.142557 1.084545 41 H 8.351221 9.159470 8.784984 7.492196 6.489990 42 H 11.965735 12.981080 12.824811 11.607900 10.467908 43 H 11.050400 12.221573 12.337544 11.285420 10.010223 44 H 6.830643 8.010663 8.340891 7.559964 6.298547 45 H 5.392448 6.457626 6.683967 5.900785 4.715114 46 H 6.389006 7.365962 7.246113 6.092991 4.874467 47 H 6.736282 7.880164 8.039010 7.082394 5.786265 48 H 7.797736 8.890405 8.886904 7.771638 6.499348 26 27 28 29 30 26 C 0.000000 27 C 1.395751 0.000000 28 C 2.408479 1.386704 0.000000 29 C 2.828632 2.431959 1.386706 0.000000 30 C 2.446390 2.789319 2.382681 1.390811 0.000000 31 C 1.395340 2.379579 2.720454 2.394083 1.385161 32 H 5.170259 5.071457 5.655119 6.283988 6.357026 33 H 3.323114 4.139006 4.540151 4.292450 3.496012 34 H 3.188633 3.601539 4.987383 5.872018 5.630613 35 H 2.732181 3.994360 4.943740 5.006198 4.069245 36 H 7.245507 8.294118 9.573960 9.972433 9.126562 37 H 8.377166 9.215331 10.579419 11.199769 10.529649 38 H 10.105428 10.723630 12.110280 12.912798 12.413811 39 H 8.169686 8.249429 9.550497 10.666485 10.612775 40 H 5.887780 6.153863 7.506735 8.502931 8.319092 41 H 2.148903 1.082561 2.147947 3.406672 3.871760 42 H 3.912164 3.407571 2.148618 1.083750 2.164150 43 H 3.413036 3.872718 3.380541 2.164285 1.083964 44 H 2.873642 4.153453 5.124264 5.188331 4.229489 45 H 3.453846 4.433482 5.668004 6.127985 5.461731 46 H 3.363676 3.674916 4.784293 5.524512 5.325011 47 H 4.013337 4.696687 5.623270 5.983517 5.466335 48 H 2.674717 3.134864 3.901370 4.278323 3.950916 31 32 33 34 35 31 C 0.000000 32 H 5.827596 0.000000 33 H 2.927106 4.161969 0.000000 34 H 4.429033 5.323220 5.223096 0.000000 35 H 2.811263 7.040896 4.459071 3.500065 0.000000 36 H 7.763601 9.278003 8.076244 5.274904 5.191752 37 H 9.149595 9.437851 9.198337 5.750166 6.835573 38 H 11.057936 10.392905 10.992269 7.125027 8.955755 39 H 9.448883 8.328406 9.821770 5.021233 8.069102 40 H 7.109225 7.108186 7.756498 2.728600 5.605178 41 H 3.368924 4.919618 4.824486 3.163050 4.478261 42 H 3.388321 6.966104 5.058064 6.925540 6.010733 43 H 2.136522 7.083086 3.783223 6.552054 4.551278 44 H 2.952046 5.169476 2.562795 3.568576 2.475470 45 H 4.145974 4.697668 3.730377 2.435230 3.233563 46 H 4.334057 7.412304 6.372839 2.573323 3.061273 47 H 4.487809 8.580607 6.716835 3.852579 2.513950 48 H 3.167194 7.612724 5.749579 3.673328 2.477305 36 37 38 39 40 36 H 0.000000 37 H 2.233140 0.000000 38 H 4.674449 2.455507 0.000000 39 H 6.327551 4.959060 4.305526 0.000000 40 H 4.797967 4.300790 4.958542 2.473082 0.000000 41 H 8.225953 8.908673 10.215125 7.424970 5.483620 42 H 11.034884 12.282429 13.987848 11.653491 9.530026 43 H 9.616346 11.155754 13.143071 11.564491 9.231488 44 H 5.558823 6.844078 8.827909 8.094105 5.856913 45 H 4.781695 5.575033 7.313631 6.427458 4.340674 46 H 5.866133 6.828292 8.387906 6.321588 4.007140 47 H 5.479541 6.922164 8.802833 7.503476 5.145699 48 H 6.753704 8.084726 9.879432 8.033421 5.663062 41 42 43 44 45 41 H 0.000000 42 H 4.290884 0.000000 43 H 4.955246 2.523056 0.000000 44 H 4.617593 6.196670 4.691565 0.000000 45 H 4.476530 7.185720 6.133491 1.771893 0.000000 46 H 3.470571 6.485388 6.176871 4.684618 4.360633 47 H 4.833853 6.899804 6.073804 4.804055 4.910699 48 H 3.444103 5.178020 4.684476 4.430627 4.784435 46 47 48 46 H 0.000000 47 H 1.772982 0.000000 48 H 1.771883 1.770457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2412119 0.0697207 0.0647529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.5638389475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.013273 -0.002452 -0.000959 Rot= 1.000000 -0.000178 -0.000316 -0.000638 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2347 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2025 61. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28949369 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000063111 -0.000118754 0.000044539 2 9 0.000381487 0.000008878 0.000080890 3 9 0.000391704 -0.000156686 -0.000244332 4 8 0.000354825 -0.000332565 0.000074915 5 7 -0.000121885 0.000862256 0.000361563 6 7 0.000137217 -0.000188557 -0.000324981 7 7 0.000307176 0.000159369 -0.000007075 8 7 0.000004774 0.000091687 0.000002798 9 7 0.000178652 0.000209835 0.000225206 10 6 0.000071800 0.000047964 0.000139145 11 6 -0.000296804 -0.000547703 -0.000142551 12 6 -0.000243260 -0.000263769 -0.000025649 13 6 -0.000236263 0.000067898 -0.000256359 14 6 -0.000029596 0.000025972 -0.000063197 15 6 0.000010625 0.000032327 0.000022187 16 6 0.000266431 0.000045347 0.000034833 17 6 -0.000034841 0.000037914 -0.000120089 18 6 0.000000701 -0.000051936 0.000082422 19 6 -0.000261818 -0.000445938 -0.000416200 20 6 0.000000226 0.000015299 -0.000051708 21 6 -0.000091979 0.000031759 0.000006406 22 6 0.000083145 -0.000011481 0.000112310 23 6 -0.000032634 0.000245984 0.000159395 24 6 0.000207715 -0.000043935 -0.000022369 25 6 -0.000084438 0.000018236 0.000019600 26 6 -0.000163134 0.000031936 -0.000006844 27 6 0.000108875 0.000024374 -0.000110928 28 6 -0.000523895 0.000205454 0.000346324 29 6 0.000130797 -0.000014537 -0.000075113 30 6 -0.000005735 -0.000006784 0.000002917 31 6 -0.000211718 -0.000031273 0.000093215 32 1 0.000025098 0.000016568 -0.000015815 33 1 -0.000090525 -0.000059349 -0.000012235 34 1 -0.000054053 -0.000028087 0.000192779 35 1 0.000046333 0.000034917 0.000049243 36 1 0.000002734 0.000027158 0.000000109 37 1 0.000022032 -0.000043435 -0.000009261 38 1 -0.000015320 0.000025355 -0.000035526 39 1 -0.000039468 0.000017449 -0.000011681 40 1 0.000021382 -0.000034161 0.000007965 41 1 0.000001535 0.000024444 -0.000077604 42 1 -0.000043434 0.000020947 0.000003019 43 1 0.000026886 -0.000000251 -0.000018707 44 1 -0.000014337 -0.000009501 0.000058696 45 1 -0.000032369 0.000061327 -0.000063879 46 1 -0.000041524 -0.000042363 -0.000007465 47 1 -0.000031160 0.000013559 -0.000010881 48 1 -0.000018851 0.000026850 0.000009971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862256 RMS 0.000167329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543768 RMS 0.000109826 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.28D-04 DEPred=-2.22D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 2.7189D-01 9.8489D-01 Trust test= 5.79D-01 RLast= 3.28D-01 DXMaxT set to 2.72D-01 ITU= 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00212 0.00362 0.00407 0.00547 0.00930 Eigenvalues --- 0.01060 0.01186 0.01374 0.01528 0.01634 Eigenvalues --- 0.01774 0.01805 0.01932 0.01993 0.02048 Eigenvalues --- 0.02097 0.02122 0.02133 0.02157 0.02168 Eigenvalues --- 0.02174 0.02181 0.02199 0.02208 0.02219 Eigenvalues --- 0.02230 0.02237 0.02244 0.02255 0.02257 Eigenvalues --- 0.02367 0.02417 0.02479 0.02506 0.02575 Eigenvalues --- 0.02987 0.04440 0.04642 0.04665 0.05086 Eigenvalues --- 0.05419 0.05602 0.05640 0.05939 0.06302 Eigenvalues --- 0.06821 0.07346 0.08102 0.09664 0.12800 Eigenvalues --- 0.13709 0.15844 0.15970 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16007 0.16019 0.16129 0.16201 0.16562 Eigenvalues --- 0.18364 0.18866 0.20440 0.21534 0.22049 Eigenvalues --- 0.22440 0.22876 0.23461 0.23534 0.23781 Eigenvalues --- 0.23821 0.24589 0.24742 0.24987 0.24997 Eigenvalues --- 0.25009 0.25050 0.25261 0.25769 0.27199 Eigenvalues --- 0.29220 0.29588 0.29795 0.30356 0.30980 Eigenvalues --- 0.33130 0.33385 0.34272 0.34476 0.34544 Eigenvalues --- 0.34554 0.34632 0.34824 0.35119 0.35243 Eigenvalues --- 0.35395 0.35423 0.35461 0.35488 0.35529 Eigenvalues --- 0.35729 0.35918 0.36056 0.36473 0.37293 Eigenvalues --- 0.37786 0.39424 0.41419 0.41658 0.42282 Eigenvalues --- 0.42977 0.43787 0.45077 0.45381 0.45977 Eigenvalues --- 0.46673 0.46832 0.46966 0.47189 0.47558 Eigenvalues --- 0.47975 0.48166 0.49056 0.50113 0.51488 Eigenvalues --- 0.53050 0.53490 0.54164 0.58221 0.60672 Eigenvalues --- 0.62821 0.67476 1.21955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.04079398D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08940 0.24026 0.45599 0.78228 -0.06530 RFO-DIIS coefs: -0.02705 -0.51494 -0.30844 -0.19036 0.53815 Iteration 1 RMS(Cart)= 0.02653722 RMS(Int)= 0.00021366 Iteration 2 RMS(Cart)= 0.00033320 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29156 0.00004 0.00083 -0.00004 0.00078 3.29235 R2 3.23628 -0.00015 -0.00063 0.00009 -0.00054 3.23573 R3 2.57116 -0.00025 -0.00070 -0.00007 -0.00077 2.57039 R4 2.54640 0.00049 0.00104 0.00005 0.00108 2.54749 R5 2.66391 0.00049 0.00081 0.00005 0.00086 2.66478 R6 1.84089 0.00019 0.00033 0.00001 0.00034 1.84124 R7 2.56725 0.00013 0.00045 0.00009 0.00053 2.56778 R8 2.55017 -0.00031 -0.00033 -0.00014 -0.00047 2.54970 R9 2.73199 0.00022 0.00133 -0.00019 0.00114 2.73313 R10 2.50721 0.00005 -0.00021 -0.00003 -0.00023 2.50697 R11 2.56867 0.00005 0.00003 0.00001 0.00005 2.56872 R12 2.49998 0.00038 0.00074 0.00006 0.00080 2.50078 R13 2.47087 0.00001 -0.00018 -0.00008 -0.00026 2.47061 R14 2.60559 0.00010 0.00033 -0.00002 0.00031 2.60590 R15 2.20958 0.00016 0.00016 -0.00003 0.00013 2.20970 R16 2.04368 0.00002 0.00003 0.00001 0.00005 2.04373 R17 2.04437 0.00006 -0.00002 0.00003 0.00000 2.04437 R18 2.93059 0.00005 0.00081 -0.00040 0.00040 2.93099 R19 2.06339 0.00000 -0.00005 0.00005 0.00000 2.06340 R20 2.06493 -0.00008 -0.00029 0.00001 -0.00028 2.06465 R21 2.95642 -0.00011 -0.00023 -0.00033 -0.00056 2.95586 R22 2.87161 0.00005 -0.00018 -0.00007 -0.00026 2.87135 R23 2.88732 -0.00003 -0.00014 0.00011 -0.00003 2.88729 R24 2.83478 0.00001 0.00010 0.00007 0.00017 2.83495 R25 2.06811 -0.00003 -0.00025 0.00011 -0.00013 2.06797 R26 2.06463 -0.00001 -0.00001 0.00004 0.00003 2.06466 R27 2.06388 0.00002 0.00009 -0.00001 0.00008 2.06396 R28 2.06552 -0.00000 0.00001 0.00001 0.00002 2.06555 R29 2.59916 -0.00001 -0.00007 0.00000 -0.00006 2.59909 R30 2.04178 -0.00000 -0.00001 0.00000 -0.00001 2.04178 R31 2.76589 -0.00003 -0.00009 -0.00003 -0.00012 2.76578 R32 2.69041 -0.00007 -0.00018 0.00004 -0.00014 2.69027 R33 2.65369 0.00004 0.00014 -0.00002 0.00012 2.65380 R34 2.65268 0.00000 -0.00002 -0.00000 -0.00002 2.65266 R35 2.61415 0.00004 0.00012 -0.00002 0.00011 2.61425 R36 2.05120 -0.00004 -0.00011 0.00002 -0.00009 2.05111 R37 2.65442 -0.00000 -0.00001 -0.00001 -0.00001 2.65440 R38 2.04982 -0.00003 -0.00011 0.00002 -0.00009 2.04974 R39 2.65177 0.00004 0.00010 -0.00001 0.00009 2.65186 R40 2.61682 0.00003 0.00007 -0.00001 0.00007 2.61688 R41 2.05014 -0.00004 -0.00013 0.00002 -0.00011 2.05003 R42 2.04949 -0.00001 -0.00004 0.00001 -0.00003 2.04947 R43 2.63759 0.00011 0.00012 -0.00001 0.00011 2.63769 R44 2.63681 -0.00020 0.00023 -0.00015 0.00009 2.63690 R45 2.62049 -0.00004 -0.00023 0.00005 -0.00018 2.62031 R46 2.04574 -0.00004 0.00011 -0.00012 -0.00001 2.04573 R47 2.62049 -0.00005 -0.00013 -0.00004 -0.00017 2.62033 R48 2.62825 0.00001 0.00008 0.00004 0.00012 2.62837 R49 2.04799 -0.00000 -0.00002 -0.00001 -0.00003 2.04796 R50 2.61758 0.00005 0.00015 -0.00003 0.00011 2.61769 R51 2.04840 -0.00001 -0.00006 0.00001 -0.00005 2.04835 A1 1.56004 0.00001 -0.00002 -0.00000 -0.00002 1.56002 A2 1.85661 -0.00009 -0.00100 0.00016 -0.00084 1.85577 A3 1.91525 0.00008 -0.00013 -0.00002 -0.00014 1.91511 A4 2.12409 0.00021 -0.00291 0.00009 -0.00278 2.12130 A5 2.23929 -0.00030 0.00240 0.00004 0.00247 2.24176 A6 1.77516 0.00003 0.00024 0.00006 0.00029 1.77546 A7 1.77918 -0.00002 -0.00000 0.00006 0.00006 1.77924 A8 1.95375 -0.00006 -0.00002 0.00009 0.00006 1.95381 A9 2.02276 -0.00006 -0.00010 -0.00010 -0.00020 2.02256 A10 2.11349 0.00005 0.00024 -0.00000 0.00023 2.11372 A11 2.14688 0.00001 -0.00014 0.00012 -0.00002 2.14687 A12 1.93240 -0.00002 -0.00003 -0.00001 -0.00005 1.93235 A13 2.13577 -0.00008 0.00090 0.00012 0.00102 2.13679 A14 2.21491 0.00010 -0.00088 -0.00014 -0.00102 2.21390 A15 1.96751 -0.00006 0.00071 -0.00040 0.00032 1.96783 A16 1.87756 -0.00009 0.00228 -0.00054 0.00174 1.87930 A17 1.88569 0.00013 -0.00275 0.00028 -0.00247 1.88322 A18 1.93337 0.00001 -0.00060 0.00009 -0.00050 1.93287 A19 1.90569 0.00005 0.00109 0.00024 0.00135 1.90704 A20 1.89198 -0.00004 -0.00087 0.00035 -0.00053 1.89145 A21 1.91483 0.00014 0.00111 0.00014 0.00126 1.91609 A22 1.92664 -0.00007 0.00008 0.00009 0.00017 1.92682 A23 1.86436 0.00014 0.00048 0.00069 0.00117 1.86553 A24 1.90390 -0.00007 -0.00093 0.00014 -0.00080 1.90310 A25 1.92686 -0.00021 -0.00110 -0.00055 -0.00164 1.92521 A26 1.92712 0.00008 0.00039 -0.00051 -0.00012 1.92700 A27 1.93907 0.00003 0.00079 -0.00026 0.00053 1.93960 A28 1.92275 0.00007 0.00177 0.00032 0.00209 1.92483 A29 1.88037 -0.00005 -0.00051 0.00011 -0.00040 1.87998 A30 1.92442 -0.00002 -0.00001 -0.00038 -0.00039 1.92403 A31 1.90569 -0.00001 -0.00075 -0.00004 -0.00079 1.90490 A32 1.89030 -0.00003 -0.00140 0.00028 -0.00112 1.88918 A33 1.92511 0.00008 0.00071 -0.00019 0.00053 1.92563 A34 1.93231 -0.00003 -0.00023 0.00004 -0.00019 1.93212 A35 1.93191 -0.00005 -0.00043 0.00020 -0.00023 1.93168 A36 1.89356 -0.00002 0.00003 -0.00004 -0.00001 1.89355 A37 1.89074 0.00001 0.00038 -0.00006 0.00032 1.89106 A38 1.88902 0.00001 -0.00047 0.00005 -0.00042 1.88860 A39 1.98760 0.00001 -0.00017 -0.00002 -0.00018 1.98742 A40 2.14456 -0.00030 -0.00283 0.00013 -0.00268 2.14188 A41 2.15101 0.00029 0.00296 -0.00010 0.00288 2.15389 A42 1.93183 0.00004 0.00024 -0.00001 0.00023 1.93206 A43 2.10149 -0.00004 -0.00002 0.00008 0.00006 2.10155 A44 2.24972 -0.00001 -0.00022 -0.00005 -0.00028 2.24944 A45 1.99152 -0.00001 -0.00003 -0.00006 -0.00009 1.99143 A46 2.08806 0.00009 0.00035 -0.00002 0.00034 2.08840 A47 2.20358 -0.00008 -0.00033 0.00008 -0.00026 2.20332 A48 2.11589 -0.00005 -0.00009 -0.00001 -0.00010 2.11579 A49 2.09655 0.00005 0.00010 0.00001 0.00012 2.09667 A50 2.07074 0.00000 -0.00001 -0.00000 -0.00002 2.07073 A51 2.11123 -0.00000 -0.00002 -0.00001 -0.00003 2.11120 A52 2.09702 0.00001 0.00010 0.00000 0.00010 2.09712 A53 2.07488 -0.00001 -0.00008 0.00001 -0.00007 2.07481 A54 2.09230 -0.00003 -0.00014 0.00004 -0.00010 2.09220 A55 2.10022 -0.00002 -0.00015 -0.00001 -0.00016 2.10006 A56 2.09064 0.00005 0.00030 -0.00003 0.00027 2.09091 A57 2.09640 0.00003 -0.00007 0.00003 -0.00004 2.09636 A58 2.09786 -0.00009 -0.00022 0.00001 -0.00020 2.09766 A59 2.08892 0.00006 0.00029 -0.00005 0.00025 2.08917 A60 2.09268 -0.00006 -0.00030 0.00003 -0.00027 2.09241 A61 2.09032 0.00005 0.00037 -0.00001 0.00036 2.09068 A62 2.10019 0.00000 -0.00007 -0.00002 -0.00009 2.10010 A63 2.11049 0.00003 0.00018 -0.00001 0.00017 2.11065 A64 2.08024 0.00002 0.00018 0.00004 0.00022 2.08046 A65 2.09244 -0.00005 -0.00036 -0.00003 -0.00039 2.09206 A66 2.10499 0.00042 0.00038 0.00069 0.00107 2.10606 A67 2.13623 -0.00039 -0.00039 -0.00075 -0.00114 2.13509 A68 2.04174 -0.00003 -0.00001 0.00007 0.00006 2.04179 A69 2.09267 -0.00004 -0.00012 -0.00010 -0.00022 2.09245 A70 2.08934 0.00009 0.00038 0.00014 0.00052 2.08985 A71 2.10118 -0.00005 -0.00026 -0.00004 -0.00030 2.10088 A72 2.06956 -0.00008 -0.00038 -0.00003 -0.00041 2.06915 A73 2.07494 0.00000 0.00004 -0.00005 -0.00001 2.07493 A74 2.13868 0.00008 0.00034 0.00007 0.00041 2.13910 A75 2.06212 -0.00007 -0.00018 -0.00006 -0.00024 2.06189 A76 2.10065 0.00008 0.00043 0.00006 0.00049 2.10114 A77 2.12040 -0.00001 -0.00025 -0.00000 -0.00025 2.12016 A78 2.08010 -0.00001 0.00006 -0.00000 0.00006 2.08016 A79 2.12033 -0.00003 -0.00031 0.00002 -0.00028 2.12005 A80 2.08275 0.00004 0.00025 -0.00002 0.00022 2.08297 A81 2.07810 -0.00027 -0.00012 -0.00037 -0.00048 2.07761 A82 2.05383 0.00020 0.00023 0.00032 0.00055 2.05438 A83 2.15103 0.00007 -0.00009 0.00002 -0.00006 2.15097 A84 3.14371 -0.00021 -0.00149 0.00043 -0.00106 3.14264 A85 3.14995 -0.00054 -0.00567 -0.00184 -0.00751 3.14244 D1 -0.00068 0.00001 0.00045 -0.00014 0.00031 -0.00037 D2 -3.13651 -0.00005 -0.00502 -0.00114 -0.00618 3.14050 D3 0.00521 -0.00002 -0.00056 0.00043 -0.00013 0.00508 D4 -3.11965 -0.00001 -0.00072 -0.00020 -0.00093 -3.12058 D5 1.24983 -0.00001 -0.00753 0.00091 -0.00662 1.24321 D6 -0.84886 0.00003 -0.00713 0.00059 -0.00654 -0.85540 D7 -2.94457 -0.00011 -0.00794 0.00074 -0.00720 -2.95177 D8 0.00598 0.00015 0.00189 0.00184 0.00373 0.00970 D9 3.05313 -0.00004 -0.00366 0.00289 -0.00071 3.05242 D10 -0.00796 -0.00014 -0.00230 -0.00119 -0.00349 -0.01145 D11 -3.13522 -0.00010 -0.00158 0.00093 -0.00066 -3.13588 D12 -3.04714 0.00002 0.00401 -0.00232 0.00172 -3.04542 D13 0.10879 0.00007 0.00473 -0.00021 0.00455 0.11334 D14 -1.36814 0.00002 -0.01490 -0.00048 -0.01537 -1.38351 D15 2.77847 0.00011 -0.01621 0.00004 -0.01616 2.76231 D16 0.73927 0.00014 -0.01490 -0.00024 -0.01516 0.72411 D17 1.66011 -0.00017 -0.02173 0.00077 -0.02095 1.63916 D18 -0.47647 -0.00008 -0.02304 0.00129 -0.02173 -0.49821 D19 -2.51567 -0.00005 -0.02174 0.00101 -0.02074 -2.53641 D20 -0.00235 -0.00011 -0.00096 -0.00200 -0.00295 -0.00530 D21 3.12831 -0.00003 -0.00053 -0.00050 -0.00104 3.12727 D22 -0.00217 0.00004 -0.00035 0.00134 0.00099 -0.00119 D23 -3.13260 -0.00004 -0.00079 -0.00019 -0.00097 -3.13357 D24 0.00596 0.00006 0.00157 -0.00004 0.00154 0.00749 D25 3.13241 0.00002 0.00083 -0.00227 -0.00143 3.13098 D26 -0.00408 0.00000 -0.00021 -0.00020 -0.00040 -0.00448 D27 3.13172 0.00006 0.00532 0.00081 0.00612 3.13784 D28 0.00830 -0.00002 -0.00024 0.00054 0.00030 0.00860 D29 -3.14016 -0.00002 -0.00155 0.00054 -0.00101 -3.14117 D30 1.20030 0.00026 -0.02380 0.00064 -0.02316 1.17714 D31 -2.97042 0.00021 -0.02361 0.00093 -0.02267 -2.99309 D32 -0.84984 0.00013 -0.02442 0.00004 -0.02438 -0.87421 D33 -2.97796 0.00011 -0.02080 -0.00026 -0.02107 -2.99903 D34 -0.86550 0.00006 -0.02060 0.00003 -0.02057 -0.88608 D35 1.25508 -0.00002 -0.02142 -0.00086 -0.02228 1.23280 D36 -0.89563 0.00010 -0.02155 0.00038 -0.02117 -0.91681 D37 1.21683 0.00006 -0.02135 0.00067 -0.02068 1.19615 D38 -2.94577 -0.00003 -0.02217 -0.00022 -0.02239 -2.96816 D39 -0.99439 -0.00006 -0.00796 0.00117 -0.00679 -1.00118 D40 1.14344 -0.00001 -0.00620 0.00072 -0.00547 1.13796 D41 -3.08106 -0.00004 -0.00718 0.00129 -0.00589 -3.08695 D42 -3.09962 -0.00014 -0.00879 0.00084 -0.00794 -3.10757 D43 -0.96179 -0.00010 -0.00703 0.00040 -0.00663 -0.96842 D44 1.09690 -0.00012 -0.00802 0.00097 -0.00705 1.08985 D45 1.06314 0.00012 -0.00707 0.00176 -0.00531 1.05783 D46 -3.08222 0.00016 -0.00530 0.00131 -0.00400 -3.08621 D47 -1.02353 0.00014 -0.00629 0.00188 -0.00441 -1.02794 D48 0.01811 0.00006 -0.00402 -0.00020 -0.00423 0.01388 D49 -3.09980 0.00013 -0.00347 -0.00022 -0.00369 -3.10350 D50 2.09913 0.00019 -0.00300 0.00008 -0.00293 2.09620 D51 -1.01878 0.00026 -0.00245 0.00006 -0.00239 -1.02118 D52 -2.07729 0.00002 -0.00464 -0.00044 -0.00508 -2.08237 D53 1.08798 0.00009 -0.00409 -0.00046 -0.00454 1.08344 D54 1.01807 0.00006 0.00388 -0.00046 0.00342 1.02149 D55 3.11414 0.00007 0.00424 -0.00061 0.00363 3.11777 D56 -1.07422 0.00004 0.00322 -0.00039 0.00283 -1.07138 D57 -1.11879 -0.00003 0.00110 -0.00042 0.00067 -1.11812 D58 0.97728 -0.00002 0.00145 -0.00057 0.00088 0.97816 D59 3.07211 -0.00006 0.00044 -0.00035 0.00009 3.07219 D60 3.08957 0.00002 0.00326 -0.00051 0.00276 3.09233 D61 -1.09754 0.00003 0.00362 -0.00066 0.00297 -1.09458 D62 0.99728 -0.00001 0.00261 -0.00044 0.00217 0.99945 D63 2.23961 0.00005 0.01968 0.00265 0.02233 2.26194 D64 -0.89568 -0.00001 0.01367 0.00156 0.01523 -0.88045 D65 -1.89714 0.00012 0.02187 0.00228 0.02416 -1.87299 D66 1.25075 0.00006 0.01587 0.00119 0.01706 1.26781 D67 0.18705 0.00009 0.02011 0.00218 0.02229 0.20934 D68 -2.94824 0.00002 0.01411 0.00108 0.01519 -2.93305 D69 -0.00870 0.00002 0.00057 -0.00064 -0.00006 -0.00876 D70 3.14030 0.00003 0.00198 -0.00064 0.00134 -3.14154 D71 3.11435 0.00001 0.00076 0.00007 0.00082 3.11517 D72 -0.01984 0.00002 0.00217 0.00007 0.00223 -0.01761 D73 3.01052 0.00001 -0.00144 -0.00089 -0.00233 3.00819 D74 -0.13056 -0.00001 -0.00287 -0.00046 -0.00333 -0.13389 D75 -0.13885 0.00000 -0.00292 -0.00089 -0.00381 -0.14266 D76 3.00326 -0.00001 -0.00435 -0.00046 -0.00481 2.99845 D77 3.13781 -0.00000 -0.00124 0.00033 -0.00091 3.13690 D78 -0.01511 0.00001 -0.00077 0.00013 -0.00065 -0.01576 D79 -0.00429 0.00001 0.00016 -0.00008 0.00008 -0.00422 D80 3.12597 0.00002 0.00063 -0.00029 0.00034 3.12631 D81 -3.13947 0.00001 0.00159 -0.00042 0.00117 -3.13830 D82 -0.00345 -0.00000 0.00063 -0.00012 0.00051 -0.00294 D83 0.00263 -0.00000 0.00020 -0.00001 0.00019 0.00282 D84 3.13865 -0.00001 -0.00076 0.00030 -0.00047 3.13818 D85 0.00311 -0.00002 -0.00044 0.00009 -0.00035 0.00276 D86 3.13929 0.00000 -0.00000 -0.00007 -0.00007 3.13921 D87 -3.12729 -0.00003 -0.00091 0.00029 -0.00062 -3.12791 D88 0.00888 -0.00001 -0.00047 0.00013 -0.00034 0.00854 D89 3.13976 0.00003 0.00040 -0.00003 0.00037 3.14014 D90 -0.00021 0.00002 0.00036 0.00000 0.00036 0.00016 D91 0.00356 0.00001 -0.00003 0.00012 0.00009 0.00365 D92 -3.13641 0.00000 -0.00007 0.00016 0.00008 -3.13633 D93 -3.14140 -0.00003 -0.00005 -0.00006 -0.00011 -3.14151 D94 0.00178 -0.00001 0.00045 -0.00012 0.00033 0.00211 D95 -0.00143 -0.00002 -0.00000 -0.00009 -0.00010 -0.00153 D96 -3.14143 0.00000 0.00049 -0.00016 0.00034 -3.14109 D97 0.00020 0.00001 -0.00028 0.00010 -0.00018 0.00002 D98 -3.13579 0.00002 0.00069 -0.00021 0.00048 -3.13530 D99 3.14019 -0.00001 -0.00078 0.00016 -0.00062 3.13957 D100 0.00420 -0.00000 0.00019 -0.00015 0.00004 0.00425 D101 -3.12481 0.00003 0.00225 -0.00026 0.00199 -3.12282 D102 0.01470 0.00005 0.00156 0.00003 0.00160 0.01630 D103 -0.00566 -0.00004 0.00172 -0.00026 0.00147 -0.00419 D104 3.13386 -0.00003 0.00104 0.00004 0.00108 3.13493 D105 0.00604 0.00011 -0.00373 0.00134 -0.00238 0.00366 D106 3.12431 -0.00004 -0.00221 0.00009 -0.00212 3.12220 D107 -3.11268 0.00017 -0.00320 0.00132 -0.00188 -3.11456 D108 0.00559 0.00003 -0.00168 0.00006 -0.00162 0.00398 D109 -3.14096 0.00001 -0.00077 0.00034 -0.00043 -3.14139 D110 0.00132 0.00002 -0.00060 0.00031 -0.00029 0.00102 D111 0.00272 -0.00000 -0.00008 0.00005 -0.00003 0.00269 D112 -3.13819 0.00001 0.00009 0.00001 0.00010 -3.13809 D113 -3.13746 0.00002 -0.00051 -0.00018 -0.00070 -3.13816 D114 0.00014 -0.00001 0.00016 -0.00023 -0.00007 0.00006 D115 0.00345 0.00001 -0.00068 -0.00015 -0.00083 0.00262 D116 3.14105 -0.00002 -0.00001 -0.00020 -0.00021 3.14084 D117 -0.00359 -0.00002 0.00076 -0.00005 0.00071 -0.00288 D118 3.13376 -0.00006 0.00098 -0.00032 0.00066 3.13441 D119 -3.14114 0.00000 0.00008 -0.00000 0.00008 -3.14106 D120 -0.00379 -0.00003 0.00030 -0.00027 0.00003 -0.00377 D121 3.11763 -0.00014 0.00193 -0.00115 0.00078 3.11840 D122 -0.00095 0.00000 0.00043 0.00009 0.00053 -0.00042 D123 -0.01981 -0.00011 0.00172 -0.00089 0.00083 -0.01898 D124 -3.13839 0.00004 0.00022 0.00036 0.00058 -3.13781 Item Value Threshold Converged? Maximum Force 0.000544 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.153153 0.000006 NO RMS Displacement 0.026560 0.000004 NO Predicted change in Energy=-3.164372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.887235 8.132795 6.742791 2 9 0 -1.841575 10.910328 2.963564 3 9 0 2.397615 9.359030 -0.050896 4 8 0 1.175319 8.348727 4.474157 5 7 0 1.086120 11.286217 4.964807 6 7 0 2.348068 11.049994 5.409839 7 7 0 2.279281 12.940741 4.143940 8 7 0 -0.466676 7.307502 6.523822 9 7 0 3.564423 3.960235 12.072232 10 6 0 3.013219 12.073468 4.890195 11 6 0 1.070980 12.405236 4.211130 12 6 0 0.012139 10.346888 5.201528 13 6 0 0.039444 9.145190 4.221317 14 6 0 -1.267285 8.305703 4.406676 15 6 0 -1.268156 7.079515 3.495136 16 6 0 -1.417838 7.887338 5.839460 17 6 0 -2.148732 7.405988 8.105970 18 6 0 -0.857705 7.030101 7.816777 19 6 0 2.809634 4.484900 11.349501 20 6 0 0.080036 6.379845 8.733233 21 6 0 -0.222679 6.225020 10.095783 22 6 0 0.665376 5.604579 10.956142 23 6 0 1.891229 5.122609 10.468260 24 6 0 2.206776 5.274410 9.109345 25 6 0 1.308862 5.895784 8.257701 26 6 0 0.154882 9.636303 2.788061 27 6 0 1.238950 9.262147 1.992395 28 6 0 1.339644 9.737745 0.693798 29 6 0 0.396335 10.586374 0.134599 30 6 0 -0.686716 10.970544 0.918144 31 6 0 -0.785122 10.493653 2.214960 32 1 0 4.072715 12.199026 5.067201 33 1 0 0.166282 12.786314 3.756525 34 1 0 1.010966 7.898687 5.322562 35 1 0 -2.114845 8.947069 4.146223 36 1 0 -2.700790 7.283312 9.026611 37 1 0 -1.159673 6.602819 10.492524 38 1 0 0.421927 5.492490 12.007182 39 1 0 3.152927 4.902288 8.730958 40 1 0 1.550545 6.007703 7.206382 41 1 0 1.998085 8.603351 2.394423 42 1 0 0.510448 10.937521 -0.884301 43 1 0 -1.452139 11.637156 0.537779 44 1 0 -0.929957 10.892576 5.118279 45 1 0 0.107570 9.978842 6.225802 46 1 0 -0.400383 6.449772 3.705153 47 1 0 -2.172102 6.485753 3.647535 48 1 0 -1.229547 7.379420 2.444755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805273 0.000000 3 F 8.694106 5.428096 0.000000 4 O 4.658076 4.236195 4.794875 0.000000 5 N 5.375206 3.566184 5.530944 2.979520 0.000000 6 N 6.139642 4.853543 5.716768 3.089932 1.358811 7 N 7.520855 4.743134 5.517182 4.734382 2.198842 8 N 2.566742 5.248442 7.459212 2.825141 4.546634 9 N 9.350780 12.668720 13.322112 9.093813 10.503690 10 C 7.333238 5.351059 5.671112 4.174286 2.083037 11 C 6.350632 3.503448 5.404091 4.066367 1.349245 12 C 3.960311 2.960102 5.852719 2.423779 1.446310 13 C 3.993523 2.869824 4.884516 1.410140 2.496458 14 C 2.848082 3.032566 5.866084 2.443915 3.838423 15 C 3.778635 3.909797 5.586449 2.922319 5.039731 16 C 1.742235 4.193901 7.170764 2.966714 4.311288 17 C 1.712277 6.230496 9.540340 5.012797 5.948726 18 C 2.547229 6.291093 8.827304 4.128568 5.479664 19 C 8.184328 11.543128 12.405480 8.054222 9.486450 20 C 3.979874 7.583334 9.560734 4.818285 6.267833 21 C 4.688499 8.685706 10.938147 6.169863 7.324997 22 C 6.063435 9.915497 11.758037 7.057373 8.267655 23 C 6.765653 10.185872 11.351490 6.844679 8.302184 24 C 6.302372 9.269485 10.031478 5.656880 7.387482 25 C 4.990631 7.943475 9.067096 4.511093 6.320564 26 C 5.211037 2.374823 3.628554 2.354159 2.885765 27 C 6.392738 3.626197 2.350942 2.645285 3.599367 28 C 7.551999 4.080066 1.348072 4.030817 4.550116 29 C 7.776252 3.621634 2.354974 4.944254 4.929147 30 C 6.842632 2.349695 3.612356 4.794406 4.429229 31 C 5.522118 1.360191 4.068327 3.680762 3.419263 32 H 8.233027 6.408187 6.088222 4.855040 3.124653 33 H 6.316406 2.860000 5.587627 4.607096 2.134558 34 H 4.155458 4.771986 5.738419 0.974340 3.407198 35 H 2.828744 2.308191 6.176392 3.360169 4.048193 36 H 2.443812 7.117165 10.616189 6.073234 6.845596 37 H 4.402930 8.700854 11.463625 6.687385 7.585081 38 H 6.755410 10.782552 12.816033 8.091486 9.143493 39 H 7.132499 9.711047 9.876943 5.823163 7.694812 40 H 4.942148 7.317357 8.038470 3.617491 5.753525 41 H 6.557140 4.515424 2.590416 2.251016 3.825745 42 H 8.808137 4.509858 2.597614 5.988071 5.887704 43 H 7.269265 2.562103 4.511873 5.763018 5.115124 44 H 3.753181 2.339693 6.335998 3.364260 2.059872 45 H 3.555844 3.912676 6.710097 2.620233 2.063225 46 H 4.271328 4.745899 5.513663 2.584615 5.214175 47 H 3.578376 4.489313 6.543426 3.919082 5.949426 48 H 4.667828 3.620919 4.827363 3.292629 5.193846 6 7 8 9 10 6 N 0.000000 7 N 2.276436 0.000000 8 N 4.813521 6.703544 0.000000 9 N 9.804677 12.048191 7.631436 0.000000 10 C 1.326634 1.359310 6.123140 10.849426 0.000000 11 C 2.214620 1.323356 5.805155 11.803908 2.084105 12 C 2.448329 3.603679 3.348969 10.030685 3.476276 13 C 3.220342 4.407841 2.989111 10.047194 4.226766 14 C 4.648467 5.842152 2.473800 10.049341 5.722985 15 C 5.701566 6.881804 3.141223 10.327163 6.724279 16 C 4.936498 6.486938 1.307391 8.893397 6.169203 17 C 6.385068 8.120251 2.311321 7.761739 7.666310 18 C 5.677136 7.633223 1.378981 6.862084 6.998892 19 C 8.865274 11.122169 6.479851 1.169325 9.967469 20 C 6.164349 8.303232 2.457833 5.398553 7.469261 21 C 7.200498 9.315855 3.740349 4.835054 8.471926 22 C 7.952702 10.140516 4.881286 3.514826 9.173582 23 C 7.805780 10.063339 5.088425 2.592956 8.982656 24 C 6.860297 9.134175 4.238601 3.514109 8.042312 25 C 5.979643 8.215605 2.855139 4.835758 7.239386 26 C 3.698960 4.155814 4.445847 11.403445 4.304513 27 C 4.013161 4.386740 5.221458 11.624166 4.410079 28 C 4.997995 4.800581 6.569478 12.953688 5.085882 29 C 5.643790 5.016308 7.233116 14.016048 5.628074 30 C 5.421397 4.804640 6.699994 13.843060 5.539237 31 C 4.509284 4.370328 5.368357 12.600393 4.907147 32 H 2.100496 2.149176 6.830434 10.826195 1.081493 33 H 3.241673 2.153765 6.170571 12.593571 3.146174 34 H 3.424353 5.331049 1.993979 8.221289 4.650243 35 H 5.092799 5.937825 3.325300 10.951905 6.051851 36 H 7.263601 8.980428 3.354967 7.718261 8.526748 37 H 7.610210 9.607299 4.089917 5.638778 8.872831 38 H 8.838597 10.988939 5.843896 3.496759 10.033722 39 H 7.033627 9.296274 4.874221 3.495842 8.136142 40 H 5.411867 7.614238 2.494904 5.650162 6.655647 41 H 3.898882 4.685385 4.980583 10.847670 4.393300 42 H 6.557873 5.694284 8.307352 15.029340 6.395236 43 H 6.206714 5.350441 7.453170 14.735828 6.250865 44 H 3.294728 3.929825 3.878523 10.798809 4.122519 45 H 2.613999 4.221768 2.748569 9.074922 3.822839 46 H 5.623342 7.036037 2.947030 9.587778 6.684532 47 H 6.661077 7.856724 3.443367 10.500547 7.723621 48 H 5.921500 6.791715 4.150413 11.285446 6.783459 11 12 13 14 15 11 C 0.000000 12 C 2.517704 0.000000 13 C 3.419367 1.551012 0.000000 14 C 4.723547 2.536760 1.564173 0.000000 15 C 5.860675 3.902134 2.550327 1.527888 0.000000 16 C 5.408982 2.915678 2.514806 1.500188 2.484117 17 C 7.108361 4.664122 4.785757 3.907839 4.705506 18 C 6.753710 4.312451 4.266828 3.663838 4.341370 19 C 10.803286 8.943515 8.955628 8.911937 9.222334 20 C 7.598469 5.311778 5.292086 4.923749 5.453881 21 C 8.631209 6.403020 6.565475 6.147063 6.737338 22 C 9.586899 7.485439 7.634500 7.343484 7.847330 23 C 9.636449 7.652616 7.657321 7.539967 7.901623 24 C 8.725321 6.768863 6.600992 6.585813 6.844917 25 C 7.668395 5.552838 5.335022 5.222512 5.542947 26 C 3.245204 2.519946 1.519454 2.532385 3.010342 27 C 3.850975 3.602813 2.533887 3.608982 3.647971 28 C 4.422591 4.738454 3.805920 4.757340 4.659861 29 C 4.514588 5.087114 4.348062 5.120521 5.134375 30 C 3.998948 4.384600 3.843198 4.428125 4.703092 31 C 3.329258 3.094633 2.554159 3.134203 3.678112 32 H 3.128226 4.465058 5.129202 6.641526 7.563444 33 H 1.081834 2.839470 3.672860 4.749072 5.890118 34 H 4.641969 2.646884 1.926232 2.488963 3.033962 35 H 4.702405 2.756305 2.164683 1.094324 2.151408 36 H 7.978046 5.601494 5.836637 4.944089 5.717621 37 H 8.837408 6.586792 6.872378 6.320517 7.014445 38 H 10.439624 8.369589 8.608612 8.278604 8.822128 39 H 9.003198 7.208682 6.930574 7.058393 7.190279 40 H 7.080251 5.021420 4.586705 4.589044 4.781966 41 H 4.314427 3.855353 2.732655 3.847129 3.768551 42 H 5.332148 6.134695 5.431540 6.171000 6.101403 43 H 4.522121 5.055636 4.690753 5.108925 5.436166 44 H 2.667360 1.091902 2.190351 2.704086 4.157933 45 H 3.297643 1.092567 2.171999 2.828222 4.213698 46 H 6.155362 4.194857 2.779416 2.165210 1.092572 47 H 6.773146 4.700443 3.506105 2.169610 1.092199 48 H 5.802700 4.236442 2.807927 2.169921 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429603 0.000000 18 C 2.226744 1.375381 0.000000 19 C 7.733606 6.605955 5.692764 0.000000 20 C 3.590277 2.532555 1.463586 4.229229 0.000000 21 C 4.723134 3.010602 2.499056 3.714128 1.404333 22 C 5.977558 4.391783 3.769283 2.450766 2.425898 23 C 6.326092 5.207256 4.269136 1.423631 2.805598 24 C 5.536910 4.951851 3.760881 2.450523 2.426204 25 C 4.153200 3.776068 2.484975 3.715123 1.403730 26 C 3.852709 6.209758 5.753748 10.338419 6.779026 27 C 4.873247 7.231702 6.580382 10.622833 7.422240 28 C 6.124177 8.517402 7.930732 11.970683 8.803103 29 C 6.566694 8.951814 8.557778 12.993307 9.577654 30 C 5.853208 8.155267 7.946538 12.771110 9.096045 31 C 4.508903 6.789485 6.586488 11.509440 7.756275 32 H 7.023761 8.421029 7.654215 10.028479 7.952619 33 H 5.554099 7.295537 7.118159 11.556559 8.112824 34 H 2.483224 4.239552 3.235349 7.156335 3.847881 35 H 2.115632 4.249197 4.327602 9.800442 5.696386 36 H 3.488373 1.080462 2.219184 6.602401 2.938592 37 H 4.834009 2.705357 2.726422 4.579890 2.163724 38 H 6.867374 5.048684 4.643403 2.673748 3.409256 39 H 6.177635 5.896330 4.631250 2.673730 3.409668 40 H 3.769987 4.055750 2.686550 4.590171 2.152246 41 H 4.904028 7.159018 6.327131 9.890080 6.985944 42 H 7.630916 10.018380 9.635795 14.021002 10.651509 43 H 6.493853 8.698594 8.634936 13.645908 9.856589 44 H 3.128831 4.750579 4.712306 9.688703 5.869644 45 H 2.617350 3.904549 3.486837 7.983535 4.386428 46 H 2.767142 4.830969 4.177485 8.520621 5.051463 47 H 2.708854 4.552474 4.405285 9.388365 5.563063 48 H 3.437652 5.735413 5.396194 10.197437 6.500701 21 22 23 24 25 21 C 0.000000 22 C 1.383403 0.000000 23 C 2.413018 1.404650 0.000000 24 C 2.789080 2.428082 1.403304 0.000000 25 C 2.415069 2.789348 2.413198 1.384794 0.000000 26 C 8.073550 9.123209 9.076001 7.949529 6.726077 27 C 8.776412 9.698224 9.455238 8.215213 7.112759 28 C 10.157628 11.083925 10.823300 9.565287 8.483763 29 C 10.891730 11.916227 11.784396 10.584930 9.424390 30 C 10.342359 11.462248 11.491251 10.388167 9.143555 31 C 8.980253 10.120042 10.204309 9.150109 7.876540 32 H 8.912115 9.475036 9.165478 8.232312 7.586107 33 H 9.131706 10.181399 10.332240 9.446957 8.309360 34 H 5.206407 6.092584 5.912670 4.759886 3.565865 35 H 6.810809 8.079410 8.404956 7.536406 6.159250 36 H 2.898991 4.227565 5.275759 5.303465 4.312049 37 H 1.085401 2.131251 3.391109 3.874382 3.404115 38 H 2.146057 1.084673 2.159616 3.410381 3.874004 39 H 3.873897 3.410655 2.158389 1.084829 2.147460 40 H 3.397086 3.873853 3.396955 2.142342 1.084531 41 H 8.360574 9.169067 8.792828 7.497705 6.494919 42 H 11.971107 12.986931 12.829669 11.611259 10.470567 43 H 11.052521 12.223671 12.338228 11.284677 10.009179 44 H 6.860165 8.036706 8.359061 7.571756 6.311593 45 H 5.401574 6.466950 6.690507 5.903657 4.716256 46 H 6.397050 7.377468 7.263089 6.114249 4.894294 47 H 6.741524 7.889454 8.055502 7.104456 5.806790 48 H 7.802862 8.898567 8.899948 7.788206 6.514218 26 27 28 29 30 26 C 0.000000 27 C 1.395808 0.000000 28 C 2.408295 1.386609 0.000000 29 C 2.828745 2.432074 1.386617 0.000000 30 C 2.446441 2.789412 2.382490 1.390874 0.000000 31 C 1.395385 2.379707 2.720286 2.394231 1.385222 32 H 5.206865 5.109786 5.714388 6.359794 6.432420 33 H 3.295545 4.084424 4.477817 4.243938 3.475777 34 H 3.189967 3.605692 4.991555 5.875066 5.631814 35 H 2.733369 3.998273 4.947514 5.008640 4.068721 36 H 7.253340 8.301659 9.580455 9.978491 9.132327 37 H 8.383844 9.223753 10.587227 11.206092 10.534204 38 H 10.111117 10.731906 12.118459 12.919231 12.417927 39 H 8.168059 8.251055 9.553302 10.667944 10.611628 40 H 5.885251 6.154198 7.508092 8.503326 8.317275 41 H 2.149265 1.082555 2.147678 3.406581 3.871842 42 H 3.912268 3.407781 2.148820 1.083736 2.164048 43 H 3.413165 3.872793 3.380259 2.164151 1.083938 44 H 2.860946 4.139276 5.104973 5.166225 4.207894 45 H 3.455088 4.440203 5.672671 6.128233 5.457618 46 H 3.362047 3.678371 4.786097 5.522237 5.318533 47 H 4.009928 4.699269 5.624267 5.979355 5.456125 48 H 2.669836 3.137318 3.902344 4.273742 3.939718 31 32 33 34 35 31 C 0.000000 32 H 5.885759 0.000000 33 H 2.921966 4.162091 0.000000 34 H 4.429105 5.285114 5.201429 0.000000 35 H 2.808890 7.050484 4.482767 3.500511 0.000000 36 H 7.770113 9.258593 8.141064 5.279754 5.189374 37 H 9.154067 9.387734 9.239450 5.754950 6.832525 38 H 11.061474 10.318392 11.015378 7.128877 8.953435 39 H 9.446153 8.216538 9.788917 5.018322 8.070283 40 H 7.105869 7.019253 7.730929 2.723186 5.607097 41 H 3.369227 4.937278 4.765292 3.169378 4.483653 42 H 3.388354 7.049931 5.007370 6.928939 6.013338 43 H 2.136691 7.166266 3.781557 6.552648 4.549353 44 H 2.934174 5.170701 2.577277 3.573834 2.476661 45 H 4.141109 4.689770 3.739341 2.441109 3.213772 46 H 4.326855 7.410648 6.362037 2.589840 3.061114 47 H 4.476522 8.582231 6.721383 3.864457 2.511981 48 H 3.154166 7.630190 5.736164 3.683926 2.477150 36 37 38 39 40 36 H 0.000000 37 H 2.233162 0.000000 38 H 4.673565 2.455296 0.000000 39 H 6.326349 4.959178 4.305850 0.000000 40 H 4.797319 4.300951 4.958518 2.472630 0.000000 41 H 8.234553 8.919238 10.225794 7.428540 5.485675 42 H 11.040447 12.288658 13.994518 11.655897 9.531215 43 H 9.621609 11.159168 13.145959 11.562580 9.229145 44 H 5.606933 6.880210 8.856946 8.099687 5.863024 45 H 4.795550 5.586444 7.324652 6.428172 4.337471 46 H 5.857011 6.831424 8.397396 6.346608 4.032387 47 H 5.463522 6.920448 8.809044 7.530238 5.172237 48 H 6.744970 8.085455 9.885741 8.053484 5.681867 41 42 43 44 45 41 H 0.000000 42 H 4.290856 0.000000 43 H 4.955315 2.522607 0.000000 44 H 4.607969 6.173148 4.669909 0.000000 45 H 4.488373 7.185746 6.126688 1.771434 0.000000 46 H 3.479737 6.483256 6.168258 4.692109 4.366466 47 H 4.842001 6.895786 6.060188 4.808961 4.903676 48 H 3.452267 5.174001 4.670591 4.424901 4.779246 46 47 48 46 H 0.000000 47 H 1.773021 0.000000 48 H 1.772107 1.770235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405554 0.0699168 0.0646911 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8267861560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.015782 -0.005582 0.003821 Rot= 1.000000 0.000090 0.000041 -0.000459 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3505 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2282 2081. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28947522 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000027911 -0.000048612 -0.000025083 2 9 0.000150467 0.000233482 -0.000073736 3 9 0.000050774 -0.000021099 -0.000036600 4 8 0.000028473 -0.000021639 -0.000017577 5 7 0.000051330 -0.000061494 0.000028194 6 7 0.000008371 0.000072508 0.000010164 7 7 0.000017990 0.000075486 -0.000001903 8 7 0.000005055 0.000062870 -0.000012234 9 7 -0.000010344 0.000022174 0.000048837 10 6 0.000003238 -0.000087589 -0.000109172 11 6 -0.000052017 -0.000046188 0.000005850 12 6 -0.000062461 -0.000062532 0.000007335 13 6 -0.000183368 -0.000005868 0.000030402 14 6 0.000088796 0.000114042 0.000026269 15 6 -0.000014513 -0.000046780 -0.000013256 16 6 0.000024617 0.000018752 0.000028289 17 6 0.000006028 0.000031023 -0.000005351 18 6 -0.000004038 -0.000053537 0.000001679 19 6 0.000042964 -0.000043772 -0.000101750 20 6 0.000015162 -0.000003525 -0.000019048 21 6 -0.000010437 0.000014135 -0.000007496 22 6 0.000028640 -0.000010552 -0.000004526 23 6 -0.000048507 0.000029276 0.000062588 24 6 0.000033044 -0.000011671 0.000004925 25 6 -0.000033964 0.000013463 0.000009160 26 6 -0.000036028 -0.000000458 -0.000007234 27 6 0.000078557 0.000054416 0.000049839 28 6 -0.000087106 0.000040706 0.000061247 29 6 0.000026275 0.000002952 -0.000017804 30 6 0.000005047 -0.000017588 -0.000000062 31 6 -0.000030399 -0.000057725 0.000008484 32 1 0.000006550 0.000010375 -0.000019696 33 1 -0.000133799 -0.000110076 0.000002400 34 1 -0.000012302 0.000002676 0.000043229 35 1 0.000013820 -0.000035307 0.000024266 36 1 0.000005988 0.000005717 0.000003050 37 1 0.000002865 -0.000003626 -0.000004336 38 1 0.000002290 0.000000525 -0.000004385 39 1 -0.000005559 0.000001834 -0.000000090 40 1 0.000013533 -0.000004272 -0.000001878 41 1 0.000005730 -0.000001730 0.000004576 42 1 -0.000013052 0.000003425 0.000003104 43 1 -0.000002154 0.000001624 -0.000005735 44 1 0.000025255 -0.000034184 0.000050541 45 1 0.000038299 -0.000009448 -0.000034841 46 1 0.000002474 -0.000005952 -0.000001276 47 1 -0.000006869 -0.000006346 0.000002658 48 1 -0.000006803 0.000000110 0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233482 RMS 0.000046769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595610 RMS 0.000092762 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 1.85D-05 DEPred=-3.16D-05 R=-5.84D-01 Trust test=-5.84D-01 RLast= 9.89D-02 DXMaxT set to 1.36D-01 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- -0.00426 0.00019 0.00185 0.00390 0.00725 Eigenvalues --- 0.00994 0.01075 0.01232 0.01364 0.01502 Eigenvalues --- 0.01648 0.01808 0.01854 0.01958 0.02040 Eigenvalues --- 0.02051 0.02123 0.02133 0.02150 0.02166 Eigenvalues --- 0.02169 0.02175 0.02196 0.02208 0.02216 Eigenvalues --- 0.02227 0.02233 0.02238 0.02245 0.02254 Eigenvalues --- 0.02259 0.02334 0.02414 0.02486 0.02551 Eigenvalues --- 0.02848 0.03482 0.04272 0.04655 0.04965 Eigenvalues --- 0.05235 0.05556 0.05618 0.05758 0.05920 Eigenvalues --- 0.06607 0.07338 0.09552 0.10300 0.12669 Eigenvalues --- 0.15540 0.15831 0.15962 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16021 0.16181 0.16207 0.17054 Eigenvalues --- 0.18605 0.20731 0.21185 0.21948 0.22199 Eigenvalues --- 0.22496 0.22802 0.23247 0.23588 0.23663 Eigenvalues --- 0.23907 0.24494 0.24801 0.24854 0.24957 Eigenvalues --- 0.24987 0.25017 0.25285 0.25552 0.26896 Eigenvalues --- 0.28547 0.29574 0.29785 0.30093 0.31161 Eigenvalues --- 0.32896 0.33613 0.34419 0.34472 0.34517 Eigenvalues --- 0.34584 0.34670 0.35071 0.35268 0.35311 Eigenvalues --- 0.35390 0.35439 0.35460 0.35519 0.35546 Eigenvalues --- 0.35709 0.35931 0.36256 0.36689 0.38116 Eigenvalues --- 0.38824 0.41429 0.41926 0.42271 0.42330 Eigenvalues --- 0.43422 0.44115 0.45156 0.46267 0.46402 Eigenvalues --- 0.46663 0.46797 0.47028 0.47172 0.47559 Eigenvalues --- 0.48025 0.48420 0.50419 0.51072 0.51568 Eigenvalues --- 0.53102 0.53590 0.55169 0.58853 0.63093 Eigenvalues --- 0.67207 1.17860 1.35193 Use linear search instead of GDIIS. RFO step: Lambda=-4.25537203D-03 EMin=-4.25519619D-03 I= 1 Eig= -4.26D-03 Dot1= -9.33D-06 I= 1 Stepn= -3.40D-01 RXN= 3.40D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.33D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.40D-01 in eigenvector direction(s). Step.Grad= -1.55D-05. Quartic linear search produced a step of -0.97591. Maximum step size ( 0.136) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07507580 RMS(Int)= 0.00387738 Iteration 2 RMS(Cart)= 0.00636110 RMS(Int)= 0.00012342 Iteration 3 RMS(Cart)= 0.00012908 RMS(Int)= 0.00006142 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 -0.00001 -0.00076 0.00398 0.00326 3.29561 R2 3.23573 -0.00001 0.00053 -0.00090 -0.00043 3.23531 R3 2.57039 -0.00009 0.00075 0.00221 0.00296 2.57335 R4 2.54749 0.00007 -0.00106 -0.00340 -0.00445 2.54304 R5 2.66478 0.00003 -0.00084 -0.00077 -0.00162 2.66316 R6 1.84124 0.00004 -0.00033 -0.00288 -0.00322 1.83802 R7 2.56778 -0.00003 -0.00052 -0.00133 -0.00184 2.56594 R8 2.54970 -0.00014 0.00046 0.00571 0.00617 2.55587 R9 2.73313 -0.00015 -0.00111 -0.00206 -0.00317 2.72996 R10 2.50697 0.00007 0.00023 0.00017 0.00039 2.50737 R11 2.56872 0.00006 -0.00005 -0.00140 -0.00146 2.56727 R12 2.50078 0.00001 -0.00078 -0.00419 -0.00497 2.49581 R13 2.47061 -0.00002 0.00025 -0.00257 -0.00225 2.46836 R14 2.60590 0.00000 -0.00030 -0.00097 -0.00126 2.60464 R15 2.20970 0.00001 -0.00013 -0.00088 -0.00101 2.20870 R16 2.04373 0.00000 -0.00004 -0.00076 -0.00080 2.04293 R17 2.04437 0.00007 -0.00000 -0.00054 -0.00054 2.04383 R18 2.93099 -0.00023 -0.00039 0.00899 0.00860 2.93959 R19 2.06340 -0.00004 -0.00000 -0.00039 -0.00039 2.06301 R20 2.06465 -0.00003 0.00028 0.00087 0.00114 2.06579 R21 2.95586 -0.00009 0.00055 0.00141 0.00196 2.95781 R22 2.87135 0.00010 0.00025 0.00453 0.00478 2.87613 R23 2.88729 0.00005 0.00003 -0.00232 -0.00229 2.88500 R24 2.83495 -0.00003 -0.00016 -0.00349 -0.00365 2.83130 R25 2.06797 -0.00004 0.00013 -0.00044 -0.00031 2.06767 R26 2.06466 0.00001 -0.00003 -0.00053 -0.00055 2.06411 R27 2.06396 0.00001 -0.00008 -0.00016 -0.00024 2.06372 R28 2.06555 -0.00001 -0.00002 0.00079 0.00077 2.06631 R29 2.59909 0.00001 0.00006 0.00139 0.00140 2.60050 R30 2.04178 -0.00000 0.00001 0.00066 0.00067 2.04244 R31 2.76578 -0.00001 0.00012 -0.00189 -0.00177 2.76400 R32 2.69027 -0.00000 0.00014 0.00059 0.00073 2.69100 R33 2.65380 -0.00001 -0.00012 -0.00028 -0.00040 2.65341 R34 2.65266 -0.00001 0.00002 -0.00014 -0.00012 2.65254 R35 2.61425 0.00001 -0.00011 -0.00121 -0.00131 2.61294 R36 2.05111 -0.00000 0.00009 0.00054 0.00063 2.05174 R37 2.65440 -0.00002 0.00001 0.00109 0.00110 2.65551 R38 2.04974 -0.00000 0.00009 0.00067 0.00076 2.05049 R39 2.65186 0.00000 -0.00009 -0.00037 -0.00046 2.65140 R40 2.61688 0.00002 -0.00006 -0.00144 -0.00151 2.61538 R41 2.05003 -0.00001 0.00011 0.00076 0.00086 2.05089 R42 2.04947 0.00000 0.00003 0.00078 0.00081 2.05028 R43 2.63769 0.00003 -0.00011 -0.00020 -0.00030 2.63740 R44 2.63690 0.00009 -0.00008 0.00145 0.00137 2.63827 R45 2.62031 -0.00003 0.00017 0.00086 0.00104 2.62135 R46 2.04573 0.00001 0.00001 0.00047 0.00048 2.04621 R47 2.62033 -0.00005 0.00016 0.00043 0.00059 2.62092 R48 2.62837 -0.00003 -0.00012 0.00001 -0.00012 2.62825 R49 2.04796 -0.00000 0.00003 -0.00009 -0.00006 2.04790 R50 2.61769 0.00002 -0.00011 -0.00108 -0.00119 2.61650 R51 2.04835 0.00000 0.00005 0.00022 0.00027 2.04861 A1 1.56002 -0.00002 0.00002 -0.00066 -0.00079 1.55923 A2 1.85577 -0.00003 0.00082 0.00816 0.00898 1.86475 A3 1.91511 0.00009 0.00014 0.00066 0.00076 1.91587 A4 2.12130 0.00050 0.00272 -0.00960 -0.00692 2.11438 A5 2.24176 -0.00060 -0.00241 0.00694 0.00449 2.24625 A6 1.77546 -0.00009 -0.00029 -0.00165 -0.00194 1.77352 A7 1.77924 -0.00007 -0.00006 0.00164 0.00157 1.78081 A8 1.95381 -0.00002 -0.00006 -0.00356 -0.00364 1.95017 A9 2.02256 0.00003 0.00020 0.00129 0.00148 2.02404 A10 2.11372 0.00000 -0.00023 -0.00133 -0.00156 2.11216 A11 2.14687 -0.00003 0.00002 0.00010 0.00011 2.14698 A12 1.93235 0.00003 0.00005 -0.00209 -0.00204 1.93030 A13 2.13679 -0.00017 -0.00100 0.00600 0.00500 2.14179 A14 2.21390 0.00014 0.00099 -0.00388 -0.00289 2.21101 A15 1.96783 -0.00038 -0.00031 0.02619 0.02582 1.99365 A16 1.87930 -0.00004 -0.00170 0.00558 0.00372 1.88301 A17 1.88322 0.00028 0.00241 -0.00760 -0.00502 1.87819 A18 1.93287 0.00013 0.00049 -0.00114 -0.00091 1.93196 A19 1.90704 0.00007 -0.00132 -0.01759 -0.01889 1.88815 A20 1.89145 -0.00005 0.00052 -0.00639 -0.00595 1.88550 A21 1.91609 0.00007 -0.00123 0.00343 0.00198 1.91807 A22 1.92682 -0.00006 -0.00017 -0.00796 -0.00818 1.91864 A23 1.86553 -0.00011 -0.00114 0.00183 0.00055 1.86609 A24 1.90310 -0.00002 0.00078 -0.01721 -0.01644 1.88667 A25 1.92521 -0.00013 0.00160 0.02361 0.02518 1.95040 A26 1.92700 0.00024 0.00012 -0.00304 -0.00281 1.92419 A27 1.93960 -0.00000 -0.00052 0.00315 0.00262 1.94222 A28 1.92483 0.00002 -0.00204 -0.01106 -0.01309 1.91174 A29 1.87998 0.00002 0.00039 0.00005 0.00042 1.88040 A30 1.92403 -0.00002 0.00038 0.00247 0.00284 1.92686 A31 1.90490 -0.00000 0.00077 0.00346 0.00421 1.90911 A32 1.88918 -0.00001 0.00109 0.00201 0.00307 1.89225 A33 1.92563 0.00001 -0.00051 -0.00132 -0.00183 1.92380 A34 1.93212 0.00000 0.00019 -0.00008 0.00011 1.93223 A35 1.93168 -0.00000 0.00022 0.00060 0.00082 1.93250 A36 1.89355 -0.00000 0.00001 0.00058 0.00059 1.89414 A37 1.89106 0.00000 -0.00031 -0.00035 -0.00066 1.89040 A38 1.88860 -0.00000 0.00041 0.00060 0.00101 1.88961 A39 1.98742 0.00003 0.00018 0.00219 0.00198 1.98940 A40 2.14188 -0.00004 0.00262 -0.00022 0.00199 2.14387 A41 2.15389 0.00001 -0.00281 -0.00194 -0.00515 2.14874 A42 1.93206 0.00001 -0.00023 -0.00245 -0.00296 1.92910 A43 2.10155 -0.00000 -0.00005 0.00155 0.00149 2.10304 A44 2.24944 -0.00001 0.00027 0.00131 0.00157 2.25102 A45 1.99143 -0.00001 0.00009 0.00431 0.00426 1.99569 A46 2.08840 0.00003 -0.00033 -0.00464 -0.00492 2.08348 A47 2.20332 -0.00002 0.00025 0.00024 0.00054 2.20386 A48 2.11579 -0.00003 0.00010 0.00242 0.00252 2.11831 A49 2.09667 0.00004 -0.00012 -0.00414 -0.00426 2.09241 A50 2.07073 -0.00000 0.00001 0.00172 0.00173 2.07246 A51 2.11120 0.00000 0.00003 -0.00195 -0.00193 2.10927 A52 2.09712 -0.00001 -0.00010 0.00155 0.00146 2.09858 A53 2.07481 0.00000 0.00007 0.00038 0.00045 2.07526 A54 2.09220 0.00000 0.00010 0.00097 0.00107 2.09327 A55 2.10006 -0.00000 0.00016 -0.00037 -0.00020 2.09986 A56 2.09091 0.00000 -0.00026 -0.00060 -0.00086 2.09005 A57 2.09636 0.00002 0.00004 0.00434 0.00438 2.10074 A58 2.09766 -0.00002 0.00020 -0.00418 -0.00398 2.09368 A59 2.08917 -0.00000 -0.00024 -0.00016 -0.00040 2.08876 A60 2.09241 -0.00000 0.00026 -0.00021 0.00005 2.09246 A61 2.09068 0.00000 -0.00035 -0.00013 -0.00047 2.09020 A62 2.10010 -0.00000 0.00009 0.00034 0.00043 2.10052 A63 2.11065 0.00000 -0.00016 -0.00038 -0.00054 2.11011 A64 2.08046 0.00001 -0.00021 -0.00082 -0.00103 2.07943 A65 2.09206 -0.00001 0.00038 0.00119 0.00157 2.09363 A66 2.10606 -0.00037 -0.00104 -0.00027 -0.00139 2.10466 A67 2.13509 0.00045 0.00111 0.00154 0.00257 2.13766 A68 2.04179 -0.00008 -0.00005 -0.00084 -0.00094 2.04085 A69 2.09245 0.00006 0.00021 0.00059 0.00081 2.09326 A70 2.08985 -0.00003 -0.00050 -0.00164 -0.00216 2.08770 A71 2.10088 -0.00003 0.00029 0.00104 0.00132 2.10220 A72 2.06915 -0.00001 0.00040 0.00138 0.00178 2.07093 A73 2.07493 -0.00001 0.00001 -0.00021 -0.00021 2.07472 A74 2.13910 0.00002 -0.00040 -0.00117 -0.00157 2.13753 A75 2.06189 -0.00003 0.00023 0.00144 0.00166 2.06355 A76 2.10114 0.00002 -0.00047 -0.00227 -0.00274 2.09840 A77 2.12016 0.00000 0.00024 0.00084 0.00108 2.12124 A78 2.08016 0.00005 -0.00006 -0.00121 -0.00126 2.07890 A79 2.12005 -0.00003 0.00028 0.00104 0.00132 2.12136 A80 2.08297 -0.00002 -0.00022 0.00017 -0.00005 2.08292 A81 2.07761 0.00018 0.00047 -0.00019 0.00026 2.07788 A82 2.05438 -0.00016 -0.00054 -0.00118 -0.00173 2.05265 A83 2.15097 -0.00002 0.00006 0.00123 0.00130 2.15227 A84 3.14264 -0.00011 0.00103 -0.23340 -0.23236 2.91028 A85 3.14244 -0.00004 0.00733 0.01463 0.02196 3.16440 D1 -0.00037 0.00001 -0.00030 -0.03683 -0.03722 -0.03759 D2 3.14050 -0.00001 0.00603 0.00811 0.01423 -3.12846 D3 0.00508 -0.00001 0.00013 0.03681 0.03687 0.04195 D4 -3.12058 -0.00001 0.00090 0.01223 0.01309 -3.10749 D5 1.24321 0.00005 0.00646 -0.03677 -0.03030 1.21291 D6 -0.85540 0.00006 0.00638 -0.01258 -0.00616 -0.86156 D7 -2.95177 -0.00014 0.00703 -0.00550 0.00148 -2.95029 D8 0.00970 -0.00003 -0.00364 0.01274 0.00909 0.01880 D9 3.05242 -0.00014 0.00070 -0.00642 -0.00568 3.04674 D10 -0.01145 0.00001 0.00341 -0.01342 -0.01002 -0.02147 D11 -3.13588 -0.00002 0.00065 -0.01524 -0.01462 3.13268 D12 -3.04542 0.00005 -0.00168 0.00869 0.00705 -3.03837 D13 0.11334 0.00001 -0.00444 0.00686 0.00244 0.11578 D14 -1.38351 -0.00000 0.01500 0.09631 0.11136 -1.27215 D15 2.76231 0.00011 0.01577 0.07697 0.09266 2.85497 D16 0.72411 0.00004 0.01480 0.08550 0.10031 0.82442 D17 1.63916 -0.00007 0.02044 0.07260 0.09310 1.73226 D18 -0.49821 0.00004 0.02121 0.05326 0.07441 -0.42380 D19 -2.53641 -0.00003 0.02024 0.06179 0.08206 -2.45435 D20 -0.00530 0.00004 0.00288 -0.00862 -0.00573 -0.01103 D21 3.12727 0.00001 0.00101 -0.00106 -0.00006 3.12721 D22 -0.00119 -0.00004 -0.00096 0.00102 0.00004 -0.00115 D23 -3.13357 -0.00001 0.00095 -0.00668 -0.00574 -3.13931 D24 0.00749 0.00001 -0.00150 0.00743 0.00593 0.01342 D25 3.13098 0.00004 0.00139 0.00947 0.01086 -3.14134 D26 -0.00448 0.00000 0.00039 0.02586 0.02628 0.02179 D27 3.13784 0.00002 -0.00597 -0.01943 -0.02534 3.11250 D28 0.00860 -0.00001 -0.00029 0.00350 0.00323 0.01183 D29 -3.14117 -0.00000 0.00098 -0.00709 -0.00609 3.13593 D30 1.17714 0.00023 0.02260 -0.01090 0.01167 1.18882 D31 -2.99309 0.00019 0.02212 -0.02937 -0.00727 -3.00036 D32 -0.87421 0.00040 0.02379 -0.02935 -0.00570 -0.87991 D33 -2.99903 0.00001 0.02056 0.01353 0.03411 -2.96492 D34 -0.88608 -0.00003 0.02008 -0.00494 0.01517 -0.87091 D35 1.23280 0.00018 0.02174 -0.00492 0.01674 1.24954 D36 -0.91681 0.00007 0.02066 -0.00614 0.01463 -0.90218 D37 1.19615 0.00004 0.02018 -0.02461 -0.00431 1.19183 D38 -2.96816 0.00024 0.02185 -0.02459 -0.00275 -2.97091 D39 -1.00118 0.00004 0.00663 0.00349 0.01015 -0.99103 D40 1.13796 0.00002 0.00534 0.00111 0.00649 1.14445 D41 -3.08695 0.00003 0.00575 -0.00261 0.00318 -3.08377 D42 -3.10757 -0.00001 0.00775 0.01517 0.02289 -3.08468 D43 -0.96842 -0.00002 0.00647 0.01279 0.01923 -0.94920 D44 1.08985 -0.00001 0.00688 0.00906 0.01592 1.10577 D45 1.05783 0.00002 0.00518 -0.00106 0.00411 1.06194 D46 -3.08621 0.00000 0.00390 -0.00344 0.00045 -3.08577 D47 -1.02794 0.00001 0.00431 -0.00716 -0.00286 -1.03080 D48 0.01388 0.00009 0.00413 0.02340 0.02751 0.04139 D49 -3.10350 0.00017 0.00361 0.00187 0.00545 -3.09805 D50 2.09620 0.00004 0.00286 0.04174 0.04461 2.14081 D51 -1.02118 0.00012 0.00234 0.02021 0.02256 -0.99862 D52 -2.08237 0.00008 0.00496 0.03363 0.03861 -2.04376 D53 1.08344 0.00017 0.00444 0.01211 0.01655 1.09999 D54 1.02149 -0.00001 -0.00334 -0.00131 -0.00465 1.01684 D55 3.11777 -0.00001 -0.00354 -0.00150 -0.00505 3.11273 D56 -1.07138 -0.00001 -0.00277 -0.00040 -0.00318 -1.07456 D57 -1.11812 -0.00001 -0.00066 0.00888 0.00823 -1.10988 D58 0.97816 -0.00001 -0.00086 0.00870 0.00784 0.98601 D59 3.07219 -0.00001 -0.00008 0.00979 0.00971 3.08191 D60 3.09233 0.00002 -0.00269 0.00284 0.00015 3.09247 D61 -1.09458 0.00002 -0.00289 0.00265 -0.00024 -1.09482 D62 0.99945 0.00001 -0.00212 0.00375 0.00163 1.00108 D63 2.26194 0.00005 -0.02179 -0.04104 -0.06282 2.19912 D64 -0.88045 0.00003 -0.01486 0.00819 -0.00669 -0.88714 D65 -1.87299 0.00004 -0.02357 -0.04290 -0.06646 -1.93945 D66 1.26781 0.00002 -0.01665 0.00633 -0.01033 1.25747 D67 0.20934 0.00002 -0.02175 -0.03603 -0.05776 0.15158 D68 -2.93305 0.00000 -0.01482 0.01320 -0.00163 -2.93468 D69 -0.00876 0.00002 0.00006 -0.03110 -0.03107 -0.03983 D70 -3.14154 0.00001 -0.00131 -0.01967 -0.02097 3.12067 D71 3.11517 0.00001 -0.00080 -0.00387 -0.00472 3.11045 D72 -0.01761 -0.00000 -0.00218 0.00756 0.00538 -0.01222 D73 3.00819 -0.00000 0.00227 -0.00438 -0.00211 3.00608 D74 -0.13389 -0.00000 0.00325 -0.00664 -0.00338 -0.13727 D75 -0.14266 0.00001 0.00372 -0.01634 -0.01263 -0.15529 D76 2.99845 0.00001 0.00470 -0.01860 -0.01390 2.98454 D77 3.13690 -0.00000 0.00089 -0.00607 -0.00518 3.13172 D78 -0.01576 0.00000 0.00063 -0.00765 -0.00702 -0.02278 D79 -0.00422 -0.00000 -0.00008 -0.00384 -0.00392 -0.00813 D80 3.12631 0.00000 -0.00034 -0.00543 -0.00576 3.12055 D81 -3.13830 -0.00000 -0.00114 0.00714 0.00600 -3.13230 D82 -0.00294 0.00000 -0.00050 0.00643 0.00593 0.00299 D83 0.00282 -0.00000 -0.00019 0.00495 0.00476 0.00758 D84 3.13818 0.00000 0.00046 0.00423 0.00469 -3.14032 D85 0.00276 0.00000 0.00034 0.00007 0.00041 0.00317 D86 3.13921 0.00000 0.00007 0.00079 0.00086 3.14007 D87 -3.12791 -0.00000 0.00060 0.00162 0.00222 -3.12569 D88 0.00854 -0.00000 0.00033 0.00234 0.00267 0.01122 D89 3.14014 -0.00000 -0.00036 0.00293 0.00257 -3.14048 D90 0.00016 -0.00000 -0.00035 0.00269 0.00233 0.00249 D91 0.00365 -0.00000 -0.00009 0.00221 0.00212 0.00578 D92 -3.13633 -0.00000 -0.00008 0.00197 0.00189 -3.13444 D93 -3.14151 -0.00000 0.00010 -0.00186 -0.00175 3.13992 D94 0.00211 0.00000 -0.00032 -0.00185 -0.00217 -0.00006 D95 -0.00153 -0.00000 0.00010 -0.00161 -0.00151 -0.00304 D96 -3.14109 0.00000 -0.00033 -0.00160 -0.00193 3.14016 D97 0.00002 0.00000 0.00018 -0.00225 -0.00208 -0.00206 D98 -3.13530 -0.00000 -0.00047 -0.00152 -0.00199 -3.13729 D99 3.13957 -0.00000 0.00060 -0.00226 -0.00165 3.13791 D100 0.00425 -0.00000 -0.00004 -0.00153 -0.00157 0.00268 D101 -3.12282 0.00001 -0.00194 -0.01225 -0.01417 -3.13699 D102 0.01630 0.00003 -0.00156 -0.01775 -0.01928 -0.00298 D103 -0.00419 -0.00006 -0.00143 0.00819 0.00675 0.00256 D104 3.13493 -0.00004 -0.00105 0.00270 0.00164 3.13657 D105 0.00366 0.00010 0.00233 0.01793 0.02027 0.02393 D106 3.12220 -0.00003 0.00207 0.01068 0.01276 3.13496 D107 -3.11456 0.00019 0.00184 -0.00285 -0.00102 -3.11558 D108 0.00398 0.00006 0.00158 -0.01011 -0.00853 -0.00455 D109 -3.14139 0.00002 0.00042 -0.00374 -0.00333 3.13847 D110 0.00102 0.00002 0.00029 -0.00222 -0.00193 -0.00091 D111 0.00269 -0.00000 0.00003 0.00179 0.00183 0.00452 D112 -3.13809 0.00000 -0.00010 0.00331 0.00323 -3.13486 D113 -3.13816 0.00003 0.00068 -0.00094 -0.00026 -3.13841 D114 0.00006 -0.00001 0.00007 0.00080 0.00088 0.00094 D115 0.00262 0.00002 0.00081 -0.00246 -0.00165 0.00096 D116 3.14084 -0.00001 0.00020 -0.00072 -0.00052 3.14032 D117 -0.00288 -0.00003 -0.00069 0.00083 0.00013 -0.00275 D118 3.13441 -0.00006 -0.00064 0.00174 0.00110 3.13551 D119 -3.14106 0.00001 -0.00008 -0.00093 -0.00101 3.14111 D120 -0.00377 -0.00003 -0.00003 -0.00002 -0.00005 -0.00381 D121 3.11840 -0.00014 -0.00076 -0.00150 -0.00225 3.11615 D122 -0.00042 -0.00001 -0.00051 0.00565 0.00514 0.00471 D123 -0.01898 -0.00011 -0.00081 -0.00240 -0.00320 -0.02218 D124 -3.13781 0.00002 -0.00057 0.00476 0.00419 -3.13362 Item Value Threshold Converged? Maximum Force 0.000596 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.524286 0.000006 NO RMS Displacement 0.077388 0.000004 NO Predicted change in Energy=-2.717898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.854551 8.212813 6.745187 2 9 0 -1.799693 10.947499 2.942778 3 9 0 2.375173 9.254773 -0.084291 4 8 0 1.164201 8.322176 4.461963 5 7 0 1.051978 11.279338 5.044322 6 7 0 2.329932 10.991961 5.402041 7 7 0 2.215824 13.014485 4.362265 8 7 0 -0.465364 7.303827 6.490281 9 7 0 3.414395 3.995568 12.175323 10 6 0 2.975636 12.069537 4.974953 11 6 0 1.010996 12.476088 4.415521 12 6 0 -0.007209 10.311877 5.214908 13 6 0 0.038702 9.130221 4.204286 14 6 0 -1.271294 8.291265 4.377314 15 6 0 -1.265670 7.062008 3.471980 16 6 0 -1.419084 7.883112 5.811310 17 6 0 -2.121227 7.464914 8.099441 18 6 0 -0.840274 7.064752 7.794903 19 6 0 2.848742 4.491091 11.280579 20 6 0 0.102097 6.413446 8.704340 21 6 0 -0.170253 6.294047 10.076611 22 6 0 0.723026 5.665941 10.924795 23 6 0 1.922900 5.140943 10.415520 24 6 0 2.208053 5.260805 9.046980 25 6 0 1.306294 5.890919 8.207198 26 6 0 0.164590 9.620326 2.768882 27 6 0 1.230556 9.207265 1.968296 28 6 0 1.335011 9.666685 0.663601 29 6 0 0.409967 10.535243 0.103715 30 6 0 -0.657670 10.955475 0.889791 31 6 0 -0.759384 10.492827 2.190833 32 1 0 4.042206 12.173024 5.117887 33 1 0 0.094303 12.904844 4.033965 34 1 0 0.999070 7.870227 5.307243 35 1 0 -2.116191 8.933854 4.111947 36 1 0 -2.660036 7.368629 9.031414 37 1 0 -1.085263 6.706773 10.490411 38 1 0 0.504349 5.579809 11.984110 39 1 0 3.134955 4.857005 8.652461 40 1 0 1.523865 5.980674 7.148074 41 1 0 1.975328 8.534268 2.374327 42 1 0 0.527695 10.872282 -0.919493 43 1 0 -1.408621 11.638029 0.508449 44 1 0 -0.959371 10.841469 5.146206 45 1 0 0.079435 9.901074 6.224243 46 1 0 -0.398630 6.435107 3.691775 47 1 0 -2.169977 6.468253 3.621348 48 1 0 -1.218877 7.356463 2.419967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800995 0.000000 3 F 8.664726 5.427520 0.000000 4 O 4.623358 4.240862 4.796313 0.000000 5 N 5.249522 3.557897 5.670307 3.016048 0.000000 6 N 6.033785 4.806637 5.754973 3.061116 1.357835 7 N 7.378555 4.734105 5.825177 4.809742 2.197834 8 N 2.568939 5.257524 7.422926 2.794028 4.494198 9 N 9.304365 12.678957 13.380484 9.125724 10.463532 10 C 7.211042 5.309658 5.820602 4.193706 2.080790 11 C 6.208487 3.522149 5.699663 4.156996 1.352509 12 C 3.854242 2.963038 5.905483 2.428588 1.444630 13 C 3.958375 2.876387 4.885335 1.409284 2.520137 14 C 2.849505 3.064748 5.842173 2.437162 3.843315 15 C 3.816121 3.957560 5.541753 2.910732 5.062571 16 C 1.743960 4.214714 7.143945 2.947351 4.269516 17 C 1.712051 6.230807 9.507612 4.975960 5.826903 18 C 2.545046 6.288031 8.787320 4.087484 5.376714 19 C 8.182209 11.524413 12.331959 8.000527 9.391462 20 C 3.977155 7.574301 9.512100 4.771696 6.162378 21 C 4.688870 8.671867 10.885266 6.117054 7.188248 22 C 6.062568 9.898059 11.696550 7.001316 8.136240 23 C 6.762526 10.169349 11.286017 6.792695 8.202936 24 C 6.296234 9.255366 9.967940 5.611061 7.319872 25 C 4.984104 7.932860 9.011482 4.467436 6.253280 26 C 5.187226 2.376981 3.627796 2.356043 2.952525 27 C 6.363625 3.627732 2.350642 2.646915 3.713127 28 C 7.526743 4.081850 1.345716 4.032919 4.676694 29 C 7.756282 3.621164 2.353080 4.945792 5.037406 30 C 6.828920 2.349263 3.611005 4.797280 4.504210 31 C 5.507298 1.361760 4.066254 3.683740 3.470163 32 H 8.117674 6.353015 6.193371 4.852029 3.121787 33 H 6.169410 2.934129 5.956964 4.725326 2.140147 34 H 4.127401 4.784702 5.734044 0.972638 3.419644 35 H 2.828256 2.349871 6.154978 3.355239 4.050667 36 H 2.444854 7.114773 10.583333 6.034395 6.705937 37 H 4.407407 8.686826 11.414519 6.634139 7.425364 38 H 6.757310 10.764126 12.753496 8.033597 8.996955 39 H 7.125540 9.697699 9.810631 5.783733 7.655314 40 H 4.931054 7.307524 7.984457 3.581506 5.720515 41 H 6.521923 4.516371 2.593031 2.249696 3.939144 42 H 8.789749 4.509937 2.593660 5.989010 6.000638 43 H 7.260835 2.560415 4.510914 5.765810 5.172750 44 H 3.613624 2.360610 6.402725 3.365202 2.060979 45 H 3.424891 3.923537 6.744311 2.602935 2.058559 46 H 4.302920 4.783896 5.468379 2.568396 5.234522 47 H 3.642871 4.545461 6.492676 3.906457 5.962582 48 H 4.702796 3.675081 4.774106 3.283505 5.237649 6 7 8 9 10 6 N 0.000000 7 N 2.277006 0.000000 8 N 4.753975 6.657991 0.000000 9 N 9.798108 11.992552 7.636545 0.000000 10 C 1.326841 1.358539 6.070312 10.827133 0.000000 11 C 2.217080 1.320726 5.765115 11.743512 2.082800 12 C 2.441262 3.601800 3.299219 10.002525 3.470491 13 C 3.185974 4.455595 2.969103 10.064661 4.226001 14 C 4.616563 5.871033 2.467628 10.060698 5.715674 15 C 5.665512 6.953085 3.131949 10.346702 6.732232 16 C 4.887490 6.453160 1.306198 8.886854 6.126924 17 C 6.287196 7.973345 2.314568 7.700149 7.546057 18 C 5.585603 7.518116 1.378316 6.834484 6.896460 19 C 8.779959 10.995995 6.468520 1.168791 9.859506 20 C 6.068873 8.178947 2.452927 5.372633 7.359138 21 C 7.083285 9.138457 3.737447 4.747347 8.323449 22 C 7.838970 9.964755 4.874409 3.405501 9.026678 23 C 7.715896 9.935812 5.078324 2.575529 8.872059 24 C 6.793128 9.059038 4.225850 3.583660 7.970534 25 C 5.910784 8.145915 2.843041 4.876727 7.170036 26 C 3.674727 4.273961 4.428524 11.431547 4.332131 27 C 4.022981 4.603995 5.191105 11.666805 4.503098 28 C 5.019864 5.065936 6.540233 13.000198 5.201259 29 C 5.653947 5.248144 7.210858 14.054098 5.715390 30 C 5.411792 4.955256 6.688573 13.870302 5.579479 31 C 4.483845 4.463826 5.361103 12.622395 4.918101 32 H 2.099413 2.148184 6.775746 10.819997 1.081070 33 H 3.244809 2.149570 6.141507 12.517185 3.144085 34 H 3.394909 5.369997 1.965949 8.247261 4.653110 35 H 5.066375 5.956556 3.322452 10.954090 6.041852 36 H 7.155464 8.800605 3.358294 7.626299 8.385356 37 H 7.477827 9.393539 4.091673 5.516927 8.698874 38 H 8.714802 10.784066 5.839070 3.318848 9.866717 39 H 6.989348 9.262563 4.860479 3.637405 8.097535 40 H 5.367623 7.596975 2.477995 5.726079 6.626035 41 H 3.915744 4.907350 4.940854 10.896340 4.501333 42 H 6.574509 5.944390 8.284008 15.069719 6.493868 43 H 6.192045 5.466546 7.446969 14.757528 6.273561 44 H 3.302668 3.926630 3.816477 10.742657 4.125743 45 H 2.632639 4.210041 2.667073 9.022878 3.827654 46 H 5.579873 7.111480 2.931000 9.615670 6.691712 47 H 6.624499 7.914377 3.440155 10.510465 7.725539 48 H 5.890981 6.898036 4.139807 11.310606 6.806978 11 12 13 14 15 11 C 0.000000 12 C 2.521819 0.000000 13 C 3.490674 1.555563 0.000000 14 C 4.766871 2.526331 1.565208 0.000000 15 C 5.948592 3.896559 2.552482 1.526674 0.000000 16 C 5.380422 2.871930 2.502588 1.498258 2.483992 17 C 6.963760 4.571083 4.755079 3.906337 4.723104 18 C 6.643041 4.230153 4.234536 3.656505 4.343805 19 C 10.689552 8.878647 8.915817 8.892193 9.193053 20 C 7.481691 5.233149 5.256936 4.912796 5.446927 21 C 8.465278 6.309176 6.524703 6.138661 6.738758 22 C 9.425056 7.397349 7.591758 7.330699 7.838901 23 C 9.520289 7.583550 7.618659 7.522455 7.878465 24 C 8.657001 6.716062 6.567355 6.564703 6.811146 25 C 7.604503 5.497632 5.303128 5.203233 5.514412 26 C 3.403410 2.547705 1.521984 2.532829 3.014131 27 C 4.089293 3.645918 2.534976 3.591891 3.618610 28 C 4.698364 4.788760 3.808498 4.740915 4.629782 29 C 4.766528 5.133052 4.350472 5.111333 5.120189 30 C 4.186583 4.420855 3.847384 4.431407 4.711312 31 C 3.466527 3.121465 2.558834 3.144778 3.697051 32 H 3.126243 4.457695 5.110906 6.621917 7.550169 33 H 1.081546 2.851036 3.778873 4.823677 6.025287 34 H 4.691404 2.642495 1.930390 2.489296 3.024972 35 H 4.734858 2.750141 2.165791 1.094162 2.153312 36 H 7.801864 5.501447 5.804099 4.943734 5.739824 37 H 8.636179 6.479962 6.830210 6.317846 7.029731 38 H 10.251776 8.275038 8.564340 8.268510 8.819651 39 H 8.972920 7.172559 6.901697 7.034633 7.145973 40 H 7.065429 4.984038 4.559742 4.563864 4.739669 41 H 4.542505 3.893488 2.730280 3.822507 3.725112 42 H 5.591792 6.183126 5.433875 6.160696 6.084356 43 H 4.671413 5.086589 4.695003 5.117402 5.453707 44 H 2.662373 1.091696 2.193567 2.681796 4.145019 45 H 3.281765 1.093171 2.162430 2.797696 4.176669 46 H 6.245343 4.183598 2.778051 2.162598 1.092279 47 H 6.844223 4.689397 3.507728 2.168522 1.092074 48 H 5.930020 4.244326 2.812742 2.169748 1.093446 16 17 18 19 20 16 C 0.000000 17 C 2.429699 0.000000 18 C 2.222471 1.376123 0.000000 19 C 7.722244 6.607863 5.690563 0.000000 20 C 3.583787 2.532717 1.462647 4.228064 0.000000 21 C 4.719904 3.014371 2.499821 3.716789 1.404122 22 C 5.970947 4.394167 3.767864 2.454694 2.423786 23 C 6.315623 5.207689 4.266591 1.424016 2.804055 24 C 5.522877 4.949605 3.756889 2.447837 2.425085 25 C 4.139661 3.773191 2.481053 3.712727 1.403665 26 C 3.844777 6.187538 5.727269 10.293820 6.746677 27 C 4.852085 7.201470 6.544315 10.563118 7.379237 28 C 6.104513 8.490294 7.896670 11.907913 8.761115 29 C 6.554073 8.931153 8.530052 12.938381 9.542261 30 C 5.851540 8.142793 7.927904 12.729952 9.070527 31 C 4.511505 6.777501 6.569920 11.474446 7.733646 32 H 6.979245 8.309263 7.556419 9.920445 7.846008 33 H 5.537787 7.143493 7.008906 11.440786 7.996918 34 H 2.470165 4.206768 3.196941 7.107784 3.803556 35 H 2.116094 4.249461 4.322693 9.786623 5.688878 36 H 3.489086 1.080814 2.220999 6.609510 2.940872 37 H 4.836237 2.713805 2.730188 4.583667 2.164696 38 H 6.863546 5.053506 4.643546 2.678888 3.407880 39 H 6.161877 5.893595 4.627309 2.668860 3.409315 40 H 3.750621 4.049045 2.680068 4.588220 2.151902 41 H 4.874309 7.120548 6.282494 9.819952 6.933682 42 H 7.617664 9.998406 9.607774 13.962400 10.615108 43 H 6.497680 8.691712 8.621502 13.610388 9.836217 44 H 3.066851 4.633857 4.614475 9.615590 5.778790 45 H 2.547203 3.780761 3.370098 7.905917 4.279596 46 H 2.762332 4.843074 4.174586 8.480246 5.037560 47 H 2.713228 4.587922 4.420689 9.368060 5.567956 48 H 3.437826 5.751732 5.396144 10.162004 6.490577 21 22 23 24 25 21 C 0.000000 22 C 1.382708 0.000000 23 C 2.413668 1.405233 0.000000 24 C 2.789994 2.428092 1.403061 0.000000 25 C 2.416073 2.788575 2.412334 1.383997 0.000000 26 C 8.036116 9.081186 9.034799 7.911743 6.692327 27 C 8.728911 9.644555 9.400527 8.163199 7.065960 28 C 10.111640 11.030530 10.766981 9.510785 8.435822 29 C 10.852790 11.870294 11.735449 10.537305 9.382941 30 C 10.313300 11.427459 11.454590 10.352844 9.113250 31 C 8.953342 10.088532 10.172649 9.120663 7.851193 32 H 8.769043 9.331627 9.055746 8.159697 7.516242 33 H 8.960256 10.014017 10.214997 9.382408 8.251056 34 H 5.157377 6.040859 5.864891 4.717665 3.524455 35 H 6.806796 8.071884 8.392583 7.519636 6.143609 36 H 2.906233 4.234283 5.280307 5.304852 4.312161 37 H 1.085733 2.131180 3.392119 3.875596 3.405616 38 H 2.145641 1.085074 2.159945 3.410440 3.873625 39 H 3.875266 3.411052 2.158257 1.085286 2.147380 40 H 3.397730 3.873503 3.397143 2.142935 1.084959 41 H 8.303450 9.105277 8.728011 7.435995 6.438733 42 H 11.931541 12.939525 12.778003 11.560401 10.426729 43 H 11.029117 12.194672 12.306958 11.254147 9.983525 44 H 6.753566 7.937799 8.280649 7.509489 6.245867 45 H 5.283345 6.359698 6.604848 5.833606 4.638818 46 H 6.390476 7.359776 7.230014 6.070585 4.857154 47 H 6.760153 7.896424 8.042025 7.075490 5.783407 48 H 7.800803 8.885997 8.871761 7.749383 6.482002 26 27 28 29 30 26 C 0.000000 27 C 1.395650 0.000000 28 C 2.409199 1.387158 0.000000 29 C 2.828497 2.431780 1.386929 0.000000 30 C 2.447390 2.790127 2.383887 1.390812 0.000000 31 C 1.396112 2.379507 2.720558 2.392748 1.384594 32 H 5.202883 5.159557 5.783710 6.404484 6.438016 33 H 3.520431 4.385219 4.835740 4.600165 3.775094 34 H 3.194132 3.604140 4.990343 5.875888 5.637147 35 H 2.734416 3.983806 4.933450 5.001184 4.073884 36 H 7.229658 8.270727 9.553102 9.957719 9.119263 37 H 8.347032 9.178340 10.544430 11.170333 10.507436 38 H 10.067852 10.677188 12.064265 12.872802 12.382730 39 H 8.131962 8.199364 9.497090 10.618334 10.575179 40 H 5.854231 6.109584 7.461282 8.462143 8.286969 41 H 2.148014 1.082808 2.149176 3.407336 3.872824 42 H 3.911949 3.406702 2.147419 1.083702 2.164606 43 H 3.414041 3.873631 3.381979 2.164996 1.084079 44 H 2.899336 4.191123 5.170885 5.234079 4.268617 45 H 3.467794 4.463131 5.705449 6.162166 5.487392 46 H 3.363714 3.648217 4.755886 5.508096 5.324655 47 H 4.014034 4.668875 5.591349 5.964081 5.466594 48 H 2.675967 3.103095 3.865785 4.257088 3.950859 31 32 33 34 35 31 C 0.000000 32 H 5.869069 0.000000 33 H 3.153370 4.158892 0.000000 34 H 4.436463 5.273575 5.271357 0.000000 35 H 2.821702 7.030646 4.545451 3.502125 0.000000 36 H 7.756716 9.127867 7.950506 5.245008 5.191035 37 H 9.128165 9.221434 9.027356 5.706426 6.834289 38 H 11.029191 10.155390 10.817998 7.076109 8.949179 39 H 9.417060 8.175602 9.764414 4.983172 8.050559 40 H 7.081454 6.986336 7.725636 2.689699 5.584742 41 H 3.368720 5.003964 5.039304 3.161649 4.463129 42 H 3.387430 7.105890 5.371767 6.928691 6.005250 43 H 2.136214 7.158537 4.036442 6.559095 4.560528 44 H 2.982579 5.175869 2.569985 3.562261 2.459048 45 H 4.161993 4.699929 3.717549 2.410593 3.196573 46 H 4.341436 7.394492 6.497505 2.573494 3.061095 47 H 4.498149 8.565936 6.835709 3.853651 2.514512 48 H 3.178115 7.626075 5.925704 3.676901 2.481155 36 37 38 39 40 36 H 0.000000 37 H 2.246473 0.000000 38 H 4.683122 2.455209 0.000000 39 H 6.327226 4.960840 4.306090 0.000000 40 H 4.793581 4.301858 4.958564 2.474151 0.000000 41 H 8.195249 8.864410 10.160735 7.367630 5.432616 42 H 11.020787 12.253122 13.946820 11.601882 9.487140 43 H 9.614299 11.138286 13.116870 11.530451 9.202704 44 H 5.481580 6.758113 8.751256 8.054263 5.813886 45 H 4.668853 5.455297 7.213179 6.377702 4.278946 46 H 5.873429 6.838619 8.385090 6.291664 3.981017 47 H 5.506328 6.958270 8.824803 7.486690 5.130302 48 H 6.766706 8.097654 9.879212 8.002945 5.636526 41 42 43 44 45 41 H 0.000000 42 H 4.290828 0.000000 43 H 4.956404 2.524818 0.000000 44 H 4.649618 6.245400 4.727063 0.000000 45 H 4.503823 7.223375 6.156429 1.767944 0.000000 46 H 3.431883 6.466096 6.182560 4.673952 4.319129 47 H 4.796564 6.876929 6.082466 4.787043 4.859957 48 H 3.404740 5.153979 4.692730 4.432267 4.757434 46 47 48 46 H 0.000000 47 H 1.773057 0.000000 48 H 1.771778 1.771108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386866 0.0700825 0.0656414 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0109077935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20963.chk" B after Tr= -0.011312 -0.002032 0.014345 Rot= 1.000000 0.000377 0.000404 0.000588 Ang= 0.09 deg. B after Tr= -0.014823 0.000222 0.013920 Rot= 1.000000 0.000396 0.000472 0.000744 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2793 1546. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2492 541. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28613226 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000841528 -0.003276761 -0.001764945 2 9 0.000899120 -0.001114729 -0.000217466 3 9 0.001454974 -0.000690792 -0.000914887 4 8 0.002093491 0.001651042 -0.003056397 5 7 -0.001154806 -0.000516788 -0.005118552 6 7 0.000336855 0.002281356 0.000836252 7 7 0.001999969 0.001076338 -0.000372577 8 7 -0.001974621 -0.001894665 0.001274988 9 7 0.009103360 -0.003177073 -0.003136742 10 6 0.001248750 -0.000658749 0.000144479 11 6 -0.001792890 -0.003131944 0.000895584 12 6 -0.000613944 -0.001716742 0.000588516 13 6 0.000405704 0.000738793 0.000399092 14 6 -0.000195055 0.000639083 -0.000347560 15 6 -0.000015462 0.000082849 -0.000458622 16 6 -0.001244807 0.003400972 0.000361660 17 6 0.001989832 0.002407030 0.000404200 18 6 -0.000613111 -0.001860781 0.001205803 19 6 -0.015617880 0.003788486 0.012584726 20 6 0.000185754 -0.000433256 -0.000525043 21 6 0.000354141 -0.000049304 -0.000535957 22 6 0.001193981 -0.001080619 0.002722371 23 6 0.006575478 -0.000692233 -0.009881241 24 6 -0.000992738 0.000823831 0.000079638 25 6 -0.000103311 0.000123351 -0.000912583 26 6 -0.000408938 0.000887514 0.001851158 27 6 0.000754854 0.000229958 0.000091558 28 6 -0.001840048 0.000770599 0.001397204 29 6 0.000190286 -0.000396271 -0.000400478 30 6 0.000202152 -0.000182146 -0.000319687 31 6 -0.000241337 0.001409690 0.002332343 32 1 0.000324717 0.000206269 0.000105941 33 1 -0.000590151 -0.000348113 0.000371651 34 1 -0.001039112 -0.000244656 0.001341917 35 1 -0.000408167 0.000120799 -0.000246353 36 1 0.000383334 0.000208484 -0.000114539 37 1 0.000136347 -0.000235388 -0.000093081 38 1 0.000190897 -0.000032094 -0.000155850 39 1 -0.000282762 0.000167786 0.000062376 40 1 -0.000184239 -0.000213453 0.000306209 41 1 -0.000113747 -0.000016084 -0.000348292 42 1 -0.000131580 0.000138508 -0.000060915 43 1 0.000137161 -0.000062232 -0.000003900 44 1 0.000381085 0.000642422 -0.000503512 45 1 -0.000054224 0.000491350 -0.000087830 46 1 0.000058082 -0.000202082 -0.000043486 47 1 -0.000055811 -0.000010150 -0.000037593 48 1 -0.000090055 -0.000049406 0.000300423 ------------------------------------------------------------------- Cartesian Forces: Max 0.015617880 RMS 0.002406006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021054811 RMS 0.001749277 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 7 8 9 10 11 12 13 15 16 17 18 19 14 ITU= 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00184 0.00388 0.00698 0.00924 Eigenvalues --- 0.00980 0.01209 0.01302 0.01350 0.01646 Eigenvalues --- 0.01804 0.01830 0.01871 0.02029 0.02048 Eigenvalues --- 0.02121 0.02127 0.02134 0.02154 0.02156 Eigenvalues --- 0.02174 0.02186 0.02199 0.02208 0.02213 Eigenvalues --- 0.02230 0.02232 0.02244 0.02255 0.02256 Eigenvalues --- 0.02274 0.02404 0.02475 0.02499 0.02601 Eigenvalues --- 0.03254 0.04215 0.04505 0.04818 0.05072 Eigenvalues --- 0.05536 0.05614 0.05644 0.05900 0.06043 Eigenvalues --- 0.07374 0.07985 0.09746 0.10015 0.12724 Eigenvalues --- 0.15181 0.15613 0.15961 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16004 0.16019 0.16097 0.16197 0.16561 Eigenvalues --- 0.18683 0.19694 0.20386 0.20702 0.22035 Eigenvalues --- 0.22403 0.22775 0.23220 0.23474 0.23707 Eigenvalues --- 0.23816 0.24369 0.24678 0.24794 0.24972 Eigenvalues --- 0.24999 0.25032 0.25230 0.25840 0.26593 Eigenvalues --- 0.28453 0.29512 0.29648 0.30027 0.30989 Eigenvalues --- 0.32681 0.32981 0.34338 0.34466 0.34496 Eigenvalues --- 0.34524 0.34625 0.34743 0.35052 0.35252 Eigenvalues --- 0.35383 0.35407 0.35440 0.35492 0.35533 Eigenvalues --- 0.35696 0.35930 0.36195 0.36347 0.36763 Eigenvalues --- 0.37931 0.39505 0.41429 0.41797 0.42287 Eigenvalues --- 0.43029 0.43602 0.45177 0.45303 0.46102 Eigenvalues --- 0.46611 0.46723 0.46947 0.47146 0.47520 Eigenvalues --- 0.47958 0.48010 0.48727 0.50683 0.51193 Eigenvalues --- 0.52787 0.53066 0.54078 0.55883 0.58717 Eigenvalues --- 0.62918 0.65762 1.22295 RFO step: Lambda=-2.17504364D-04 EMin= 4.73858489D-04 Quartic linear search produced a step of -0.99531. Iteration 1 RMS(Cart)= 0.18052973 RMS(Int)= 0.00792683 Iteration 2 RMS(Cart)= 0.01634841 RMS(Int)= 0.00036859 Iteration 3 RMS(Cart)= 0.00034118 RMS(Int)= 0.00019332 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00019332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29561 -0.00100 -0.00273 -0.00025 -0.00281 3.29280 R2 3.23531 0.00071 0.00041 -0.00472 -0.00441 3.23090 R3 2.57335 -0.00118 -0.00220 -0.00319 -0.00539 2.56797 R4 2.54304 0.00184 0.00345 0.01149 0.01494 2.55797 R5 2.66316 -0.00028 0.00096 0.00730 0.00826 2.67142 R6 1.83802 0.00146 0.00253 0.00509 0.00762 1.84564 R7 2.56594 0.00118 0.00158 0.00316 0.00480 2.57074 R8 2.55587 -0.00251 -0.00581 -0.00376 -0.00949 2.54639 R9 2.72996 -0.00009 0.00283 0.00777 0.01061 2.74056 R10 2.50737 0.00001 -0.00030 0.00084 0.00049 2.50786 R11 2.56727 0.00029 0.00180 -0.00033 0.00138 2.56865 R12 2.49581 0.00280 0.00480 0.00630 0.01110 2.50691 R13 2.46836 0.00216 0.00253 0.00009 0.00278 2.47114 R14 2.60464 0.00089 0.00114 0.00246 0.00355 2.60819 R15 2.20870 0.00335 0.00122 0.00065 0.00187 2.21057 R16 2.04293 0.00035 0.00077 0.00101 0.00178 2.04471 R17 2.04383 0.00023 0.00022 0.00085 0.00107 2.04489 R18 2.93959 -0.00332 -0.00690 0.00795 0.00104 2.94063 R19 2.06301 0.00001 -0.00015 0.00006 -0.00010 2.06291 R20 2.06579 -0.00027 -0.00130 -0.00006 -0.00135 2.06444 R21 2.95781 0.00293 0.00033 0.00001 0.00034 2.95816 R22 2.87613 -0.00282 -0.00400 -0.00686 -0.01086 2.86527 R23 2.88500 0.00029 0.00188 -0.00443 -0.00255 2.88245 R24 2.83130 0.00253 0.00395 -0.00090 0.00305 2.83434 R25 2.06767 0.00045 -0.00006 0.00012 0.00006 2.06773 R26 2.06411 0.00015 0.00047 -0.00046 0.00000 2.06411 R27 2.06372 0.00005 -0.00013 0.00205 0.00192 2.06565 R28 2.06631 -0.00031 -0.00069 -0.00023 -0.00092 2.06540 R29 2.60050 -0.00096 -0.00142 0.00032 -0.00129 2.59920 R30 2.04244 -0.00031 -0.00062 -0.00029 -0.00091 2.04153 R31 2.76400 0.00113 0.00188 -0.00048 0.00141 2.76541 R32 2.69100 0.00123 -0.00141 0.00077 -0.00063 2.69037 R33 2.65341 0.00048 0.00082 -0.00055 0.00027 2.65368 R34 2.65254 -0.00002 0.00092 -0.00304 -0.00212 2.65043 R35 2.61294 0.00059 0.00101 0.00220 0.00321 2.61615 R36 2.05174 -0.00024 -0.00086 -0.00026 -0.00112 2.05062 R37 2.65551 -0.00124 -0.00043 -0.00285 -0.00328 2.65222 R38 2.05049 -0.00019 -0.00077 -0.00094 -0.00171 2.04878 R39 2.65140 0.00073 0.00083 -0.00059 0.00024 2.65164 R40 2.61538 0.00100 0.00115 0.00171 0.00287 2.61825 R41 2.05089 -0.00033 -0.00074 -0.00168 -0.00242 2.04848 R42 2.05028 -0.00035 -0.00083 -0.00005 -0.00087 2.04940 R43 2.63740 0.00018 0.00052 -0.00066 -0.00015 2.63725 R44 2.63827 -0.00134 -0.00188 0.00015 -0.00172 2.63654 R45 2.62135 -0.00030 -0.00074 -0.00273 -0.00347 2.61788 R46 2.04621 -0.00020 -0.00030 0.00075 0.00044 2.04665 R47 2.62092 -0.00004 -0.00000 -0.00294 -0.00294 2.61797 R48 2.62825 0.00018 -0.00036 0.00203 0.00167 2.62993 R49 2.04790 0.00009 0.00020 -0.00051 -0.00032 2.04758 R50 2.61650 0.00045 0.00119 -0.00010 0.00110 2.61760 R51 2.04861 -0.00013 -0.00037 -0.00018 -0.00055 2.04806 A1 1.55923 0.00067 0.00103 0.00000 0.00153 1.56075 A2 1.86475 -0.00166 -0.00918 -0.01225 -0.02143 1.84332 A3 1.91587 -0.00049 -0.00094 -0.00049 -0.00165 1.91422 A4 2.11438 0.00253 0.00871 0.00855 0.01659 2.13097 A5 2.24625 -0.00200 -0.00660 -0.01530 -0.02233 2.22393 A6 1.77352 0.00119 0.00258 0.00160 0.00433 1.77785 A7 1.78081 -0.00019 -0.00102 0.00014 -0.00088 1.77993 A8 1.95017 0.00155 0.00310 0.00081 0.00443 1.95460 A9 2.02404 -0.00103 -0.00228 -0.00136 -0.00369 2.02035 A10 2.11216 0.00064 0.00197 0.00210 0.00405 2.11621 A11 2.14698 0.00038 0.00027 -0.00076 -0.00050 2.14648 A12 1.93030 0.00052 0.00183 0.00011 0.00206 1.93236 A13 2.14179 -0.00097 -0.00727 0.00198 -0.00540 2.13640 A14 2.21101 0.00045 0.00541 -0.00223 0.00307 2.21408 A15 1.99365 -0.00508 -0.02650 0.03478 0.00804 2.00169 A16 1.88301 0.00058 -0.00487 -0.02779 -0.03247 1.85054 A17 1.87819 0.00199 0.00859 0.01251 0.02066 1.89886 A18 1.93196 0.00094 0.00111 -0.00956 -0.00827 1.92369 A19 1.88815 0.00233 0.01813 -0.00511 0.01263 1.90078 A20 1.88550 -0.00055 0.00483 -0.00593 -0.00082 1.88468 A21 1.91807 0.00045 -0.00146 0.01630 0.01506 1.93313 A22 1.91864 0.00026 0.00676 -0.00075 0.00606 1.92470 A23 1.86609 0.00050 -0.00083 -0.00272 -0.00339 1.86270 A24 1.88667 0.00251 0.01691 -0.02338 -0.00654 1.88012 A25 1.95040 -0.00360 -0.02459 0.01769 -0.00692 1.94348 A26 1.92419 -0.00014 0.00289 -0.00664 -0.00393 1.92026 A27 1.94222 -0.00156 -0.00344 0.01163 0.00808 1.95030 A28 1.91174 0.00427 0.01006 0.01168 0.02168 1.93343 A29 1.88040 -0.00091 0.00044 -0.01223 -0.01169 1.86871 A30 1.92686 -0.00181 -0.00009 -0.00152 -0.00188 1.92498 A31 1.90911 0.00084 -0.00417 -0.00326 -0.00743 1.90168 A32 1.89225 -0.00081 -0.00287 -0.00707 -0.00987 1.88238 A33 1.92380 0.00024 0.00202 0.00738 0.00940 1.93321 A34 1.93223 -0.00002 -0.00048 -0.00238 -0.00288 1.92935 A35 1.93250 -0.00009 -0.00106 -0.00454 -0.00561 1.92689 A36 1.89414 -0.00008 -0.00035 -0.00065 -0.00100 1.89314 A37 1.89040 -0.00003 0.00078 0.00255 0.00334 1.89374 A38 1.88961 -0.00002 -0.00092 -0.00235 -0.00331 1.88630 A39 1.98940 -0.00155 -0.00203 -0.00082 -0.00338 1.98602 A40 2.14387 -0.00106 -0.00073 -0.01204 -0.01411 2.12976 A41 2.14874 0.00268 0.00391 0.01524 0.01777 2.16651 A42 1.92910 0.00091 0.00237 0.00268 0.00509 1.93419 A43 2.10304 -0.00028 -0.00129 -0.00243 -0.00362 2.09942 A44 2.25102 -0.00061 -0.00122 -0.00033 -0.00146 2.24956 A45 1.99569 -0.00148 -0.00331 -0.00340 -0.00669 1.98900 A46 2.08348 0.00192 0.00419 0.00397 0.00816 2.09164 A47 2.20386 -0.00043 -0.00075 -0.00091 -0.00166 2.20220 A48 2.11831 -0.00098 -0.00270 0.00124 -0.00150 2.11681 A49 2.09241 0.00161 0.00386 0.00068 0.00451 2.09692 A50 2.07246 -0.00063 -0.00116 -0.00194 -0.00310 2.06936 A51 2.10927 0.00110 0.00166 0.00070 0.00237 2.11164 A52 2.09858 -0.00052 -0.00129 0.00098 -0.00032 2.09826 A53 2.07526 -0.00058 -0.00035 -0.00164 -0.00200 2.07326 A54 2.09327 -0.00052 -0.00158 0.00057 -0.00101 2.09226 A55 2.09986 0.00042 0.00005 -0.00060 -0.00055 2.09930 A56 2.09005 0.00010 0.00153 0.00005 0.00157 2.09163 A57 2.10074 -0.00480 -0.00494 0.00101 -0.00393 2.09681 A58 2.09368 0.00482 0.00357 -0.00014 0.00342 2.09710 A59 2.08876 -0.00002 0.00138 -0.00086 0.00051 2.08927 A60 2.09246 0.00055 -0.00065 -0.00030 -0.00095 2.09151 A61 2.09020 -0.00021 0.00100 0.00073 0.00172 2.09192 A62 2.10052 -0.00034 -0.00034 -0.00043 -0.00078 2.09974 A63 2.11011 -0.00048 0.00037 0.00184 0.00221 2.11232 A64 2.07943 0.00022 0.00103 0.00052 0.00152 2.08095 A65 2.09363 0.00026 -0.00140 -0.00241 -0.00383 2.08980 A66 2.10466 0.00131 0.00157 0.00039 0.00199 2.10666 A67 2.13766 -0.00194 -0.00222 -0.00092 -0.00310 2.13456 A68 2.04085 0.00063 0.00043 0.00054 0.00100 2.04186 A69 2.09326 -0.00035 -0.00036 -0.00311 -0.00348 2.08979 A70 2.08770 0.00043 0.00180 0.00411 0.00591 2.09361 A71 2.10220 -0.00008 -0.00142 -0.00099 -0.00241 2.09979 A72 2.07093 -0.00029 -0.00139 -0.00435 -0.00574 2.06519 A73 2.07472 0.00013 0.00055 -0.00132 -0.00077 2.07396 A74 2.13753 0.00016 0.00084 0.00567 0.00651 2.14403 A75 2.06355 -0.00022 -0.00115 -0.00312 -0.00426 2.05929 A76 2.09840 0.00029 0.00205 0.00527 0.00731 2.10571 A77 2.12124 -0.00008 -0.00090 -0.00215 -0.00306 2.11817 A78 2.07890 0.00008 0.00083 -0.00052 0.00032 2.07922 A79 2.12136 -0.00011 -0.00104 -0.00281 -0.00387 2.11749 A80 2.08292 0.00003 0.00020 0.00331 0.00349 2.08641 A81 2.07788 -0.00078 -0.00063 -0.00487 -0.00555 2.07233 A82 2.05265 0.00109 0.00136 0.00371 0.00502 2.05767 A83 2.15227 -0.00030 -0.00059 0.00052 -0.00010 2.15218 A84 2.91028 0.02105 0.23333 0.01970 0.25303 3.16331 A85 3.16440 -0.00170 -0.02739 0.04884 0.02145 3.18585 D1 -0.03759 0.00190 0.03686 -0.01174 0.02505 -0.01254 D2 -3.12846 0.00036 -0.00699 -0.06345 -0.06945 3.08528 D3 0.04195 -0.00183 -0.03689 0.01268 -0.02409 0.01786 D4 -3.10749 -0.00054 -0.01106 0.00142 -0.00966 -3.11715 D5 1.21291 0.00242 0.02399 -0.01495 0.00906 1.22197 D6 -0.86156 -0.00109 -0.00018 0.00421 0.00395 -0.85761 D7 -2.95029 -0.00137 -0.00696 0.01422 0.00731 -2.94298 D8 0.01880 -0.00030 -0.00988 -0.00096 -0.01079 0.00801 D9 3.04674 -0.00017 0.00009 -0.06345 -0.06425 2.98249 D10 -0.02147 0.00034 0.01013 -0.00101 0.00913 -0.01234 D11 3.13268 0.00037 0.01268 0.01016 0.02299 -3.12751 D12 -3.03837 -0.00020 -0.00202 0.06543 0.06281 -2.97556 D13 0.11578 -0.00016 0.00053 0.07660 0.07667 0.19245 D14 -1.27215 -0.00169 -0.08454 0.15271 0.06810 -1.20405 D15 2.85497 0.00014 -0.06486 0.16217 0.09733 2.95229 D16 0.82442 -0.00054 -0.07244 0.17692 0.10468 0.92910 D17 1.73226 -0.00134 -0.07186 0.07879 0.00677 1.73903 D18 -0.42380 0.00050 -0.05218 0.08826 0.03600 -0.38781 D19 -2.45435 -0.00018 -0.05976 0.10300 0.04335 -2.41100 D20 -0.01103 0.00021 0.00699 0.00275 0.00961 -0.00142 D21 3.12721 -0.00002 0.00012 -0.00485 -0.00474 3.12247 D22 -0.00115 -0.00001 -0.00125 -0.00335 -0.00445 -0.00560 D23 -3.13931 0.00021 0.00576 0.00441 0.01016 -3.12915 D24 0.01342 -0.00018 -0.00532 0.00249 -0.00292 0.01050 D25 -3.14134 -0.00023 -0.00814 -0.00919 -0.01762 3.12422 D26 0.02179 -0.00129 -0.02564 0.00730 -0.01832 0.00347 D27 3.11250 0.00013 0.01833 0.05828 0.07740 -3.09328 D28 0.01183 -0.00024 -0.00389 0.00273 -0.00105 0.01079 D29 3.13593 0.00015 0.00663 -0.01680 -0.01015 3.12578 D30 1.18882 0.00032 0.01321 0.11686 0.13015 1.31896 D31 -3.00036 0.00242 0.03103 0.11133 0.14240 -2.85796 D32 -0.87991 0.00167 0.03025 0.09853 0.12898 -0.75093 D33 -2.96492 -0.00190 -0.01103 0.09825 0.08720 -2.87771 D34 -0.87091 0.00021 0.00679 0.09272 0.09946 -0.77145 D35 1.24954 -0.00055 0.00601 0.07992 0.08604 1.33557 D36 -0.90218 -0.00061 0.00671 0.08247 0.08903 -0.81315 D37 1.19183 0.00149 0.02454 0.07694 0.10128 1.29311 D38 -2.97091 0.00073 0.02375 0.06414 0.08786 -2.88305 D39 -0.99103 0.00041 -0.00418 -0.03918 -0.04347 -1.03450 D40 1.14445 0.00002 0.00031 -0.02534 -0.02497 1.11948 D41 -3.08377 0.00088 0.00268 -0.03434 -0.03172 -3.11548 D42 -3.08468 -0.00181 -0.01698 -0.04435 -0.06137 3.13714 D43 -0.94920 -0.00220 -0.01249 -0.03051 -0.04287 -0.99207 D44 1.10577 -0.00134 -0.01012 -0.03951 -0.04962 1.05616 D45 1.06194 0.00110 0.00070 -0.04697 -0.04634 1.01560 D46 -3.08577 0.00070 0.00519 -0.03313 -0.02783 -3.11360 D47 -1.03080 0.00157 0.00756 -0.04213 -0.03458 -1.06538 D48 0.04139 0.00065 -0.02144 0.02955 0.00814 0.04952 D49 -3.09805 0.00089 -0.00020 0.02277 0.02259 -3.07546 D50 2.14081 -0.00059 -0.03776 0.05813 0.02036 2.16118 D51 -0.99862 -0.00035 -0.01652 0.05135 0.03482 -0.96380 D52 -2.04376 0.00011 -0.03072 0.03578 0.00505 -2.03871 D53 1.09999 0.00035 -0.00948 0.02900 0.01950 1.11949 D54 1.01684 0.00157 0.00510 0.03581 0.04089 1.05773 D55 3.11273 0.00160 0.00567 0.03825 0.04390 -3.12656 D56 -1.07456 0.00150 0.00350 0.03076 0.03426 -1.04030 D57 -1.10988 -0.00155 -0.00527 0.01411 0.00886 -1.10102 D58 0.98601 -0.00152 -0.00470 0.01656 0.01187 0.99788 D59 3.08191 -0.00162 -0.00687 0.00906 0.00222 3.08413 D60 3.09247 0.00002 0.00089 0.02576 0.02663 3.11910 D61 -1.09482 0.00006 0.00146 0.02821 0.02964 -1.06518 D62 1.00108 -0.00004 -0.00071 0.02071 0.01999 1.02107 D63 2.19912 0.00097 0.04499 0.09459 0.13959 2.33871 D64 -0.88714 -0.00057 -0.00282 0.03873 0.03586 -0.85128 D65 -1.93945 0.00069 0.04740 0.11604 0.16348 -1.77597 D66 1.25747 -0.00085 -0.00041 0.06019 0.05974 1.31722 D67 0.15158 0.00013 0.04049 0.10677 0.14732 0.29889 D68 -2.93468 -0.00141 -0.00732 0.05092 0.04358 -2.89110 D69 -0.03983 0.00163 0.03145 -0.01156 0.01975 -0.02008 D70 3.12067 0.00119 0.02006 0.00950 0.02943 -3.13308 D71 3.11045 0.00020 0.00282 0.00094 0.00375 3.11421 D72 -0.01222 -0.00024 -0.00857 0.02200 0.01343 0.00120 D73 3.00608 -0.00025 0.00411 0.00137 0.00556 3.01164 D74 -0.13727 -0.00021 0.00625 -0.01396 -0.00765 -0.14492 D75 -0.15529 0.00018 0.01599 -0.02072 -0.00478 -0.16007 D76 2.98454 0.00022 0.01813 -0.03604 -0.01799 2.96655 D77 3.13172 0.00011 0.00631 -0.01346 -0.00713 3.12458 D78 -0.02278 0.00013 0.00853 -0.01004 -0.00148 -0.02427 D79 -0.00813 0.00007 0.00419 0.00169 0.00587 -0.00227 D80 3.12055 0.00009 0.00641 0.00511 0.01152 3.13207 D81 -3.13230 -0.00016 -0.00746 0.01773 0.01030 -3.12200 D82 0.00299 -0.00015 -0.00692 0.00733 0.00041 0.00340 D83 0.00758 -0.00012 -0.00537 0.00281 -0.00256 0.00502 D84 -3.14032 -0.00011 -0.00484 -0.00759 -0.01244 3.13042 D85 0.00317 -0.00001 -0.00024 -0.00360 -0.00384 -0.00067 D86 3.14007 -0.00001 -0.00054 -0.00028 -0.00082 3.13925 D87 -3.12569 -0.00003 -0.00243 -0.00699 -0.00942 -3.13510 D88 0.01122 -0.00003 -0.00273 -0.00368 -0.00640 0.00482 D89 -3.14048 0.00003 -0.00257 0.00000 -0.00257 3.14013 D90 0.00249 -0.00000 -0.00261 0.00108 -0.00154 0.00095 D91 0.00578 0.00003 -0.00228 -0.00329 -0.00557 0.00021 D92 -3.13444 0.00000 -0.00232 -0.00221 -0.00453 -3.13897 D93 3.13992 -0.00007 0.00142 0.00442 0.00583 -3.13743 D94 -0.00006 -0.00000 0.00186 0.00720 0.00905 0.00899 D95 -0.00304 -0.00005 0.00146 0.00335 0.00479 0.00175 D96 3.14016 0.00002 0.00189 0.00612 0.00801 -3.13501 D97 -0.00206 0.00010 0.00258 -0.00532 -0.00273 -0.00479 D98 -3.13729 0.00010 0.00203 0.00516 0.00718 -3.13011 D99 3.13791 0.00004 0.00214 -0.00811 -0.00596 3.13195 D100 0.00268 0.00003 0.00159 0.00236 0.00395 0.00663 D101 -3.13699 -0.00004 0.01292 -0.00529 0.00762 -3.12938 D102 -0.00298 0.00018 0.01823 -0.00300 0.01524 0.01226 D103 0.00256 -0.00027 -0.00721 0.00113 -0.00610 -0.00354 D104 3.13657 -0.00006 -0.00190 0.00342 0.00152 3.13809 D105 0.02393 -0.00036 -0.01804 0.02979 0.01171 0.03564 D106 3.13496 0.00007 -0.01179 0.00463 -0.00714 3.12782 D107 -3.11558 -0.00012 0.00245 0.02324 0.02565 -3.08992 D108 -0.00455 0.00030 0.00870 -0.00192 0.00680 0.00225 D109 3.13847 0.00016 0.00306 0.00161 0.00466 -3.14005 D110 -0.00091 0.00008 0.00213 -0.00040 0.00173 0.00082 D111 0.00452 -0.00006 -0.00230 -0.00072 -0.00302 0.00150 D112 -3.13486 -0.00014 -0.00322 -0.00273 -0.00595 -3.14081 D113 -3.13841 0.00003 0.00110 -0.00167 -0.00057 -3.13898 D114 0.00094 -0.00004 -0.00051 -0.00313 -0.00364 -0.00270 D115 0.00096 0.00011 0.00202 0.00033 0.00237 0.00333 D116 3.14032 0.00004 0.00041 -0.00112 -0.00071 3.13961 D117 -0.00275 -0.00009 -0.00078 -0.00103 -0.00182 -0.00457 D118 3.13551 -0.00003 -0.00185 -0.00896 -0.01081 3.12471 D119 3.14111 -0.00001 0.00084 0.00043 0.00126 -3.14081 D120 -0.00381 0.00004 -0.00023 -0.00750 -0.00772 -0.01153 D121 3.11615 0.00027 0.00140 -0.02306 -0.02172 3.09443 D122 0.00471 -0.00012 -0.00475 0.00189 -0.00285 0.00187 D123 -0.02218 0.00022 0.00244 -0.01530 -0.01288 -0.03507 D124 -3.13362 -0.00017 -0.00370 0.00966 0.00599 -3.12763 Item Value Threshold Converged? Maximum Force 0.021055 0.000002 NO RMS Force 0.001749 0.000001 NO Maximum Displacement 1.274566 0.000006 NO RMS Displacement 0.183911 0.000004 NO Predicted change in Energy=-1.075557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.847591 8.134007 6.763778 2 9 0 -1.653055 11.032396 3.012104 3 9 0 2.384940 9.128515 -0.074765 4 8 0 1.242790 8.340300 4.509699 5 7 0 1.060428 11.423850 4.916238 6 7 0 2.400587 11.239777 5.060171 7 7 0 1.969038 13.198572 3.986157 8 7 0 -0.408119 7.357858 6.587392 9 7 0 3.454167 3.718479 12.074542 10 6 0 2.889180 12.332207 4.486526 11 6 0 0.828506 12.583685 4.270699 12 6 0 0.101678 10.380835 5.226272 13 6 0 0.124817 9.166627 4.253308 14 6 0 -1.202586 8.363529 4.461819 15 6 0 -1.278496 7.148851 3.542353 16 6 0 -1.350150 7.942110 5.893685 17 6 0 -2.141224 7.361298 8.115479 18 6 0 -0.832681 7.024945 7.857768 19 6 0 2.723893 4.316096 11.383208 20 6 0 0.080894 6.343485 8.775649 21 6 0 -0.262321 6.128513 10.120251 22 6 0 0.598284 5.465438 10.978314 23 6 0 1.833856 4.997120 10.505195 24 6 0 2.189155 5.205685 9.163851 25 6 0 1.320034 5.873622 8.316418 26 6 0 0.237454 9.617685 2.810107 27 6 0 1.275650 9.157766 1.998782 28 6 0 1.367709 9.594221 0.687236 29 6 0 0.465198 10.482888 0.125990 30 6 0 -0.571965 10.953021 0.926048 31 6 0 -0.664235 10.514854 2.236849 32 1 0 3.954790 12.514871 4.443416 33 1 0 -0.171173 12.939154 4.057985 34 1 0 1.062665 7.913672 5.369598 35 1 0 -2.028463 9.041004 4.224723 36 1 0 -2.720868 7.193330 9.011536 37 1 0 -1.210469 6.488477 10.506219 38 1 0 0.322595 5.307632 12.014904 39 1 0 3.140209 4.839639 8.794288 40 1 0 1.591597 6.024550 7.277376 41 1 0 2.004866 8.462403 2.395886 42 1 0 0.572176 10.802173 -0.903892 43 1 0 -1.299195 11.661585 0.547007 44 1 0 -0.879607 10.858850 5.209808 45 1 0 0.286016 10.023939 6.242197 46 1 0 -0.452169 6.462111 3.738947 47 1 0 -2.218498 6.611733 3.693188 48 1 0 -1.229668 7.459650 2.495652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889032 0.000000 3 F 8.667993 5.427608 0.000000 4 O 4.674896 4.228013 4.789896 0.000000 5 N 5.432227 3.337956 5.650930 3.115576 0.000000 6 N 6.331782 4.546383 5.552048 3.170249 1.360376 7 N 7.520965 4.331357 5.764497 4.940075 2.200059 8 N 2.566037 5.275868 7.437792 2.829753 4.634834 9 N 9.349506 12.716323 13.342316 9.136644 10.786290 10 C 7.464671 4.949275 5.596720 4.318155 2.086648 11 C 6.287191 3.185702 5.765739 4.270254 1.347489 12 C 4.013770 2.899337 5.906148 2.445280 1.450243 13 C 4.025416 2.860508 4.882810 1.413654 2.531778 14 C 2.838615 3.070415 5.834050 2.445955 3.833184 15 C 3.716203 3.937433 5.515739 2.951642 5.062977 16 C 1.742475 4.236169 7.140087 2.966026 4.346125 17 C 1.709717 6.305530 9.523094 5.040997 6.081945 18 C 2.546899 6.341383 8.814941 4.152988 5.620216 19 C 8.182727 11.590588 12.432193 8.101420 9.752383 20 C 3.978645 7.629608 9.560066 4.851351 6.454816 21 C 4.687381 8.746883 10.952002 6.215758 7.541353 22 C 6.062808 9.975974 11.780528 7.107968 8.512639 23 C 6.764186 10.233744 11.371353 6.890006 8.552046 24 C 6.301129 9.303608 10.038872 5.690566 7.614579 25 C 4.988901 7.974205 9.063129 4.536692 6.514111 26 C 5.229753 2.369860 3.629527 2.351813 2.894012 27 C 6.383916 3.621929 2.351803 2.640840 3.700406 28 C 7.538258 4.074110 1.353620 4.024816 4.618054 29 C 7.781519 3.621962 2.357973 4.940874 4.917945 30 C 6.870547 2.350891 3.615762 4.791890 4.336820 31 C 5.561345 1.358909 4.069763 3.678489 3.313588 32 H 8.417152 5.974471 5.860529 4.978592 3.129092 33 H 6.129761 2.631647 6.175298 4.832473 2.132976 34 H 4.157209 4.760184 5.732831 0.976669 3.539334 35 H 2.817874 2.361572 6.162093 3.357573 3.961994 36 H 2.439949 7.202211 10.600712 6.106772 6.997641 37 H 4.403840 8.775240 11.482769 6.738396 7.795048 38 H 6.753725 10.850185 12.845720 8.146897 9.399126 39 H 7.129487 9.734437 9.880536 5.849148 7.919381 40 H 4.941658 7.334768 8.019849 3.625520 5.916887 41 H 6.537022 4.512757 2.586944 2.250305 4.001787 42 H 8.809488 4.509953 2.602824 5.984773 5.873566 43 H 7.313657 2.568618 4.513967 5.761558 4.971370 44 H 3.703047 2.336288 6.448104 3.367167 2.041848 45 H 3.696402 3.900061 6.716493 2.598386 2.077891 46 H 4.205101 4.780997 5.450074 2.644719 5.319099 47 H 3.484479 4.508422 6.459358 3.954131 5.950099 48 H 4.614036 3.634625 4.738940 3.308320 5.178674 6 7 8 9 10 6 N 0.000000 7 N 2.275218 0.000000 8 N 5.028969 6.821381 0.000000 9 N 10.338344 12.549890 7.633553 0.000000 10 C 1.327101 1.359271 6.326925 11.493194 0.000000 11 C 2.213774 1.326598 5.848554 12.099006 2.087152 12 C 2.459746 3.600633 3.354241 10.125461 3.482133 13 C 3.182469 4.441745 3.000603 10.096464 4.209156 14 C 4.649052 5.801990 2.482059 10.060586 5.700313 15 C 5.707459 6.880593 3.173878 10.342330 6.717750 16 C 5.063336 6.502773 1.307671 8.895140 6.262984 17 C 6.708618 8.247383 2.310566 7.762261 7.948850 18 C 6.003781 7.807219 1.380195 6.862285 7.306474 19 C 9.382040 11.583805 6.485496 1.169781 10.575896 20 C 6.569584 8.573012 2.461006 5.399289 7.883391 21 C 7.669453 9.622463 3.743479 4.841466 8.953024 22 C 8.462607 10.515255 4.886133 3.522732 9.723377 23 C 8.303026 10.477592 5.093988 2.592909 9.546811 24 C 7.300353 9.525923 4.244504 3.504877 8.553053 25 C 6.369172 8.533888 2.859894 4.829354 7.670959 26 C 3.517544 4.147798 4.448760 11.444545 4.148574 27 C 3.869413 4.556156 5.208656 11.655588 4.343895 28 C 4.785107 4.922989 6.554901 12.982618 4.924027 29 C 5.353948 4.953521 7.230368 14.052013 5.320709 30 C 5.099928 4.567654 6.708418 13.886586 5.153512 31 C 4.229633 4.146872 5.381398 12.646428 4.581548 32 H 2.102808 2.149359 7.087058 11.655952 1.082011 33 H 3.241328 2.157072 6.132284 12.744768 3.149253 34 H 3.598438 5.537652 1.988758 8.262881 4.862039 35 H 5.014884 5.772547 3.322755 10.954823 5.923156 36 H 7.629962 9.127573 3.354452 7.719303 8.851917 37 H 8.079234 9.881591 4.093506 5.647243 9.337720 38 H 9.374257 11.377103 5.847670 3.512222 10.611715 39 H 7.446640 9.713986 4.878775 3.480752 8.646295 40 H 5.724426 7.901972 2.500530 5.639143 7.018483 41 H 3.868955 4.996152 4.960972 10.875737 4.486443 42 H 6.253369 5.621968 8.303230 15.064008 6.063506 43 H 5.851065 4.987127 7.470096 14.784162 5.788958 44 H 3.305626 3.884121 3.791700 10.811617 4.110678 45 H 2.710509 4.242708 2.776504 9.154904 3.897043 46 H 5.719260 7.162629 2.986292 9.605681 6.795698 47 H 6.680073 7.810745 3.494366 10.526022 7.709837 48 H 5.834798 6.737103 4.174643 11.299991 6.683585 11 12 13 14 15 11 C 0.000000 12 C 2.508774 0.000000 13 C 3.488806 1.556114 0.000000 14 C 4.687385 2.520916 1.565389 0.000000 15 C 5.874297 3.896944 2.558547 1.525326 0.000000 16 C 5.378182 2.915582 2.523054 1.499869 2.482570 17 C 7.132669 4.742967 4.828097 3.903171 4.658639 18 C 6.821012 4.365753 4.300667 3.668938 4.340151 19 C 11.069477 9.031330 9.006571 8.927742 9.247844 20 C 7.732632 5.375752 5.331382 4.933257 5.466621 21 C 8.779317 6.493517 6.618235 6.156074 6.733680 22 C 9.783382 7.582463 7.690818 7.355731 7.851733 23 C 9.870950 7.736398 7.706601 7.554805 7.924509 24 C 8.957075 6.829660 6.638071 6.601893 6.884892 25 C 7.850757 5.598960 5.364819 5.236524 5.583033 26 C 3.358546 2.537456 1.516235 2.524832 2.988214 27 C 4.135029 3.645654 2.531281 3.583158 3.597501 28 C 4.697749 4.777493 3.800590 4.729534 4.597165 29 C 4.660896 5.114238 4.345475 5.106133 5.082106 30 C 3.975811 4.390116 3.840230 4.427734 4.670754 31 C 3.262650 3.088888 2.550769 3.141419 3.662189 32 H 3.131808 4.473639 5.090734 6.620612 7.549395 33 H 1.082110 2.825657 3.789158 4.707785 5.917740 34 H 4.803273 2.651589 1.922383 2.481490 3.066726 35 H 4.551371 2.708459 2.157131 1.094193 2.146700 36 H 8.008092 5.696945 5.884944 4.937051 5.656358 37 H 8.954926 6.689546 6.932126 6.328559 6.995438 38 H 10.638121 8.477719 8.670255 8.289377 8.816898 39 H 9.261592 7.257290 6.959592 7.074458 7.241563 40 H 7.255665 5.040248 4.600987 4.604958 4.842714 41 H 4.678003 3.913257 2.735056 3.816491 3.717562 42 H 5.478674 6.162613 5.428798 6.155292 6.044902 43 H 4.386714 5.049583 4.689274 5.119791 5.416391 44 H 2.602812 1.091645 2.188007 2.624963 4.087005 45 H 3.276187 1.092455 2.171784 2.853532 4.242992 46 H 6.276668 4.227916 2.812808 2.168192 1.092280 47 H 6.729188 4.683982 3.511744 2.166024 1.093093 48 H 5.800225 4.214509 2.799600 2.164150 1.092961 16 17 18 19 20 16 C 0.000000 17 C 2.428891 0.000000 18 C 2.228585 1.375439 0.000000 19 C 7.738260 6.604594 5.693488 0.000000 20 C 3.592938 2.531713 1.463390 4.230262 0.000000 21 C 4.726137 3.011502 2.499546 3.714484 1.404266 22 C 5.981953 4.392609 3.770615 2.450130 2.427014 23 C 6.330631 5.205895 4.269820 1.423680 2.806582 24 C 5.541542 4.949538 3.761256 2.450073 2.426944 25 C 4.156700 3.772779 2.483966 3.715092 1.402546 26 C 3.851816 6.236695 5.774632 10.382065 6.806804 27 C 4.852104 7.233002 6.581923 10.658641 7.434619 28 C 6.101092 8.513363 7.928393 12.004234 8.811674 29 C 6.558760 8.964915 8.568679 13.032881 9.596820 30 C 5.860766 8.188466 7.971606 12.816538 9.126352 31 C 4.523487 6.832620 6.618351 11.556811 7.791755 32 H 7.152329 8.786623 8.044686 10.811833 8.477106 33 H 5.452543 7.173342 7.060723 11.678930 8.113122 34 H 2.469240 4.255571 3.251640 7.201787 3.876925 35 H 2.110239 4.239352 4.323587 9.805791 5.695342 36 H 3.487197 1.080333 2.219186 6.599146 2.937303 37 H 4.838185 2.709937 2.728519 4.579034 2.164142 38 H 6.870799 5.049105 4.643878 2.673652 3.409425 39 H 6.180789 5.891780 4.629955 2.673934 3.409004 40 H 3.774322 4.052562 2.686032 4.588983 2.151457 41 H 4.874570 7.149562 6.320610 9.923750 6.992343 42 H 7.621177 10.027523 9.644053 14.059584 10.668400 43 H 6.513375 8.745470 8.669677 13.695426 9.894311 44 H 3.032568 4.718842 4.659691 9.690392 5.833207 45 H 2.670676 4.060830 3.585460 8.059325 4.472829 46 H 2.763993 4.776554 4.174476 8.551460 5.066221 47 H 2.714059 4.486032 4.408510 9.425157 5.584852 48 H 3.434226 5.694126 5.394336 10.222584 6.511664 21 22 23 24 25 21 C 0.000000 22 C 1.384407 0.000000 23 C 2.412922 1.403496 0.000000 24 C 2.788556 2.427060 1.403189 0.000000 25 C 2.413013 2.788052 2.413092 1.385516 0.000000 26 C 8.115559 9.170113 9.116605 7.977778 6.746068 27 C 8.803408 9.732632 9.485865 8.233569 7.120400 28 C 10.180859 11.115087 10.850942 9.580554 8.488200 29 C 10.925892 11.956817 11.819254 10.606782 9.437117 30 C 10.387739 11.512216 11.533464 10.417152 9.165016 31 C 9.030479 10.173681 10.249458 9.182182 7.901867 32 H 9.528696 10.181628 9.887371 8.878298 8.127008 33 H 9.118344 10.214669 10.424133 9.562821 8.383298 34 H 5.245101 6.137361 5.956120 4.795678 3.593298 35 H 6.808752 8.080561 8.409211 7.542742 6.163335 36 H 2.899575 4.227363 5.272558 5.299269 4.307401 37 H 1.085140 2.130979 3.389994 3.873622 3.402458 38 H 2.146085 1.084170 2.158599 3.409244 3.872213 39 H 3.872542 3.409249 2.158369 1.084006 2.147212 40 H 3.395549 3.872496 3.396044 2.141589 1.084497 41 H 8.381706 9.198823 8.820335 7.513023 6.497959 42 H 12.002966 13.025677 12.863037 11.631627 10.481603 43 H 11.105719 12.280263 12.385339 11.318005 10.036165 44 H 6.846136 8.034222 8.352478 7.550498 6.272315 45 H 5.523977 6.580901 6.770368 5.947569 4.753601 46 H 6.392837 7.382767 7.290694 6.163179 4.943709 47 H 6.735523 7.894386 8.089004 7.164672 5.868583 48 H 7.800141 8.903587 8.921996 7.825189 6.549640 26 27 28 29 30 26 C 0.000000 27 C 1.395573 0.000000 28 C 2.405121 1.385323 0.000000 29 C 2.829298 2.433131 1.385371 0.000000 30 C 2.447031 2.790587 2.380274 1.391698 0.000000 31 C 1.395199 2.379394 2.716186 2.394236 1.385173 32 H 4.987983 4.942083 5.415909 5.911546 5.941613 33 H 3.571601 4.542302 4.991862 4.679615 3.730200 34 H 3.183649 3.599380 4.984156 5.869690 5.626259 35 H 2.732779 3.985676 4.934962 5.009690 4.081478 36 H 7.286075 8.307219 9.579912 9.996257 9.172142 37 H 8.433182 9.256478 10.616264 11.247770 10.588651 38 H 10.164255 10.772862 12.156610 12.967262 12.475311 39 H 8.189391 8.264485 9.564104 10.683695 10.633103 40 H 5.890739 6.146578 7.498174 8.502227 8.325275 41 H 2.151743 1.083041 2.146268 3.406665 3.873456 42 H 3.912651 3.409466 2.150281 1.083533 2.163444 43 H 3.414739 3.873833 3.377283 2.163253 1.083789 44 H 2.923505 4.224868 5.206090 5.272101 4.295825 45 H 3.456391 4.442545 5.675588 6.136019 5.464500 46 H 3.360947 3.644186 4.736561 5.482852 5.300474 47 H 3.980864 4.643530 5.549041 5.908719 5.405083 48 H 2.628392 3.067099 3.817477 4.198552 3.885855 31 32 33 34 35 31 C 0.000000 32 H 5.495853 0.000000 33 H 3.071950 4.165590 0.000000 34 H 4.422945 5.513006 5.338366 0.000000 35 H 2.825773 6.922059 4.321216 3.483775 0.000000 36 H 7.820400 9.682507 8.003319 5.300729 5.177538 37 H 9.213716 9.987738 9.179929 5.795101 6.829472 38 H 11.122021 11.066371 11.036145 7.176297 8.952790 39 H 9.470051 8.860182 9.949872 5.049195 8.077596 40 H 7.117480 7.465941 7.828383 2.736452 5.614491 41 H 3.370749 4.941364 5.247763 3.167303 4.466225 42 H 3.387553 6.555083 5.453391 6.923921 6.013962 43 H 2.138629 6.596550 3.902767 6.548482 4.574372 44 H 3.000534 5.167316 2.481177 3.531575 2.365339 45 H 4.145695 4.785421 3.671277 2.412020 3.223845 46 H 4.327354 7.520204 6.490980 2.657211 3.061269 47 H 4.446460 8.574344 6.660396 3.907867 2.493993 48 H 3.117846 7.498510 5.795366 3.704118 2.475569 36 37 38 39 40 36 H 0.000000 37 H 2.238794 0.000000 38 H 4.673194 2.453734 0.000000 39 H 6.319753 4.957597 4.304687 0.000000 40 H 4.792777 4.300259 4.956663 2.470473 0.000000 41 H 8.228605 8.944957 10.261974 7.439958 5.472007 42 H 11.053669 12.327872 14.040924 11.670531 9.528800 43 H 9.676503 11.222960 13.210435 11.587273 9.242873 44 H 5.592801 6.874707 8.864008 8.077024 5.809659 45 H 4.972217 5.737669 7.454464 6.444886 4.332580 46 H 5.786352 6.809675 8.391933 6.410465 4.109613 47 H 5.373589 6.888302 8.798227 7.607712 5.263840 48 H 6.689645 8.069246 9.882149 8.101426 5.734451 41 42 43 44 45 41 H 0.000000 42 H 4.291347 0.000000 43 H 4.956808 2.519072 0.000000 44 H 4.688422 6.283964 4.749964 0.000000 45 H 4.492988 7.194033 6.134327 1.766799 0.000000 46 H 3.441221 6.437498 6.159583 4.655904 4.415631 47 H 4.790071 6.817682 6.020347 4.704335 4.940970 48 H 3.387873 5.096666 4.632311 4.363914 4.786385 46 47 48 46 H 0.000000 47 H 1.773245 0.000000 48 H 1.773520 1.769418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2427039 0.0678065 0.0640626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4971539870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.049964 -0.018639 0.014640 Rot= 0.999998 0.000673 -0.000195 0.001736 Ang= 0.21 deg. B after Tr= -0.025004 -0.019136 0.003275 Rot= 0.999999 0.000399 -0.000304 0.000917 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2542 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3093 1672. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28844745 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000953568 -0.000399323 -0.000873779 2 9 -0.002472490 -0.000601366 -0.000080188 3 9 -0.002568761 0.001359133 0.001816734 4 8 -0.002723403 0.001312398 0.003555699 5 7 0.000650384 -0.004393963 -0.002270062 6 7 0.000166134 -0.002059357 -0.000429873 7 7 -0.002331864 -0.000504393 0.000915485 8 7 0.000047668 -0.000235713 -0.000657154 9 7 -0.000490940 0.002010279 0.000495526 10 6 -0.002085474 0.000284360 0.001141892 11 6 0.002532074 0.003052510 -0.001804566 12 6 0.000569264 0.001803536 0.001305792 13 6 0.000678777 -0.000596076 0.000842063 14 6 0.001307084 0.002466311 0.000545758 15 6 -0.000825982 -0.000807058 -0.000574571 16 6 -0.000544586 -0.000779050 0.001113007 17 6 0.000589781 0.000710189 0.001407106 18 6 -0.000519027 -0.000062131 -0.001157795 19 6 0.000550229 -0.003579222 -0.001569492 20 6 -0.000515445 -0.000199765 0.000200717 21 6 0.000261134 -0.000374350 0.000646100 22 6 -0.001106070 0.000844510 -0.000785352 23 6 0.000671281 0.001156937 0.000970258 24 6 -0.000722069 0.000767728 -0.000166472 25 6 0.001161709 -0.001024321 -0.000359998 26 6 0.000959710 0.001933830 -0.000420786 27 6 -0.000376350 -0.000527580 0.000386612 28 6 0.003604931 -0.001881151 -0.003100261 29 6 -0.001293642 0.000250081 0.000451765 30 6 0.000452950 -0.000043583 -0.000246800 31 6 0.002454554 0.001551013 0.000347632 32 1 -0.000327611 -0.000284035 0.000058096 33 1 0.000496208 -0.000588255 -0.000777762 34 1 0.001468828 0.000032652 -0.001680751 35 1 -0.000654924 0.000098652 -0.000716054 36 1 0.000187585 0.000051669 0.000296316 37 1 -0.000135488 0.000280393 -0.000009810 38 1 -0.000041017 0.000035600 0.000340155 39 1 0.000558923 -0.000001546 -0.000084287 40 1 0.000032934 0.000233201 -0.000060470 41 1 -0.000362141 0.000381889 -0.000104586 42 1 0.000253405 -0.000157615 -0.000076207 43 1 -0.000260095 -0.000018096 0.000203495 44 1 -0.000243299 -0.000727944 0.000667022 45 1 0.000798557 -0.000386180 0.000155629 46 1 0.000497892 0.000121640 0.000122800 47 1 0.000568833 -0.000041744 0.000081909 48 1 0.000033415 -0.000464698 -0.000060492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004393963 RMS 0.001206512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006790586 RMS 0.000952568 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 15 16 17 18 19 20 14 DE= 1.05D-03 DEPred=-1.08D-04 R=-9.78D+00 Trust test=-9.78D+00 RLast= 5.39D-01 DXMaxT set to 6.80D-02 ITU= -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91329. Iteration 1 RMS(Cart)= 0.13673868 RMS(Int)= 0.00513440 Iteration 2 RMS(Cart)= 0.00895498 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00003766 RMS(Int)= 0.00001023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29280 0.00045 0.00006 0.00000 0.00006 3.29286 R2 3.23090 0.00116 0.00440 0.00000 0.00441 3.23530 R3 2.56797 0.00152 0.00290 0.00000 0.00290 2.57087 R4 2.55797 -0.00342 -0.01047 0.00000 -0.01047 2.54750 R5 2.67142 -0.00144 -0.00666 0.00000 -0.00666 2.66476 R6 1.84564 -0.00176 -0.00464 0.00000 -0.00464 1.84100 R7 2.57074 -0.00128 -0.00294 0.00000 -0.00295 2.56779 R8 2.54639 0.00183 0.00334 0.00000 0.00333 2.54971 R9 2.74056 -0.00315 -0.00709 0.00000 -0.00709 2.73348 R10 2.50786 -0.00054 -0.00072 0.00000 -0.00072 2.50714 R11 2.56865 0.00002 0.00039 0.00000 0.00040 2.56905 R12 2.50691 -0.00336 -0.00573 0.00000 -0.00573 2.50118 R13 2.47114 -0.00120 -0.00022 0.00000 -0.00022 2.47092 R14 2.60819 -0.00112 -0.00220 0.00000 -0.00220 2.60599 R15 2.21057 -0.00104 -0.00059 0.00000 -0.00059 2.20998 R16 2.04471 -0.00037 -0.00092 0.00000 -0.00092 2.04378 R17 2.04489 -0.00050 -0.00078 0.00000 -0.00078 2.04412 R18 2.94063 -0.00362 -0.00729 0.00000 -0.00729 2.93334 R19 2.06291 -0.00011 -0.00005 0.00000 -0.00005 2.06286 R20 2.06444 0.00041 0.00005 0.00000 0.00005 2.06449 R21 2.95816 -0.00048 -0.00001 0.00000 -0.00001 2.95815 R22 2.86527 0.00148 0.00625 0.00000 0.00625 2.87152 R23 2.88245 0.00119 0.00405 0.00000 0.00405 2.88650 R24 2.83434 0.00001 0.00084 0.00000 0.00084 2.83519 R25 2.06773 0.00071 -0.00011 0.00000 -0.00011 2.06762 R26 2.06411 0.00032 0.00042 0.00000 0.00042 2.06454 R27 2.06565 -0.00046 -0.00188 0.00000 -0.00188 2.06377 R28 2.06540 -0.00007 0.00020 0.00000 0.00020 2.06560 R29 2.59920 0.00008 -0.00012 0.00000 -0.00012 2.59909 R30 2.04153 0.00014 0.00027 0.00000 0.00027 2.04180 R31 2.76541 -0.00018 0.00044 0.00000 0.00044 2.76585 R32 2.69037 0.00014 -0.00071 0.00000 -0.00071 2.68965 R33 2.65368 -0.00002 0.00050 0.00000 0.00050 2.65418 R34 2.65043 0.00096 0.00278 0.00000 0.00278 2.65321 R35 2.61615 -0.00077 -0.00201 0.00000 -0.00201 2.61415 R36 2.05062 0.00021 0.00023 0.00000 0.00023 2.05085 R37 2.65222 0.00099 0.00261 0.00000 0.00261 2.65483 R38 2.04878 0.00031 0.00086 0.00000 0.00086 2.04964 R39 2.65164 0.00012 0.00054 0.00000 0.00054 2.65219 R40 2.61825 -0.00069 -0.00156 0.00000 -0.00156 2.61668 R41 2.04848 0.00052 0.00153 0.00000 0.00153 2.05000 R42 2.04940 0.00010 0.00004 0.00000 0.00004 2.04944 R43 2.63725 0.00027 0.00061 0.00000 0.00061 2.63786 R44 2.63654 0.00044 -0.00015 0.00000 -0.00015 2.63640 R45 2.61788 0.00090 0.00249 0.00000 0.00249 2.62037 R46 2.04665 -0.00053 -0.00068 0.00000 -0.00068 2.04597 R47 2.61797 0.00050 0.00269 0.00000 0.00269 2.62066 R48 2.62993 -0.00027 -0.00186 0.00000 -0.00186 2.62806 R49 2.04758 0.00005 0.00047 0.00000 0.00047 2.04805 R50 2.61760 -0.00014 0.00009 0.00000 0.00009 2.61769 R51 2.04806 0.00009 0.00016 0.00000 0.00016 2.04822 A1 1.56075 -0.00060 -0.00045 0.00000 -0.00046 1.56030 A2 1.84332 0.00252 0.01115 0.00000 0.01115 1.85447 A3 1.91422 0.00056 0.00065 0.00000 0.00068 1.91490 A4 2.13097 -0.00199 -0.00716 0.00000 -0.00709 2.12389 A5 2.22393 0.00146 0.01434 0.00000 0.01440 2.23833 A6 1.77785 -0.00158 -0.00159 0.00000 -0.00161 1.77624 A7 1.77993 -0.00046 -0.00013 0.00000 -0.00013 1.77980 A8 1.95460 -0.00002 -0.00121 0.00000 -0.00122 1.95338 A9 2.02035 0.00148 0.00128 0.00000 0.00128 2.02163 A10 2.11621 -0.00096 -0.00190 0.00000 -0.00190 2.11432 A11 2.14648 -0.00051 0.00070 0.00000 0.00070 2.14718 A12 1.93236 -0.00002 -0.00020 0.00000 -0.00021 1.93215 A13 2.13640 0.00006 -0.00175 0.00000 -0.00174 2.13466 A14 2.21408 -0.00005 0.00216 0.00000 0.00217 2.21625 A15 2.00169 -0.00679 -0.03166 0.00000 -0.03165 1.97004 A16 1.85054 0.00300 0.02519 0.00000 0.02518 1.87572 A17 1.89886 0.00163 -0.01099 0.00000 -0.01097 1.88789 A18 1.92369 0.00138 0.00858 0.00000 0.00856 1.93225 A19 1.90078 0.00185 0.00510 0.00000 0.00514 1.90592 A20 1.88468 -0.00082 0.00518 0.00000 0.00518 1.88986 A21 1.93313 -0.00137 -0.01510 0.00000 -0.01509 1.91804 A22 1.92470 -0.00048 0.00067 0.00000 0.00066 1.92536 A23 1.86270 0.00131 0.00234 0.00000 0.00236 1.86505 A24 1.88012 0.00192 0.02149 0.00000 0.02149 1.90161 A25 1.94348 -0.00167 -0.01625 0.00000 -0.01623 1.92725 A26 1.92026 0.00025 0.00624 0.00000 0.00623 1.92650 A27 1.95030 0.00002 -0.01053 0.00000 -0.01053 1.93977 A28 1.93343 -0.00100 -0.01058 0.00000 -0.01057 1.92285 A29 1.86871 0.00064 0.01108 0.00000 0.01108 1.87978 A30 1.92498 0.00014 0.00164 0.00000 0.00165 1.92663 A31 1.90168 -0.00010 0.00296 0.00000 0.00296 1.90464 A32 1.88238 0.00035 0.00638 0.00000 0.00638 1.88876 A33 1.93321 -0.00071 -0.00673 0.00000 -0.00673 1.92648 A34 1.92935 0.00020 0.00219 0.00000 0.00219 1.93154 A35 1.92689 0.00076 0.00415 0.00000 0.00415 1.93104 A36 1.89314 0.00010 0.00059 0.00000 0.00059 1.89373 A37 1.89374 -0.00015 -0.00233 0.00000 -0.00233 1.89140 A38 1.88630 -0.00021 0.00217 0.00000 0.00218 1.88848 A39 1.98602 0.00056 0.00123 0.00000 0.00125 1.98727 A40 2.12976 0.00208 0.01221 0.00000 0.01225 2.14201 A41 2.16651 -0.00262 -0.01264 0.00000 -0.01260 2.15390 A42 1.93419 -0.00048 -0.00247 0.00000 -0.00246 1.93172 A43 2.09942 0.00050 0.00212 0.00000 0.00212 2.10154 A44 2.24956 -0.00002 0.00021 0.00000 0.00021 2.24977 A45 1.98900 0.00055 0.00307 0.00000 0.00307 1.99207 A46 2.09164 -0.00103 -0.00360 0.00000 -0.00360 2.08804 A47 2.20220 0.00049 0.00083 0.00000 0.00084 2.20304 A48 2.11681 -0.00012 -0.00111 0.00000 -0.00111 2.11570 A49 2.09692 -0.00026 -0.00057 0.00000 -0.00057 2.09635 A50 2.06936 0.00038 0.00177 0.00000 0.00177 2.07113 A51 2.11164 -0.00026 -0.00064 0.00000 -0.00064 2.11100 A52 2.09826 -0.00002 -0.00089 0.00000 -0.00089 2.09737 A53 2.07326 0.00027 0.00150 0.00000 0.00150 2.07477 A54 2.09226 0.00009 -0.00052 0.00000 -0.00052 2.09173 A55 2.09930 -0.00005 0.00055 0.00000 0.00055 2.09985 A56 2.09163 -0.00004 -0.00004 0.00000 -0.00004 2.09159 A57 2.09681 0.00040 -0.00094 0.00000 -0.00094 2.09586 A58 2.09710 -0.00042 0.00015 0.00000 0.00015 2.09725 A59 2.08927 0.00002 0.00080 0.00000 0.00080 2.09007 A60 2.09151 0.00002 0.00027 0.00000 0.00027 2.09178 A61 2.09192 -0.00005 -0.00066 0.00000 -0.00066 2.09126 A62 2.09974 0.00003 0.00040 0.00000 0.00040 2.10014 A63 2.11232 -0.00025 -0.00168 0.00000 -0.00168 2.11065 A64 2.08095 0.00003 -0.00045 0.00000 -0.00045 2.08050 A65 2.08980 0.00022 0.00221 0.00000 0.00222 2.09202 A66 2.10666 0.00063 -0.00038 0.00000 -0.00038 2.10628 A67 2.13456 -0.00050 0.00080 0.00000 0.00080 2.13536 A68 2.04186 -0.00013 -0.00052 0.00000 -0.00053 2.04133 A69 2.08979 0.00025 0.00285 0.00000 0.00284 2.09263 A70 2.09361 -0.00021 -0.00374 0.00000 -0.00374 2.08986 A71 2.09979 -0.00004 0.00090 0.00000 0.00090 2.10069 A72 2.06519 0.00056 0.00397 0.00000 0.00397 2.06916 A73 2.07396 0.00009 0.00121 0.00000 0.00121 2.07516 A74 2.14403 -0.00065 -0.00518 0.00000 -0.00518 2.13886 A75 2.05929 0.00033 0.00283 0.00000 0.00283 2.06212 A76 2.10571 -0.00047 -0.00480 0.00000 -0.00480 2.10091 A77 2.11817 0.00015 0.00197 0.00000 0.00197 2.12014 A78 2.07922 0.00023 0.00047 0.00000 0.00047 2.07968 A79 2.11749 0.00020 0.00258 0.00000 0.00258 2.12008 A80 2.08641 -0.00042 -0.00300 0.00000 -0.00300 2.08341 A81 2.07233 0.00073 0.00449 0.00000 0.00450 2.07682 A82 2.05767 -0.00065 -0.00334 0.00000 -0.00333 2.05434 A83 2.15218 -0.00003 -0.00045 0.00000 -0.00044 2.15173 A84 3.16331 -0.00187 -0.01699 0.00000 -0.01699 3.14632 A85 3.18585 -0.00289 -0.04472 0.00000 -0.04472 3.14113 D1 -0.01254 0.00073 0.01094 0.00000 0.01094 -0.00159 D2 3.08528 0.00108 0.05702 0.00000 0.05698 -3.14093 D3 0.01786 -0.00067 -0.01185 0.00000 -0.01186 0.00600 D4 -3.11715 -0.00041 -0.00133 0.00000 -0.00133 -3.11848 D5 1.22197 0.00113 0.01373 0.00000 0.01373 1.23570 D6 -0.85761 -0.00007 -0.00377 0.00000 -0.00377 -0.86138 D7 -2.94298 -0.00088 -0.01306 0.00000 -0.01306 -2.95603 D8 0.00801 0.00081 0.00078 0.00000 0.00078 0.00879 D9 2.98249 0.00119 0.05876 0.00000 0.05881 3.04130 D10 -0.01234 -0.00080 0.00096 0.00000 0.00096 -0.01138 D11 -3.12751 -0.00071 -0.00936 0.00000 -0.00937 -3.13688 D12 -2.97556 -0.00078 -0.05922 0.00000 -0.05919 -3.03474 D13 0.19245 -0.00068 -0.06954 0.00000 -0.06952 0.12293 D14 -1.20405 -0.00028 -0.13976 0.00000 -0.13974 -1.34380 D15 2.95229 0.00005 -0.14840 0.00000 -0.14840 2.80389 D16 0.92910 -0.00134 -0.16208 0.00000 -0.16209 0.76701 D17 1.73903 -0.00002 -0.07212 0.00000 -0.07210 1.66693 D18 -0.38781 0.00031 -0.08075 0.00000 -0.08076 -0.46857 D19 -2.41100 -0.00107 -0.09443 0.00000 -0.09445 -2.50544 D20 -0.00142 -0.00062 -0.00236 0.00000 -0.00235 -0.00377 D21 3.12247 -0.00017 0.00444 0.00000 0.00444 3.12691 D22 -0.00560 0.00017 0.00292 0.00000 0.00291 -0.00269 D23 -3.12915 -0.00029 -0.00399 0.00000 -0.00399 -3.13315 D24 0.01050 0.00037 -0.00222 0.00000 -0.00222 0.00829 D25 3.12422 0.00027 0.00863 0.00000 0.00864 3.13286 D26 0.00347 -0.00058 -0.00679 0.00000 -0.00679 -0.00332 D27 -3.09328 -0.00109 -0.05387 0.00000 -0.05391 3.13600 D28 0.01079 0.00007 -0.00261 0.00000 -0.00262 0.00817 D29 3.12578 0.00050 0.01535 0.00000 0.01536 3.14113 D30 1.31896 -0.00059 -0.10674 0.00000 -0.10676 1.21221 D31 -2.85796 -0.00080 -0.10158 0.00000 -0.10158 -2.95954 D32 -0.75093 -0.00026 -0.09004 0.00000 -0.09003 -0.84097 D33 -2.87771 -0.00033 -0.08977 0.00000 -0.08977 -2.96749 D34 -0.77145 -0.00053 -0.08460 0.00000 -0.08460 -0.85605 D35 1.33557 0.00000 -0.07306 0.00000 -0.07305 1.26252 D36 -0.81315 0.00060 -0.07515 0.00000 -0.07516 -0.88831 D37 1.29311 0.00039 -0.06998 0.00000 -0.06999 1.22313 D38 -2.88305 0.00093 -0.05845 0.00000 -0.05844 -2.94148 D39 -1.03450 -0.00017 0.03587 0.00000 0.03587 -0.99863 D40 1.11948 -0.00070 0.02309 0.00000 0.02308 1.14256 D41 -3.11548 -0.00045 0.03143 0.00000 0.03142 -3.08406 D42 3.13714 0.00060 0.04047 0.00000 0.04047 -3.10558 D43 -0.99207 0.00006 0.02769 0.00000 0.02769 -0.96438 D44 1.05616 0.00031 0.03603 0.00000 0.03602 1.09218 D45 1.01560 0.00130 0.04296 0.00000 0.04297 1.05858 D46 -3.11360 0.00076 0.03019 0.00000 0.03019 -3.08342 D47 -1.06538 0.00101 0.03852 0.00000 0.03853 -1.02685 D48 0.04952 0.00054 -0.02711 0.00000 -0.02711 0.02242 D49 -3.07546 0.00034 -0.02082 0.00000 -0.02082 -3.09628 D50 2.16118 -0.00128 -0.05325 0.00000 -0.05325 2.10793 D51 -0.96380 -0.00148 -0.04696 0.00000 -0.04696 -1.01076 D52 -2.03871 0.00021 -0.03280 0.00000 -0.03280 -2.07151 D53 1.11949 0.00001 -0.02651 0.00000 -0.02651 1.09299 D54 1.05773 -0.00073 -0.03267 0.00000 -0.03267 1.02506 D55 -3.12656 -0.00093 -0.03489 0.00000 -0.03489 3.12174 D56 -1.04030 -0.00058 -0.02808 0.00000 -0.02808 -1.06838 D57 -1.10102 0.00045 -0.01293 0.00000 -0.01293 -1.11395 D58 0.99788 0.00025 -0.01516 0.00000 -0.01516 0.98272 D59 3.08413 0.00060 -0.00834 0.00000 -0.00834 3.07579 D60 3.11910 -0.00000 -0.02351 0.00000 -0.02351 3.09560 D61 -1.06518 -0.00020 -0.02573 0.00000 -0.02573 -1.09092 D62 1.02107 0.00015 -0.01891 0.00000 -0.01891 1.00216 D63 2.33871 0.00019 -0.08621 0.00000 -0.08621 2.25251 D64 -0.85128 0.00069 -0.03534 0.00000 -0.03534 -0.88661 D65 -1.77597 -0.00039 -0.10581 0.00000 -0.10581 -1.88178 D66 1.31722 0.00010 -0.05494 0.00000 -0.05494 1.26228 D67 0.29889 -0.00022 -0.09739 0.00000 -0.09739 0.20150 D68 -2.89110 0.00027 -0.04652 0.00000 -0.04652 -2.93762 D69 -0.02008 0.00048 0.01081 0.00000 0.01082 -0.00926 D70 -3.13308 0.00005 -0.00847 0.00000 -0.00847 -3.14155 D71 3.11421 0.00020 -0.00084 0.00000 -0.00084 3.11337 D72 0.00120 -0.00024 -0.02012 0.00000 -0.02012 -0.01892 D73 3.01164 -0.00036 -0.00131 0.00000 -0.00131 3.01033 D74 -0.14492 -0.00004 0.01272 0.00000 0.01272 -0.13220 D75 -0.16007 0.00012 0.01904 0.00000 0.01904 -0.14103 D76 2.96655 0.00044 0.03307 0.00000 0.03307 2.99962 D77 3.12458 0.00025 0.01230 0.00000 0.01230 3.13689 D78 -0.02427 0.00013 0.00918 0.00000 0.00918 -0.01509 D79 -0.00227 -0.00007 -0.00151 0.00000 -0.00151 -0.00378 D80 3.13207 -0.00018 -0.00463 0.00000 -0.00463 3.12743 D81 -3.12200 -0.00035 -0.01625 0.00000 -0.01625 -3.13825 D82 0.00340 -0.00009 -0.00673 0.00000 -0.00673 -0.00333 D83 0.00502 -0.00004 -0.00260 0.00000 -0.00260 0.00243 D84 3.13042 0.00022 0.00692 0.00000 0.00692 3.13735 D85 -0.00067 0.00006 0.00328 0.00000 0.00328 0.00261 D86 3.13925 -0.00000 0.00026 0.00000 0.00026 3.13951 D87 -3.13510 0.00017 0.00637 0.00000 0.00637 -3.12874 D88 0.00482 0.00011 0.00334 0.00000 0.00334 0.00816 D89 3.14013 0.00009 -0.00001 0.00000 -0.00001 3.14012 D90 0.00095 0.00006 -0.00100 0.00000 -0.00100 -0.00004 D91 0.00021 0.00015 0.00300 0.00000 0.00300 0.00320 D92 -3.13897 0.00012 0.00201 0.00000 0.00201 -3.13696 D93 -3.13743 -0.00020 -0.00403 0.00000 -0.00403 -3.14145 D94 0.00899 -0.00019 -0.00657 0.00000 -0.00656 0.00243 D95 0.00175 -0.00016 -0.00304 0.00000 -0.00304 -0.00129 D96 -3.13501 -0.00016 -0.00558 0.00000 -0.00558 -3.14059 D97 -0.00479 0.00015 0.00486 0.00000 0.00486 0.00007 D98 -3.13011 -0.00011 -0.00470 0.00000 -0.00469 -3.13481 D99 3.13195 0.00015 0.00741 0.00000 0.00741 3.13936 D100 0.00663 -0.00011 -0.00215 0.00000 -0.00215 0.00448 D101 -3.12938 -0.00015 0.00490 0.00000 0.00490 -3.12447 D102 0.01226 -0.00018 0.00281 0.00000 0.00281 0.01507 D103 -0.00354 0.00003 -0.00105 0.00000 -0.00105 -0.00459 D104 3.13809 0.00001 -0.00313 0.00000 -0.00313 3.13496 D105 0.03564 -0.00106 -0.02725 0.00000 -0.02724 0.00840 D106 3.12782 0.00024 -0.00430 0.00000 -0.00430 3.12352 D107 -3.08992 -0.00125 -0.02118 0.00000 -0.02118 -3.11110 D108 0.00225 0.00004 0.00177 0.00000 0.00177 0.00402 D109 -3.14005 -0.00007 -0.00145 0.00000 -0.00145 -3.14151 D110 0.00082 -0.00006 0.00037 0.00000 0.00037 0.00120 D111 0.00150 -0.00004 0.00065 0.00000 0.00065 0.00215 D112 -3.14081 -0.00003 0.00247 0.00000 0.00247 -3.13833 D113 -3.13898 0.00002 0.00153 0.00000 0.00153 -3.13745 D114 -0.00270 0.00012 0.00286 0.00000 0.00286 0.00016 D115 0.00333 0.00001 -0.00031 0.00000 -0.00031 0.00302 D116 3.13961 0.00011 0.00103 0.00000 0.00103 3.14064 D117 -0.00457 0.00007 0.00095 0.00000 0.00095 -0.00362 D118 3.12471 0.00039 0.00817 0.00000 0.00817 3.13288 D119 -3.14081 -0.00004 -0.00038 0.00000 -0.00038 -3.14119 D120 -0.01153 0.00028 0.00684 0.00000 0.00684 -0.00469 D121 3.09443 0.00123 0.02112 0.00000 0.02112 3.11555 D122 0.00187 -0.00010 -0.00175 0.00000 -0.00175 0.00011 D123 -0.03507 0.00091 0.01401 0.00000 0.01401 -0.02105 D124 -3.12763 -0.00041 -0.00886 0.00000 -0.00886 -3.13650 Item Value Threshold Converged? Maximum Force 0.006791 0.000002 NO RMS Force 0.000953 0.000001 NO Maximum Displacement 0.903368 0.000006 NO RMS Displacement 0.139580 0.000004 NO Predicted change in Energy=-1.714703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.875129 8.151977 6.750816 2 9 0 -1.806038 10.935717 2.981628 3 9 0 2.399760 9.332056 -0.051824 4 8 0 1.184890 8.337878 4.478635 5 7 0 1.076745 11.301994 4.955435 6 7 0 2.363220 11.072222 5.327688 7 7 0 2.205651 12.990205 4.112508 8 7 0 -0.463333 7.301548 6.528503 9 7 0 3.546428 3.924690 12.071713 10 6 0 2.988796 12.115151 4.797457 11 6 0 1.008656 12.437802 4.230331 12 6 0 0.027696 10.340073 5.213404 13 6 0 0.053067 9.140823 4.228184 14 6 0 -1.257645 8.304746 4.411038 15 6 0 -1.261611 7.079922 3.498373 16 6 0 -1.410313 7.888943 5.844477 17 6 0 -2.141796 7.420199 8.113839 18 6 0 -0.855153 7.031012 7.822727 19 6 0 2.792286 4.455286 11.352410 20 6 0 0.077615 6.372902 8.738714 21 6 0 -0.225287 6.221736 10.101839 22 6 0 0.658039 5.593861 10.961579 23 6 0 1.878932 5.100548 10.471949 24 6 0 2.194746 5.248050 9.112446 25 6 0 1.301461 5.877020 8.261680 26 6 0 0.170731 9.633836 2.795668 27 6 0 1.247170 9.247178 1.995477 28 6 0 1.349198 9.723005 0.697035 29 6 0 0.414429 10.584301 0.142443 30 6 0 -0.660426 10.981594 0.930430 31 6 0 -0.759848 10.503782 2.226827 32 1 0 4.054644 12.250377 4.921458 33 1 0 0.075911 12.815159 3.833263 34 1 0 1.019374 7.890694 5.328181 35 1 0 -2.102474 8.949134 4.149956 36 1 0 -2.693891 7.303674 9.035270 37 1 0 -1.158563 6.607570 10.499237 38 1 0 0.414429 5.484469 12.012814 39 1 0 3.136778 4.866714 8.732993 40 1 0 1.542501 5.985509 7.209867 41 1 0 1.999399 8.578078 2.393790 42 1 0 0.529392 10.935348 -0.876445 43 1 0 -1.417902 11.659397 0.554139 44 1 0 -0.924863 10.869728 5.152363 45 1 0 0.148880 9.969346 6.233888 46 1 0 -0.398507 6.444612 3.710508 47 1 0 -2.169731 6.491683 3.646605 48 1 0 -1.217675 7.381462 2.448639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806135 0.000000 3 F 8.688667 5.427918 0.000000 4 O 4.656298 4.235027 4.794722 0.000000 5 N 5.363143 3.512907 5.541089 3.004166 0.000000 6 N 6.163880 4.785953 5.654083 3.096125 1.358817 7 N 7.495561 4.646877 5.546296 4.777044 2.198866 8 N 2.566985 5.252653 7.457947 2.827115 4.566175 9 N 9.349775 12.666217 13.324211 9.094390 10.543498 10 C 7.342204 5.261059 5.622109 4.198037 2.083775 11 C 6.309114 3.426080 5.469706 4.111215 1.349249 12 C 3.946871 2.949271 5.862202 2.426473 1.446493 13 C 3.989463 2.869115 4.884875 1.410131 2.499495 14 C 2.848535 3.044004 5.860811 2.443695 3.837869 15 C 3.785647 3.928178 5.575091 2.920399 5.041510 16 C 1.742505 4.199445 7.166979 2.966841 4.315643 17 C 1.712048 6.229863 9.537241 5.012353 5.950030 18 C 2.546735 6.291832 8.825974 4.129483 5.494987 19 C 8.182896 11.541689 12.409413 8.056490 9.525848 20 C 3.979390 7.583633 9.561512 4.820318 6.293442 21 C 4.687947 8.684342 10.939005 6.171473 7.347774 22 C 6.062818 9.913967 11.760219 7.059445 8.296497 23 C 6.764551 10.184946 11.354590 6.847029 8.338666 24 C 6.301882 9.270532 10.035186 5.660304 7.428384 25 C 4.990195 7.945182 9.069612 4.514514 6.357050 26 C 5.207337 2.374256 3.628753 2.353806 2.875449 27 C 6.387961 3.625705 2.350981 2.645142 3.607307 28 C 7.547272 4.079896 1.348077 4.030642 4.549880 29 C 7.772257 3.621455 2.355291 4.943944 4.911073 30 C 6.840214 2.349881 3.612553 4.794183 4.395576 31 C 5.520133 1.360444 4.067961 3.680188 3.384601 32 H 8.256220 6.311804 5.999064 4.872292 3.125454 33 H 6.242276 2.792726 5.711934 4.657508 2.133216 34 H 4.154433 4.770894 5.738244 0.974216 3.432083 35 H 2.827883 2.323656 6.170226 3.359826 4.036358 36 H 2.443604 7.115238 10.612958 6.072680 6.844656 37 H 4.402552 8.698652 11.463393 6.688303 7.600524 38 H 6.754659 10.780024 12.817993 8.093171 9.169998 39 H 7.131970 9.713004 9.882079 5.827385 7.741221 40 H 4.941636 7.320880 8.041544 3.622314 5.793480 41 H 6.551813 4.515016 2.590328 2.251155 3.851368 42 H 8.804148 4.509873 2.597849 5.987772 5.868974 43 H 7.268033 2.562628 4.512012 5.762698 5.071727 44 H 3.707392 2.343697 6.364048 3.363812 2.057200 45 H 3.565763 3.915709 6.706919 2.610731 2.066719 46 H 4.276940 4.762608 5.506612 2.584883 5.226889 47 H 3.590304 4.508205 6.528886 3.918443 5.949096 48 H 4.674352 3.641836 4.810714 3.287542 5.188349 6 7 8 9 10 6 N 0.000000 7 N 2.275995 0.000000 8 N 4.863059 6.732112 0.000000 9 N 9.897933 12.137965 7.629452 0.000000 10 C 1.326722 1.359483 6.171263 10.968564 0.000000 11 C 2.214463 1.323567 5.816309 11.849078 2.084872 12 C 2.450260 3.602590 3.347123 10.028710 3.477359 13 C 3.205623 4.411887 2.990162 10.046520 4.217725 14 C 4.648638 5.834129 2.474065 10.047385 5.718458 15 C 5.694229 6.879717 3.141346 10.323512 6.716182 16 C 4.963858 6.488281 1.307553 8.891741 6.189446 17 C 6.433901 8.120093 2.311840 7.761394 7.704800 18 C 5.737118 7.658083 1.379032 6.861271 7.055259 19 C 8.959086 11.207372 6.478452 1.169469 10.083628 20 C 6.240409 8.349793 2.457650 5.397711 7.548636 21 C 7.281491 9.359152 3.740506 4.835562 8.555649 22 C 8.041195 10.198568 4.881171 3.515867 9.271248 23 C 7.896762 10.138833 5.087374 2.592765 9.090451 24 C 6.947931 9.216315 4.237806 3.512206 8.149031 25 C 6.060178 8.284358 2.854414 4.834028 7.332272 26 C 3.645145 4.140069 4.446984 11.403275 4.255064 27 C 3.959795 4.405764 5.221075 11.625231 4.371455 28 C 4.928648 4.803495 6.569227 12.954983 5.022361 29 C 5.560811 4.975767 7.233858 14.016680 5.535343 30 C 5.337277 4.730173 6.702239 13.842894 5.436513 31 C 4.437569 4.304913 5.370907 12.599613 4.822549 32 H 2.100949 2.149540 6.890981 10.986423 1.081524 33 H 3.240821 2.155089 6.160764 12.607814 3.147155 34 H 3.453699 5.374953 1.996569 8.221339 4.691090 35 H 5.083009 5.906911 3.325479 10.950314 6.030253 36 H 7.315907 8.976399 3.355484 7.718750 8.567514 37 H 7.686417 9.635678 4.090438 5.639810 8.946750 38 H 8.928140 11.043523 5.843792 3.499399 10.131865 39 H 7.120592 9.391858 4.873294 3.493175 8.249253 40 H 5.485511 7.687599 2.493910 5.648030 6.744183 41 H 3.867929 4.739556 4.978999 10.849402 4.389465 42 H 6.470929 5.649949 8.308024 15.030191 6.295535 43 H 6.117878 5.250064 7.456211 14.735155 6.134530 44 H 3.298975 3.921459 3.852101 10.775129 4.122349 45 H 2.634547 4.225654 2.752952 9.064293 3.838351 46 H 5.626471 7.056063 2.946122 9.582394 6.694049 47 H 6.659957 7.848046 3.445724 10.499827 7.717400 48 H 5.893508 6.778319 4.149784 11.280493 6.754195 11 12 13 14 15 11 C 0.000000 12 C 2.515786 0.000000 13 C 3.432671 1.552258 0.000000 14 C 4.717089 2.537410 1.565383 0.000000 15 C 5.864874 3.902849 2.551139 1.527471 0.000000 16 C 5.398981 2.911042 2.514177 1.500315 2.486127 17 C 7.084019 4.652407 4.782916 3.908309 4.710949 18 C 6.753701 4.305564 4.265783 3.663881 4.343690 19 C 10.845548 8.942096 8.956125 8.910832 9.220016 20 C 7.614156 5.307425 5.292152 4.923791 5.454776 21 C 8.639253 6.396992 6.564935 6.147350 6.739155 22 C 9.605840 7.481001 7.634497 7.343591 7.848113 23 C 9.672149 7.650621 7.657820 7.539207 7.900107 24 C 8.771225 6.769588 6.602763 6.585258 6.842512 25 C 7.705931 5.552775 5.336664 5.222099 5.541246 26 C 3.259233 2.522831 1.519542 2.533014 3.011291 27 C 3.902761 3.610622 2.534200 3.605164 3.640010 28 C 4.468811 4.746023 3.806298 4.754041 4.652924 29 C 4.527626 5.091547 4.348274 5.119874 5.133424 30 C 3.974384 4.385080 3.843526 4.431345 4.709437 31 C 3.298798 3.093003 2.554196 3.139162 3.686653 32 H 3.129030 4.466632 5.114936 6.636938 7.551247 33 H 1.081700 2.834283 3.695569 4.738778 5.898648 34 H 4.677775 2.645006 1.925244 2.489459 3.034541 35 H 4.675083 2.757401 2.165462 1.094138 2.150712 36 H 7.947047 5.588687 5.833436 4.944539 5.723523 37 H 8.831061 6.578665 6.871065 6.321107 7.017538 38 H 10.453181 8.364116 8.608134 8.278695 8.823281 39 H 9.062243 7.211904 6.933295 7.057642 7.186471 40 H 7.127041 5.024215 4.589647 4.588368 4.778700 41 H 4.387702 3.865548 2.733110 3.840877 3.754831 42 H 5.344738 6.139406 5.431799 6.170174 6.100085 43 H 4.473085 5.053625 4.691010 5.114200 5.446516 44 H 2.654712 1.091618 2.190792 2.690620 4.148700 45 H 3.293438 1.092479 2.172206 2.841123 4.221527 46 H 6.178078 4.197018 2.782347 2.165400 1.092505 47 H 6.767512 4.700389 3.506709 2.168746 1.092100 48 H 5.804959 4.236538 2.806584 2.169115 1.093068 16 17 18 19 20 16 C 0.000000 17 C 2.429978 0.000000 18 C 2.226594 1.375377 0.000000 19 C 7.732346 6.604863 5.691822 0.000000 20 C 3.590114 2.532407 1.463625 4.228250 0.000000 21 C 4.723240 3.010226 2.499202 3.713492 1.404532 22 C 5.977476 4.391379 3.769290 2.450329 2.425887 23 C 6.325170 5.206507 4.268523 1.423303 2.804948 24 C 5.536279 4.951873 3.760879 2.450096 2.426358 25 C 4.152640 3.776146 2.485028 3.714364 1.404016 26 C 3.852219 6.207327 5.753126 10.339621 6.779540 27 C 4.870505 7.228920 6.579361 10.625526 7.422976 28 C 6.121670 8.514631 7.929785 11.973654 8.803904 29 C 6.565655 8.949245 8.557130 12.995476 9.578372 30 C 5.854458 8.153487 7.946621 12.772298 9.096926 31 C 4.510862 6.787870 6.586601 11.509919 7.756945 32 H 7.052647 8.480436 7.730798 10.184014 8.058097 33 H 5.524622 7.235133 7.087952 11.567357 8.097292 34 H 2.483937 4.239605 3.236614 7.157974 3.849980 35 H 2.115300 4.248713 4.327153 9.799424 5.696180 36 H 3.488735 1.080473 2.219360 6.601559 2.938626 37 H 4.834469 2.705040 2.726732 4.579240 2.163942 38 H 6.867282 5.048103 4.643325 2.673865 3.409177 39 H 6.176846 5.896353 4.631229 2.673816 3.409855 40 H 3.769146 4.055804 2.686526 4.589576 2.152519 41 H 4.899825 7.156056 6.325760 9.893582 6.986711 42 H 7.629799 10.015824 9.635165 14.023438 10.652291 43 H 6.496465 8.697349 8.635451 13.646522 9.857529 44 H 3.098349 4.706434 4.676692 9.664515 5.838521 45 H 2.628840 3.908908 3.488022 7.974442 4.383337 46 H 2.768332 4.835302 4.178844 8.516880 5.051207 47 H 2.712875 4.562795 4.411234 9.388714 5.567248 48 H 3.438947 5.740208 5.397690 10.194089 6.500771 21 22 23 24 25 21 C 0.000000 22 C 1.383346 0.000000 23 C 2.412838 1.404876 0.000000 24 C 2.789897 2.429064 1.403476 0.000000 25 C 2.415777 2.789916 2.412814 1.384689 0.000000 26 C 8.073375 9.123649 9.077111 7.951945 6.728261 27 C 8.776932 9.699731 9.457496 8.218404 7.115209 28 C 10.158161 11.085504 10.825741 9.568663 8.486326 29 C 10.891776 11.917111 11.786221 10.588014 9.426946 30 C 10.342163 11.462547 11.492416 10.390905 9.146196 31 C 8.979838 10.119962 10.204907 9.152272 7.878792 32 H 9.027662 9.608808 9.309228 8.369956 7.704334 33 H 9.102691 10.163607 10.336259 9.466803 8.321695 34 H 5.207919 6.094357 5.914567 4.762953 3.569295 35 H 6.810833 8.079388 8.404214 7.535943 6.158810 36 H 2.898648 4.227240 5.275274 5.303802 4.312380 37 H 1.085263 2.131058 3.390905 3.875070 3.404715 38 H 2.145839 1.084623 2.160192 3.411387 3.874524 39 H 3.874701 3.411669 2.158893 1.084816 2.147380 40 H 3.397702 3.874404 3.396692 2.142212 1.084518 41 H 8.361555 9.171249 8.795702 7.501172 6.497304 42 H 11.971232 12.987950 12.831687 11.614504 10.473208 43 H 11.052107 12.223546 12.338986 11.287214 10.011843 44 H 6.825727 8.005457 8.333229 7.550991 6.288998 45 H 5.398669 6.461825 6.682771 5.895956 4.710362 46 H 6.397561 7.376862 7.260187 6.110454 4.891341 47 H 6.747131 7.893745 8.056814 7.104273 5.807400 48 H 7.803927 8.898538 8.897475 7.784753 6.511593 26 27 28 29 30 26 C 0.000000 27 C 1.395898 0.000000 28 C 2.408526 1.386641 0.000000 29 C 2.828847 2.432096 1.386793 0.000000 30 C 2.446710 2.789525 2.382668 1.390712 0.000000 31 C 1.395121 2.379221 2.719917 2.393755 1.385220 32 H 5.142960 5.046036 5.617188 6.234256 6.306346 33 H 3.347597 4.180884 4.584605 4.325907 3.511495 34 H 3.189414 3.605392 4.991359 5.874807 5.631661 35 H 2.733199 3.993836 4.943236 5.006868 4.071332 36 H 7.250403 8.298665 9.577364 9.975296 9.129650 37 H 8.382737 9.223287 10.586689 11.204994 10.532915 38 H 10.111005 10.733055 12.119647 12.919520 12.417445 39 H 8.171580 8.255495 9.558014 10.672373 10.615579 40 H 5.888735 6.157562 7.511540 8.507051 8.321364 41 H 2.149455 1.082680 2.147696 3.406703 3.872077 42 H 3.912414 3.407794 2.148882 1.083782 2.163932 43 H 3.413372 3.872837 3.380366 2.163969 1.083874 44 H 2.877805 4.161289 5.131888 5.193695 4.231685 45 H 3.454619 4.437554 5.670819 6.128163 5.459513 46 H 3.366321 3.674773 4.783655 5.525303 5.327442 47 H 4.009363 4.689797 5.614648 5.975497 5.460304 48 H 2.668575 3.124374 3.890987 4.270887 3.946699 31 32 33 34 35 31 C 0.000000 32 H 5.787138 0.000000 33 H 2.936255 4.163348 0.000000 34 H 4.428572 5.327768 5.232137 0.000000 35 H 2.813894 7.028764 4.448798 3.500636 0.000000 36 H 7.767632 9.323950 8.069024 5.279720 5.188797 37 H 9.152716 9.493704 9.192024 5.755835 6.832808 38 H 11.060650 10.455430 10.989025 7.130231 8.953393 39 H 9.449361 8.359950 9.826192 5.022012 8.069706 40 H 7.109592 7.127149 7.758638 2.728395 5.606423 41 H 3.368925 4.909064 4.870805 3.169163 4.477406 42 H 3.388021 6.911756 5.091236 6.928736 6.011362 43 H 2.136906 7.026485 3.784167 6.552474 4.554565 44 H 2.952949 5.172523 2.554657 3.561687 2.465820 45 H 4.143422 4.709625 3.723839 2.428756 3.232986 46 H 4.336904 7.416458 6.389367 2.591989 3.060923 47 H 4.483356 8.575002 6.712980 3.867212 2.509373 48 H 3.163492 7.590686 5.754616 3.681775 2.476881 36 37 38 39 40 36 H 0.000000 37 H 2.232710 0.000000 38 H 4.673000 2.454908 0.000000 39 H 6.326677 4.959853 4.306974 0.000000 40 H 4.797569 4.301472 4.959021 2.472515 0.000000 41 H 8.231667 8.919300 10.227814 7.433260 5.488604 42 H 11.037242 12.287596 13.994939 11.660536 9.534975 43 H 9.619255 11.157652 13.144901 11.566301 9.233403 44 H 5.560860 6.841760 8.823860 8.084183 5.846093 45 H 4.799468 5.586068 7.319879 6.419495 4.331936 46 H 5.861728 6.833087 8.397084 6.341400 4.027878 47 H 5.474649 6.927803 8.813956 7.528008 5.170466 48 H 6.750479 8.087925 9.886142 8.048499 5.677725 41 42 43 44 45 41 H 0.000000 42 H 4.290930 0.000000 43 H 4.955481 2.522454 0.000000 44 H 4.627385 6.202071 4.691517 0.000000 45 H 4.484016 7.185734 6.129488 1.770115 0.000000 46 H 3.469204 6.485973 6.180276 4.683764 4.369304 47 H 4.827447 6.891257 6.069091 4.794193 4.915702 48 H 3.432851 5.170932 4.682942 4.423105 4.784634 46 47 48 46 H 0.000000 47 H 1.773001 0.000000 48 H 1.772298 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): 0.2415644 0.0695912 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 3124.1399044073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20963.chk" B after Tr= -0.019837 0.000100 -0.000419 Rot= 1.000000 -0.000006 -0.000286 0.000460 Ang= -0.06 deg. B after Tr= 0.030021 0.018879 -0.015029 Rot= 0.999999 -0.000679 -0.000089 -0.001273 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2266 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3220 388. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28950909 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 -0.000068222 -0.000089285 -0.000242336 2 9 -0.000007471 0.000011230 -0.000076319 3 9 0.000026599 -0.000012959 -0.000048332 4 8 -0.000014175 0.000239300 0.000163418 5 7 0.000151245 -0.000064146 -0.000044378 6 7 0.000144633 -0.000484850 0.000107655 7 7 -0.000135059 0.000109684 -0.000139946 8 7 -0.000230434 0.000137818 -0.000024577 9 7 -0.000317761 0.000136433 -0.000030609 10 6 -0.000729773 0.000118853 0.000005936 11 6 0.000357433 -0.000191942 -0.000028077 12 6 0.000138900 -0.000276992 -0.000163824 13 6 -0.000388397 0.000118987 -0.000080548 14 6 0.000520556 0.000495654 0.000147001 15 6 -0.000068074 -0.000086931 0.000051760 16 6 -0.000039576 -0.000033916 0.000085489 17 6 0.000056228 0.000040230 -0.000081430 18 6 0.000160122 -0.000187677 0.000073041 19 6 0.000651077 -0.000268577 0.000017595 20 6 0.000083846 -0.000074228 -0.000006959 21 6 0.000123062 -0.000013810 -0.000231570 22 6 0.000158730 -0.000032896 -0.000295491 23 6 -0.000249303 0.000067017 0.000195228 24 6 -0.000148531 0.000027607 0.000194328 25 6 -0.000250120 0.000094572 0.000069890 26 6 0.000085399 -0.000031800 -0.000031185 27 6 0.000111752 -0.000073497 0.000084006 28 6 -0.000243032 0.000131872 0.000118866 29 6 0.000235985 -0.000127178 -0.000170011 30 6 0.000024610 -0.000075740 0.000123508 31 6 -0.000106115 0.000211495 0.000128997 32 1 -0.000044668 -0.000006592 0.000003090 33 1 -0.000042735 0.000133118 -0.000085052 34 1 0.000064041 -0.000204694 0.000041773 35 1 -0.000113234 0.000189569 -0.000081012 36 1 0.000047772 0.000054169 0.000013608 37 1 -0.000066521 0.000066255 0.000004566 38 1 0.000065330 -0.000027433 0.000027529 39 1 0.000006851 -0.000008303 0.000057494 40 1 -0.000009553 0.000034403 -0.000011630 41 1 -0.000040425 0.000071927 -0.000020650 42 1 -0.000015833 0.000001555 0.000024487 43 1 -0.000044216 0.000015446 -0.000000017 44 1 -0.000059984 0.000056160 0.000035721 45 1 0.000215211 -0.000073760 0.000064067 46 1 0.000036213 0.000005763 0.000002495 47 1 -0.000044919 -0.000089564 0.000014174 48 1 0.000012535 -0.000032350 0.000038234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729773 RMS 0.000163507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676679 RMS 0.000123885 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 ITU= 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00197 0.00323 0.00393 0.00715 0.00887 Eigenvalues --- 0.00994 0.01201 0.01227 0.01528 0.01645 Eigenvalues --- 0.01778 0.01813 0.01868 0.02014 0.02047 Eigenvalues --- 0.02119 0.02127 0.02134 0.02149 0.02171 Eigenvalues --- 0.02174 0.02179 0.02198 0.02208 0.02218 Eigenvalues --- 0.02230 0.02234 0.02244 0.02256 0.02257 Eigenvalues --- 0.02321 0.02385 0.02443 0.02494 0.02727 Eigenvalues --- 0.03484 0.04337 0.04523 0.05006 0.05201 Eigenvalues --- 0.05423 0.05568 0.05625 0.05879 0.06040 Eigenvalues --- 0.07265 0.07789 0.09029 0.09641 0.12719 Eigenvalues --- 0.14983 0.15620 0.15961 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16020 0.16116 0.16255 0.16574 Eigenvalues --- 0.18690 0.18948 0.20536 0.22029 0.22256 Eigenvalues --- 0.22427 0.22773 0.23282 0.23433 0.23750 Eigenvalues --- 0.23994 0.24329 0.24618 0.24917 0.24975 Eigenvalues --- 0.25003 0.25049 0.25259 0.26025 0.26477 Eigenvalues --- 0.28138 0.28687 0.29513 0.29742 0.30072 Eigenvalues --- 0.31370 0.33114 0.34234 0.34382 0.34466 Eigenvalues --- 0.34522 0.34562 0.34698 0.34844 0.35213 Eigenvalues --- 0.35390 0.35403 0.35437 0.35482 0.35528 Eigenvalues --- 0.35702 0.35739 0.35941 0.36282 0.36759 Eigenvalues --- 0.38489 0.39636 0.41432 0.41701 0.42287 Eigenvalues --- 0.42902 0.43703 0.45121 0.45313 0.45889 Eigenvalues --- 0.46628 0.46730 0.46969 0.47123 0.47426 Eigenvalues --- 0.47586 0.48003 0.48615 0.50811 0.51174 Eigenvalues --- 0.52600 0.53056 0.53742 0.55735 0.58582 Eigenvalues --- 0.63016 0.65374 1.22029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-2.81039559D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91449 0.08551 Iteration 1 RMS(Cart)= 0.01485947 RMS(Int)= 0.00010416 Iteration 2 RMS(Cart)= 0.00016375 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29286 -0.00016 -0.00000 -0.00059 -0.00060 3.29226 R2 3.23530 0.00012 -0.00038 0.00087 0.00049 3.23579 R3 2.57087 -0.00003 -0.00025 0.00047 0.00023 2.57109 R4 2.54750 0.00005 0.00090 -0.00080 0.00010 2.54760 R5 2.66476 0.00006 0.00057 -0.00066 -0.00009 2.66467 R6 1.84100 0.00012 0.00040 -0.00026 0.00013 1.84114 R7 2.56779 -0.00022 0.00025 -0.00045 -0.00021 2.56758 R8 2.54971 0.00003 -0.00028 0.00051 0.00022 2.54993 R9 2.73348 -0.00044 0.00061 -0.00177 -0.00116 2.73231 R10 2.50714 0.00002 0.00006 0.00004 0.00010 2.50724 R11 2.56905 -0.00007 -0.00003 -0.00035 -0.00037 2.56868 R12 2.50118 -0.00044 0.00049 -0.00118 -0.00069 2.50049 R13 2.47092 -0.00014 0.00002 -0.00029 -0.00027 2.47064 R14 2.60599 -0.00009 0.00019 -0.00034 -0.00015 2.60584 R15 2.20998 -0.00029 0.00005 -0.00035 -0.00030 2.20968 R16 2.04378 -0.00004 0.00008 -0.00015 -0.00007 2.04372 R17 2.04412 0.00011 0.00007 0.00012 0.00019 2.04431 R18 2.93334 -0.00068 0.00062 -0.00269 -0.00207 2.93127 R19 2.06286 0.00008 0.00000 0.00046 0.00046 2.06332 R20 2.06449 0.00011 -0.00000 0.00038 0.00038 2.06486 R21 2.95815 -0.00046 0.00000 -0.00092 -0.00092 2.95723 R22 2.87152 -0.00008 -0.00053 -0.00035 -0.00088 2.87064 R23 2.88650 0.00010 -0.00035 0.00058 0.00023 2.88674 R24 2.83519 -0.00015 -0.00007 -0.00010 -0.00017 2.83501 R25 2.06762 0.00022 0.00001 0.00063 0.00064 2.06826 R26 2.06454 0.00003 -0.00004 0.00010 0.00006 2.06460 R27 2.06377 0.00009 0.00016 0.00010 0.00026 2.06403 R28 2.06560 -0.00004 -0.00002 -0.00005 -0.00007 2.06553 R29 2.59909 0.00003 0.00001 0.00003 0.00005 2.59913 R30 2.04180 -0.00002 -0.00002 -0.00001 -0.00003 2.04176 R31 2.76585 0.00001 -0.00004 0.00004 -0.00000 2.76585 R32 2.68965 0.00026 0.00006 0.00068 0.00074 2.69040 R33 2.65418 -0.00020 -0.00004 -0.00044 -0.00048 2.65370 R34 2.65321 -0.00027 -0.00024 -0.00038 -0.00062 2.65259 R35 2.61415 0.00011 0.00017 0.00001 0.00018 2.61433 R36 2.05085 0.00008 -0.00002 0.00032 0.00030 2.05115 R37 2.65483 -0.00023 -0.00022 -0.00031 -0.00054 2.65429 R38 2.04964 0.00002 -0.00007 0.00017 0.00009 2.04973 R39 2.65219 -0.00017 -0.00005 -0.00033 -0.00038 2.65181 R40 2.61668 0.00014 0.00013 0.00011 0.00024 2.61693 R41 2.05000 -0.00001 -0.00013 0.00014 0.00001 2.05001 R42 2.04944 0.00001 -0.00000 0.00003 0.00003 2.04947 R43 2.63786 -0.00005 -0.00005 -0.00025 -0.00031 2.63756 R44 2.63640 0.00011 0.00001 0.00019 0.00020 2.63660 R45 2.62037 -0.00005 -0.00021 0.00017 -0.00004 2.62033 R46 2.04597 -0.00008 0.00006 -0.00030 -0.00024 2.04573 R47 2.62066 -0.00017 -0.00023 -0.00017 -0.00040 2.62026 R48 2.62806 0.00012 0.00016 0.00026 0.00042 2.62848 R49 2.04805 -0.00002 -0.00004 -0.00005 -0.00009 2.04796 R50 2.61769 -0.00002 -0.00001 -0.00019 -0.00020 2.61749 R51 2.04822 0.00004 -0.00001 0.00014 0.00013 2.04835 A1 1.56030 -0.00012 0.00004 -0.00032 -0.00029 1.56001 A2 1.85447 0.00027 -0.00095 0.00182 0.00087 1.85534 A3 1.91490 0.00025 -0.00006 0.00065 0.00062 1.91552 A4 2.12389 0.00001 0.00061 -0.00067 0.00000 2.12389 A5 2.23833 -0.00026 -0.00123 0.00044 -0.00073 2.23759 A6 1.77624 -0.00051 0.00014 -0.00163 -0.00151 1.77473 A7 1.77980 -0.00028 0.00001 -0.00093 -0.00092 1.77888 A8 1.95338 0.00011 0.00010 0.00048 0.00057 1.95395 A9 2.02163 0.00046 -0.00011 0.00169 0.00158 2.02321 A10 2.11432 -0.00024 0.00016 -0.00109 -0.00093 2.11339 A11 2.14718 -0.00022 -0.00006 -0.00058 -0.00064 2.14655 A12 1.93215 0.00007 0.00002 0.00020 0.00020 1.93235 A13 2.13466 0.00008 0.00015 0.00110 0.00125 2.13591 A14 2.21625 -0.00016 -0.00019 -0.00132 -0.00149 2.21476 A15 1.97004 -0.00044 0.00271 -0.00287 -0.00016 1.96988 A16 1.87572 0.00006 -0.00215 0.00071 -0.00145 1.87426 A17 1.88789 0.00016 0.00094 -0.00019 0.00077 1.88866 A18 1.93225 0.00014 -0.00073 0.00062 -0.00013 1.93212 A19 1.90592 0.00011 -0.00044 0.00023 -0.00017 1.90575 A20 1.88986 -0.00001 -0.00044 0.00166 0.00122 1.89108 A21 1.91804 -0.00010 0.00129 -0.00176 -0.00046 1.91758 A22 1.92536 0.00008 -0.00006 0.00114 0.00108 1.92644 A23 1.86505 -0.00001 -0.00020 0.00025 0.00006 1.86512 A24 1.90161 -0.00002 -0.00184 0.00151 -0.00033 1.90128 A25 1.92725 -0.00003 0.00139 -0.00126 0.00014 1.92739 A26 1.92650 0.00007 -0.00053 0.00006 -0.00048 1.92602 A27 1.93977 0.00007 0.00090 -0.00069 0.00021 1.93998 A28 1.92285 0.00009 0.00090 0.00029 0.00120 1.92405 A29 1.87978 -0.00006 -0.00095 0.00058 -0.00037 1.87941 A30 1.92663 -0.00020 -0.00014 -0.00226 -0.00239 1.92424 A31 1.90464 0.00006 -0.00025 0.00080 0.00055 1.90518 A32 1.88876 0.00004 -0.00055 0.00143 0.00088 1.88964 A33 1.92648 -0.00005 0.00058 -0.00115 -0.00057 1.92590 A34 1.93154 0.00006 -0.00019 0.00069 0.00051 1.93204 A35 1.93104 0.00003 -0.00036 0.00078 0.00042 1.93146 A36 1.89373 -0.00001 -0.00005 -0.00016 -0.00021 1.89352 A37 1.89140 -0.00001 0.00020 -0.00060 -0.00040 1.89100 A38 1.88848 -0.00002 -0.00019 0.00042 0.00024 1.88872 A39 1.98727 0.00009 -0.00011 0.00019 0.00010 1.98736 A40 2.14201 -0.00001 -0.00105 0.00143 0.00042 2.14243 A41 2.15390 -0.00008 0.00108 -0.00163 -0.00051 2.15339 A42 1.93172 0.00010 0.00021 0.00019 0.00040 1.93212 A43 2.10154 -0.00003 -0.00018 0.00019 0.00001 2.10155 A44 2.24977 -0.00007 -0.00002 -0.00039 -0.00041 2.24936 A45 1.99207 -0.00018 -0.00026 -0.00052 -0.00078 1.99129 A46 2.08804 0.00009 0.00031 0.00009 0.00040 2.08844 A47 2.20304 0.00009 -0.00007 0.00046 0.00039 2.20343 A48 2.11570 0.00003 0.00009 0.00010 0.00020 2.11590 A49 2.09635 0.00008 0.00005 0.00023 0.00028 2.09663 A50 2.07113 -0.00011 -0.00015 -0.00032 -0.00047 2.07066 A51 2.11100 0.00005 0.00005 0.00017 0.00022 2.11122 A52 2.09737 -0.00006 0.00008 -0.00036 -0.00028 2.09709 A53 2.07477 0.00001 -0.00013 0.00018 0.00005 2.07482 A54 2.09173 0.00012 0.00004 0.00050 0.00055 2.09228 A55 2.09985 0.00001 -0.00005 0.00027 0.00023 2.10008 A56 2.09159 -0.00013 0.00000 -0.00078 -0.00078 2.09081 A57 2.09586 0.00021 0.00008 0.00044 0.00052 2.09639 A58 2.09725 0.00002 -0.00001 0.00052 0.00051 2.09776 A59 2.09007 -0.00023 -0.00007 -0.00096 -0.00103 2.08904 A60 2.09178 0.00014 -0.00002 0.00073 0.00070 2.09248 A61 2.09126 -0.00013 0.00006 -0.00079 -0.00073 2.09053 A62 2.10014 -0.00001 -0.00003 0.00006 0.00003 2.10017 A63 2.11065 0.00003 0.00014 -0.00011 0.00003 2.11068 A64 2.08050 -0.00004 0.00004 -0.00026 -0.00022 2.08029 A65 2.09202 0.00001 -0.00019 0.00038 0.00019 2.09221 A66 2.10628 -0.00017 0.00003 -0.00002 0.00001 2.10629 A67 2.13536 0.00012 -0.00007 -0.00040 -0.00047 2.13489 A68 2.04133 0.00005 0.00004 0.00043 0.00048 2.04181 A69 2.09263 -0.00002 -0.00024 -0.00016 -0.00041 2.09222 A70 2.08986 0.00001 0.00032 -0.00018 0.00014 2.09000 A71 2.10069 0.00001 -0.00008 0.00035 0.00027 2.10096 A72 2.06916 -0.00002 -0.00034 0.00026 -0.00008 2.06908 A73 2.07516 -0.00007 -0.00010 -0.00022 -0.00032 2.07484 A74 2.13886 0.00009 0.00044 -0.00003 0.00041 2.13926 A75 2.06212 -0.00006 -0.00024 0.00001 -0.00024 2.06188 A76 2.10091 0.00005 0.00041 -0.00022 0.00019 2.10110 A77 2.12014 0.00002 -0.00017 0.00022 0.00005 2.12019 A78 2.07968 0.00007 -0.00004 0.00020 0.00016 2.07984 A79 2.12008 -0.00002 -0.00022 0.00026 0.00004 2.12012 A80 2.08341 -0.00005 0.00026 -0.00045 -0.00020 2.08322 A81 2.07682 0.00015 -0.00038 0.00054 0.00017 2.07699 A82 2.05434 -0.00003 0.00028 0.00001 0.00030 2.05464 A83 2.15173 -0.00012 0.00004 -0.00045 -0.00041 2.15133 A84 3.14632 -0.00044 0.00145 -0.00545 -0.00399 3.14233 A85 3.14113 0.00004 0.00382 -0.00494 -0.00112 3.14001 D1 -0.00159 0.00007 -0.00094 0.00432 0.00339 0.00180 D2 -3.14093 0.00005 -0.00487 0.00576 0.00086 -3.14007 D3 0.00600 -0.00006 0.00101 -0.00381 -0.00280 0.00320 D4 -3.11848 -0.00006 0.00011 -0.00339 -0.00328 -3.12176 D5 1.23570 0.00008 -0.00117 0.00470 0.00353 1.23923 D6 -0.86138 0.00012 0.00032 0.00322 0.00355 -0.85784 D7 -2.95603 -0.00001 0.00112 0.00236 0.00348 -2.95255 D8 0.00879 0.00010 -0.00007 0.00309 0.00302 0.01181 D9 3.04130 0.00005 -0.00503 0.00699 0.00201 3.04331 D10 -0.01138 -0.00007 -0.00008 -0.00210 -0.00218 -0.01356 D11 -3.13688 -0.00003 0.00080 -0.00058 0.00022 -3.13666 D12 -3.03474 -0.00004 0.00506 -0.00624 -0.00115 -3.03589 D13 0.12293 -0.00000 0.00594 -0.00472 0.00125 0.12418 D14 -1.34380 -0.00004 0.01195 0.00161 0.01358 -1.33022 D15 2.80389 0.00003 0.01269 0.00217 0.01485 2.81874 D16 0.76701 -0.00007 0.01386 -0.00006 0.01379 0.78080 D17 1.66693 -0.00006 0.00616 0.00628 0.01247 1.67940 D18 -0.46857 0.00001 0.00691 0.00684 0.01374 -0.45482 D19 -2.50544 -0.00010 0.00808 0.00461 0.01268 -2.49277 D20 -0.00377 -0.00010 0.00020 -0.00327 -0.00306 -0.00684 D21 3.12691 -0.00003 -0.00038 -0.00091 -0.00129 3.12562 D22 -0.00269 0.00006 -0.00025 0.00210 0.00185 -0.00084 D23 -3.13315 -0.00001 0.00034 -0.00031 0.00004 -3.13311 D24 0.00829 0.00000 0.00019 0.00007 0.00026 0.00855 D25 3.13286 -0.00004 -0.00074 -0.00151 -0.00224 3.13063 D26 -0.00332 -0.00005 0.00058 -0.00355 -0.00297 -0.00629 D27 3.13600 -0.00003 0.00461 -0.00500 -0.00042 3.13558 D28 0.00817 0.00000 0.00022 0.00053 0.00075 0.00892 D29 3.14113 0.00005 -0.00131 0.00374 0.00243 -3.13963 D30 1.21221 0.00009 0.00913 0.00679 0.01591 1.22811 D31 -2.95954 0.00012 0.00869 0.00806 0.01674 -2.94280 D32 -0.84097 0.00018 0.00770 0.00832 0.01602 -0.82495 D33 -2.96749 -0.00004 0.00768 0.00617 0.01384 -2.95365 D34 -0.85605 -0.00001 0.00723 0.00744 0.01467 -0.84138 D35 1.26252 0.00005 0.00625 0.00770 0.01396 1.27648 D36 -0.88831 0.00011 0.00643 0.00874 0.01515 -0.87315 D37 1.22313 0.00013 0.00598 0.01000 0.01599 1.23911 D38 -2.94148 0.00019 0.00500 0.01026 0.01527 -2.92622 D39 -0.99863 0.00007 -0.00307 0.00773 0.00467 -0.99396 D40 1.14256 -0.00008 -0.00197 0.00458 0.00260 1.14516 D41 -3.08406 -0.00002 -0.00269 0.00680 0.00410 -3.07995 D42 -3.10558 0.00015 -0.00346 0.00823 0.00477 -3.10080 D43 -0.96438 0.00001 -0.00237 0.00508 0.00271 -0.96167 D44 1.09218 0.00007 -0.00308 0.00730 0.00421 1.09639 D45 1.05858 0.00015 -0.00367 0.00878 0.00511 1.06369 D46 -3.08342 0.00001 -0.00258 0.00562 0.00304 -3.08037 D47 -1.02685 0.00007 -0.00329 0.00784 0.00455 -1.02230 D48 0.02242 0.00008 0.00232 0.00160 0.00392 0.02633 D49 -3.09628 0.00011 0.00178 0.00073 0.00251 -3.09377 D50 2.10793 -0.00006 0.00455 -0.00107 0.00348 2.11141 D51 -1.01076 -0.00003 0.00402 -0.00194 0.00207 -1.00869 D52 -2.07151 -0.00005 0.00280 0.00004 0.00285 -2.06866 D53 1.09299 -0.00003 0.00227 -0.00083 0.00144 1.09443 D54 1.02506 -0.00001 0.00279 -0.00405 -0.00126 1.02380 D55 3.12174 -0.00002 0.00298 -0.00455 -0.00157 3.12017 D56 -1.06838 0.00001 0.00240 -0.00306 -0.00066 -1.06904 D57 -1.11395 -0.00003 0.00111 -0.00237 -0.00127 -1.11522 D58 0.98272 -0.00004 0.00130 -0.00287 -0.00157 0.98115 D59 3.07579 -0.00001 0.00071 -0.00138 -0.00067 3.07513 D60 3.09560 0.00000 0.00201 -0.00325 -0.00124 3.09435 D61 -1.09092 -0.00001 0.00220 -0.00375 -0.00155 -1.09246 D62 1.00216 0.00003 0.00162 -0.00226 -0.00064 1.00151 D63 2.25251 0.00007 0.00737 -0.00330 0.00407 2.25658 D64 -0.88661 0.00005 0.00302 -0.00173 0.00130 -0.88532 D65 -1.88178 0.00008 0.00905 -0.00552 0.00353 -1.87826 D66 1.26228 0.00006 0.00470 -0.00395 0.00075 1.26304 D67 0.20150 0.00006 0.00833 -0.00500 0.00332 0.20482 D68 -2.93762 0.00004 0.00398 -0.00343 0.00055 -2.93707 D69 -0.00926 0.00005 -0.00093 0.00273 0.00181 -0.00745 D70 -3.14155 -0.00000 0.00072 -0.00073 -0.00000 -3.14155 D71 3.11337 0.00005 0.00007 0.00227 0.00234 3.11571 D72 -0.01892 0.00000 0.00172 -0.00118 0.00054 -0.01838 D73 3.01033 -0.00004 0.00011 -0.00396 -0.00386 3.00647 D74 -0.13220 -0.00001 -0.00109 -0.00156 -0.00265 -0.13486 D75 -0.14103 0.00001 -0.00163 -0.00034 -0.00196 -0.14299 D76 2.99962 0.00004 -0.00283 0.00206 -0.00076 2.99886 D77 3.13689 0.00002 -0.00105 0.00175 0.00070 3.13758 D78 -0.01509 0.00000 -0.00079 0.00043 -0.00036 -0.01544 D79 -0.00378 -0.00001 0.00013 -0.00062 -0.00049 -0.00427 D80 3.12743 -0.00002 0.00040 -0.00194 -0.00154 3.12589 D81 -3.13825 -0.00002 0.00139 -0.00221 -0.00082 -3.13907 D82 -0.00333 -0.00000 0.00058 -0.00060 -0.00002 -0.00335 D83 0.00243 0.00000 0.00022 0.00013 0.00035 0.00278 D84 3.13735 0.00002 -0.00059 0.00174 0.00115 3.13850 D85 0.00261 0.00001 -0.00028 0.00051 0.00023 0.00284 D86 3.13951 -0.00001 -0.00002 -0.00039 -0.00041 3.13909 D87 -3.12874 0.00002 -0.00054 0.00182 0.00127 -3.12747 D88 0.00816 0.00001 -0.00029 0.00092 0.00063 0.00879 D89 3.14012 -0.00001 0.00000 -0.00009 -0.00009 3.14004 D90 -0.00004 -0.00000 0.00009 0.00010 0.00018 0.00014 D91 0.00320 0.00000 -0.00026 0.00080 0.00055 0.00375 D92 -3.13696 0.00001 -0.00017 0.00099 0.00082 -3.13614 D93 -3.14145 0.00001 0.00034 -0.00039 -0.00005 -3.14150 D94 0.00243 -0.00000 0.00056 -0.00092 -0.00036 0.00207 D95 -0.00129 -0.00000 0.00026 -0.00058 -0.00032 -0.00161 D96 -3.14059 -0.00001 0.00048 -0.00111 -0.00063 -3.14122 D97 0.00007 0.00000 -0.00042 0.00046 0.00005 0.00012 D98 -3.13481 -0.00002 0.00040 -0.00116 -0.00075 -3.13556 D99 3.13936 0.00001 -0.00063 0.00099 0.00036 3.13972 D100 0.00448 -0.00001 0.00018 -0.00063 -0.00044 0.00404 D101 -3.12447 -0.00001 -0.00042 -0.00192 -0.00233 -3.12681 D102 0.01507 -0.00001 -0.00024 -0.00196 -0.00220 0.01287 D103 -0.00459 -0.00003 0.00009 -0.00110 -0.00101 -0.00560 D104 3.13496 -0.00003 0.00027 -0.00115 -0.00088 3.13408 D105 0.00840 -0.00002 0.00233 -0.00271 -0.00037 0.00802 D106 3.12352 0.00001 0.00037 0.00217 0.00253 3.12605 D107 -3.11110 0.00001 0.00181 -0.00354 -0.00173 -3.11283 D108 0.00402 0.00004 -0.00015 0.00133 0.00118 0.00520 D109 -3.14151 0.00001 0.00012 0.00053 0.00065 -3.14085 D110 0.00120 0.00001 -0.00003 0.00021 0.00018 0.00137 D111 0.00215 0.00001 -0.00006 0.00058 0.00052 0.00267 D112 -3.13833 0.00000 -0.00021 0.00025 0.00004 -3.13829 D113 -3.13745 0.00001 -0.00013 0.00021 0.00008 -3.13738 D114 0.00016 -0.00000 -0.00024 0.00008 -0.00016 -0.00000 D115 0.00302 0.00002 0.00003 0.00053 0.00056 0.00358 D116 3.14064 0.00001 -0.00009 0.00040 0.00032 3.14095 D117 -0.00362 -0.00001 -0.00008 -0.00033 -0.00041 -0.00403 D118 3.13288 -0.00000 -0.00070 0.00103 0.00033 3.13321 D119 -3.14119 0.00000 0.00003 -0.00020 -0.00017 -3.14135 D120 -0.00469 0.00001 -0.00059 0.00116 0.00058 -0.00411 D121 3.11555 0.00002 -0.00181 0.00420 0.00240 3.11795 D122 0.00011 -0.00002 0.00015 -0.00062 -0.00047 -0.00036 D123 -0.02105 0.00001 -0.00120 0.00287 0.00167 -0.01938 D124 -3.13650 -0.00003 0.00076 -0.00195 -0.00120 -3.13769 Item Value Threshold Converged? Maximum Force 0.000677 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.111576 0.000006 NO RMS Displacement 0.014844 0.000004 NO Predicted change in Energy=-1.410420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.875445 8.149583 6.746939 2 9 0 -1.792627 10.944435 2.993839 3 9 0 2.396237 9.326153 -0.055594 4 8 0 1.191021 8.331158 4.477108 5 7 0 1.077943 11.302777 4.949033 6 7 0 2.373503 11.074816 5.289097 7 7 0 2.177736 13.007972 4.101952 8 7 0 -0.463890 7.298379 6.528636 9 7 0 3.536862 3.923826 12.082630 10 6 0 2.979861 12.129457 4.759574 11 6 0 0.987388 12.446553 4.238849 12 6 0 0.040007 10.332883 5.218401 13 6 0 0.060906 9.137491 4.230115 14 6 0 -1.252125 8.305649 4.411473 15 6 0 -1.258332 7.079724 3.500092 16 6 0 -1.408547 7.888499 5.844019 17 6 0 -2.143893 7.417988 8.111343 18 6 0 -0.857337 7.027032 7.822109 19 6 0 2.786168 4.452289 11.358422 20 6 0 0.073976 6.368663 8.739388 21 6 0 -0.228905 6.220857 10.102624 22 6 0 0.653436 5.593408 10.963840 23 6 0 1.873615 5.097161 10.476211 24 6 0 2.189305 5.241906 9.116587 25 6 0 1.297107 5.870309 8.264055 26 6 0 0.178227 9.634289 2.799374 27 6 0 1.250332 9.243790 1.995523 28 6 0 1.350269 9.721319 0.697565 29 6 0 0.418177 10.587838 0.147154 30 6 0 -0.652032 10.989608 0.939573 31 6 0 -0.749681 10.510472 2.235504 32 1 0 4.047244 12.269938 4.862414 33 1 0 0.044342 12.824738 3.867455 34 1 0 1.024598 7.879008 5.323925 35 1 0 -2.094673 8.952887 4.148652 36 1 0 -2.696704 7.303152 9.032535 37 1 0 -1.161288 6.610003 10.499317 38 1 0 0.409978 5.486933 12.015460 39 1 0 3.131158 4.858848 8.738417 40 1 0 1.538880 5.977051 7.212216 41 1 0 2.000502 8.570565 2.390410 42 1 0 0.531434 10.939687 -0.871599 43 1 0 -1.407666 11.671462 0.566717 44 1 0 -0.916684 10.856887 5.170178 45 1 0 0.177007 9.959858 6.236257 46 1 0 -0.396606 6.443056 3.713918 47 1 0 -2.167689 6.493127 3.648273 48 1 0 -1.212454 7.379525 2.449980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.803066 0.000000 3 F 8.686161 5.428118 0.000000 4 O 4.660606 4.234556 4.794575 0.000000 5 N 5.366970 3.491613 5.539968 3.010984 0.000000 6 N 6.183343 4.758345 5.623528 3.096005 1.358707 7 N 7.492298 4.609759 5.557762 4.794469 2.198813 8 N 2.566672 5.249195 7.459509 2.830923 4.572482 9 N 9.351166 12.660905 13.335016 9.097884 10.553834 10 C 7.353477 5.224819 5.602230 4.207947 2.082448 11 C 6.298884 3.396305 5.492177 4.127313 1.349365 12 C 3.950074 2.946391 5.863476 2.425129 1.445879 13 C 3.991556 2.868624 4.884329 1.410085 2.497933 14 C 2.848495 3.043849 5.857189 2.444161 3.834184 15 C 3.781755 3.934177 5.571823 2.918900 5.039026 16 C 1.742188 4.196402 7.165798 2.970210 4.317514 17 C 1.712308 6.224794 9.536914 5.016293 5.955839 18 C 2.547326 6.287527 8.827792 4.133466 5.502897 19 C 8.184719 11.536012 12.417180 8.058697 9.535591 20 C 3.980026 7.578470 9.565111 4.823505 6.302398 21 C 4.688793 8.677110 10.941829 6.173815 7.354812 22 C 6.063768 9.906443 11.764296 7.061300 8.303914 23 C 6.765968 10.179284 11.361181 6.849372 8.348201 24 C 6.302500 9.266211 10.042550 5.662580 7.438937 25 C 4.990683 7.941561 9.075655 4.517521 6.367818 26 C 5.206969 2.374566 3.628411 2.353443 2.866074 27 C 6.387118 3.626076 2.350949 2.644746 3.604493 28 C 7.544663 4.080035 1.348130 4.030243 4.544244 29 C 7.768538 3.621938 2.354927 4.943521 4.899436 30 C 6.836286 2.350108 3.612394 4.793575 4.377975 31 C 5.517763 1.360563 4.067990 3.679745 3.366185 32 H 8.273595 6.273167 5.964772 4.880620 3.124044 33 H 6.218814 2.770054 5.758631 4.677480 2.134130 34 H 4.160350 4.771048 5.737147 0.974287 3.444646 35 H 2.829487 2.321871 6.163058 3.360092 4.028409 36 H 2.443838 7.109300 10.612477 6.076440 6.849814 37 H 4.403292 8.690114 11.464712 6.690496 7.605389 38 H 6.755815 10.771511 12.821669 8.094837 9.176307 39 H 7.132616 9.709696 9.890984 5.829221 7.752377 40 H 4.941927 7.319053 8.048143 3.625416 5.804982 41 H 6.552207 4.515220 2.590455 2.250974 3.855211 42 H 8.799637 4.510310 2.597469 5.987333 5.857497 43 H 7.263136 2.562750 4.511920 5.762115 5.051621 44 H 3.694917 2.347635 6.373954 3.361856 2.055787 45 H 3.585436 3.919454 6.701788 2.602978 2.066897 46 H 4.272715 4.767577 5.506491 2.582237 5.226537 47 H 3.584201 4.514764 6.524882 3.917430 5.946330 48 H 4.671443 3.652529 4.805197 3.285049 5.184891 6 7 8 9 10 6 N 0.000000 7 N 2.277000 0.000000 8 N 4.883516 6.742880 0.000000 9 N 9.931876 12.167997 7.631544 0.000000 10 C 1.326776 1.359286 6.190987 11.012256 0.000000 11 C 2.214949 1.323201 5.818335 11.860084 2.083664 12 C 2.449625 3.601728 3.343477 10.021059 3.475765 13 C 3.197307 4.413390 2.990141 10.046221 4.213370 14 C 4.645825 5.828515 2.473517 10.048951 5.714227 15 C 5.687840 6.878438 3.138635 10.325383 6.711809 16 C 4.976389 6.488854 1.307409 8.893591 6.198377 17 C 6.460985 8.124015 2.311207 7.762168 7.725617 18 C 5.765330 7.669608 1.378950 6.862282 7.080816 19 C 8.992489 11.235046 6.479965 1.169312 10.125277 20 C 6.272177 8.367319 2.457864 5.398711 7.580886 21 C 7.314608 9.373629 3.740276 4.835057 8.588127 22 C 8.075095 10.216885 4.881227 3.514732 9.307261 23 C 7.930220 10.163887 5.088481 2.593007 9.130001 24 C 6.979000 9.244375 4.238634 3.514349 8.188217 25 C 6.090640 8.309322 2.855201 4.835991 7.368174 26 C 3.618436 4.132370 4.447041 11.404764 4.232896 27 C 3.932150 4.412050 5.222288 11.630991 4.354116 28 C 4.895011 4.803815 6.569870 12.961937 4.995459 29 C 5.522683 4.959186 7.233387 14.021086 5.496657 30 C 5.299008 4.699151 6.700611 13.843404 5.392802 31 C 4.404224 4.276786 5.369376 12.598581 4.785554 32 H 2.100425 2.148967 6.916864 11.047605 1.081488 33 H 3.241648 2.154051 6.154740 12.606071 3.145881 34 H 3.468998 5.397149 2.001013 8.224051 4.712522 35 H 5.076198 5.890617 3.325834 10.952335 6.017866 36 H 7.344779 8.978630 3.354847 7.718825 8.589227 37 H 7.718529 9.644136 4.089809 5.638709 8.975419 38 H 8.962356 11.059594 5.843819 3.496458 10.167365 39 H 7.149133 9.424120 4.874302 3.496086 8.289502 40 H 5.512004 7.714643 2.494850 5.650539 6.778199 41 H 3.848738 4.759345 4.981625 10.857795 4.386091 42 H 6.431614 5.632435 8.307422 15.035523 6.254635 43 H 6.078988 5.209534 7.453794 14.733990 6.086066 44 H 3.299540 3.917104 3.835806 10.755622 4.119599 45 H 2.639098 4.224828 2.753126 9.049994 3.839759 46 H 5.622090 7.062289 2.942574 9.584051 6.695453 47 H 6.656320 7.844217 3.442071 10.501504 7.713656 48 H 5.880038 6.775088 4.147574 11.282101 6.743263 11 12 13 14 15 11 C 0.000000 12 C 2.514887 0.000000 13 C 3.436326 1.551163 0.000000 14 C 4.710871 2.535826 1.564897 0.000000 15 C 5.864458 3.901450 2.551025 1.527595 0.000000 16 C 5.393786 2.909419 2.514749 1.500224 2.484085 17 C 7.077259 4.651360 4.783489 3.907970 4.707683 18 C 6.753812 4.302693 4.266102 3.663763 4.340899 19 C 10.855054 8.934352 8.954939 8.911583 9.220344 20 C 7.617737 5.302220 5.291514 4.923546 5.452602 21 C 8.638432 6.390360 6.563315 6.146750 6.737270 22 C 9.607425 7.473217 7.632475 7.343087 7.846753 23 C 9.680064 7.643262 7.656624 7.539608 7.899740 24 C 8.783158 6.762646 6.601763 6.585444 6.841696 25 C 7.716553 5.547150 5.336230 5.222246 5.539702 26 C 3.261236 2.521672 1.519076 2.531808 3.013387 27 C 3.919100 3.610811 2.533661 3.602668 3.638722 28 C 4.483222 4.746447 3.805552 4.750757 4.651557 29 C 4.529988 5.091715 4.347611 5.116905 5.134173 30 C 3.961769 4.383900 3.842692 4.429203 4.712860 31 C 3.283171 3.090764 2.553546 3.138237 3.691604 32 H 3.127738 4.465070 5.109101 6.633419 7.546083 33 H 1.081801 2.834505 3.705076 4.732753 5.902296 34 H 4.694810 2.646140 1.925851 2.489590 3.029355 35 H 4.659714 2.757827 2.165002 1.094476 2.151473 36 H 7.937665 5.587171 5.833734 4.944292 5.720731 37 H 8.824714 6.571987 6.869123 6.320231 7.015641 38 H 10.452052 8.355843 8.605814 8.278187 8.822230 39 H 9.078278 7.204914 6.932390 7.058049 7.186096 40 H 7.141394 5.019480 4.589740 4.588708 4.777044 41 H 4.412076 3.866114 2.732755 3.838549 3.751533 42 H 5.347450 6.139855 5.431095 6.166854 6.100349 43 H 4.452146 5.052298 4.690223 5.112244 5.450784 44 H 2.649509 1.091863 2.189914 2.682717 4.144017 45 H 3.290898 1.092679 2.171261 2.847571 4.223975 46 H 6.183281 4.193430 2.781323 2.165121 1.092537 47 H 6.763621 4.699250 3.506828 2.169324 1.092239 48 H 5.806387 4.237350 2.807272 2.169501 1.093032 16 17 18 19 20 16 C 0.000000 17 C 2.429583 0.000000 18 C 2.226835 1.375401 0.000000 19 C 7.733810 6.606390 5.692973 0.000000 20 C 3.590394 2.532679 1.463623 4.229400 0.000000 21 C 4.723166 3.010897 2.499119 3.714233 1.404278 22 C 5.977606 4.392138 3.769375 2.450795 2.425898 23 C 6.326243 5.207610 4.269281 1.423696 2.805704 24 C 5.537029 4.952015 3.760901 2.450625 2.426207 25 C 4.153339 3.776123 2.484945 3.715265 1.403691 26 C 3.851687 6.206548 5.753090 10.339815 6.779302 27 C 4.870049 7.228940 6.580683 10.629259 7.424950 28 C 6.120154 8.513437 7.930437 11.978245 8.805688 29 C 6.563355 8.946534 8.556355 12.997880 9.578434 30 C 5.851733 8.149626 7.944398 12.771460 9.094907 31 C 4.508905 6.784745 6.584535 11.507886 7.754579 32 H 7.065848 8.510413 7.765486 10.242268 8.102026 33 H 5.512182 7.213315 7.075713 11.564174 8.088109 34 H 2.488128 4.245182 3.241676 7.159657 3.853596 35 H 2.116119 4.249854 4.328302 9.800958 5.697026 36 H 3.488354 1.080455 2.219154 6.602959 2.938685 37 H 4.833993 2.705692 2.726489 4.579979 2.163671 38 H 6.867404 5.049095 4.643511 2.673662 3.409252 39 H 6.177803 5.896489 4.631278 2.673711 3.409679 40 H 3.770003 4.055557 2.686314 4.590387 2.152105 41 H 4.900433 7.157759 6.328751 9.899631 6.990664 42 H 7.627110 10.012642 9.634216 14.026531 10.652445 43 H 6.493129 8.692264 8.632167 13.644252 9.854313 44 H 3.083394 4.688552 4.658761 9.644914 5.819349 45 H 2.637870 3.919646 3.490883 7.961006 4.378694 46 H 2.765983 4.831237 4.174989 8.516552 5.048002 47 H 2.710104 4.557952 4.407151 9.388936 5.564171 48 H 3.437588 5.737603 5.395380 10.194020 6.498722 21 22 23 24 25 21 C 0.000000 22 C 1.383442 0.000000 23 C 2.413058 1.404592 0.000000 24 C 2.788970 2.427919 1.403278 0.000000 25 C 2.414939 2.789233 2.413245 1.384817 0.000000 26 C 8.071848 9.122118 9.077097 7.952650 6.729203 27 C 8.777890 9.701149 9.460713 8.222305 7.118782 28 C 10.158846 11.087003 10.829527 9.573352 8.490282 29 C 10.890391 11.916391 11.787928 10.590875 9.429300 30 C 10.338352 11.459020 11.491183 10.390998 9.146278 31 C 8.975722 10.115834 10.202689 9.151215 7.878063 32 H 9.073953 9.660298 9.364192 8.422776 7.751752 33 H 9.086432 10.149966 10.331377 9.468559 8.322476 34 H 5.211208 6.096750 5.916549 4.763941 3.571204 35 H 6.811377 8.079913 8.405470 7.536858 6.159789 36 H 2.899394 4.228073 5.276212 5.303667 4.312090 37 H 1.085421 2.131307 3.391145 3.874288 3.404005 38 H 2.146103 1.084672 2.159500 3.410206 3.873888 39 H 3.873777 3.410453 2.158271 1.084819 2.147514 40 H 3.396905 3.873741 3.397045 2.142457 1.084534 41 H 8.364785 9.175061 8.801182 7.507135 6.502757 42 H 11.969922 12.987502 12.833914 11.617965 10.475926 43 H 11.046814 12.218471 12.336381 11.286172 10.010903 44 H 6.804031 7.983483 8.313495 7.533215 6.272074 45 H 5.393856 6.453132 6.670945 5.882577 4.700106 46 H 6.394768 7.374677 7.259060 6.108890 4.888809 47 H 6.744751 7.892133 8.056153 7.102916 5.805012 48 H 7.802105 8.897054 8.896819 7.783639 6.509923 26 27 28 29 30 26 C 0.000000 27 C 1.395735 0.000000 28 C 2.408082 1.386621 0.000000 29 C 2.828623 2.432163 1.386580 0.000000 30 C 2.446443 2.789606 2.382506 1.390933 0.000000 31 C 1.395227 2.379522 2.719892 2.393968 1.385115 32 H 5.115865 5.019896 5.578091 6.183306 6.253889 33 H 3.367149 4.216839 4.624377 4.357077 3.524930 34 H 3.189155 3.604421 4.990329 5.874051 5.631116 35 H 2.729639 3.988690 4.936407 4.999947 4.065419 36 H 7.249256 8.298476 9.575868 9.972043 9.125058 37 H 8.380318 9.223192 10.585960 11.202016 10.527535 38 H 10.108932 10.734026 12.120599 12.918049 12.413000 39 H 8.172935 8.260257 9.564021 10.676676 10.617002 40 H 5.890665 6.161877 7.516369 8.510607 8.322973 41 H 2.149290 1.082554 2.147735 3.406662 3.872033 42 H 3.912143 3.407825 2.148764 1.083735 2.164123 43 H 3.413193 3.872987 3.380294 2.164250 1.083941 44 H 2.883451 4.168510 5.141290 5.204327 4.240952 45 H 3.452269 4.432675 5.666618 6.126149 5.459171 46 H 3.369093 3.675513 4.785077 5.528553 5.332294 47 H 4.011340 4.688347 5.612836 5.975885 5.463754 48 H 2.672083 3.122072 3.888767 4.272615 3.953239 31 32 33 34 35 31 C 0.000000 32 H 5.745160 0.000000 33 H 2.941014 4.161847 0.000000 34 H 4.428432 5.350668 5.248091 0.000000 35 H 2.809841 7.016795 4.432345 3.502047 0.000000 36 H 7.763854 9.356265 8.042344 5.285214 5.190027 37 H 9.147332 9.536159 9.168319 5.759614 6.833100 38 H 11.055691 10.507375 10.971193 7.132771 8.953926 39 H 9.449320 8.413493 9.834130 5.021725 8.070713 40 H 7.110350 7.170347 7.766073 2.729023 5.607471 41 H 3.369086 4.897480 4.909808 3.167988 4.473035 42 H 3.388152 6.856340 5.123408 6.927878 6.003893 43 H 2.136748 6.969019 3.785927 6.552072 4.548943 44 H 2.959764 5.170301 2.548155 3.558087 2.460973 45 H 4.143422 4.711968 3.719726 2.425015 3.245399 46 H 4.342147 7.417506 6.398740 2.583390 3.061319 47 H 4.488399 8.571527 6.710471 3.862534 2.511201 48 H 3.172221 7.576305 5.765338 3.676064 2.477754 36 37 38 39 40 36 H 0.000000 37 H 2.233698 0.000000 38 H 4.674181 2.455373 0.000000 39 H 6.326540 4.959073 4.305615 0.000000 40 H 4.797111 4.300764 4.958406 2.472856 0.000000 41 H 8.233341 8.921608 10.231331 7.439921 5.494472 42 H 11.033455 12.284511 13.993698 11.665658 9.538908 43 H 9.613211 11.150588 13.138720 11.566733 9.234236 44 H 5.542139 6.818767 8.800814 8.068075 5.832025 45 H 4.809935 5.584464 7.311670 6.403758 4.320873 46 H 5.858149 6.830392 8.395258 6.340382 4.025091 47 H 5.470491 6.925555 8.812867 7.527166 5.167851 48 H 6.748249 8.086199 9.884969 8.047685 5.675885 41 42 43 44 45 41 H 0.000000 42 H 4.290875 0.000000 43 H 4.955505 2.522768 0.000000 44 H 4.632964 6.213451 4.700686 0.000000 45 H 4.477254 7.183822 6.130617 1.771255 0.000000 46 H 3.467578 6.489061 6.185737 4.676867 4.365675 47 H 4.824084 6.891038 6.073613 4.787861 4.920720 48 H 3.427129 5.171923 4.691003 4.424817 4.787966 46 47 48 46 H 0.000000 47 H 1.773006 0.000000 48 H 1.772038 1.770333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420598 0.0694961 0.0646471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6323763127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.004183 -0.001298 0.000724 Rot= 1.000000 0.000067 0.000149 -0.000048 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 914 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3215 389. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28951921 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000028987 0.000108096 0.000061166 2 9 0.000084016 0.000055095 -0.000076136 3 9 0.000059826 -0.000020604 -0.000032036 4 8 0.000056070 -0.000134139 0.000238641 5 7 -0.000038810 0.000064355 -0.000238651 6 7 -0.000056167 0.000286058 0.000196196 7 7 0.000131247 0.000009091 0.000098852 8 7 0.000200921 0.000192515 -0.000080370 9 7 -0.000027034 -0.000070173 0.000037025 10 6 0.000254790 -0.000062158 -0.000138724 11 6 -0.000136849 -0.000148925 0.000112153 12 6 -0.000184425 -0.000019145 0.000117976 13 6 -0.000387685 -0.000082392 -0.000017939 14 6 0.000216848 0.000097762 -0.000023398 15 6 -0.000054696 -0.000078665 -0.000077405 16 6 0.000000483 -0.000069933 0.000061407 17 6 -0.000053968 -0.000088943 -0.000023239 18 6 -0.000024256 0.000035419 -0.000038361 19 6 0.000060938 0.000144025 -0.000098809 20 6 0.000005946 0.000027126 -0.000035045 21 6 -0.000026525 0.000016764 0.000048194 22 6 -0.000024867 0.000003257 0.000026739 23 6 -0.000043677 -0.000050640 0.000037837 24 6 0.000042368 -0.000029109 -0.000030250 25 6 0.000012145 0.000008271 0.000000033 26 6 -0.000086409 -0.000031044 -0.000181625 27 6 0.000021879 0.000044602 -0.000001059 28 6 -0.000074483 0.000048090 0.000023677 29 6 0.000020129 0.000021507 -0.000007543 30 6 0.000012118 -0.000008201 -0.000000763 31 6 -0.000088999 -0.000057987 -0.000031010 32 1 0.000033427 -0.000007807 -0.000027741 33 1 -0.000023409 -0.000032822 -0.000009538 34 1 -0.000031919 -0.000022267 -0.000019396 35 1 0.000045728 0.000002217 0.000033954 36 1 -0.000018833 -0.000017548 -0.000001493 37 1 0.000009773 -0.000019140 -0.000004405 38 1 -0.000014275 0.000002383 -0.000004927 39 1 -0.000002432 -0.000000544 -0.000016375 40 1 0.000016672 -0.000010612 -0.000005991 41 1 -0.000004618 -0.000000271 -0.000000824 42 1 -0.000015024 0.000005893 0.000002267 43 1 -0.000001429 0.000000612 -0.000005495 44 1 0.000054024 -0.000049069 0.000172694 45 1 0.000044142 -0.000046734 -0.000040074 46 1 0.000004018 -0.000006590 0.000003401 47 1 0.000012521 0.000002868 0.000003036 48 1 -0.000008227 -0.000010541 -0.000006628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387685 RMS 0.000084615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403372 RMS 0.000071154 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 DE= -1.01D-05 DEPred=-1.41D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 1.1431D-01 1.8329D-01 Trust test= 7.18D-01 RLast= 6.11D-02 DXMaxT set to 1.14D-01 ITU= 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00255 0.00312 0.00389 0.00734 0.00890 Eigenvalues --- 0.00979 0.01133 0.01246 0.01521 0.01633 Eigenvalues --- 0.01738 0.01810 0.01862 0.02022 0.02047 Eigenvalues --- 0.02118 0.02124 0.02134 0.02155 0.02171 Eigenvalues --- 0.02174 0.02184 0.02204 0.02208 0.02218 Eigenvalues --- 0.02230 0.02235 0.02245 0.02256 0.02257 Eigenvalues --- 0.02328 0.02394 0.02454 0.02494 0.03004 Eigenvalues --- 0.03669 0.04354 0.04578 0.05003 0.05356 Eigenvalues --- 0.05400 0.05564 0.05627 0.05874 0.06368 Eigenvalues --- 0.07121 0.07982 0.08795 0.09647 0.12756 Eigenvalues --- 0.15213 0.15623 0.15963 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16007 0.16024 0.16143 0.16288 0.16662 Eigenvalues --- 0.18766 0.18972 0.20733 0.22031 0.22233 Eigenvalues --- 0.22381 0.22774 0.23284 0.23431 0.23749 Eigenvalues --- 0.24103 0.24387 0.24623 0.24908 0.24965 Eigenvalues --- 0.25015 0.25057 0.25297 0.26021 0.26353 Eigenvalues --- 0.28345 0.29394 0.29628 0.30025 0.30381 Eigenvalues --- 0.32043 0.33144 0.34369 0.34405 0.34471 Eigenvalues --- 0.34519 0.34634 0.34801 0.34831 0.35220 Eigenvalues --- 0.35392 0.35426 0.35439 0.35484 0.35527 Eigenvalues --- 0.35714 0.35799 0.35945 0.36278 0.36754 Eigenvalues --- 0.38730 0.40315 0.41427 0.41781 0.42286 Eigenvalues --- 0.42897 0.43904 0.45167 0.45539 0.45605 Eigenvalues --- 0.46580 0.46711 0.46919 0.47159 0.47355 Eigenvalues --- 0.47544 0.48007 0.48747 0.50158 0.51242 Eigenvalues --- 0.52379 0.53135 0.53591 0.55569 0.58747 Eigenvalues --- 0.62829 0.67046 1.22022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-9.85220444D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59066 0.39189 0.01745 Iteration 1 RMS(Cart)= 0.01074915 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 0.00001 0.00024 -0.00017 0.00008 3.29233 R2 3.23579 -0.00004 -0.00028 0.00021 -0.00007 3.23573 R3 2.57109 -0.00009 -0.00014 -0.00017 -0.00032 2.57077 R4 2.54760 0.00007 0.00014 0.00019 0.00033 2.54792 R5 2.66467 0.00015 0.00015 0.00016 0.00031 2.66499 R6 1.84114 -0.00000 0.00003 0.00013 0.00015 1.84129 R7 2.56758 0.00012 0.00014 0.00006 0.00020 2.56778 R8 2.54993 -0.00016 -0.00015 -0.00009 -0.00024 2.54969 R9 2.73231 0.00019 0.00060 -0.00011 0.00049 2.73281 R10 2.50724 0.00001 -0.00003 -0.00003 -0.00005 2.50719 R11 2.56868 -0.00002 0.00014 -0.00019 -0.00005 2.56863 R12 2.50049 0.00024 0.00038 -0.00011 0.00028 2.50076 R13 2.47064 -0.00007 0.00012 -0.00025 -0.00013 2.47051 R14 2.60584 -0.00002 0.00010 -0.00002 0.00008 2.60592 R15 2.20968 0.00004 0.00013 -0.00013 0.00000 2.20968 R16 2.04372 0.00003 0.00004 -0.00001 0.00003 2.04375 R17 2.04431 0.00001 -0.00006 0.00011 0.00004 2.04435 R18 2.93127 0.00015 0.00097 -0.00097 0.00000 2.93128 R19 2.06332 -0.00008 -0.00019 0.00019 -0.00000 2.06332 R20 2.06486 -0.00002 -0.00015 0.00003 -0.00013 2.06474 R21 2.95723 -0.00040 0.00038 -0.00124 -0.00086 2.95636 R22 2.87064 0.00031 0.00025 0.00005 0.00031 2.87094 R23 2.88674 0.00013 -0.00017 0.00059 0.00042 2.88716 R24 2.83501 -0.00013 0.00006 0.00005 0.00011 2.83512 R25 2.06826 -0.00004 -0.00026 0.00017 -0.00009 2.06817 R26 2.06460 0.00001 -0.00003 0.00006 0.00003 2.06463 R27 2.06403 -0.00001 -0.00007 0.00011 0.00004 2.06407 R28 2.06553 0.00000 0.00002 -0.00001 0.00001 2.06554 R29 2.59913 0.00003 -0.00002 -0.00002 -0.00003 2.59910 R30 2.04176 0.00001 0.00001 -0.00001 0.00000 2.04177 R31 2.76585 -0.00004 -0.00001 -0.00007 -0.00008 2.76577 R32 2.69040 -0.00005 -0.00029 0.00032 0.00003 2.69042 R33 2.65370 0.00003 0.00019 -0.00019 -0.00000 2.65370 R34 2.65259 0.00003 0.00020 -0.00026 -0.00005 2.65254 R35 2.61433 -0.00002 -0.00004 0.00006 0.00002 2.61434 R36 2.05115 -0.00002 -0.00013 0.00013 0.00000 2.05115 R37 2.65429 0.00004 0.00017 -0.00022 -0.00004 2.65425 R38 2.04973 -0.00000 -0.00005 0.00005 -0.00000 2.04973 R39 2.65181 0.00003 0.00014 -0.00015 -0.00000 2.65181 R40 2.61693 -0.00002 -0.00007 0.00010 0.00003 2.61696 R41 2.05001 0.00000 -0.00003 0.00001 -0.00002 2.04999 R42 2.04947 0.00001 -0.00001 0.00001 -0.00000 2.04947 R43 2.63756 0.00003 0.00012 -0.00014 -0.00002 2.63753 R44 2.63660 0.00007 -0.00008 0.00033 0.00025 2.63684 R45 2.62033 0.00002 -0.00003 -0.00002 -0.00004 2.62029 R46 2.04573 -0.00000 0.00011 -0.00012 -0.00002 2.04572 R47 2.62026 -0.00003 0.00012 -0.00027 -0.00015 2.62010 R48 2.62848 -0.00003 -0.00014 0.00019 0.00005 2.62853 R49 2.04796 -0.00000 0.00003 -0.00005 -0.00003 2.04794 R50 2.61749 0.00002 0.00008 -0.00003 0.00005 2.61754 R51 2.04835 0.00000 -0.00006 0.00007 0.00002 2.04837 A1 1.56001 -0.00005 0.00013 -0.00016 -0.00004 1.55997 A2 1.85534 -0.00003 -0.00055 0.00009 -0.00046 1.85489 A3 1.91552 -0.00008 -0.00027 0.00013 -0.00013 1.91539 A4 2.12389 0.00005 0.00012 -0.00085 -0.00072 2.12317 A5 2.23759 0.00004 0.00005 0.00087 0.00093 2.23852 A6 1.77473 0.00018 0.00065 -0.00050 0.00015 1.77488 A7 1.77888 0.00009 0.00038 -0.00041 -0.00004 1.77885 A8 1.95395 -0.00011 -0.00021 0.00025 0.00004 1.95399 A9 2.02321 -0.00018 -0.00067 0.00061 -0.00006 2.02315 A10 2.11339 0.00009 0.00041 -0.00035 0.00006 2.11345 A11 2.14655 0.00008 0.00025 -0.00027 -0.00002 2.14653 A12 1.93235 -0.00000 -0.00008 0.00018 0.00010 1.93245 A13 2.13591 -0.00003 -0.00048 0.00087 0.00038 2.13630 A14 2.21476 0.00004 0.00057 -0.00106 -0.00049 2.21427 A15 1.96988 -0.00004 0.00062 -0.00101 -0.00040 1.96949 A16 1.87426 0.00003 0.00016 0.00100 0.00115 1.87542 A17 1.88866 0.00001 -0.00012 -0.00111 -0.00123 1.88743 A18 1.93212 0.00007 -0.00010 0.00061 0.00051 1.93263 A19 1.90575 -0.00003 -0.00002 0.00010 0.00009 1.90583 A20 1.89108 -0.00004 -0.00059 0.00044 -0.00015 1.89093 A21 1.91758 -0.00009 0.00045 -0.00129 -0.00083 1.91675 A22 1.92644 -0.00010 -0.00045 0.00031 -0.00014 1.92630 A23 1.86512 0.00006 -0.00007 -0.00010 -0.00016 1.86496 A24 1.90128 0.00001 -0.00024 0.00084 0.00059 1.90188 A25 1.92739 0.00009 0.00022 -0.00027 -0.00005 1.92735 A26 1.92602 0.00003 0.00009 0.00047 0.00056 1.92658 A27 1.93998 0.00011 0.00010 0.00018 0.00028 1.94026 A28 1.92405 -0.00029 -0.00031 0.00104 0.00073 1.92478 A29 1.87941 0.00008 -0.00004 0.00016 0.00012 1.87953 A30 1.92424 0.00012 0.00095 -0.00140 -0.00045 1.92378 A31 1.90518 -0.00007 -0.00028 -0.00002 -0.00029 1.90489 A32 1.88964 0.00005 -0.00047 0.00007 -0.00040 1.88924 A33 1.92590 -0.00000 0.00035 -0.00041 -0.00006 1.92584 A34 1.93204 -0.00000 -0.00025 0.00034 0.00009 1.93214 A35 1.93146 0.00002 -0.00024 0.00037 0.00013 1.93159 A36 1.89352 -0.00000 0.00008 -0.00014 -0.00006 1.89346 A37 1.89100 -0.00000 0.00020 -0.00021 -0.00001 1.89099 A38 1.88872 -0.00001 -0.00014 0.00004 -0.00010 1.88862 A39 1.98736 0.00012 -0.00006 0.00006 0.00000 1.98737 A40 2.14243 0.00009 -0.00039 -0.00022 -0.00060 2.14183 A41 2.15339 -0.00021 0.00043 0.00016 0.00060 2.15399 A42 1.93212 -0.00001 -0.00012 0.00019 0.00007 1.93220 A43 2.10155 -0.00000 -0.00004 0.00011 0.00006 2.10162 A44 2.24936 0.00002 0.00016 -0.00027 -0.00011 2.24926 A45 1.99129 0.00006 0.00027 -0.00035 -0.00008 1.99121 A46 2.08844 -0.00004 -0.00010 0.00026 0.00016 2.08860 A47 2.20343 -0.00002 -0.00018 0.00009 -0.00008 2.20335 A48 2.11590 -0.00003 -0.00006 -0.00009 -0.00015 2.11575 A49 2.09663 0.00000 -0.00010 0.00029 0.00019 2.09682 A50 2.07066 0.00003 0.00016 -0.00020 -0.00004 2.07062 A51 2.11122 -0.00001 -0.00008 0.00010 0.00002 2.11124 A52 2.09709 0.00001 0.00013 -0.00015 -0.00002 2.09707 A53 2.07482 0.00000 -0.00005 0.00005 -0.00000 2.07482 A54 2.09228 -0.00002 -0.00022 0.00023 0.00001 2.09229 A55 2.10008 -0.00001 -0.00010 0.00007 -0.00004 2.10005 A56 2.09081 0.00003 0.00032 -0.00030 0.00002 2.09083 A57 2.09639 0.00001 -0.00020 0.00023 0.00004 2.09642 A58 2.09776 -0.00004 -0.00021 0.00020 -0.00001 2.09774 A59 2.08904 0.00004 0.00041 -0.00043 -0.00002 2.08902 A60 2.09248 -0.00002 -0.00029 0.00029 0.00000 2.09248 A61 2.09053 0.00003 0.00031 -0.00026 0.00005 2.09059 A62 2.10017 -0.00000 -0.00002 -0.00003 -0.00005 2.10011 A63 2.11068 -0.00001 0.00002 0.00001 0.00003 2.11070 A64 2.08029 0.00002 0.00010 0.00006 0.00016 2.08045 A65 2.09221 -0.00002 -0.00012 -0.00007 -0.00019 2.09202 A66 2.10629 -0.00011 0.00000 -0.00047 -0.00047 2.10582 A67 2.13489 0.00020 0.00018 0.00033 0.00051 2.13540 A68 2.04181 -0.00009 -0.00019 0.00011 -0.00008 2.04173 A69 2.09222 0.00005 0.00012 -0.00006 0.00006 2.09228 A70 2.09000 -0.00003 0.00001 -0.00001 -0.00000 2.09000 A71 2.10096 -0.00002 -0.00013 0.00007 -0.00006 2.10090 A72 2.06908 -0.00002 -0.00004 -0.00010 -0.00014 2.06895 A73 2.07484 0.00001 0.00011 -0.00013 -0.00002 2.07482 A74 2.13926 0.00001 -0.00008 0.00023 0.00016 2.13942 A75 2.06188 -0.00003 0.00005 -0.00024 -0.00019 2.06169 A76 2.10110 0.00003 0.00001 0.00024 0.00025 2.10135 A77 2.12019 -0.00000 -0.00005 -0.00001 -0.00006 2.12013 A78 2.07984 0.00003 -0.00007 0.00028 0.00020 2.08005 A79 2.12012 -0.00002 -0.00006 -0.00009 -0.00015 2.11997 A80 2.08322 -0.00001 0.00013 -0.00019 -0.00005 2.08316 A81 2.07699 0.00007 -0.00015 0.00049 0.00035 2.07733 A82 2.05464 -0.00009 -0.00007 -0.00015 -0.00022 2.05443 A83 2.15133 0.00002 0.00017 -0.00032 -0.00015 2.15118 A84 3.14233 -0.00009 0.00193 -0.00257 -0.00064 3.14169 A85 3.14001 0.00012 0.00124 0.00028 0.00151 3.14152 D1 0.00180 -0.00010 -0.00158 -0.00021 -0.00179 0.00001 D2 -3.14007 -0.00006 -0.00135 -0.00253 -0.00389 3.13923 D3 0.00320 0.00009 0.00135 0.00041 0.00176 0.00496 D4 -3.12176 0.00003 0.00136 -0.00120 0.00017 -3.12159 D5 1.23923 -0.00005 -0.00168 0.00105 -0.00063 1.23859 D6 -0.85784 0.00007 -0.00139 0.00064 -0.00075 -0.85859 D7 -2.95255 0.00005 -0.00120 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-0.00001 0.00076 3.13138 D26 -0.00629 0.00008 0.00134 -0.00005 0.00128 -0.00501 D27 3.13558 0.00004 0.00111 0.00229 0.00340 3.13898 D28 0.00892 -0.00001 -0.00026 0.00038 0.00012 0.00903 D29 -3.13963 -0.00001 -0.00126 0.00108 -0.00018 -3.13981 D30 1.22811 0.00007 -0.00465 0.00015 -0.00450 1.22361 D31 -2.94280 -0.00010 -0.00508 0.00026 -0.00482 -2.94762 D32 -0.82495 -0.00001 -0.00499 0.00122 -0.00377 -0.82872 D33 -2.95365 0.00012 -0.00410 0.00117 -0.00293 -2.95658 D34 -0.84138 -0.00005 -0.00453 0.00128 -0.00325 -0.84462 D35 1.27648 0.00005 -0.00444 0.00224 -0.00220 1.27428 D36 -0.87315 0.00010 -0.00489 0.00215 -0.00275 -0.87590 D37 1.23911 -0.00007 -0.00532 0.00226 -0.00306 1.23605 D38 -2.92622 0.00003 -0.00523 0.00322 -0.00201 -2.92823 D39 -0.99396 -0.00006 -0.00254 0.00139 -0.00115 -0.99511 D40 1.14516 -0.00003 -0.00147 0.00045 -0.00102 1.14414 D41 -3.07995 -0.00009 -0.00223 0.00121 -0.00102 -3.08098 D42 -3.10080 0.00010 -0.00266 0.00225 -0.00041 -3.10121 D43 -0.96167 0.00013 -0.00159 0.00131 -0.00028 -0.96196 D44 1.09639 0.00008 -0.00235 0.00207 -0.00029 1.09611 D45 1.06369 -0.00003 -0.00284 0.00175 -0.00109 1.06260 D46 -3.08037 -0.00000 -0.00177 0.00081 -0.00096 -3.08133 D47 -1.02230 -0.00006 -0.00253 0.00157 -0.00096 -1.02327 D48 0.02633 -0.00005 -0.00113 -0.00251 -0.00364 0.02269 D49 -3.09377 -0.00002 -0.00066 -0.00099 -0.00165 -3.09542 D50 2.11141 -0.00007 -0.00050 -0.00427 -0.00477 2.10665 D51 -1.00869 -0.00004 -0.00003 -0.00275 -0.00278 -1.01147 D52 -2.06866 0.00002 -0.00059 -0.00310 -0.00369 -2.07234 D53 1.09443 0.00005 -0.00013 -0.00158 -0.00170 1.09273 D54 1.02380 -0.00011 0.00109 -0.00113 -0.00005 1.02376 D55 3.12017 -0.00012 0.00125 -0.00136 -0.00010 3.12006 D56 -1.06904 -0.00011 0.00076 -0.00084 -0.00008 -1.06912 D57 -1.11522 0.00010 0.00074 -0.00160 -0.00086 -1.11608 D58 0.98115 0.00010 0.00091 -0.00182 -0.00092 0.98023 D59 3.07513 0.00010 0.00042 -0.00131 -0.00089 3.07423 D60 3.09435 0.00001 0.00092 -0.00084 0.00008 3.09444 D61 -1.09246 0.00000 0.00108 -0.00106 0.00002 -1.09244 D62 1.00151 0.00000 0.00059 -0.00055 0.00005 1.00156 D63 2.25658 0.00002 -0.00016 0.01131 0.01115 2.26773 D64 -0.88532 0.00006 0.00009 0.00877 0.00886 -0.87646 D65 -1.87826 0.00004 0.00040 0.01130 0.01170 -1.86656 D66 1.26304 0.00009 0.00065 0.00875 0.00940 1.27244 D67 0.20482 0.00006 0.00034 0.01049 0.01083 0.21565 D68 -2.93707 0.00011 0.00059 0.00795 0.00854 -2.92854 D69 -0.00745 -0.00007 -0.00093 -0.00053 -0.00146 -0.00891 D70 -3.14155 -0.00006 0.00015 -0.00129 -0.00114 3.14050 D71 3.11571 -0.00001 -0.00095 0.00125 0.00031 3.11602 D72 -0.01838 -0.00000 0.00013 0.00050 0.00063 -0.01776 D73 3.00647 0.00001 0.00160 -0.00228 -0.00068 3.00580 D74 -0.13486 0.00001 0.00086 -0.00160 -0.00073 -0.13559 D75 -0.14299 0.00001 0.00047 -0.00148 -0.00101 -0.14400 D76 2.99886 0.00001 -0.00027 -0.00080 -0.00107 2.99779 D77 3.13758 0.00001 -0.00050 0.00058 0.00008 3.13766 D78 -0.01544 0.00001 -0.00001 0.00011 0.00009 -0.01535 D79 -0.00427 0.00000 0.00023 -0.00009 0.00013 -0.00414 D80 3.12589 0.00001 0.00071 -0.00056 0.00015 3.12604 D81 -3.13907 -0.00000 0.00062 -0.00067 -0.00005 -3.13912 D82 -0.00335 -0.00000 0.00013 -0.00020 -0.00007 -0.00342 D83 0.00278 -0.00000 -0.00010 -0.00001 -0.00010 0.00267 D84 3.13850 -0.00000 -0.00059 0.00046 -0.00013 3.13837 D85 0.00284 0.00000 -0.00015 0.00014 -0.00001 0.00282 D86 3.13909 -0.00000 0.00017 -0.00026 -0.00010 3.13900 D87 -3.12747 -0.00000 -0.00063 0.00060 -0.00003 -3.12750 D88 0.00879 -0.00000 -0.00032 0.00020 -0.00011 0.00868 D89 3.14004 -0.00001 0.00004 -0.00026 -0.00022 3.13981 D90 0.00014 -0.00001 -0.00006 -0.00008 -0.00013 0.00000 D91 0.00375 -0.00001 -0.00028 0.00014 -0.00014 0.00361 D92 -3.13614 -0.00001 -0.00037 0.00032 -0.00005 -3.13620 D93 -3.14150 0.00001 0.00009 0.00016 0.00025 -3.14125 D94 0.00207 0.00001 0.00026 -0.00007 0.00020 0.00226 D95 -0.00161 0.00001 0.00018 -0.00002 0.00016 -0.00144 D96 -3.14122 0.00000 0.00035 -0.00025 0.00011 -3.14111 D97 0.00012 -0.00000 -0.00010 0.00006 -0.00004 0.00007 D98 -3.13556 -0.00000 0.00039 -0.00041 -0.00002 -3.13558 D99 3.13972 0.00000 -0.00028 0.00029 0.00001 3.13973 D100 0.00404 0.00000 0.00022 -0.00018 0.00004 0.00408 D101 -3.12681 0.00003 0.00087 0.00094 0.00181 -3.12500 D102 0.01287 0.00002 0.00085 0.00058 0.00143 0.01430 D103 -0.00560 0.00000 0.00043 -0.00050 -0.00006 -0.00566 D104 3.13408 -0.00001 0.00041 -0.00086 -0.00044 3.13363 D105 0.00802 0.00002 0.00063 -0.00145 -0.00082 0.00720 D106 3.12605 -0.00003 -0.00096 -0.00074 -0.00170 3.12435 D107 -3.11283 0.00005 0.00108 0.00003 0.00110 -3.11172 D108 0.00520 -0.00000 -0.00051 0.00073 0.00022 0.00542 D109 -3.14085 -0.00001 -0.00024 0.00004 -0.00020 -3.14106 D110 0.00137 -0.00000 -0.00008 0.00005 -0.00003 0.00135 D111 0.00267 0.00000 -0.00022 0.00040 0.00018 0.00285 D112 -3.13829 0.00001 -0.00006 0.00042 0.00036 -3.13793 D113 -3.13738 0.00001 -0.00006 0.00021 0.00015 -3.13722 D114 -0.00000 0.00000 0.00002 0.00004 0.00006 0.00006 D115 0.00358 -0.00000 -0.00022 0.00020 -0.00003 0.00356 D116 3.14095 -0.00000 -0.00015 0.00003 -0.00012 3.14084 D117 -0.00403 0.00000 0.00015 0.00002 0.00017 -0.00386 D118 3.13321 -0.00001 -0.00028 0.00004 -0.00024 3.13297 D119 -3.14135 0.00001 0.00008 0.00019 0.00026 -3.14109 D120 -0.00411 -0.00001 -0.00036 0.00021 -0.00015 -0.00426 D121 3.11795 -0.00005 -0.00135 0.00021 -0.00114 3.11681 D122 -0.00036 -0.00000 0.00022 -0.00050 -0.00028 -0.00063 D123 -0.01938 -0.00003 -0.00093 0.00019 -0.00074 -0.02012 D124 -3.13769 0.00001 0.00064 -0.00052 0.00013 -3.13757 Item Value Threshold Converged? Maximum Force 0.000403 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.047704 0.000006 NO RMS Displacement 0.010747 0.000004 NO Predicted change in Energy=-4.928565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.883136 8.134771 6.743047 2 9 0 -1.797928 10.944501 2.992691 3 9 0 2.395154 9.333555 -0.054806 4 8 0 1.186152 8.328341 4.473540 5 7 0 1.083802 11.295958 4.951005 6 7 0 2.375970 11.064192 5.301652 7 7 0 2.197313 12.992253 4.103747 8 7 0 -0.464524 7.302776 6.528984 9 7 0 3.544793 3.942606 12.086188 10 6 0 2.991130 12.112362 4.769510 11 6 0 1.003355 12.436924 4.235350 12 6 0 0.040290 10.331075 5.218212 13 6 0 0.056789 9.136660 4.228659 14 6 0 -1.256750 8.306762 4.411301 15 6 0 -1.267081 7.082054 3.497948 16 6 0 -1.411905 7.887127 5.843319 17 6 0 -2.150443 7.402961 8.106680 18 6 0 -0.859701 7.023893 7.820370 19 6 0 2.793187 4.468127 11.360783 20 6 0 0.074000 6.370212 8.738504 21 6 0 -0.231886 6.216293 10.100391 22 6 0 0.652690 5.593399 10.962637 23 6 0 1.878186 5.108032 10.477466 24 6 0 2.196827 5.258814 9.119189 25 6 0 1.302362 5.882597 8.265613 26 6 0 0.173443 9.634764 2.798146 27 6 0 1.246693 9.246567 1.994729 28 6 0 1.347732 9.726542 0.697783 29 6 0 0.415772 10.593319 0.147756 30 6 0 -0.655652 10.992786 0.939744 31 6 0 -0.754502 10.511450 2.234796 32 1 0 4.058581 12.247989 4.878173 33 1 0 0.064749 12.818294 3.855988 34 1 0 1.020129 7.876567 5.320730 35 1 0 -2.098885 8.955547 4.151188 36 1 0 -2.705029 7.280654 9.025844 37 1 0 -1.168510 6.597037 10.495249 38 1 0 0.406841 5.482239 12.013214 39 1 0 3.142736 4.884092 8.742821 40 1 0 1.546645 5.993912 7.214830 41 1 0 1.997125 8.573451 2.389284 42 1 0 0.529880 10.947256 -0.870163 43 1 0 -1.411207 11.674936 0.567247 44 1 0 -0.914126 10.859266 5.170623 45 1 0 0.175652 9.956558 6.235667 46 1 0 -0.405928 6.443638 3.708929 47 1 0 -2.177057 6.496665 3.647257 48 1 0 -1.223085 7.383237 2.448145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810139 0.000000 3 F 8.689548 5.428105 0.000000 4 O 4.663393 4.235793 4.793543 0.000000 5 N 5.379695 3.501841 5.534331 3.007524 0.000000 6 N 6.190099 4.771483 5.629130 3.096177 1.358810 7 N 7.508129 4.624898 5.542451 4.786571 2.198901 8 N 2.566656 5.248381 7.459766 2.828668 4.564300 9 N 9.351025 12.659499 13.333707 9.096718 10.537509 10 C 7.363632 5.239853 5.599194 4.202899 2.082631 11 C 6.316794 3.408623 5.474800 4.119539 1.349236 12 C 3.961729 2.950980 5.860473 2.424557 1.446139 13 C 3.996134 2.869823 4.884137 1.410250 2.497821 14 C 2.848114 3.043518 5.859763 2.443790 3.834679 15 C 3.774985 3.931359 5.577032 2.919480 5.039347 16 C 1.742228 4.197932 7.167547 2.969994 4.317975 17 C 1.712273 6.230543 9.539366 5.018854 5.964399 18 C 2.547344 6.289509 8.828761 4.133808 5.501000 19 C 8.184644 11.534588 12.415574 8.057166 9.519796 20 C 3.979971 7.579090 9.565117 4.822973 6.295064 21 C 4.688437 8.679162 10.942883 6.175195 7.351885 22 C 6.063462 9.907566 11.764735 7.062073 8.297274 23 C 6.765886 10.178411 11.360064 6.848097 8.334462 24 C 6.302634 9.263859 10.040171 5.659109 7.420222 25 C 4.990880 7.939672 9.073736 4.513866 6.351289 26 C 5.211036 2.374776 3.628507 2.353564 2.867599 27 C 6.390470 3.626104 2.350983 2.644108 3.600848 28 C 7.548457 4.079854 1.348303 4.029568 4.541214 29 C 7.773360 3.621802 2.354992 4.943280 4.900119 30 C 6.841656 2.349833 3.612422 4.793664 4.382674 31 C 5.523044 1.360395 4.068175 3.680228 3.372330 32 H 8.281531 6.289104 5.966171 4.876291 3.124256 33 H 6.241836 2.779558 5.733105 4.668896 2.134254 34 H 4.162347 4.772152 5.736715 0.974369 3.439911 35 H 2.829569 2.321342 6.166819 3.359876 4.030723 36 H 2.443849 7.116569 10.615294 6.079672 6.861649 37 H 4.402679 8.693963 11.466991 6.693491 7.608641 38 H 6.755333 10.773447 12.822758 8.096561 9.172371 39 H 7.132821 9.705809 9.887104 5.823902 7.728461 40 H 4.942552 7.315803 8.044923 3.618589 5.783669 41 H 6.554742 4.515352 2.590321 2.249862 3.848197 42 H 8.804529 4.510026 2.597707 5.987033 5.857851 43 H 7.269103 2.562394 4.511917 5.762386 5.058264 44 H 3.711117 2.351969 6.370576 3.361944 2.056855 45 H 3.596183 3.922747 6.699580 2.603323 2.066176 46 H 4.266423 4.765337 5.510298 2.582916 5.225617 47 H 3.572934 4.511701 6.531335 3.917775 5.946948 48 H 4.665486 3.648230 4.812501 3.286316 5.186081 6 7 8 9 10 6 N 0.000000 7 N 2.276909 0.000000 8 N 4.870626 6.733298 0.000000 9 N 9.905204 12.142124 7.632030 0.000000 10 C 1.326747 1.359261 6.178140 10.981131 0.000000 11 C 2.214828 1.323347 5.811618 11.842635 2.083726 12 C 2.449453 3.602311 3.338197 10.013150 3.475884 13 C 3.200826 4.411693 2.987707 10.044159 4.213986 14 C 4.646805 5.829148 2.473902 10.050102 5.714490 15 C 5.690570 6.877461 3.143246 10.332866 6.712170 16 C 4.973443 6.489597 1.307338 8.893903 6.196160 17 C 6.462291 8.134288 2.311165 7.761846 7.729873 18 C 5.756520 7.666808 1.378992 6.862296 7.073130 19 C 8.966337 11.210725 6.480293 1.169315 10.095464 20 C 6.256554 8.357084 2.457979 5.398765 7.565372 21 C 7.302804 9.368799 3.740256 4.834909 8.577282 22 C 8.058910 10.206531 4.881333 3.514505 9.290856 23 C 7.906496 10.143327 5.088782 2.593026 9.103848 24 C 6.950403 9.217415 4.239072 3.514612 8.156087 25 C 6.065198 8.286692 2.855639 4.836202 7.340616 26 C 3.627937 4.131994 4.445708 11.403262 4.238411 27 C 3.938878 4.402476 5.221691 11.629738 4.353763 28 C 4.903283 4.794501 6.569766 12.960585 4.997185 29 C 5.534142 4.957684 7.233441 14.019590 5.504595 30 C 5.312444 4.706187 6.700172 13.841675 5.405513 31 C 4.417124 4.284924 5.368400 12.596967 4.797651 32 H 2.100450 2.148949 6.902086 11.009035 1.081506 33 H 3.241691 2.153945 6.151908 12.594631 3.145881 34 H 3.464047 5.388604 1.998327 8.223223 4.704322 35 H 5.078806 5.895300 3.325162 10.951936 6.021300 36 H 7.348559 8.993462 3.354797 7.718066 8.596977 37 H 7.713123 9.647738 4.089611 5.638467 8.972486 38 H 8.948784 11.052862 5.843835 3.496074 10.154227 39 H 7.114999 9.389201 4.874775 3.496591 8.249732 40 H 5.482314 7.686285 2.495659 5.650715 6.745485 41 H 3.850870 4.743972 4.981109 10.856793 4.379202 42 H 6.443059 5.630464 8.307735 15.034023 6.262677 43 H 6.093464 5.221453 7.453476 14.732171 6.101714 44 H 3.299075 3.920321 3.833524 10.749288 4.120943 45 H 2.634508 4.224646 2.745619 9.041423 3.837189 46 H 5.623633 7.058124 2.948604 9.593843 6.693226 47 H 6.658032 7.844499 3.447744 10.510868 7.713992 48 H 5.886011 6.775043 4.151522 11.289928 6.746330 11 12 13 14 15 11 C 0.000000 12 C 2.515574 0.000000 13 C 3.433332 1.551165 0.000000 14 C 4.711398 2.535994 1.564441 0.000000 15 C 5.862872 3.901880 2.551074 1.527819 0.000000 16 C 5.396267 2.910758 2.515059 1.500280 2.483925 17 C 7.090446 4.660087 4.787132 3.907860 4.703586 18 C 6.754573 4.303332 4.266629 3.664034 4.341966 19 C 10.838681 8.926577 8.952668 8.912486 9.227272 20 C 7.612299 5.299248 5.290769 4.924003 5.456065 21 C 8.638332 6.390711 6.564230 6.147044 6.738949 22 C 9.602770 7.471213 7.632579 7.343589 7.850044 23 C 9.666540 7.636609 7.654732 7.540428 7.905892 24 C 8.763648 6.752489 6.598086 6.586455 6.849906 25 C 7.700106 5.537909 5.332671 5.223155 5.547194 26 C 3.256748 2.521764 1.519237 2.532057 3.013496 27 C 3.906145 3.608657 2.533455 3.604204 3.641956 28 C 4.469804 4.744380 3.805467 4.752823 4.655265 29 C 4.522450 5.091098 4.347930 5.118935 5.136610 30 C 3.962178 4.384915 3.843141 4.430322 4.712969 31 C 3.286294 3.092733 2.554159 3.138483 3.690399 32 H 3.127831 4.465070 5.110438 6.633550 7.546826 33 H 1.081823 2.835932 3.700455 4.733778 5.899695 34 H 4.687770 2.644845 1.925741 2.489238 3.030695 35 H 4.663792 2.758022 2.164656 1.094428 2.151418 36 H 7.955380 5.598206 5.838269 4.944129 5.715310 37 H 8.832192 6.576576 6.871768 6.320234 7.014783 38 H 10.450772 8.355694 8.606778 8.278559 8.824464 39 H 9.052045 7.191499 6.927125 7.059193 7.196263 40 H 7.119331 5.006653 4.584076 4.589997 4.787099 41 H 4.395675 3.862807 2.732290 3.840232 3.756120 42 H 5.339433 6.139030 5.431396 6.169127 6.103217 43 H 4.457097 5.054135 4.690820 5.113239 5.450170 44 H 2.653390 1.091861 2.190283 2.685002 4.146052 45 H 3.292199 1.092612 2.171276 2.846387 4.223667 46 H 6.179213 4.193950 2.781474 2.165284 1.092553 47 H 6.763694 4.699706 3.506804 2.169604 1.092260 48 H 5.804385 4.237822 2.807633 2.169796 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429539 0.000000 18 C 2.226844 1.375383 0.000000 19 C 7.734001 6.606202 5.692983 0.000000 20 C 3.590410 2.532571 1.463580 4.229451 0.000000 21 C 4.723008 3.010636 2.498974 3.714261 1.404277 22 C 5.977555 4.391874 3.769281 2.450813 2.425920 23 C 6.326404 5.207415 4.269275 1.423711 2.805740 24 C 5.537355 4.951898 3.760957 2.450627 2.426216 25 C 4.153661 3.776060 2.485018 3.715287 1.403663 26 C 3.852355 6.209824 5.753848 10.338082 6.779014 27 C 4.871126 7.231553 6.581434 10.627704 7.424764 28 C 6.121731 8.516338 7.931477 11.976637 8.805711 29 C 6.565311 8.950325 8.557841 12.996232 9.578747 30 C 5.853382 8.153908 7.945864 12.769640 9.095121 31 C 4.510065 6.788989 6.585799 11.506150 7.754643 32 H 7.062212 8.511729 7.754818 10.205474 8.082531 33 H 5.517825 7.231963 7.081385 11.553857 8.088066 34 H 2.487570 4.247157 3.241761 7.158452 3.852979 35 H 2.115838 4.249600 4.327790 9.800386 5.696390 36 H 3.488330 1.080457 2.219083 6.602472 2.938447 37 H 4.833635 2.705359 2.726270 4.580005 2.163662 38 H 6.867236 5.048750 4.643357 2.673712 3.409253 39 H 6.178194 5.896364 4.631325 2.673750 3.409650 40 H 3.770720 4.055771 2.686642 4.590295 2.152178 41 H 4.901314 7.159677 6.329240 9.898242 6.990370 42 H 7.629270 10.016480 9.635823 14.024896 10.652870 43 H 6.494954 8.697085 8.633896 13.642413 9.854713 44 H 3.087703 4.700527 4.661996 9.638926 5.818743 45 H 2.637579 3.928393 3.490526 7.952432 4.374518 46 H 2.766094 4.827406 4.176907 8.525717 5.052954 47 H 2.709527 4.550663 4.407751 9.397701 5.568128 48 H 3.437552 5.734056 5.396478 10.201148 6.502097 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413054 1.404569 0.000000 24 C 2.788937 2.427882 1.403276 0.000000 25 C 2.414887 2.789202 2.413259 1.384834 0.000000 26 C 8.072981 9.122566 9.075759 7.949755 6.726545 27 C 8.778982 9.701642 9.459550 8.219663 7.116416 28 C 10.160024 11.087524 10.828399 9.570874 8.488229 29 C 10.891867 11.917088 11.786854 10.588470 9.427436 30 C 10.339822 11.459647 11.489943 10.388377 9.144189 31 C 8.977143 10.116453 10.201450 9.148518 7.875768 32 H 9.058754 9.638691 9.331945 8.384564 7.719437 33 H 9.092139 10.151317 10.323791 9.454775 8.311460 34 H 5.212410 6.097457 5.915486 4.760834 3.567619 35 H 6.810450 8.079050 8.404895 7.536578 6.159546 36 H 2.898958 4.227561 5.275733 5.303277 4.311809 37 H 1.085423 2.131316 3.391137 3.874258 3.403955 38 H 2.146089 1.084670 2.159493 3.410183 3.873855 39 H 3.873736 3.410430 2.158293 1.084810 2.147490 40 H 3.396924 3.873710 3.396983 2.142356 1.084532 41 H 8.365755 9.175543 8.800111 7.504553 6.500356 42 H 11.971440 12.988226 12.832893 11.615689 10.474249 43 H 11.048458 12.219202 12.335185 11.283627 10.008970 44 H 6.806267 7.983213 8.308808 7.525574 6.265701 45 H 5.393679 6.450502 6.663309 5.871001 4.689063 46 H 6.397872 7.379692 7.267332 6.119563 4.898612 47 H 6.745758 7.895451 8.063812 7.113732 5.814865 48 H 7.803916 8.900484 8.903058 7.791777 6.517111 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.408092 1.386598 0.000000 29 C 2.828802 2.432176 1.386499 0.000000 30 C 2.446483 2.789479 2.382324 1.390960 0.000000 31 C 1.395358 2.379568 2.719904 2.394156 1.385141 32 H 5.123452 5.022897 5.584090 6.195550 6.269829 33 H 3.356442 4.197441 4.602090 4.338745 3.515101 34 H 3.189289 3.604235 4.990127 5.874151 5.631349 35 H 2.730482 3.990978 4.939596 5.003325 4.067755 36 H 7.253389 8.301656 9.579345 9.976652 9.130437 37 H 8.382959 9.225619 10.588466 11.204946 10.530589 38 H 10.110163 10.735248 12.121813 12.919454 12.414376 39 H 8.168521 8.256083 9.560021 10.672710 10.612817 40 H 5.886305 6.157856 7.512922 8.507464 8.319589 41 H 2.149272 1.082546 2.147674 3.406610 3.871895 42 H 3.912311 3.407898 2.148832 1.083721 2.164099 43 H 3.413258 3.872869 3.380092 2.164191 1.083950 44 H 2.882855 4.166082 5.138615 5.202744 4.240869 45 H 3.452550 4.431340 5.665231 6.125829 5.460003 46 H 3.368751 3.677778 4.787461 5.529647 5.331556 47 H 4.011671 4.692002 5.617441 5.979285 5.464467 48 H 2.672483 3.126882 3.894092 4.275777 3.952986 31 32 33 34 35 31 C 0.000000 32 H 5.759234 0.000000 33 H 2.936147 4.161827 0.000000 34 H 4.428872 5.342038 5.242030 0.000000 35 H 2.810828 7.020190 4.437258 3.501468 0.000000 36 H 7.769229 9.360770 8.066259 5.287702 5.189889 37 H 9.150361 9.529285 9.181762 5.762203 6.831931 38 H 11.057085 10.489012 10.976113 7.134302 8.952876 39 H 9.445105 8.366675 9.813598 5.017078 8.070591 40 H 7.106628 7.133251 7.749195 2.721989 5.607770 41 H 3.369148 4.893506 4.889170 3.167577 4.475220 42 H 3.388265 6.869280 5.104276 6.927960 6.007602 43 H 2.136746 6.987922 3.781736 6.552450 4.551111 44 H 2.960664 5.171257 2.554262 3.558141 2.463137 45 H 4.144883 4.708564 3.723533 2.424173 3.243547 46 H 4.340699 7.415489 6.393700 2.585504 3.061272 47 H 4.487450 8.571819 6.710608 3.863502 2.511207 48 H 3.170300 7.580689 5.760241 3.677925 2.477810 36 37 38 39 40 36 H 0.000000 37 H 2.233243 0.000000 38 H 4.673587 2.455346 0.000000 39 H 6.326134 4.959035 4.305621 0.000000 40 H 4.797105 4.300811 4.958372 2.472642 0.000000 41 H 8.235624 8.923795 10.232527 7.435807 5.490250 42 H 11.038096 12.287454 13.995104 11.661836 9.536065 43 H 9.619332 11.153887 13.140204 11.562611 9.231104 44 H 5.556665 6.825170 8.802183 8.057384 5.822873 45 H 4.821191 5.589025 7.311158 6.389000 4.305920 46 H 5.852866 6.830754 8.399168 6.353367 4.038086 47 H 5.461006 6.922589 8.814467 7.540913 5.181342 48 H 6.743352 8.085602 9.887416 8.057857 5.685325 41 42 43 44 45 41 H 0.000000 42 H 4.290892 0.000000 43 H 4.955376 2.522595 0.000000 44 H 4.629922 6.211601 4.701433 0.000000 45 H 4.474976 7.183299 6.132041 1.771106 0.000000 46 H 3.471632 6.490485 6.184435 4.678951 4.366149 47 H 4.829009 6.895097 6.073507 4.790399 4.919957 48 H 3.433632 5.175548 4.689547 4.426072 4.787878 46 47 48 46 H 0.000000 47 H 1.772996 0.000000 48 H 1.772052 1.770294 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418333 0.0696113 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 3124.5580701769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.009806 -0.002953 0.002680 Rot= 1.000000 0.000081 0.000081 -0.000252 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 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2344 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2756 375. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952486 A.U. after 9 cycles NFock= 9 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 -0.000020704 -0.000025672 0.000012690 2 9 0.000073727 0.000032641 0.000049399 3 9 -0.000030866 0.000011701 0.000024824 4 8 0.000036772 -0.000171226 0.000192741 5 7 -0.000060567 0.000023800 -0.000008522 6 7 -0.000013450 0.000025035 -0.000165295 7 7 0.000035678 -0.000158687 -0.000104515 8 7 0.000147100 0.000041620 -0.000072123 9 7 0.000010333 -0.000019682 0.000023710 10 6 0.000179963 0.000138624 0.000195394 11 6 -0.000081218 0.000010820 0.000033640 12 6 -0.000130812 0.000109235 0.000118093 13 6 -0.000234020 -0.000132125 0.000003874 14 6 0.000159206 0.000104802 -0.000025184 15 6 -0.000034981 -0.000051361 -0.000044882 16 6 0.000001876 0.000048744 0.000059527 17 6 -0.000004739 0.000030952 0.000040096 18 6 -0.000038123 0.000006352 -0.000076227 19 6 -0.000030779 0.000053011 -0.000077093 20 6 0.000002954 0.000014038 -0.000021859 21 6 -0.000023113 0.000002493 0.000060429 22 6 -0.000038753 0.000016039 0.000034793 23 6 0.000015187 -0.000023526 0.000018434 24 6 0.000029635 -0.000010038 -0.000034416 25 6 0.000035686 -0.000004304 -0.000007118 26 6 -0.000106985 0.000051429 -0.000122755 27 6 0.000018833 0.000038563 -0.000022110 28 6 0.000075835 -0.000024175 -0.000052830 29 6 -0.000050357 0.000043316 0.000026482 30 6 0.000023836 -0.000002988 -0.000027258 31 6 0.000016098 -0.000097215 -0.000036931 32 1 0.000015690 0.000001589 0.000000957 33 1 -0.000044794 -0.000070944 0.000012157 34 1 -0.000003871 0.000033874 -0.000034757 35 1 0.000011784 0.000017972 0.000000205 36 1 -0.000013628 -0.000003879 -0.000001602 37 1 0.000016900 -0.000015124 -0.000001084 38 1 -0.000010025 0.000001585 -0.000001829 39 1 0.000002574 -0.000001136 -0.000016401 40 1 0.000014934 -0.000008646 -0.000002615 41 1 -0.000006982 -0.000002030 -0.000000690 42 1 -0.000004666 -0.000001683 -0.000004909 43 1 -0.000004664 -0.000003095 0.000003768 44 1 0.000033218 0.000008686 0.000082270 45 1 0.000014408 -0.000064289 -0.000042881 46 1 0.000006580 0.000001381 0.000003171 47 1 0.000015198 0.000018326 0.000009485 48 1 -0.000005908 0.000005196 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234020 RMS 0.000062232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312382 RMS 0.000049011 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 DE= -5.65D-06 DEPred=-4.93D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.9225D-01 1.1020D-01 Trust test= 1.15D+00 RLast= 3.67D-02 DXMaxT set to 1.14D-01 ITU= 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00221 0.00294 0.00383 0.00725 0.00806 Eigenvalues --- 0.00901 0.01112 0.01244 0.01518 0.01627 Eigenvalues --- 0.01737 0.01812 0.01859 0.02020 0.02047 Eigenvalues --- 0.02120 0.02131 0.02138 0.02157 0.02172 Eigenvalues --- 0.02175 0.02187 0.02203 0.02208 0.02218 Eigenvalues --- 0.02230 0.02235 0.02245 0.02257 0.02257 Eigenvalues --- 0.02332 0.02402 0.02479 0.02603 0.03514 Eigenvalues --- 0.03664 0.04356 0.04656 0.05046 0.05398 Eigenvalues --- 0.05550 0.05562 0.05631 0.05886 0.06584 Eigenvalues --- 0.06991 0.07963 0.08817 0.09647 0.12839 Eigenvalues --- 0.15458 0.15638 0.15972 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16013 0.16016 0.16152 0.16308 0.16645 Eigenvalues --- 0.18687 0.18856 0.20784 0.22031 0.22349 Eigenvalues --- 0.22514 0.22836 0.23284 0.23474 0.23751 Eigenvalues --- 0.24271 0.24412 0.24612 0.24918 0.24955 Eigenvalues --- 0.25043 0.25082 0.25309 0.26013 0.26230 Eigenvalues --- 0.28650 0.29239 0.29630 0.30019 0.30332 Eigenvalues --- 0.31479 0.33230 0.34369 0.34467 0.34495 Eigenvalues --- 0.34538 0.34618 0.34786 0.35099 0.35239 Eigenvalues --- 0.35391 0.35433 0.35441 0.35490 0.35529 Eigenvalues --- 0.35713 0.35790 0.35943 0.36371 0.36767 Eigenvalues --- 0.38542 0.38979 0.41433 0.41848 0.42289 Eigenvalues --- 0.42981 0.43585 0.44955 0.45179 0.45841 Eigenvalues --- 0.46538 0.46708 0.46892 0.47161 0.47513 Eigenvalues --- 0.47663 0.48056 0.48780 0.49478 0.51401 Eigenvalues --- 0.52311 0.53109 0.53527 0.55465 0.58687 Eigenvalues --- 0.62833 0.66115 1.22044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-4.99213368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78641 -0.49024 -0.30248 0.00631 Iteration 1 RMS(Cart)= 0.00712820 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00001 -0.00012 0.00018 0.00006 3.29239 R2 3.23573 -0.00002 0.00007 -0.00008 -0.00002 3.23571 R3 2.57077 -0.00002 -0.00020 0.00010 -0.00010 2.57067 R4 2.54792 -0.00004 0.00035 -0.00028 0.00007 2.54799 R5 2.66499 0.00013 0.00026 0.00011 0.00038 2.66536 R6 1.84129 -0.00004 0.00019 -0.00018 0.00001 1.84130 R7 2.56778 0.00006 0.00011 0.00004 0.00015 2.56793 R8 2.54969 -0.00011 -0.00015 -0.00002 -0.00017 2.54952 R9 2.73281 0.00001 0.00009 0.00018 0.00026 2.73307 R10 2.50719 0.00003 -0.00001 0.00003 0.00002 2.50721 R11 2.56863 0.00002 -0.00015 0.00011 -0.00004 2.56859 R12 2.50076 0.00009 0.00005 0.00007 0.00012 2.50088 R13 2.47051 -0.00003 -0.00018 0.00007 -0.00012 2.47039 R14 2.60592 -0.00002 0.00003 -0.00001 0.00002 2.60594 R15 2.20968 0.00003 -0.00008 0.00007 -0.00002 2.20967 R16 2.04375 0.00002 0.00001 0.00002 0.00003 2.04378 R17 2.04435 0.00001 0.00009 -0.00009 0.00001 2.04435 R18 2.93128 0.00010 -0.00056 0.00105 0.00048 2.93176 R19 2.06332 -0.00003 0.00013 -0.00011 0.00003 2.06335 R20 2.06474 -0.00002 0.00001 -0.00013 -0.00012 2.06462 R21 2.95636 -0.00031 -0.00095 -0.00029 -0.00124 2.95512 R22 2.87094 0.00017 -0.00006 0.00047 0.00041 2.87135 R23 2.88716 0.00004 0.00038 0.00003 0.00040 2.88756 R24 2.83512 -0.00009 0.00003 0.00004 0.00006 2.83518 R25 2.06817 0.00000 0.00012 -0.00011 0.00001 2.06818 R26 2.06463 0.00001 0.00004 -0.00002 0.00002 2.06465 R27 2.06407 -0.00002 0.00012 -0.00013 -0.00001 2.06406 R28 2.06554 0.00000 -0.00001 0.00003 0.00002 2.06556 R29 2.59910 0.00003 -0.00001 0.00001 0.00000 2.59910 R30 2.04177 0.00001 -0.00001 0.00002 0.00001 2.04178 R31 2.76577 -0.00001 -0.00007 0.00000 -0.00007 2.76570 R32 2.69042 -0.00006 0.00025 -0.00030 -0.00005 2.69038 R33 2.65370 0.00005 -0.00015 0.00020 0.00006 2.65375 R34 2.65254 0.00004 -0.00024 0.00025 0.00001 2.65255 R35 2.61434 -0.00003 0.00008 -0.00013 -0.00005 2.61430 R36 2.05115 -0.00002 0.00009 -0.00010 -0.00001 2.05114 R37 2.65425 0.00005 -0.00021 0.00023 0.00002 2.65427 R38 2.04973 0.00000 0.00002 -0.00000 0.00002 2.04975 R39 2.65181 0.00003 -0.00012 0.00013 0.00002 2.65182 R40 2.61696 -0.00003 0.00011 -0.00014 -0.00003 2.61693 R41 2.04999 0.00001 -0.00002 0.00004 0.00002 2.05001 R42 2.04947 0.00000 0.00001 -0.00000 0.00000 2.04947 R43 2.63753 0.00005 -0.00011 0.00009 -0.00003 2.63751 R44 2.63684 -0.00010 0.00025 -0.00032 -0.00006 2.63678 R45 2.62029 0.00003 -0.00006 0.00011 0.00005 2.62034 R46 2.04572 -0.00000 -0.00008 0.00009 0.00001 2.04573 R47 2.62010 0.00003 -0.00026 0.00023 -0.00003 2.62008 R48 2.62853 -0.00003 0.00018 -0.00015 0.00003 2.62856 R49 2.04794 0.00000 -0.00005 0.00003 -0.00002 2.04792 R50 2.61754 0.00001 -0.00002 0.00001 -0.00001 2.61753 R51 2.04837 -0.00000 0.00005 -0.00003 0.00002 2.04839 A1 1.55997 -0.00004 -0.00011 0.00006 -0.00005 1.55992 A2 1.85489 -0.00003 -0.00017 -0.00045 -0.00062 1.85427 A3 1.91539 -0.00002 0.00008 -0.00018 -0.00010 1.91529 A4 2.12317 0.00015 -0.00052 0.00036 -0.00016 2.12301 A5 2.23852 -0.00013 0.00042 -0.00026 0.00017 2.23869 A6 1.77488 0.00009 -0.00032 0.00047 0.00015 1.77502 A7 1.77885 0.00008 -0.00030 0.00041 0.00011 1.77896 A8 1.95399 -0.00009 0.00021 -0.00030 -0.00009 1.95390 A9 2.02315 -0.00014 0.00041 -0.00059 -0.00019 2.02296 A10 2.11345 0.00007 -0.00021 0.00032 0.00010 2.11355 A11 2.14653 0.00007 -0.00021 0.00032 0.00011 2.14664 A12 1.93245 -0.00002 0.00014 -0.00011 0.00003 1.93247 A13 2.13630 -0.00007 0.00068 -0.00065 0.00003 2.13633 A14 2.21427 0.00009 -0.00084 0.00080 -0.00004 2.21424 A15 1.96949 -0.00006 -0.00016 0.00032 0.00016 1.96965 A16 1.87542 -0.00003 0.00032 0.00014 0.00045 1.87587 A17 1.88743 0.00008 -0.00067 0.00024 -0.00043 1.88700 A18 1.93263 0.00006 0.00031 0.00036 0.00067 1.93330 A19 1.90583 -0.00004 -0.00002 -0.00072 -0.00073 1.90510 A20 1.89093 -0.00001 0.00021 -0.00036 -0.00014 1.89079 A21 1.91675 -0.00001 -0.00069 0.00013 -0.00057 1.91618 A22 1.92630 -0.00006 0.00020 -0.00027 -0.00007 1.92623 A23 1.86496 0.00006 -0.00012 0.00024 0.00011 1.86507 A24 1.90188 -0.00003 0.00023 -0.00030 -0.00007 1.90181 A25 1.92735 0.00001 0.00011 0.00046 0.00057 1.92791 A26 1.92658 0.00003 0.00026 -0.00024 0.00002 1.92659 A27 1.94026 0.00007 0.00035 0.00005 0.00040 1.94066 A28 1.92478 -0.00020 0.00100 -0.00083 0.00017 1.92495 A29 1.87953 0.00005 -0.00009 0.00017 0.00008 1.87961 A30 1.92378 0.00008 -0.00107 0.00075 -0.00033 1.92346 A31 1.90489 -0.00005 -0.00009 -0.00012 -0.00021 1.90468 A32 1.88924 0.00005 -0.00009 -0.00002 -0.00011 1.88913 A33 1.92584 -0.00000 -0.00018 0.00001 -0.00017 1.92568 A34 1.93214 -0.00002 0.00021 -0.00016 0.00005 1.93219 A35 1.93159 -0.00000 0.00020 -0.00011 0.00009 1.93168 A36 1.89346 0.00001 -0.00012 0.00014 0.00002 1.89348 A37 1.89099 0.00000 -0.00011 0.00010 -0.00001 1.89099 A38 1.88862 0.00001 -0.00002 0.00004 0.00002 1.88864 A39 1.98737 0.00009 0.00002 0.00007 0.00010 1.98746 A40 2.14183 0.00009 -0.00043 0.00021 -0.00022 2.14161 A41 2.15399 -0.00017 0.00040 -0.00028 0.00012 2.15410 A42 1.93220 -0.00002 0.00019 -0.00020 -0.00001 1.93218 A43 2.10162 -0.00000 0.00004 0.00002 0.00006 2.10168 A44 2.24926 0.00002 -0.00021 0.00016 -0.00004 2.24921 A45 1.99121 0.00006 -0.00032 0.00037 0.00006 1.99127 A46 2.08860 -0.00004 0.00027 -0.00022 0.00005 2.08865 A47 2.20335 -0.00002 0.00005 -0.00015 -0.00010 2.20324 A48 2.11575 -0.00002 -0.00005 -0.00011 -0.00016 2.11559 A49 2.09682 -0.00000 0.00023 -0.00009 0.00014 2.09696 A50 2.07062 0.00002 -0.00018 0.00020 0.00002 2.07064 A51 2.11124 -0.00001 0.00008 -0.00009 -0.00000 2.11124 A52 2.09707 0.00001 -0.00009 0.00011 0.00002 2.09709 A53 2.07482 -0.00000 0.00000 -0.00002 -0.00002 2.07480 A54 2.09229 -0.00002 0.00018 -0.00020 -0.00003 2.09227 A55 2.10005 -0.00000 0.00004 -0.00005 -0.00002 2.10003 A56 2.09083 0.00002 -0.00021 0.00026 0.00004 2.09088 A57 2.09642 -0.00001 0.00019 -0.00021 -0.00003 2.09640 A58 2.09774 -0.00003 0.00014 -0.00015 -0.00001 2.09773 A59 2.08902 0.00004 -0.00033 0.00036 0.00004 2.08905 A60 2.09248 -0.00002 0.00021 -0.00022 -0.00001 2.09248 A61 2.09059 0.00002 -0.00017 0.00024 0.00007 2.09065 A62 2.10011 -0.00000 -0.00004 -0.00003 -0.00006 2.10005 A63 2.11070 -0.00001 0.00004 -0.00006 -0.00002 2.11069 A64 2.08045 0.00002 0.00006 0.00014 0.00021 2.08065 A65 2.09202 -0.00001 -0.00011 -0.00009 -0.00019 2.09183 A66 2.10582 0.00007 -0.00036 0.00029 -0.00008 2.10575 A67 2.13540 -0.00004 0.00026 -0.00020 0.00006 2.13546 A68 2.04173 -0.00003 0.00009 -0.00009 -0.00001 2.04173 A69 2.09228 0.00001 -0.00009 0.00010 0.00001 2.09228 A70 2.09000 -0.00001 0.00006 -0.00015 -0.00008 2.08992 A71 2.10090 -0.00000 0.00003 0.00005 0.00008 2.10098 A72 2.06895 0.00001 -0.00016 0.00010 -0.00005 2.06889 A73 2.07482 0.00002 -0.00012 0.00014 0.00002 2.07484 A74 2.13942 -0.00003 0.00028 -0.00024 0.00003 2.13945 A75 2.06169 -0.00001 -0.00024 0.00015 -0.00009 2.06160 A76 2.10135 0.00000 0.00028 -0.00017 0.00011 2.10146 A77 2.12013 0.00000 -0.00005 0.00002 -0.00003 2.12011 A78 2.08005 0.00000 0.00020 -0.00014 0.00007 2.08011 A79 2.11997 0.00000 -0.00012 0.00011 -0.00002 2.11995 A80 2.08316 -0.00000 -0.00008 0.00003 -0.00005 2.08311 A81 2.07733 -0.00008 0.00029 -0.00040 -0.00010 2.07723 A82 2.05443 0.00003 -0.00006 0.00014 0.00008 2.05451 A83 2.15118 0.00005 -0.00023 0.00023 -0.00001 2.15117 A84 3.14169 -0.00003 -0.00158 0.00182 0.00024 3.14194 A85 3.14152 0.00001 0.00114 -0.00128 -0.00013 3.14139 D1 0.00001 -0.00000 -0.00047 0.00053 0.00006 0.00007 D2 3.13923 0.00001 -0.00316 0.00106 -0.00210 3.13713 D3 0.00496 -0.00000 0.00063 -0.00072 -0.00009 0.00487 D4 -3.12159 0.00000 -0.00083 0.00059 -0.00024 -3.12183 D5 1.23859 -0.00004 0.00046 -0.00256 -0.00210 1.23649 D6 -0.85859 0.00003 0.00048 -0.00210 -0.00161 -0.86020 D7 -2.95380 -0.00000 0.00013 -0.00180 -0.00167 -2.95547 D8 0.00938 0.00005 -0.00102 0.00212 0.00110 0.01047 D9 3.04169 0.00003 -0.00105 0.00135 0.00030 3.04199 D10 -0.01249 0.00001 0.00019 0.00043 0.00062 -0.01186 D11 -3.13555 -0.00003 0.00100 -0.00183 -0.00084 -3.13639 D12 -3.03556 0.00001 0.00029 0.00122 0.00151 -3.03405 D13 0.12455 -0.00003 0.00110 -0.00105 0.00005 0.12461 D14 -1.33860 -0.00001 -0.00169 0.00007 -0.00161 -1.34021 D15 2.80917 -0.00003 -0.00220 -0.00068 -0.00288 2.80629 D16 0.77143 -0.00004 -0.00227 -0.00046 -0.00272 0.76870 D17 1.67189 -0.00002 -0.00176 -0.00083 -0.00259 1.66930 D18 -0.46353 -0.00005 -0.00227 -0.00159 -0.00385 -0.46739 D19 -2.50127 -0.00006 -0.00234 -0.00136 -0.00370 -2.50497 D20 -0.00369 -0.00010 0.00158 -0.00412 -0.00254 -0.00623 D21 3.12660 0.00000 0.00036 -0.00001 0.00035 3.12695 D22 -0.00340 0.00011 -0.00149 0.00440 0.00291 -0.00049 D23 -3.13346 0.00000 -0.00024 0.00020 -0.00004 -3.13349 D24 0.00934 -0.00007 0.00071 -0.00270 -0.00199 0.00735 D25 3.13138 -0.00002 -0.00012 -0.00033 -0.00045 3.13093 D26 -0.00501 0.00001 0.00017 -0.00018 -0.00001 -0.00501 D27 3.13898 -0.00000 0.00289 -0.00072 0.00217 3.14114 D28 0.00903 -0.00001 0.00033 -0.00039 -0.00006 0.00897 D29 -3.13981 -0.00000 0.00048 -0.00029 0.00019 -3.13962 D30 1.22361 0.00010 0.00184 0.00095 0.00279 1.22640 D31 -2.94762 0.00001 0.00181 0.00051 0.00232 -2.94530 D32 -0.82872 0.00003 0.00235 0.00031 0.00266 -0.82606 D33 -2.95658 0.00007 0.00236 0.00160 0.00396 -2.95261 D34 -0.84462 -0.00002 0.00233 0.00116 0.00349 -0.84113 D35 1.27428 -0.00000 0.00287 0.00096 0.00383 1.27811 D36 -0.87590 0.00007 0.00280 0.00094 0.00374 -0.87216 D37 1.23605 -0.00002 0.00277 0.00050 0.00327 1.23932 D38 -2.92823 -0.00000 0.00331 0.00029 0.00360 -2.92463 D39 -0.99511 -0.00004 0.00025 -0.00057 -0.00031 -0.99542 D40 1.14414 -0.00003 -0.00018 -0.00016 -0.00034 1.14381 D41 -3.08098 -0.00005 0.00021 -0.00055 -0.00034 -3.08131 D42 -3.10121 0.00002 0.00084 -0.00037 0.00047 -3.10074 D43 -0.96196 0.00003 0.00040 0.00004 0.00044 -0.96151 D44 1.09611 0.00001 0.00079 -0.00035 0.00045 1.09655 D45 1.06260 0.00001 0.00039 -0.00059 -0.00020 1.06240 D46 -3.08133 0.00003 -0.00004 -0.00018 -0.00023 -3.08156 D47 -1.02327 -0.00000 0.00035 -0.00057 -0.00022 -1.02349 D48 0.02269 -0.00001 -0.00153 -0.00050 -0.00203 0.02066 D49 -3.09542 0.00001 -0.00043 -0.00031 -0.00074 -3.09616 D50 2.10665 0.00002 -0.00238 0.00006 -0.00233 2.10432 D51 -1.01147 0.00004 -0.00128 0.00024 -0.00103 -1.01250 D52 -2.07234 0.00001 -0.00185 -0.00018 -0.00203 -2.07437 D53 1.09273 0.00003 -0.00075 0.00001 -0.00073 1.09199 D54 1.02376 -0.00007 -0.00020 -0.00054 -0.00074 1.02301 D55 3.12006 -0.00007 -0.00033 -0.00047 -0.00079 3.11927 D56 -1.06912 -0.00008 -0.00008 -0.00060 -0.00068 -1.06980 D57 -1.11608 0.00007 -0.00097 -0.00003 -0.00100 -1.11708 D58 0.98023 0.00007 -0.00109 0.00004 -0.00105 0.97918 D59 3.07423 0.00007 -0.00085 -0.00009 -0.00094 3.07330 D60 3.09444 -0.00000 -0.00015 -0.00038 -0.00054 3.09390 D61 -1.09244 -0.00000 -0.00028 -0.00031 -0.00059 -1.09303 D62 1.00156 -0.00001 -0.00003 -0.00044 -0.00047 1.00109 D63 2.26773 0.00002 0.01052 0.00001 0.01053 2.27826 D64 -0.87646 0.00003 0.00757 0.00060 0.00817 -0.86829 D65 -1.86656 0.00002 0.01091 0.00002 0.01093 -1.85563 D66 1.27244 0.00004 0.00796 0.00060 0.00856 1.28100 D67 0.21565 0.00004 0.01012 0.00029 0.01041 0.22607 D68 -2.92854 0.00005 0.00717 0.00088 0.00805 -2.92049 D69 -0.00891 0.00000 -0.00068 0.00078 0.00010 -0.00880 D70 3.14050 -0.00000 -0.00084 0.00068 -0.00016 3.14033 D71 3.11602 -0.00000 0.00094 -0.00067 0.00027 3.11630 D72 -0.01776 -0.00001 0.00078 -0.00078 0.00000 -0.01775 D73 3.00580 0.00001 -0.00167 0.00090 -0.00076 3.00503 D74 -0.13559 0.00000 -0.00144 0.00058 -0.00086 -0.13645 D75 -0.14400 0.00001 -0.00150 0.00102 -0.00048 -0.14449 D76 2.99779 0.00001 -0.00128 0.00070 -0.00058 2.99721 D77 3.13766 -0.00000 0.00019 -0.00020 -0.00001 3.13765 D78 -0.01535 0.00000 -0.00009 0.00010 0.00001 -0.01534 D79 -0.00414 0.00000 -0.00003 0.00012 0.00008 -0.00405 D80 3.12604 0.00000 -0.00031 0.00042 0.00011 3.12615 D81 -3.13912 0.00000 -0.00018 0.00022 0.00004 -3.13907 D82 -0.00342 -0.00000 -0.00002 -0.00002 -0.00004 -0.00347 D83 0.00267 -0.00000 0.00004 -0.00009 -0.00005 0.00262 D84 3.13837 -0.00000 0.00019 -0.00033 -0.00014 3.13823 D85 0.00282 -0.00000 0.00003 -0.00007 -0.00004 0.00278 D86 3.13900 0.00000 -0.00020 0.00019 -0.00001 3.13899 D87 -3.12750 -0.00000 0.00031 -0.00038 -0.00006 -3.12756 D88 0.00868 -0.00000 0.00008 -0.00011 -0.00003 0.00865 D89 3.13981 -0.00000 -0.00020 0.00011 -0.00009 3.13972 D90 0.00000 -0.00000 -0.00005 0.00000 -0.00004 -0.00004 D91 0.00361 -0.00000 0.00003 -0.00016 -0.00012 0.00349 D92 -3.13620 -0.00000 0.00019 -0.00026 -0.00007 -3.13627 D93 -3.14125 0.00000 0.00021 -0.00008 0.00013 -3.14112 D94 0.00226 0.00000 0.00009 0.00004 0.00013 0.00239 D95 -0.00144 0.00000 0.00005 0.00002 0.00007 -0.00137 D96 -3.14111 0.00000 -0.00007 0.00014 0.00008 -3.14104 D97 0.00007 -0.00000 -0.00005 0.00002 -0.00003 0.00005 D98 -3.13558 0.00000 -0.00021 0.00027 0.00006 -3.13552 D99 3.13973 -0.00000 0.00007 -0.00010 -0.00003 3.13970 D100 0.00408 0.00000 -0.00009 0.00014 0.00006 0.00414 D101 -3.12500 0.00001 0.00070 0.00047 0.00117 -3.12382 D102 0.01430 0.00001 0.00046 0.00034 0.00079 0.01509 D103 -0.00566 -0.00001 -0.00034 0.00029 -0.00005 -0.00571 D104 3.13363 -0.00001 -0.00059 0.00015 -0.00043 3.13320 D105 0.00720 0.00004 -0.00058 0.00095 0.00036 0.00757 D106 3.12435 -0.00001 -0.00056 -0.00045 -0.00102 3.12333 D107 -3.11172 0.00006 0.00049 0.00112 0.00161 -3.11011 D108 0.00542 0.00001 0.00051 -0.00028 0.00023 0.00565 D109 -3.14106 0.00000 0.00004 -0.00028 -0.00024 -3.14130 D110 0.00135 0.00000 0.00003 -0.00015 -0.00013 0.00122 D111 0.00285 -0.00000 0.00029 -0.00015 0.00014 0.00299 D112 -3.13793 0.00000 0.00028 -0.00002 0.00026 -3.13768 D113 -3.13722 0.00001 0.00013 0.00012 0.00025 -3.13698 D114 0.00006 0.00000 -0.00002 0.00015 0.00013 0.00019 D115 0.00356 0.00000 0.00015 -0.00002 0.00013 0.00369 D116 3.14084 -0.00000 -0.00000 0.00002 0.00001 3.14085 D117 -0.00386 -0.00000 0.00001 0.00004 0.00004 -0.00382 D118 3.13297 -0.00001 -0.00014 -0.00022 -0.00036 3.13261 D119 -3.14109 0.00000 0.00016 0.00000 0.00016 -3.14093 D120 -0.00426 -0.00001 0.00001 -0.00025 -0.00024 -0.00450 D121 3.11681 -0.00005 -0.00032 -0.00127 -0.00160 3.11522 D122 -0.00063 -0.00000 -0.00034 0.00011 -0.00023 -0.00086 D123 -0.02012 -0.00004 -0.00018 -0.00102 -0.00120 -0.02132 D124 -3.13757 0.00001 -0.00020 0.00036 0.00017 -3.13740 Item Value Threshold Converged? Maximum Force 0.000312 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.034394 0.000006 NO RMS Displacement 0.007127 0.000004 NO Predicted change in Energy=-2.496583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889347 8.122841 6.739032 2 9 0 -1.795519 10.947818 2.996098 3 9 0 2.394189 9.335352 -0.055095 4 8 0 1.183173 8.321842 4.471072 5 7 0 1.088072 11.290687 4.952165 6 7 0 2.380699 11.057079 5.300202 7 7 0 2.202529 12.985174 4.102545 8 7 0 -0.465231 7.305826 6.528883 9 7 0 3.550059 3.957560 12.089012 10 6 0 2.996197 12.105217 4.768355 11 6 0 1.007880 12.431873 4.237000 12 6 0 0.044005 10.326501 5.220470 13 6 0 0.055784 9.133886 4.228282 14 6 0 -1.259386 8.307816 4.410916 15 6 0 -1.274773 7.084310 3.495668 16 6 0 -1.414403 7.886135 5.842382 17 6 0 -2.155592 7.392211 8.102715 18 6 0 -0.861940 7.021487 7.818620 19 6 0 2.796965 4.479997 11.362936 20 6 0 0.073372 6.371407 8.737614 21 6 0 -0.234869 6.213350 10.098526 22 6 0 0.651128 5.593895 10.961749 23 6 0 1.880448 5.116228 10.478579 24 6 0 2.201415 5.271120 9.121304 25 6 0 1.305514 5.891433 8.266733 26 6 0 0.172505 9.633831 2.798188 27 6 0 1.245179 9.245621 1.994032 28 6 0 1.347137 9.728256 0.698118 29 6 0 0.416615 10.597639 0.149808 30 6 0 -0.654206 10.997115 0.942631 31 6 0 -0.753878 10.513298 2.236690 32 1 0 4.064053 12.239355 4.875018 33 1 0 0.069201 12.814318 3.858894 34 1 0 1.016727 7.870805 5.318577 35 1 0 -2.099991 8.959389 4.152812 36 1 0 -2.711553 7.264565 9.020330 37 1 0 -1.174542 6.588112 10.491845 38 1 0 0.403412 5.479504 12.011549 39 1 0 3.150240 4.902292 8.746432 40 1 0 1.551778 6.005774 7.216736 41 1 0 1.994615 8.570687 2.387387 42 1 0 0.531327 10.953638 -0.867315 43 1 0 -1.408506 11.681497 0.571654 44 1 0 -0.910022 10.855883 5.178259 45 1 0 0.182969 9.949091 6.236301 46 1 0 -0.414897 6.443358 3.704218 47 1 0 -2.186010 6.501114 3.645841 48 1 0 -1.231879 7.386821 2.446190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815236 0.000000 3 F 8.691725 5.428027 0.000000 4 O 4.665690 4.236025 4.793740 0.000000 5 N 5.389620 3.501265 5.531901 3.009076 0.000000 6 N 6.201078 4.770915 5.625276 3.098878 1.358892 7 N 7.518015 4.621627 5.535693 4.787647 2.198898 8 N 2.566713 5.245412 7.459492 2.825617 4.558279 9 N 9.350819 12.653853 13.331767 9.092971 10.524767 10 C 7.374449 5.238417 5.594661 4.205872 2.082831 11 C 6.325843 3.406069 5.471048 4.120421 1.349146 12 C 3.970730 2.952578 5.859806 2.424451 1.446278 13 C 3.999984 2.869834 4.884265 1.410450 2.498283 14 C 2.848001 3.042821 5.860861 2.443341 3.834193 15 C 3.768926 3.930323 5.579999 2.919657 5.039646 16 C 1.742260 4.197676 7.168391 2.969467 4.318083 17 C 1.712264 6.232939 9.540764 5.020000 5.970381 18 C 2.547326 6.288431 8.829028 4.132734 5.499562 19 C 8.184434 11.529423 12.414030 8.053688 9.508092 20 C 3.979894 7.576365 9.564669 4.820710 6.289560 21 C 4.688135 8.677286 10.943257 6.174531 7.349460 22 C 6.063157 9.904653 11.764676 7.060712 8.292132 23 C 6.765714 10.173873 11.358839 6.844874 8.324246 24 C 6.302650 9.258430 10.038000 5.654059 7.406514 25 C 4.990983 7.934924 9.071858 4.508758 6.339210 26 C 5.214238 2.374627 3.628525 2.353997 2.867586 27 C 6.392962 3.625943 2.350999 2.644416 3.599656 28 C 7.551012 4.079746 1.348340 4.029896 4.539297 29 C 7.776366 3.621813 2.355026 4.943701 4.898347 30 C 6.845112 2.349841 3.612426 4.794053 4.381561 31 C 5.526806 1.360340 4.068189 3.680639 3.372079 32 H 8.292767 6.287527 5.960511 4.879503 3.124481 33 H 6.249652 2.775864 5.729580 4.668837 2.134196 34 H 4.163967 4.771860 5.737478 0.974374 3.440195 35 H 2.830446 2.320461 6.168102 3.359602 4.029599 36 H 2.443884 7.120171 10.616972 6.081322 6.869991 37 H 4.402222 8.693611 11.468265 6.694352 7.610630 38 H 6.754920 10.771078 12.823208 8.096031 9.169161 39 H 7.132896 9.699240 9.883851 5.817334 7.711069 40 H 4.943052 7.310402 8.042093 3.610915 5.768328 41 H 6.556711 4.515130 2.590384 2.249912 3.846857 42 H 8.807436 4.510012 2.597846 5.987456 5.855759 43 H 7.272789 2.562420 4.511950 5.762772 5.057125 44 H 3.717964 2.356774 6.373211 3.361986 2.057318 45 H 3.609301 3.925657 6.696852 2.600843 2.065937 46 H 4.260711 4.764211 5.512443 2.582750 5.226174 47 H 3.562655 4.510856 6.535140 3.917582 5.946941 48 H 4.660195 3.647025 4.816800 3.287382 5.186738 6 7 8 9 10 6 N 0.000000 7 N 2.276769 0.000000 8 N 4.866300 6.727485 0.000000 9 N 9.892346 12.128368 7.632068 0.000000 10 C 1.326760 1.359241 6.173742 10.967365 0.000000 11 C 2.214744 1.323408 5.805096 11.829233 2.083854 12 C 2.449539 3.602434 3.331027 10.001635 3.476158 13 C 3.202018 4.410980 2.984297 10.039691 4.215034 14 C 4.647526 5.827318 2.473955 10.050306 5.714718 15 C 5.692250 6.876055 3.147193 10.339300 6.713450 16 C 4.975102 6.489178 1.307276 8.893816 6.197384 17 C 6.470184 8.140996 2.311219 7.761562 7.737655 18 C 5.757008 7.665882 1.379003 6.862189 7.073447 19 C 8.954777 11.198423 6.480378 1.169306 10.083262 20 C 6.252607 8.352191 2.457992 5.398692 7.561383 21 C 7.302522 9.367513 3.740177 4.834905 8.576982 22 C 8.055489 10.202280 4.881318 3.514558 9.287345 23 C 7.896807 10.133009 5.088875 2.592992 9.093818 24 C 6.936158 9.202966 4.239301 3.514480 8.141543 25 C 6.053117 8.274434 2.855900 4.836079 7.328585 26 C 3.627923 4.129630 4.443467 11.399444 4.238223 27 C 3.937200 4.398477 5.220458 11.626895 4.352035 28 C 4.900326 4.788459 6.568916 12.957864 4.993612 29 C 5.531299 4.951156 7.232308 14.016195 5.500728 30 C 5.310618 4.700890 6.698324 13.837377 5.402730 31 C 4.416602 4.281581 5.366015 12.592451 4.796519 32 H 2.100532 2.149007 6.898506 10.995181 1.081520 33 H 3.241648 2.153984 6.144749 12.581470 3.145989 34 H 3.465992 5.389029 1.995054 8.220100 4.706515 35 H 5.078720 5.892466 3.324519 10.951011 6.020486 36 H 7.358909 9.003232 3.354843 7.717570 8.607532 37 H 7.717808 9.651433 4.089414 5.638493 8.977296 38 H 8.947692 11.050984 5.843768 3.496241 10.153151 39 H 7.095780 9.369996 4.875051 3.496458 8.229881 40 H 5.465884 7.670312 2.496317 5.650432 6.729347 41 H 3.849117 4.740537 4.980232 10.854579 4.377793 42 H 6.439654 5.623128 8.306829 15.030777 6.257994 43 H 6.091563 5.215970 7.451500 14.727393 6.098626 44 H 3.299121 3.921609 3.824256 10.734882 4.121578 45 H 2.633237 4.224848 2.737265 9.027180 3.836404 46 H 5.625740 7.057262 2.953832 9.602336 6.695117 47 H 6.659471 7.842888 3.452618 10.519472 7.715003 48 H 5.887860 6.773495 4.154839 11.296493 6.747765 11 12 13 14 15 11 C 0.000000 12 C 2.515722 0.000000 13 C 3.432679 1.551421 0.000000 14 C 4.709415 2.535606 1.563784 0.000000 15 C 5.861442 3.902041 2.551052 1.528032 0.000000 16 C 5.395223 2.910174 2.514687 1.500313 2.483845 17 C 7.095738 4.664292 4.789034 3.907800 4.700589 18 C 6.752518 4.300493 4.265557 3.664022 4.343075 19 C 10.826455 8.915733 8.948522 8.912731 9.233385 20 C 7.606450 5.292819 5.288259 4.924047 5.459279 21 C 8.635505 6.386800 6.563062 6.146978 6.740750 22 C 9.597263 7.465148 7.630567 7.343626 7.853203 23 C 9.655949 7.626741 7.650960 7.540645 7.911372 24 C 8.749705 6.740015 6.592902 6.586837 6.857064 25 C 7.687957 5.526387 5.327702 5.223499 5.553729 26 C 3.255314 2.522648 1.519453 2.531703 3.013495 27 C 3.903769 3.608466 2.533578 3.604672 3.643671 28 C 4.466355 4.744230 3.805643 4.753575 4.657375 29 C 4.518755 5.091559 4.348186 5.119503 5.138000 30 C 3.959031 4.386015 3.843333 4.430302 4.713082 31 C 3.284199 3.094261 2.554362 3.137984 3.689758 32 H 3.127990 4.465325 5.111597 6.634108 7.548520 33 H 1.081825 2.836152 3.698947 4.730585 5.896710 34 H 4.687561 2.643153 1.925494 2.489080 3.031921 35 H 4.660911 2.757827 2.164142 1.094432 2.151452 36 H 7.963385 5.604238 5.840910 4.944072 5.711280 37 H 8.833775 6.576306 6.872182 6.319990 7.014468 38 H 10.447221 8.351126 8.605499 8.278519 8.826774 39 H 9.034338 7.176569 6.920674 7.059681 7.205031 40 H 7.104181 4.992708 4.577547 4.590715 4.795725 41 H 4.393572 3.861881 2.732243 3.840872 3.758524 42 H 5.335383 6.139374 5.431643 6.169826 6.104860 43 H 4.453846 5.055422 4.690991 5.113110 5.449942 44 H 2.654818 1.091877 2.191007 2.683937 4.145952 45 H 3.292702 1.092548 2.170916 2.847139 4.224104 46 H 6.178225 4.193855 2.781209 2.165361 1.092565 47 H 6.761975 4.699575 3.506617 2.169826 1.092256 48 H 5.803108 4.238659 2.808231 2.170054 1.093049 16 17 18 19 20 16 C 0.000000 17 C 2.429491 0.000000 18 C 2.226735 1.375384 0.000000 19 C 7.733946 6.605895 5.692885 0.000000 20 C 3.590299 2.532473 1.463545 4.229386 0.000000 21 C 4.722740 3.010341 2.498855 3.714198 1.404306 22 C 5.977349 4.391548 3.769171 2.450783 2.425923 23 C 6.326354 5.207154 4.269202 1.423686 2.805701 24 C 5.537488 4.951774 3.760973 2.450606 2.426194 25 C 4.153825 3.776042 2.485093 3.715246 1.403666 26 C 3.852251 6.211514 5.753187 10.334636 6.777169 27 C 4.871486 7.233007 6.581227 10.625233 7.423621 28 C 6.122333 8.517879 7.931467 11.974329 8.804795 29 C 6.565842 8.952081 8.557701 12.993300 9.577540 30 C 5.853517 8.155752 7.945313 12.765820 9.093311 31 C 4.509910 6.790893 6.585010 11.502068 7.752523 32 H 7.063978 8.520376 7.756052 10.193440 8.079480 33 H 5.515641 7.235949 7.078372 11.541761 8.081648 34 H 2.486966 4.247833 3.240516 7.155495 3.850705 35 H 2.115787 4.249809 4.327399 9.799542 5.695750 36 H 3.488309 1.080464 2.219067 6.601923 2.938276 37 H 4.833208 2.704991 2.726108 4.579936 2.163695 38 H 6.866946 5.048360 4.643219 2.673725 3.409262 39 H 6.178413 5.896264 4.631351 2.673805 3.409618 40 H 3.771317 4.056077 2.687001 4.590149 2.152311 41 H 4.901735 7.160866 6.329157 9.896363 6.989521 42 H 7.629906 10.018220 9.635791 14.022132 10.651818 43 H 6.495027 8.699023 8.633247 13.638158 9.852712 44 H 3.084617 4.701161 4.655793 9.625171 5.809183 45 H 2.638666 3.935735 3.488042 7.938915 4.366739 46 H 2.766291 4.824637 4.178803 8.533863 5.057536 47 H 2.708958 4.545185 4.408632 9.405770 5.572054 48 H 3.437550 5.731453 5.397530 10.207329 6.505133 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413024 1.404580 0.000000 24 C 2.788951 2.427923 1.403285 0.000000 25 C 2.414929 2.789240 2.413246 1.384817 0.000000 26 C 8.072210 9.121068 9.072718 7.945534 6.722665 27 C 8.778841 9.700925 9.457431 8.216389 7.113437 28 C 10.159969 11.086905 10.826478 9.567962 8.485686 29 C 10.891438 11.915977 11.784404 10.585134 9.424595 30 C 10.338795 11.457810 11.486671 10.384233 9.140621 31 C 8.975934 10.114406 10.197880 9.143965 7.871731 32 H 9.059718 9.636310 9.322390 8.369985 7.707747 33 H 9.088358 10.145131 10.313168 9.441352 8.299629 34 H 5.211676 6.096176 5.912642 4.756320 3.562714 35 H 6.809620 8.078170 8.404113 7.536003 6.159072 36 H 2.898538 4.227041 5.275255 5.302950 4.311639 37 H 1.085417 2.131278 3.391103 3.874266 3.403992 38 H 2.146064 1.084680 2.159537 3.410243 3.873903 39 H 3.873758 3.410499 2.158350 1.084819 2.147446 40 H 3.397045 3.873750 3.396901 2.142225 1.084534 41 H 8.365962 9.175289 8.798507 7.501703 6.497690 42 H 11.971093 12.987222 12.830619 11.612610 10.471682 43 H 11.047142 12.216999 12.331551 11.279228 10.005248 44 H 6.798381 7.973360 8.296009 7.511207 6.252443 45 H 5.389540 6.443351 6.650935 5.854980 4.674115 46 H 6.400976 7.384427 7.274741 6.128952 4.907238 47 H 6.747363 7.899044 8.070954 7.123418 5.823667 48 H 7.805723 8.903653 8.908503 7.798771 6.523286 26 27 28 29 30 26 C 0.000000 27 C 1.395709 0.000000 28 C 2.408105 1.386623 0.000000 29 C 2.828857 2.432207 1.386485 0.000000 30 C 2.446444 2.789416 2.382260 1.390974 0.000000 31 C 1.395324 2.379520 2.719882 2.394211 1.385137 32 H 5.123096 5.020813 5.579762 6.190852 6.266482 33 H 3.354291 4.194787 4.598631 4.334938 3.511429 34 H 3.189566 3.604845 4.990785 5.874686 5.631584 35 H 2.730223 3.991544 4.940522 5.004119 4.067909 36 H 7.255774 8.303564 9.581332 9.979026 9.133117 37 H 8.383513 9.226605 10.589450 11.205615 10.530790 38 H 10.109291 10.735123 12.121725 12.918838 12.413039 39 H 8.163086 8.251586 9.555964 10.668253 10.607544 40 H 5.881220 6.153637 7.509402 8.503839 8.315301 41 H 2.149213 1.082551 2.147748 3.406666 3.871837 42 H 3.912360 3.407963 2.148881 1.083713 2.164090 43 H 3.413208 3.872815 3.380046 2.164202 1.083961 44 H 2.886176 4.168590 5.141787 5.206916 4.245696 45 H 3.452552 4.429447 5.663525 6.125406 5.460966 46 H 3.368242 3.678759 4.788732 5.530216 5.331073 47 H 4.011861 4.694023 5.620199 5.981423 5.465144 48 H 2.673061 3.129761 3.897357 4.277880 3.953305 31 32 33 34 35 31 C 0.000000 32 H 5.757821 0.000000 33 H 2.933206 4.161963 0.000000 34 H 4.428977 5.344826 5.240878 0.000000 35 H 2.810369 7.019629 4.433087 3.501136 0.000000 36 H 7.772034 9.372351 8.072965 5.288721 5.190295 37 H 9.150498 9.535625 9.181970 5.762782 6.831014 38 H 11.055599 10.489325 10.971644 7.133747 8.951893 39 H 9.439399 8.345980 9.796988 5.011401 8.070087 40 H 7.101737 7.117070 7.734947 2.714337 5.607753 41 H 3.369074 4.891831 4.886815 3.168277 4.475893 42 H 3.388289 6.863498 5.100269 6.928545 6.008539 43 H 2.136720 6.984200 3.777943 6.552588 4.551122 44 H 2.965564 5.171786 2.556378 3.555663 2.462571 45 H 4.146431 4.707569 3.724853 2.420050 3.245357 46 H 4.339695 7.417907 6.391198 2.587143 3.061241 47 H 4.487129 8.573305 6.707303 3.864146 2.511481 48 H 3.169737 7.582426 5.757280 3.679820 2.477731 36 37 38 39 40 36 H 0.000000 37 H 2.232790 0.000000 38 H 4.672991 2.455290 0.000000 39 H 6.325818 4.959052 4.305721 0.000000 40 H 4.797238 4.300963 4.958422 2.472393 0.000000 41 H 8.237105 8.925044 10.232881 7.431692 5.486118 42 H 11.040428 12.288137 13.994558 11.657685 9.532814 43 H 9.622232 11.153811 13.138454 11.557109 9.226821 44 H 5.559189 6.820413 8.793430 8.041321 5.808563 45 H 4.830710 5.590051 7.306114 6.369901 4.287732 46 H 5.848936 6.831537 8.403000 6.364669 4.049330 47 H 5.453822 6.920868 8.816681 7.553001 5.193044 48 H 6.739710 8.085406 9.889799 8.066529 5.693341 41 42 43 44 45 41 H 0.000000 42 H 4.291008 0.000000 43 H 4.955326 2.522570 0.000000 44 H 4.631199 6.215787 4.706478 0.000000 45 H 4.471711 7.182745 6.133697 1.770975 0.000000 46 H 3.473517 6.491292 6.183714 4.678496 4.365668 47 H 4.831611 6.897642 6.073838 4.789620 4.920476 48 H 3.437333 5.177876 4.689278 4.427436 4.788733 46 47 48 46 H 0.000000 47 H 1.773015 0.000000 48 H 1.772065 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): 0.2417233 0.0696934 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 3124.7565543364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.009224 -0.003059 0.002722 Rot= 1.000000 0.000097 0.000107 -0.000213 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2566 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2905 2744. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952705 A.U. after 9 cycles NFock= 9 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 -0.000000900 -0.000020423 0.000005886 2 9 0.000030610 0.000003432 0.000088152 3 9 -0.000052715 0.000018005 0.000032773 4 8 0.000033308 -0.000075052 0.000034624 5 7 -0.000031881 -0.000066515 -0.000012270 6 7 -0.000060106 0.000097176 0.000077060 7 7 -0.000050851 0.000069954 0.000186618 8 7 0.000060190 -0.000044065 0.000010335 9 7 0.000015372 -0.000031417 0.000043430 10 6 0.000136792 -0.000107461 -0.000163520 11 6 -0.000011860 -0.000024213 -0.000176590 12 6 -0.000043007 0.000121650 0.000069668 13 6 -0.000059645 -0.000067717 -0.000030436 14 6 0.000005999 0.000007654 -0.000021890 15 6 -0.000004430 -0.000006594 -0.000007553 16 6 -0.000054170 0.000039547 -0.000009434 17 6 0.000013931 0.000017500 0.000029120 18 6 -0.000019298 0.000016285 -0.000033590 19 6 -0.000015256 0.000056298 -0.000092863 20 6 -0.000002288 0.000004926 0.000001032 21 6 -0.000016825 0.000001251 0.000036728 22 6 -0.000024470 0.000004656 0.000034655 23 6 0.000001101 -0.000021092 0.000022443 24 6 0.000037551 -0.000017207 -0.000018668 25 6 0.000022205 0.000001122 -0.000007175 26 6 -0.000036190 0.000078188 0.000015569 27 6 0.000014520 0.000025170 -0.000025826 28 6 0.000107519 -0.000056022 -0.000051024 29 6 -0.000078693 0.000029646 0.000046345 30 6 0.000006688 0.000011671 -0.000042322 31 6 0.000071989 -0.000050386 -0.000013824 32 1 -0.000001464 0.000004303 0.000010675 33 1 -0.000032094 -0.000057177 0.000023390 34 1 0.000010112 0.000032916 -0.000002474 35 1 0.000001245 0.000000236 -0.000002120 36 1 -0.000007996 -0.000000649 -0.000008860 37 1 0.000017151 -0.000008575 -0.000002296 38 1 -0.000001431 0.000001216 -0.000007047 39 1 -0.000002182 -0.000000474 -0.000007591 40 1 0.000006846 -0.000004811 0.000004751 41 1 -0.000005726 -0.000006355 -0.000004877 42 1 0.000001150 -0.000003464 -0.000008847 43 1 0.000001241 -0.000004560 0.000004098 44 1 0.000024340 0.000037853 -0.000018123 45 1 -0.000009076 -0.000042684 -0.000026618 46 1 0.000003668 0.000000425 0.000001247 47 1 0.000006922 0.000021607 0.000008776 48 1 -0.000007899 0.000014229 0.000008461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186618 RMS 0.000045835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150787 RMS 0.000032250 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 DE= -2.20D-06 DEPred=-2.50D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.9225D-01 8.3860D-02 Trust test= 8.80D-01 RLast= 2.80D-02 DXMaxT set to 1.14D-01 ITU= 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00188 0.00285 0.00378 0.00706 0.00748 Eigenvalues --- 0.00923 0.01128 0.01250 0.01524 0.01629 Eigenvalues --- 0.01763 0.01816 0.01859 0.02021 0.02047 Eigenvalues --- 0.02120 0.02131 0.02138 0.02157 0.02172 Eigenvalues --- 0.02176 0.02187 0.02208 0.02215 0.02220 Eigenvalues --- 0.02230 0.02235 0.02246 0.02257 0.02258 Eigenvalues --- 0.02336 0.02418 0.02524 0.02744 0.03583 Eigenvalues --- 0.04334 0.04590 0.04721 0.05052 0.05421 Eigenvalues --- 0.05578 0.05590 0.05641 0.05894 0.06618 Eigenvalues --- 0.07095 0.08076 0.08734 0.09649 0.12748 Eigenvalues --- 0.15330 0.15651 0.15967 0.15987 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16024 0.16111 0.16314 0.16690 Eigenvalues --- 0.18830 0.18986 0.20823 0.22031 0.22392 Eigenvalues --- 0.22607 0.22898 0.23265 0.23491 0.23752 Eigenvalues --- 0.24114 0.24459 0.24627 0.24939 0.24971 Eigenvalues --- 0.25055 0.25065 0.25255 0.25998 0.26160 Eigenvalues --- 0.28283 0.29298 0.29688 0.30026 0.30281 Eigenvalues --- 0.32146 0.33249 0.34369 0.34454 0.34474 Eigenvalues --- 0.34555 0.34635 0.34749 0.35054 0.35233 Eigenvalues --- 0.35392 0.35408 0.35438 0.35486 0.35529 Eigenvalues --- 0.35713 0.35818 0.35950 0.36412 0.36828 Eigenvalues --- 0.37703 0.39153 0.41438 0.41771 0.42285 Eigenvalues --- 0.42944 0.43732 0.44730 0.45177 0.45812 Eigenvalues --- 0.46526 0.46706 0.46880 0.47167 0.47491 Eigenvalues --- 0.47797 0.48031 0.48737 0.49503 0.51251 Eigenvalues --- 0.52381 0.53050 0.53532 0.55560 0.58609 Eigenvalues --- 0.63036 0.65546 1.22080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 RFO step: Lambda=-2.03957015D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92561 0.32703 -0.11003 -0.14580 0.00318 Iteration 1 RMS(Cart)= 0.00205986 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29239 -0.00000 -0.00007 0.00008 0.00001 3.29241 R2 3.23571 -0.00000 0.00004 -0.00003 0.00001 3.23572 R3 2.57067 0.00003 -0.00005 0.00009 0.00004 2.57071 R4 2.54799 -0.00006 0.00013 -0.00022 -0.00009 2.54790 R5 2.66536 0.00007 0.00006 0.00008 0.00014 2.66551 R6 1.84130 -0.00002 0.00007 -0.00010 -0.00003 1.84127 R7 2.56793 -0.00001 0.00002 -0.00002 -0.00000 2.56793 R8 2.54952 -0.00003 -0.00003 -0.00001 -0.00004 2.54948 R9 2.73307 -0.00008 -0.00004 -0.00006 -0.00010 2.73297 R10 2.50721 0.00002 0.00000 0.00002 0.00002 2.50724 R11 2.56859 0.00004 -0.00006 0.00011 0.00005 2.56864 R12 2.50088 0.00002 -0.00002 0.00002 -0.00000 2.50087 R13 2.47039 0.00005 -0.00006 0.00010 0.00003 2.47043 R14 2.60594 -0.00000 0.00000 -0.00001 -0.00001 2.60593 R15 2.20967 0.00005 -0.00004 0.00006 0.00002 2.20969 R16 2.04378 -0.00000 -0.00000 -0.00001 -0.00001 2.04377 R17 2.04435 -0.00000 0.00004 -0.00006 -0.00002 2.04434 R18 2.93176 0.00001 -0.00031 0.00051 0.00020 2.93196 R19 2.06335 -0.00000 0.00006 -0.00008 -0.00002 2.06333 R20 2.06462 -0.00001 0.00003 -0.00007 -0.00004 2.06458 R21 2.95512 -0.00003 -0.00026 -0.00008 -0.00034 2.95479 R22 2.87135 -0.00002 -0.00010 0.00014 0.00004 2.87139 R23 2.88756 -0.00003 0.00010 -0.00007 0.00003 2.88759 R24 2.83518 0.00000 -0.00001 0.00004 0.00004 2.83522 R25 2.06818 -0.00000 0.00007 -0.00003 0.00004 2.06821 R26 2.06465 0.00000 0.00001 0.00000 0.00002 2.06466 R27 2.06406 -0.00002 0.00005 -0.00009 -0.00004 2.06403 R28 2.06556 -0.00000 -0.00001 0.00000 -0.00001 2.06556 R29 2.59910 0.00001 -0.00000 0.00001 0.00001 2.59911 R30 2.04178 -0.00000 -0.00001 -0.00000 -0.00001 2.04177 R31 2.76570 0.00002 -0.00002 0.00005 0.00003 2.76573 R32 2.69038 -0.00004 0.00012 -0.00020 -0.00008 2.69029 R33 2.65375 0.00003 -0.00007 0.00014 0.00006 2.65382 R34 2.65255 0.00003 -0.00011 0.00016 0.00005 2.65260 R35 2.61430 -0.00001 0.00004 -0.00006 -0.00002 2.61428 R36 2.05114 -0.00002 0.00004 -0.00008 -0.00003 2.05111 R37 2.65427 0.00003 -0.00010 0.00015 0.00005 2.65432 R38 2.04975 -0.00001 0.00001 -0.00001 -0.00000 2.04974 R39 2.65182 0.00001 -0.00006 0.00008 0.00002 2.65185 R40 2.61693 -0.00001 0.00005 -0.00007 -0.00002 2.61691 R41 2.05001 -0.00000 -0.00001 0.00001 0.00000 2.05001 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00001 2.04947 R43 2.63751 0.00003 -0.00005 0.00008 0.00003 2.63754 R44 2.63678 -0.00013 0.00010 -0.00030 -0.00020 2.63658 R45 2.62034 0.00001 -0.00003 0.00006 0.00004 2.62037 R46 2.04573 -0.00000 -0.00004 0.00005 0.00001 2.04573 R47 2.62008 0.00006 -0.00010 0.00019 0.00009 2.62016 R48 2.62856 -0.00003 0.00008 -0.00011 -0.00004 2.62852 R49 2.04792 0.00001 -0.00002 0.00003 0.00001 2.04793 R50 2.61753 0.00000 -0.00002 0.00001 -0.00001 2.61752 R51 2.04839 -0.00001 0.00002 -0.00003 -0.00001 2.04838 A1 1.55992 0.00000 -0.00005 0.00004 -0.00000 1.55992 A2 1.85427 -0.00001 0.00002 -0.00013 -0.00011 1.85415 A3 1.91529 0.00002 0.00006 -0.00002 0.00005 1.91533 A4 2.12301 0.00009 -0.00015 0.00032 0.00018 2.12319 A5 2.23869 -0.00011 0.00007 -0.00030 -0.00023 2.23846 A6 1.77502 0.00003 -0.00018 0.00021 0.00003 1.77505 A7 1.77896 0.00003 -0.00015 0.00023 0.00008 1.77904 A8 1.95390 -0.00002 0.00010 -0.00014 -0.00004 1.95386 A9 2.02296 -0.00006 0.00022 -0.00032 -0.00010 2.02287 A10 2.11355 0.00003 -0.00012 0.00014 0.00002 2.11357 A11 2.14664 0.00003 -0.00011 0.00017 0.00006 2.14670 A12 1.93247 -0.00002 0.00005 -0.00011 -0.00006 1.93241 A13 2.13633 -0.00006 0.00028 -0.00053 -0.00025 2.13608 A14 2.21424 0.00008 -0.00034 0.00063 0.00029 2.21453 A15 1.96965 -0.00009 -0.00003 -0.00015 -0.00018 1.96946 A16 1.87587 -0.00002 -0.00003 -0.00026 -0.00029 1.87558 A17 1.88700 0.00008 -0.00013 0.00050 0.00036 1.88737 A18 1.93330 0.00003 0.00003 0.00019 0.00022 1.93352 A19 1.90510 -0.00000 0.00003 -0.00028 -0.00025 1.90486 A20 1.89079 0.00000 0.00013 0.00002 0.00015 1.89094 A21 1.91618 0.00004 -0.00019 0.00025 0.00007 1.91625 A22 1.92623 -0.00003 0.00012 0.00001 0.00013 1.92637 A23 1.86507 0.00003 -0.00005 0.00018 0.00014 1.86521 A24 1.90181 0.00000 0.00004 -0.00019 -0.00015 1.90166 A25 1.92791 -0.00009 0.00002 -0.00013 -0.00011 1.92781 A26 1.92659 0.00004 0.00005 -0.00012 -0.00007 1.92652 A27 1.94066 0.00000 0.00010 -0.00003 0.00008 1.94074 A28 1.92495 -0.00002 0.00038 -0.00047 -0.00009 1.92486 A29 1.87961 0.00001 -0.00006 0.00010 0.00003 1.87964 A30 1.92346 0.00001 -0.00044 0.00044 0.00000 1.92346 A31 1.90468 -0.00001 0.00001 -0.00008 -0.00007 1.90461 A32 1.88913 0.00001 0.00001 0.00003 0.00005 1.88917 A33 1.92568 0.00001 -0.00006 0.00004 -0.00002 1.92565 A34 1.93219 -0.00002 0.00008 -0.00016 -0.00007 1.93211 A35 1.93168 -0.00002 0.00007 -0.00013 -0.00006 1.93162 A36 1.89348 0.00001 -0.00005 0.00012 0.00007 1.89355 A37 1.89099 0.00001 -0.00005 0.00010 0.00005 1.89104 A38 1.88864 0.00001 0.00000 0.00004 0.00004 1.88868 A39 1.98746 0.00000 0.00000 0.00002 0.00002 1.98748 A40 2.14161 0.00003 -0.00012 0.00017 0.00005 2.14166 A41 2.15410 -0.00003 0.00011 -0.00018 -0.00007 2.15403 A42 1.93218 0.00000 0.00008 -0.00010 -0.00002 1.93217 A43 2.10168 -0.00001 0.00001 -0.00003 -0.00003 2.10165 A44 2.24921 0.00001 -0.00008 0.00012 0.00004 2.24925 A45 1.99127 0.00001 -0.00015 0.00019 0.00004 1.99131 A46 2.08865 -0.00001 0.00011 -0.00014 -0.00003 2.08862 A47 2.20324 -0.00001 0.00004 -0.00005 -0.00001 2.20323 A48 2.11559 0.00000 0.00001 -0.00002 -0.00001 2.11558 A49 2.09696 -0.00001 0.00008 -0.00008 -0.00001 2.09695 A50 2.07064 0.00000 -0.00008 0.00010 0.00002 2.07066 A51 2.11124 -0.00000 0.00004 -0.00004 -0.00000 2.11123 A52 2.09709 0.00001 -0.00004 0.00006 0.00002 2.09711 A53 2.07480 -0.00000 0.00000 -0.00002 -0.00002 2.07478 A54 2.09227 -0.00001 0.00008 -0.00013 -0.00004 2.09222 A55 2.10003 0.00000 0.00002 -0.00003 -0.00000 2.10003 A56 2.09088 0.00001 -0.00011 0.00015 0.00005 2.09092 A57 2.09640 -0.00000 0.00009 -0.00013 -0.00004 2.09635 A58 2.09773 -0.00002 0.00007 -0.00010 -0.00003 2.09770 A59 2.08905 0.00003 -0.00016 0.00023 0.00007 2.08912 A60 2.09248 -0.00002 0.00010 -0.00015 -0.00004 2.09243 A61 2.09065 0.00001 -0.00009 0.00015 0.00006 2.09071 A62 2.10005 0.00000 -0.00001 -0.00001 -0.00001 2.10004 A63 2.11069 0.00000 0.00002 -0.00001 0.00000 2.11069 A64 2.08065 0.00001 -0.00000 0.00007 0.00007 2.08072 A65 2.09183 -0.00001 -0.00001 -0.00006 -0.00007 2.09176 A66 2.10575 0.00013 -0.00011 0.00039 0.00028 2.10603 A67 2.13546 -0.00015 0.00005 -0.00037 -0.00032 2.13514 A68 2.04173 0.00002 0.00005 -0.00002 0.00004 2.04176 A69 2.09228 -0.00002 -0.00005 0.00002 -0.00004 2.09225 A70 2.08992 0.00001 0.00004 -0.00005 -0.00001 2.08991 A71 2.10098 0.00001 0.00002 0.00003 0.00004 2.10102 A72 2.06889 0.00002 -0.00005 0.00009 0.00003 2.06892 A73 2.07484 0.00001 -0.00006 0.00009 0.00003 2.07488 A74 2.13945 -0.00003 0.00011 -0.00018 -0.00007 2.13939 A75 2.06160 0.00002 -0.00008 0.00015 0.00006 2.06167 A76 2.10146 -0.00002 0.00010 -0.00015 -0.00006 2.10141 A77 2.12011 -0.00000 -0.00001 0.00000 -0.00001 2.12010 A78 2.08011 -0.00003 0.00007 -0.00015 -0.00009 2.08003 A79 2.11995 0.00001 -0.00004 0.00010 0.00006 2.12000 A80 2.08311 0.00001 -0.00003 0.00006 0.00003 2.08314 A81 2.07723 -0.00012 0.00010 -0.00041 -0.00031 2.07692 A82 2.05451 0.00008 -0.00001 0.00022 0.00021 2.05473 A83 2.15117 0.00004 -0.00009 0.00018 0.00009 2.15126 A84 3.14194 -0.00005 -0.00069 0.00060 -0.00009 3.14184 A85 3.14139 0.00002 0.00037 0.00004 0.00041 3.14180 D1 0.00007 0.00001 -0.00001 0.00006 0.00005 0.00012 D2 3.13713 0.00000 -0.00088 0.00069 -0.00019 3.13694 D3 0.00487 -0.00001 0.00009 -0.00011 -0.00002 0.00485 D4 -3.12183 0.00000 -0.00040 0.00054 0.00013 -3.12170 D5 1.23649 0.00001 0.00046 -0.00148 -0.00102 1.23547 D6 -0.86020 -0.00001 0.00045 -0.00141 -0.00096 -0.86116 D7 -2.95547 -0.00006 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-0.00012 0.00048 0.00036 3.13129 D26 -0.00501 -0.00001 -0.00008 0.00001 -0.00006 -0.00508 D27 3.14114 -0.00000 0.00081 -0.00063 0.00018 3.14132 D28 0.00897 0.00000 0.00015 -0.00010 0.00005 0.00902 D29 -3.13962 -0.00000 0.00024 -0.00023 0.00001 -3.13962 D30 1.22640 0.00005 0.00126 0.00085 0.00211 1.22852 D31 -2.94530 0.00005 0.00132 0.00090 0.00222 -2.94308 D32 -0.82606 0.00004 0.00142 0.00055 0.00197 -0.82409 D33 -2.95261 -0.00002 0.00122 0.00055 0.00178 -2.95084 D34 -0.84113 -0.00002 0.00128 0.00061 0.00189 -0.83924 D35 1.27811 -0.00002 0.00138 0.00025 0.00164 1.27974 D36 -0.87216 0.00001 0.00143 0.00051 0.00194 -0.87022 D37 1.23932 0.00000 0.00149 0.00057 0.00205 1.24137 D38 -2.92463 -0.00000 0.00159 0.00021 0.00180 -2.92283 D39 -0.99542 -0.00001 0.00029 -0.00044 -0.00015 -0.99558 D40 1.14381 -0.00001 0.00006 -0.00023 -0.00016 1.14365 D41 -3.08131 -0.00001 0.00025 -0.00039 -0.00014 -3.08145 D42 -3.10074 -0.00006 0.00041 -0.00064 -0.00022 -3.10097 D43 -0.96151 -0.00005 0.00019 -0.00042 -0.00023 -0.96174 D44 1.09655 -0.00005 0.00038 -0.00058 -0.00020 1.09635 D45 1.06240 0.00003 0.00033 -0.00028 0.00005 1.06245 D46 -3.08156 0.00003 0.00011 -0.00007 0.00005 -3.08151 D47 -1.02349 0.00004 0.00030 -0.00023 0.00007 -1.02342 D48 0.02066 0.00002 -0.00012 0.00098 0.00086 0.02152 D49 -3.09616 0.00003 0.00006 0.00066 0.00072 -3.09544 D50 2.10432 0.00004 -0.00037 0.00132 0.00096 2.10528 D51 -1.01250 0.00005 -0.00018 0.00100 0.00082 -1.01168 D52 -2.07437 0.00002 -0.00027 0.00092 0.00065 -2.07372 D53 1.09199 0.00002 -0.00009 0.00060 0.00052 1.09251 D54 1.02301 -0.00001 -0.00003 -0.00051 -0.00054 1.02248 D55 3.11927 -0.00000 -0.00008 -0.00044 -0.00052 3.11875 D56 -1.06980 -0.00001 0.00003 -0.00058 -0.00055 -1.07035 D57 -1.11708 0.00001 -0.00028 -0.00020 -0.00048 -1.11756 D58 0.97918 0.00001 -0.00033 -0.00013 -0.00046 0.97872 D59 3.07330 0.00000 -0.00022 -0.00027 -0.00049 3.07281 D60 3.09390 -0.00000 -0.00004 -0.00045 -0.00050 3.09340 D61 -1.09303 -0.00000 -0.00009 -0.00039 -0.00047 -1.09350 D62 1.00109 -0.00001 0.00002 -0.00052 -0.00051 1.00058 D63 2.27826 0.00001 0.00289 -0.00056 0.00233 2.28059 D64 -0.86829 0.00000 0.00193 0.00014 0.00206 -0.86623 D65 -1.85563 0.00000 0.00298 -0.00062 0.00236 -1.85326 D66 1.28100 -0.00000 0.00202 0.00008 0.00210 1.28310 D67 0.22607 0.00000 0.00275 -0.00043 0.00231 0.22838 D68 -2.92049 -0.00000 0.00178 0.00026 0.00205 -2.91844 D69 -0.00880 0.00001 -0.00015 0.00015 -0.00001 -0.00881 D70 3.14033 0.00001 -0.00025 0.00028 0.00004 3.14037 D71 3.11630 -0.00001 0.00039 -0.00058 -0.00018 3.11612 D72 -0.01775 -0.00000 0.00030 -0.00044 -0.00014 -0.01789 D73 3.00503 0.00001 -0.00066 0.00080 0.00014 3.00517 D74 -0.13645 0.00001 -0.00054 0.00060 0.00006 -0.13639 D75 -0.14449 0.00001 -0.00056 0.00065 0.00009 -0.14439 D76 2.99721 0.00000 -0.00044 0.00046 0.00002 2.99723 D77 3.13765 -0.00000 0.00008 -0.00017 -0.00009 3.13756 D78 -0.01534 -0.00000 -0.00006 0.00002 -0.00004 -0.01538 D79 -0.00405 -0.00000 -0.00004 0.00003 -0.00001 -0.00406 D80 3.12615 0.00000 -0.00018 0.00021 0.00004 3.12618 D81 -3.13907 0.00000 -0.00008 0.00019 0.00011 -3.13897 D82 -0.00347 0.00000 0.00000 0.00004 0.00004 -0.00342 D83 0.00262 0.00000 0.00004 -0.00000 0.00004 0.00266 D84 3.13823 -0.00000 0.00012 -0.00015 -0.00003 3.13820 D85 0.00278 0.00000 0.00002 -0.00003 -0.00001 0.00278 D86 3.13899 0.00000 -0.00008 0.00011 0.00003 3.13902 D87 -3.12756 -0.00000 0.00016 -0.00021 -0.00006 -3.12761 D88 0.00865 -0.00000 0.00005 -0.00007 -0.00002 0.00863 D89 3.13972 -0.00000 -0.00006 0.00003 -0.00004 3.13968 D90 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00003 D91 0.00349 -0.00000 0.00004 -0.00012 -0.00007 0.00342 D92 -3.13627 -0.00000 0.00010 -0.00014 -0.00004 -3.13630 D93 -3.14112 0.00000 0.00006 -0.00000 0.00006 -3.14106 D94 0.00239 0.00000 0.00001 0.00005 0.00006 0.00245 D95 -0.00137 0.00000 0.00000 0.00002 0.00002 -0.00135 D96 -3.14104 0.00000 -0.00005 0.00007 0.00002 -3.14101 D97 0.00005 -0.00000 -0.00002 -0.00002 -0.00004 0.00001 D98 -3.13552 0.00000 -0.00010 0.00013 0.00002 -3.13550 D99 3.13970 -0.00000 0.00003 -0.00007 -0.00004 3.13966 D100 0.00414 0.00000 -0.00005 0.00008 0.00002 0.00416 D101 -3.12382 -0.00001 0.00002 -0.00027 -0.00025 -3.12408 D102 0.01509 0.00001 -0.00002 -0.00002 -0.00004 0.01505 D103 -0.00571 -0.00002 -0.00015 0.00002 -0.00013 -0.00584 D104 3.13320 -0.00000 -0.00020 0.00028 0.00008 3.13328 D105 0.00757 0.00003 -0.00020 0.00083 0.00063 0.00820 D106 3.12333 0.00001 0.00002 0.00024 0.00026 3.12359 D107 -3.11011 0.00003 -0.00002 0.00052 0.00050 -3.10961 D108 0.00565 0.00001 0.00020 -0.00007 0.00013 0.00578 D109 -3.14130 0.00001 0.00006 0.00003 0.00009 -3.14121 D110 0.00122 0.00001 0.00003 -0.00000 0.00002 0.00124 D111 0.00299 -0.00000 0.00011 -0.00023 -0.00012 0.00287 D112 -3.13768 -0.00001 0.00007 -0.00026 -0.00019 -3.13787 D113 -3.13698 0.00000 0.00003 -0.00000 0.00002 -3.13695 D114 0.00019 -0.00000 -0.00003 0.00003 0.00001 0.00019 D115 0.00369 0.00001 0.00006 0.00003 0.00010 0.00378 D116 3.14085 -0.00000 0.00001 0.00007 0.00008 3.14093 D117 -0.00382 -0.00001 -0.00002 -0.00008 -0.00010 -0.00392 D118 3.13261 -0.00001 -0.00001 -0.00010 -0.00012 3.13249 D119 -3.14093 -0.00000 0.00003 -0.00011 -0.00008 -3.14101 D120 -0.00450 -0.00001 0.00004 -0.00014 -0.00010 -0.00460 D121 3.11522 -0.00002 0.00011 -0.00049 -0.00038 3.11483 D122 -0.00086 -0.00000 -0.00011 0.00010 -0.00001 -0.00087 D123 -0.02132 -0.00002 0.00010 -0.00047 -0.00037 -0.02169 D124 -3.13740 0.00000 -0.00012 0.00013 0.00000 -3.13740 Item Value Threshold Converged? Maximum Force 0.000151 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.009614 0.000006 NO RMS Displacement 0.002060 0.000004 NO Predicted change in Energy=-9.724082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890524 8.120462 6.738043 2 9 0 -1.792030 10.950253 2.999279 3 9 0 2.392963 9.333493 -0.056010 4 8 0 1.183144 8.319724 4.471241 5 7 0 1.088576 11.289858 4.951726 6 7 0 2.381868 11.057095 5.297843 7 7 0 2.200464 12.985550 4.101317 8 7 0 -0.465322 7.306304 6.528912 9 7 0 3.550236 3.959651 12.089742 10 6 0 2.996010 12.105329 4.764587 11 6 0 1.006517 12.430957 4.236677 12 6 0 0.045412 10.325160 5.221411 13 6 0 0.056389 9.132849 4.228680 14 6 0 -1.259448 8.308075 4.410846 15 6 0 -1.276129 7.085015 3.494996 16 6 0 -1.414786 7.885852 5.842138 17 6 0 -2.156690 7.390118 8.101845 18 6 0 -0.862452 7.021005 7.818303 19 6 0 2.797206 4.481924 11.363466 20 6 0 0.073097 6.371581 8.737548 21 6 0 -0.235799 6.212471 10.098224 22 6 0 0.650365 5.593565 10.961652 23 6 0 1.880517 5.117529 10.478907 24 6 0 2.202163 5.273463 9.121900 25 6 0 1.306086 5.893241 8.267139 26 6 0 0.173499 9.633443 2.798822 27 6 0 1.245191 9.244208 1.993827 28 6 0 1.347008 9.727430 0.698101 29 6 0 0.417255 10.598410 0.150908 30 6 0 -0.652453 10.998988 0.944642 31 6 0 -0.751888 10.514519 2.238471 32 1 0 4.063886 12.240321 4.869931 33 1 0 0.066836 12.812724 3.860408 34 1 0 1.016567 7.869239 5.318994 35 1 0 -2.099441 8.960589 4.153051 36 1 0 -2.713085 7.261340 9.019034 37 1 0 -1.176127 6.585924 10.491172 38 1 0 0.402132 5.478327 12.011235 39 1 0 3.151609 4.905879 8.747373 40 1 0 1.552892 6.008351 7.217356 41 1 0 1.993834 8.567892 2.386330 42 1 0 0.531778 10.954769 -0.866117 43 1 0 -1.406016 11.684682 0.574603 44 1 0 -0.908765 10.854372 5.180751 45 1 0 0.185939 9.947179 6.236793 46 1 0 -0.416603 6.443357 3.702859 47 1 0 -2.187733 6.502473 3.645336 48 1 0 -1.233508 7.388068 2.445667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815887 0.000000 3 F 8.691711 5.427971 0.000000 4 O 4.666141 4.235329 4.794516 0.000000 5 N 5.391590 3.496466 5.532287 3.010233 0.000000 6 N 6.204524 4.766156 5.624470 3.100551 1.358889 7 N 7.519279 4.614859 5.536961 4.789751 2.198831 8 N 2.566748 5.243742 7.459255 2.824618 4.557501 9 N 9.350744 12.650883 13.331795 9.091475 10.523449 10 C 7.377329 5.232192 5.593290 4.207534 2.082863 11 C 6.326463 3.399339 5.472081 4.121705 1.349124 12 C 3.972479 2.950391 5.860509 2.424657 1.446224 13 C 4.000766 2.868979 4.884506 1.410526 2.498178 14 C 2.848062 3.042577 5.860408 2.443366 3.833640 15 C 3.767729 3.930897 5.579205 2.919860 5.039305 16 C 1.742266 4.196989 7.168177 2.969317 4.318207 17 C 1.712270 6.232473 9.540788 5.019954 5.971848 18 C 2.547321 6.286978 8.828937 4.132064 5.499716 19 C 8.184361 11.526491 12.413926 8.052122 9.506723 20 C 3.979906 7.574343 9.564589 4.819631 6.289125 21 C 4.688156 8.675452 10.943475 6.173885 7.349848 22 C 6.063165 9.902464 11.764887 7.059832 8.292104 23 C 6.765685 10.171190 11.358760 6.843423 8.323133 24 C 6.302669 9.255593 10.037642 5.652144 7.404554 25 C 4.991010 7.932341 9.071463 4.506859 6.337408 26 C 5.214865 2.374337 3.628506 2.354193 2.866369 27 C 6.393319 3.625773 2.350996 2.645014 3.599774 28 C 7.551154 4.079740 1.348292 4.030517 4.538865 29 C 7.776374 3.621871 2.355048 4.944115 4.896594 30 C 6.845318 2.350009 3.612442 4.794244 4.378643 31 C 5.527334 1.360362 4.068115 3.680589 3.369008 32 H 8.296198 6.281350 5.958735 4.881466 3.124506 33 H 6.248527 2.768705 5.731862 4.669723 2.134022 34 H 4.164394 4.770948 5.738395 0.974357 3.441033 35 H 2.830868 2.320443 6.167410 3.359660 4.028254 36 H 2.443869 7.119963 10.617060 6.081381 6.872014 37 H 4.402265 8.692248 11.468678 6.694161 7.611921 38 H 6.754925 10.769015 12.823576 8.095371 9.169611 39 H 7.132904 9.696113 9.883261 5.815023 7.708322 40 H 4.943146 7.307741 8.041402 3.608366 5.765673 41 H 6.557024 4.514877 2.590457 2.250702 3.848356 42 H 8.807310 4.510143 2.597849 5.987915 5.854025 43 H 7.272924 2.562702 4.511985 5.762853 5.053522 44 H 3.718439 2.355455 6.374805 3.362131 2.057055 45 H 3.612862 3.924286 6.696785 2.600039 2.066141 46 H 4.259731 4.764340 5.511410 2.582703 5.226261 47 H 3.560428 4.511843 6.534326 3.917567 5.946420 48 H 4.659034 3.647958 4.816052 3.288029 5.186171 6 7 8 9 10 6 N 0.000000 7 N 2.276734 0.000000 8 N 4.867285 6.727069 0.000000 9 N 9.892861 12.128630 7.632013 0.000000 10 C 1.326772 1.359268 6.174488 10.968916 0.000000 11 C 2.214760 1.323406 5.803681 11.828109 2.083939 12 C 2.449612 3.602295 3.329249 9.998873 3.476164 13 C 3.202138 4.410961 2.983205 10.038189 4.214760 14 C 4.647910 5.826283 2.473941 10.050239 5.714297 15 C 5.692857 6.875364 3.148178 10.340762 6.713165 16 C 4.976709 6.489022 1.307293 8.893765 6.198405 17 C 6.473613 8.142350 2.311248 7.761471 7.740854 18 C 5.759198 7.666370 1.378998 6.862135 7.075539 19 C 8.955287 11.198507 6.480287 1.169317 10.084692 20 C 6.254282 8.352539 2.457982 5.398621 7.563313 21 C 7.305219 9.368717 3.740206 4.834811 8.580096 22 C 8.057729 10.203354 4.881333 3.514472 9.290249 23 C 7.897672 10.133201 5.088827 2.592958 9.095445 24 C 6.935856 9.202311 4.239281 3.514469 8.141913 25 C 6.053051 8.273743 2.855883 4.836040 7.328966 26 C 3.626125 4.128159 4.442661 11.398046 4.235684 27 C 3.936383 4.399056 5.219992 11.626146 4.350688 28 C 4.898630 4.788070 6.568466 12.957275 4.990984 29 C 5.528204 4.948132 7.231586 14.015151 5.496073 30 C 5.306679 4.695760 6.697388 13.835755 5.396967 31 C 4.413001 4.276982 5.364946 12.590556 4.791522 32 H 2.100551 2.149064 6.900033 10.998136 1.081517 33 H 3.241578 2.154129 6.142049 12.579067 3.146110 34 H 3.467986 5.390824 1.994189 8.218721 4.708505 35 H 5.078191 5.890005 3.324413 10.950767 6.018886 36 H 7.362987 9.005192 3.354872 7.717486 8.611522 37 H 7.721488 9.653332 4.089462 5.638372 8.981332 38 H 8.950511 11.052565 5.843787 3.496155 10.156735 39 H 7.094309 9.368649 4.875018 3.496525 8.229148 40 H 5.464572 7.668790 2.496362 5.650372 6.728432 41 H 3.850145 4.743372 4.979964 10.854238 4.378804 42 H 6.436436 5.619963 8.306140 15.029872 6.253084 43 H 6.086947 5.209286 7.450429 14.725453 6.091859 44 H 3.298951 3.921020 3.821382 10.730984 4.121329 45 H 2.633562 4.224957 2.735634 9.023635 3.836861 46 H 5.626900 7.057485 2.955271 9.604396 6.695605 47 H 6.660077 7.841841 3.453673 10.521323 7.714656 48 H 5.887921 6.772381 4.155681 11.298072 6.746759 11 12 13 14 15 11 C 0.000000 12 C 2.515513 0.000000 13 C 3.432248 1.551529 0.000000 14 C 4.707769 2.535411 1.563606 0.000000 15 C 5.860005 3.901989 2.550984 1.528049 0.000000 16 C 5.394274 2.909932 2.514479 1.500333 2.483877 17 C 7.096158 4.664828 4.789179 3.907833 4.700163 18 C 6.751938 4.299477 4.264920 3.664003 4.343525 19 C 10.825193 8.912946 8.946974 8.912620 9.234769 20 C 7.605600 5.291009 5.287227 4.924027 5.460198 21 C 8.635430 6.385655 6.562433 6.147006 6.741383 22 C 9.596982 7.463532 7.629695 7.343637 7.854092 23 C 9.654820 7.624191 7.649547 7.540579 7.912676 24 C 8.747839 6.736841 6.591115 6.586778 6.858738 25 C 7.686098 5.523374 5.325969 5.223445 5.555313 26 C 3.253833 2.522660 1.519475 2.531513 3.013397 27 C 3.904191 3.609047 2.533815 3.604378 3.643168 28 C 4.466152 4.744657 3.805813 4.753173 4.656804 29 C 4.516522 5.091458 4.348140 5.118988 5.137550 30 C 3.954771 4.385410 3.843155 4.429901 4.713009 31 C 3.279871 3.093457 2.554067 3.137710 3.689875 32 H 3.128075 4.465368 5.111518 6.634094 7.548734 33 H 1.081816 2.835625 3.698272 4.727989 5.894382 34 H 4.688367 2.642766 1.925471 2.489489 3.032892 35 H 4.658049 2.757507 2.164024 1.094451 2.151432 36 H 7.964379 5.605198 5.841235 4.944099 5.710598 37 H 8.834425 6.576049 6.872025 6.320056 7.014669 38 H 10.447397 8.349895 8.604837 8.278541 8.827476 39 H 9.031865 7.172828 6.918543 7.059591 7.207008 40 H 7.101608 4.989101 4.575390 4.590695 4.797763 41 H 4.395662 3.862904 2.732604 3.840574 3.757755 42 H 5.333199 6.139296 5.431606 6.169264 6.104328 43 H 4.448373 5.054480 4.690710 5.112702 5.450000 44 H 2.654280 1.091867 2.191256 2.683163 4.145452 45 H 3.292866 1.092528 2.170814 2.847787 4.224580 46 H 6.177507 4.193787 2.780931 2.165365 1.092574 47 H 6.760166 4.699350 3.506459 2.169774 1.092236 48 H 5.801393 4.238738 2.808421 2.170026 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.429495 0.000000 18 C 2.226715 1.375388 0.000000 19 C 7.733864 6.605819 5.692821 0.000000 20 C 3.590294 2.532486 1.463563 4.229304 0.000000 21 C 4.722762 3.010350 2.498892 3.714128 1.404340 22 C 5.977361 4.391544 3.769197 2.450739 2.425940 23 C 6.326315 5.207123 4.269182 1.423642 2.805663 24 C 5.537484 4.951802 3.761001 2.450557 2.426213 25 C 4.153826 3.776080 2.485128 3.715171 1.403694 26 C 3.852077 6.211629 5.752670 10.333204 6.776304 27 C 4.871356 7.233141 6.580981 10.624416 7.423178 28 C 6.122094 8.517884 7.931187 11.973655 8.804390 29 C 6.565398 8.951856 8.557127 12.992191 9.576791 30 C 5.853053 8.155503 7.944537 12.764175 9.092233 31 C 4.509516 6.790766 6.584177 11.500165 7.751293 32 H 7.065581 8.524394 7.759056 10.196234 8.082510 33 H 5.513305 7.234536 7.076194 11.539195 8.079287 34 H 2.487053 4.247749 3.239870 7.154034 3.849627 35 H 2.115852 4.250015 4.327378 9.799269 5.695657 36 H 3.488304 1.080461 2.219090 6.601880 2.938318 37 H 4.833248 2.705017 2.726154 4.579856 2.163723 38 H 6.866959 5.048351 4.643243 2.673724 3.409280 39 H 6.178397 5.896286 4.631373 2.673814 3.409636 40 H 3.771385 4.056180 2.687097 4.590046 2.152374 41 H 4.901682 7.161083 6.329104 9.895934 6.989349 42 H 7.629420 10.017931 9.635223 14.021147 10.651121 43 H 6.494468 8.698630 8.632296 13.636215 9.851421 44 H 3.083115 4.700123 4.653335 9.621241 5.806055 45 H 2.639534 3.937625 3.487519 7.935395 4.364792 46 H 2.766528 4.824452 4.179634 8.535847 5.058958 47 H 2.708713 4.544155 4.408957 9.407537 5.573070 48 H 3.437538 5.731022 5.397929 10.208793 6.506015 21 22 23 24 25 21 C 0.000000 22 C 1.383416 0.000000 23 C 2.413008 1.404608 0.000000 24 C 2.789015 2.428009 1.403297 0.000000 25 C 2.414993 2.789296 2.413218 1.384809 0.000000 26 C 8.071669 9.120296 9.071444 7.943942 6.721187 27 C 8.778725 9.700664 9.456728 8.215353 7.112463 28 C 10.159849 11.086686 10.825894 9.567104 8.484869 29 C 10.890916 11.915326 11.783411 10.583934 9.423473 30 C 10.337912 11.456719 11.485195 10.382582 9.139119 31 C 8.974948 10.113159 10.196168 9.142028 7.869962 32 H 9.064067 9.640567 9.325335 8.371520 7.709209 33 H 9.086544 10.143196 10.310674 9.438399 8.296642 34 H 5.210982 6.095275 5.911262 4.754553 3.560891 35 H 6.809582 8.078077 8.403906 7.535792 6.158893 36 H 2.898573 4.227060 5.275256 5.303008 4.311702 37 H 1.085399 2.131244 3.391077 3.874313 3.404044 38 H 2.146051 1.084677 2.159589 3.410328 3.873957 39 H 3.873825 3.410596 2.158399 1.084821 2.147432 40 H 3.397128 3.873803 3.396854 2.142171 1.084531 41 H 8.366158 9.175384 8.798162 7.500971 6.496974 42 H 11.970603 12.986635 12.829733 11.611541 10.470672 43 H 11.045988 12.215612 12.329803 11.277365 10.003569 44 H 6.795710 7.970307 8.292281 7.507134 6.248534 45 H 5.388558 6.441578 6.647755 5.850864 4.670272 46 H 6.402085 7.385840 7.276634 6.131279 4.909474 47 H 6.747882 7.899962 8.072572 7.125616 5.825718 48 H 7.806349 8.904561 8.909851 7.800479 6.524843 26 27 28 29 30 26 C 0.000000 27 C 1.395724 0.000000 28 C 2.408109 1.386642 0.000000 29 C 2.828786 2.432220 1.386531 0.000000 30 C 2.446404 2.789462 2.382329 1.390954 0.000000 31 C 1.395217 2.379468 2.719856 2.394130 1.385132 32 H 5.120587 5.019333 5.576756 6.185707 6.260404 33 H 3.353531 4.196063 4.599790 4.334325 3.508377 34 H 3.189741 3.605488 4.991465 5.875089 5.631689 35 H 2.730004 3.991147 4.939912 5.003336 4.067276 36 H 7.256051 8.303809 9.581434 9.978915 9.133018 37 H 8.383383 9.226815 10.589594 11.205355 10.530223 38 H 10.108700 10.735039 12.121661 12.918314 12.412064 39 H 8.161143 8.250206 9.554826 10.666809 10.605634 40 H 5.879410 6.152293 7.508303 8.502529 8.313660 41 H 2.149225 1.082556 2.147795 3.406716 3.871889 42 H 3.912294 3.407970 2.148893 1.083719 2.164072 43 H 3.413151 3.872856 3.380124 2.164215 1.083957 44 H 2.887135 4.169968 5.143215 5.207991 4.246320 45 H 3.452279 4.429327 5.663346 6.124999 5.460409 46 H 3.367811 3.677923 4.787904 5.529570 5.330775 47 H 4.011855 4.693566 5.619692 5.981112 5.465298 48 H 2.673218 3.129435 3.896879 4.277527 3.953409 31 32 33 34 35 31 C 0.000000 32 H 5.752795 0.000000 33 H 2.929631 4.162114 0.000000 34 H 4.428834 5.347351 5.240946 0.000000 35 H 2.810020 7.018344 4.429147 3.501425 0.000000 36 H 7.772098 9.377241 8.072005 5.288680 5.190549 37 H 9.149913 9.540875 9.180688 5.762484 6.831056 38 H 11.054497 10.494342 10.970041 7.133027 8.951820 39 H 9.437157 8.346307 9.793695 5.009359 8.069820 40 H 7.099779 7.117088 7.731556 2.711886 5.607603 41 H 3.369007 4.892864 4.889256 3.169178 4.475535 42 H 3.388228 6.857892 5.099824 6.929006 6.007671 43 H 2.136732 6.976991 3.773365 6.552539 4.550473 44 H 2.965994 5.171530 2.555435 3.554861 2.461765 45 H 4.145838 4.708002 3.724613 2.418705 3.246276 46 H 4.339494 7.419004 6.389630 2.588244 3.061221 47 H 4.487475 8.573522 6.704373 3.864806 2.511555 48 H 3.170108 7.581807 5.754936 3.681083 2.477463 36 37 38 39 40 36 H 0.000000 37 H 2.232850 0.000000 38 H 4.673005 2.455252 0.000000 39 H 6.325870 4.959101 4.305824 0.000000 40 H 4.797351 4.301047 4.958472 2.472305 0.000000 41 H 8.237411 8.925543 10.233168 7.430589 5.484934 42 H 11.040234 12.287870 13.994085 11.656404 9.531645 43 H 9.621996 11.152960 13.137153 11.555011 9.225077 44 H 5.558585 6.818482 8.790667 8.036915 5.804432 45 H 4.833108 5.590438 7.304899 6.364975 4.283039 46 H 5.848473 6.832159 8.404208 6.367346 4.052139 47 H 5.452385 6.920678 8.817287 7.555691 5.195744 48 H 6.739018 8.085597 9.890527 8.068581 5.695319 41 42 43 44 45 41 H 0.000000 42 H 4.291060 0.000000 43 H 4.955372 2.522597 0.000000 44 H 4.632695 6.216901 4.706726 0.000000 45 H 4.471799 7.182352 6.132996 1.771046 0.000000 46 H 3.472334 6.490594 6.183560 4.677974 4.365850 47 H 4.830793 6.897238 6.074189 4.788766 4.920973 48 H 3.436749 5.177403 4.689513 4.427347 4.789208 46 47 48 46 H 0.000000 47 H 1.773050 0.000000 48 H 1.772102 1.770319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417537 0.0697034 0.0646253 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9327111948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.001065 -0.000774 0.000822 Rot= 1.000000 0.000028 0.000016 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2910 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2020 90. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952777 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000008985 -0.000018992 0.000000256 2 9 -0.000027156 0.000012211 0.000023280 3 9 -0.000033546 0.000014521 0.000017999 4 8 0.000017655 0.000004965 -0.000038688 5 7 0.000005601 -0.000058457 0.000032966 6 7 -0.000034852 -0.000003543 -0.000057204 7 7 0.000010704 -0.000050326 -0.000063586 8 7 0.000013511 -0.000038288 0.000031152 9 7 0.000011869 -0.000009096 0.000031509 10 6 0.000033379 0.000042813 0.000075969 11 6 -0.000009083 0.000062517 0.000004612 12 6 -0.000012006 0.000080205 0.000028578 13 6 -0.000014606 -0.000013962 -0.000030611 14 6 -0.000024257 -0.000037280 -0.000013910 15 6 0.000000141 0.000001754 0.000004572 16 6 -0.000041363 0.000032532 -0.000018250 17 6 0.000018784 0.000010212 0.000015925 18 6 -0.000010100 -0.000001455 -0.000009130 19 6 0.000000104 0.000005233 -0.000059850 20 6 -0.000000330 -0.000000024 0.000006410 21 6 -0.000004828 -0.000000510 0.000003865 22 6 -0.000001999 -0.000000187 0.000012084 23 6 -0.000006878 0.000000779 0.000017577 24 6 0.000023366 -0.000010211 -0.000002110 25 6 -0.000000904 0.000004995 -0.000001011 26 6 0.000013889 0.000010386 0.000032516 27 6 -0.000002859 0.000005764 -0.000012171 28 6 0.000056043 -0.000036001 -0.000021364 29 6 -0.000044255 0.000008764 0.000032015 30 6 -0.000012895 0.000015043 -0.000023258 31 6 0.000054164 -0.000017279 -0.000023175 32 1 0.000000761 0.000000202 -0.000003962 33 1 -0.000011356 -0.000023760 0.000017220 34 1 -0.000005056 0.000017615 0.000009567 35 1 0.000008500 -0.000010312 0.000006485 36 1 -0.000003364 0.000003387 -0.000003914 37 1 0.000005997 -0.000001954 -0.000001670 38 1 0.000004051 0.000000425 -0.000005483 39 1 -0.000003163 0.000000010 -0.000001439 40 1 0.000001835 -0.000003266 0.000004086 41 1 -0.000000593 -0.000006796 0.000001876 42 1 0.000000815 -0.000002197 -0.000005295 43 1 0.000002796 -0.000001158 -0.000000137 44 1 0.000017772 0.000004621 -0.000007021 45 1 0.000004177 -0.000011513 -0.000015493 46 1 -0.000001149 0.000001209 -0.000000235 47 1 -0.000001801 0.000006990 0.000002545 48 1 -0.000006497 0.000009414 0.000005906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080205 RMS 0.000022760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056555 RMS 0.000012611 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 DE= -7.15D-07 DEPred=-9.72D-07 R= 7.36D-01 Trust test= 7.36D-01 RLast= 9.40D-03 DXMaxT set to 1.14D-01 ITU= 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00301 0.00377 0.00727 0.00762 Eigenvalues --- 0.00932 0.01138 0.01242 0.01549 0.01641 Eigenvalues --- 0.01777 0.01819 0.01856 0.02022 0.02047 Eigenvalues --- 0.02120 0.02130 0.02138 0.02157 0.02172 Eigenvalues --- 0.02176 0.02186 0.02208 0.02213 0.02219 Eigenvalues --- 0.02230 0.02235 0.02248 0.02255 0.02258 Eigenvalues --- 0.02342 0.02425 0.02545 0.02821 0.03648 Eigenvalues --- 0.04358 0.04595 0.05044 0.05388 0.05564 Eigenvalues --- 0.05604 0.05647 0.05899 0.06571 0.06707 Eigenvalues --- 0.07080 0.08083 0.08690 0.09635 0.12644 Eigenvalues --- 0.15032 0.15643 0.15955 0.15987 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16004 Eigenvalues --- 0.16008 0.16023 0.16121 0.16334 0.16725 Eigenvalues --- 0.18836 0.19071 0.20905 0.22033 0.22246 Eigenvalues --- 0.22619 0.22911 0.23295 0.23474 0.23748 Eigenvalues --- 0.23822 0.24469 0.24642 0.24931 0.24981 Eigenvalues --- 0.25010 0.25071 0.25210 0.26045 0.26115 Eigenvalues --- 0.28804 0.29389 0.29713 0.30042 0.30604 Eigenvalues --- 0.32320 0.33294 0.34243 0.34464 0.34508 Eigenvalues --- 0.34551 0.34663 0.34710 0.35130 0.35227 Eigenvalues --- 0.35392 0.35412 0.35441 0.35484 0.35528 Eigenvalues --- 0.35717 0.35855 0.35954 0.36343 0.36765 Eigenvalues --- 0.38465 0.39375 0.41434 0.41735 0.42284 Eigenvalues --- 0.42909 0.43779 0.44798 0.45178 0.45665 Eigenvalues --- 0.46535 0.46710 0.46889 0.47171 0.47560 Eigenvalues --- 0.47748 0.48002 0.48786 0.49665 0.51289 Eigenvalues --- 0.52449 0.53162 0.53532 0.55602 0.58710 Eigenvalues --- 0.62995 0.65988 1.22031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 RFO step: Lambda=-3.39597891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02274 0.04436 -0.10363 -0.02713 0.06369 RFO-DIIS coefs: -0.00002 Iteration 1 RMS(Cart)= 0.00095427 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29241 -0.00001 0.00004 -0.00004 0.00000 3.29241 R2 3.23572 -0.00000 -0.00003 0.00002 -0.00001 3.23571 R3 2.57071 0.00004 -0.00001 0.00006 0.00005 2.57076 R4 2.54790 -0.00004 -0.00002 -0.00005 -0.00007 2.54784 R5 2.66551 -0.00001 0.00002 -0.00003 -0.00001 2.66550 R6 1.84127 0.00000 -0.00001 0.00002 0.00000 1.84127 R7 2.56793 -0.00002 0.00002 -0.00006 -0.00004 2.56789 R8 2.54948 0.00001 -0.00002 0.00002 0.00000 2.54948 R9 2.73297 -0.00003 0.00007 -0.00015 -0.00007 2.73289 R10 2.50724 0.00001 -0.00000 0.00001 0.00001 2.50725 R11 2.56864 0.00001 0.00002 0.00002 0.00004 2.56869 R12 2.50087 0.00001 0.00004 -0.00002 0.00003 2.50090 R13 2.47043 0.00005 0.00002 0.00006 0.00008 2.47050 R14 2.60593 0.00001 0.00001 0.00000 0.00001 2.60594 R15 2.20969 0.00003 0.00002 0.00001 0.00003 2.20972 R16 2.04377 0.00000 0.00000 -0.00001 -0.00000 2.04377 R17 2.04434 -0.00000 -0.00001 0.00000 -0.00001 2.04432 R18 2.93196 0.00004 0.00017 -0.00004 0.00013 2.93209 R19 2.06333 -0.00001 -0.00003 -0.00003 -0.00006 2.06327 R20 2.06458 -0.00001 -0.00003 0.00001 -0.00002 2.06456 R21 2.95479 0.00006 -0.00000 0.00013 0.00012 2.95491 R22 2.87139 -0.00002 0.00007 -0.00011 -0.00004 2.87135 R23 2.88759 -0.00002 -0.00000 -0.00006 -0.00006 2.88753 R24 2.83522 0.00003 0.00001 0.00004 0.00005 2.83527 R25 2.06821 -0.00001 -0.00004 0.00001 -0.00003 2.06818 R26 2.06466 -0.00000 -0.00000 0.00001 0.00001 2.06467 R27 2.06403 -0.00000 -0.00002 0.00001 -0.00001 2.06402 R28 2.06556 -0.00000 0.00001 -0.00002 -0.00001 2.06554 R29 2.59911 -0.00001 -0.00000 -0.00001 -0.00001 2.59909 R30 2.04177 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76573 0.00002 -0.00000 0.00005 0.00005 2.76578 R32 2.69029 -0.00001 -0.00005 0.00002 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0.00384 D116 3.14093 0.00000 -0.00001 0.00007 0.00006 3.14098 D117 -0.00392 -0.00000 0.00002 -0.00008 -0.00006 -0.00398 D118 3.13249 -0.00000 -0.00004 0.00004 -0.00000 3.13249 D119 -3.14101 -0.00000 0.00001 -0.00008 -0.00007 -3.14108 D120 -0.00460 -0.00000 -0.00005 0.00005 -0.00000 -0.00461 D121 3.11483 0.00000 -0.00023 0.00039 0.00016 3.11499 D122 -0.00087 -0.00000 0.00002 -0.00002 0.00000 -0.00087 D123 -0.02169 0.00000 -0.00017 0.00027 0.00010 -0.02159 D124 -3.13740 -0.00000 0.00008 -0.00014 -0.00005 -3.13745 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004698 0.000006 NO RMS Displacement 0.000954 0.000004 NO Predicted change in Energy=-1.695579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890594 8.119930 6.738349 2 9 0 -1.791959 10.951041 2.998716 3 9 0 2.392596 9.331924 -0.055909 4 8 0 1.183060 8.320998 4.471630 5 7 0 1.088377 11.290591 4.951639 6 7 0 2.381287 11.058086 5.299271 7 7 0 2.201356 12.985021 4.100144 8 7 0 -0.465133 7.306582 6.529245 9 7 0 3.550038 3.958746 12.089859 10 6 0 2.996125 12.105697 4.765579 11 6 0 1.007130 12.430953 4.235321 12 6 0 0.044795 10.326382 5.221247 13 6 0 0.056045 9.133693 4.228866 14 6 0 -1.259584 8.308501 4.411210 15 6 0 -1.276173 7.085619 3.495176 16 6 0 -1.414704 7.886075 5.842495 17 6 0 -2.156612 7.389635 8.102089 18 6 0 -0.862277 7.020883 7.818549 19 6 0 2.797383 4.481061 11.363197 20 6 0 0.073322 6.371356 8.737711 21 6 0 -0.235781 6.211526 10.098268 22 6 0 0.650375 5.592418 10.961571 23 6 0 1.880719 5.116881 10.478798 24 6 0 2.202598 5.273529 9.121924 25 6 0 1.306524 5.893531 8.267310 26 6 0 0.173383 9.633877 2.798904 27 6 0 1.244994 9.244024 1.994075 28 6 0 1.346821 9.726474 0.698069 29 6 0 0.417120 10.597294 0.150463 30 6 0 -0.652445 10.998562 0.943996 31 6 0 -0.751844 10.514816 2.238106 32 1 0 4.063917 12.240663 4.871787 33 1 0 0.067737 12.812296 3.857921 34 1 0 1.016820 7.871125 5.319775 35 1 0 -2.099781 8.960818 4.153646 36 1 0 -2.713111 7.260440 9.019150 37 1 0 -1.176280 6.584526 10.491206 38 1 0 0.401975 5.476612 12.011043 39 1 0 3.152171 4.906312 8.747381 40 1 0 1.553487 6.009153 7.217627 41 1 0 1.993447 8.567654 2.386871 42 1 0 0.531637 10.952993 -0.866801 43 1 0 -1.405907 11.684158 0.573588 44 1 0 -0.909135 10.855922 5.179859 45 1 0 0.184727 9.948664 6.236798 46 1 0 -0.416326 6.444222 3.702531 47 1 0 -2.187530 6.502771 3.645788 48 1 0 -1.234149 7.388974 2.445918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817368 0.000000 3 F 8.691546 5.427962 0.000000 4 O 4.666166 4.235249 4.794117 0.000000 5 N 5.392368 3.496504 5.532893 3.009627 0.000000 6 N 6.204550 4.766549 5.626520 3.100385 1.358868 7 N 7.520451 4.614844 5.536648 4.788323 2.198831 8 N 2.566734 5.244729 7.458745 2.824776 4.557912 9 N 9.350714 12.652193 13.331557 9.092263 10.524728 10 C 7.377779 5.232665 5.595070 4.206846 2.082911 11 C 6.327901 3.399152 5.471577 4.120500 1.349125 12 C 3.973228 2.950171 5.860844 2.424693 1.446185 13 C 4.000987 2.868996 4.884472 1.410521 2.498064 14 C 2.848040 3.043284 5.860117 2.443423 3.833777 15 C 3.767536 3.931157 5.578168 2.920180 5.039263 16 C 1.742267 4.198025 7.167789 2.969311 4.318538 17 C 1.712264 6.233859 9.540477 5.020067 5.972666 18 C 2.547314 6.288183 8.828488 4.132260 5.500421 19 C 8.184356 11.527673 12.413328 8.052631 9.507811 20 C 3.979919 7.575542 9.564086 4.819966 6.289956 21 C 4.688187 8.676885 10.943151 6.174305 7.351060 22 C 6.063200 9.903883 11.764528 7.060329 8.293389 23 C 6.765700 10.172394 11.358198 6.843914 8.324181 24 C 6.302701 9.256582 10.036897 5.652590 7.405255 25 C 4.991030 7.933289 9.070726 4.507220 6.337943 26 C 5.215287 2.374324 3.628504 2.353956 2.866388 27 C 6.393341 3.625782 2.350989 2.644634 3.600021 28 C 7.551268 4.079765 1.348257 4.030129 4.539396 29 C 7.776795 3.621838 2.355049 4.943751 4.897197 30 C 6.846193 2.350026 3.612446 4.794020 4.379149 31 C 5.528283 1.360389 4.068076 3.680396 3.369199 32 H 8.296368 6.281943 5.961231 4.880905 3.124557 33 H 6.250350 2.767846 5.730273 4.668226 2.133895 34 H 4.164389 4.770999 5.738003 0.974358 3.439970 35 H 2.830754 2.321552 6.167619 3.359692 4.028522 36 H 2.443825 7.121424 10.616779 6.081519 6.872996 37 H 4.402304 8.693844 11.468510 6.694559 7.613312 38 H 6.754957 10.770550 12.823312 8.095887 9.171079 39 H 7.132922 9.696923 9.882354 5.815457 7.708822 40 H 4.943172 7.308452 8.040475 3.608648 5.765814 41 H 6.556651 4.514885 2.590484 2.250285 3.848581 42 H 8.807736 4.510136 2.597803 5.987537 5.854757 43 H 7.274083 2.562760 4.511972 5.762665 5.054075 44 H 3.720312 2.354954 6.374737 3.362247 2.056958 45 H 3.612952 3.923929 6.697255 2.600343 2.066152 46 H 4.259834 4.764361 5.509514 2.582990 5.226059 47 H 3.559976 4.512458 6.533317 3.917760 5.946430 48 H 4.658655 3.647610 4.815338 3.288629 5.186076 6 7 8 9 10 6 N 0.000000 7 N 2.276699 0.000000 8 N 4.867106 6.727210 0.000000 9 N 9.893366 12.129638 7.632171 0.000000 10 C 1.326779 1.359291 6.174328 10.969262 0.000000 11 C 2.214737 1.323419 5.804207 11.829558 2.084002 12 C 2.449627 3.602220 3.330177 10.000567 3.476196 13 C 3.202469 4.410403 2.983572 10.039087 4.214848 14 C 4.648098 5.826209 2.474079 10.050596 5.714485 15 C 5.693178 6.874747 3.148363 10.341094 6.713244 16 C 4.976575 6.489293 1.307334 8.893938 6.198417 17 C 6.473472 8.143451 2.311241 7.761389 7.741075 18 C 5.759034 7.667028 1.379005 6.862164 7.075537 19 C 8.955534 11.199309 6.480330 1.169333 10.084797 20 C 6.254199 8.353210 2.458028 5.398624 7.563285 21 C 7.305379 9.370024 3.740277 4.834654 8.580445 22 C 8.057992 10.204671 4.881417 3.514251 9.290623 23 C 7.897847 10.133985 5.088888 2.592956 9.095524 24 C 6.935828 9.202466 4.239349 3.514667 8.141619 25 C 6.052851 8.273767 2.855932 4.836179 7.328566 26 C 3.626988 4.127476 4.442910 11.398717 4.236221 27 C 3.937805 4.398319 5.219769 11.626360 4.351651 28 C 4.900446 4.787742 6.568231 12.957381 4.992549 29 C 5.529965 4.948204 7.231598 14.015516 5.497804 30 C 5.308059 4.695899 6.697821 13.836551 5.398361 31 C 4.413885 4.276738 5.365523 12.591476 4.792316 32 H 2.100589 2.149101 6.899610 10.997944 1.081516 33 H 3.241489 2.154260 6.142703 12.580801 3.146201 34 H 3.466830 5.389115 1.994419 8.219364 4.707057 35 H 5.078480 5.890403 3.324461 10.951012 6.019384 36 H 7.362914 9.006632 3.354872 7.717349 8.611896 37 H 7.721736 9.655073 4.089527 5.638129 8.981932 38 H 8.950889 11.054243 5.843867 3.495773 10.157319 39 H 7.094227 9.368372 4.875071 3.496904 8.228624 40 H 5.464162 7.668191 2.496401 5.650578 6.727673 41 H 3.851590 4.742537 4.979375 10.854168 4.379653 42 H 6.438377 5.620289 8.306104 15.030146 6.255089 43 H 6.088258 5.209720 7.451045 14.726434 6.093305 44 H 3.298789 3.920970 3.823061 10.733283 4.121240 45 H 2.633372 4.225109 2.736501 9.025672 3.836826 46 H 5.627074 7.056373 2.955733 9.605046 6.695311 47 H 6.660255 7.841449 3.453562 10.521126 7.714725 48 H 5.888582 6.771625 4.155927 11.298695 6.747113 11 12 13 14 15 11 C 0.000000 12 C 2.515424 0.000000 13 C 3.431695 1.551597 0.000000 14 C 4.707817 2.535628 1.563672 0.000000 15 C 5.859513 3.902157 2.551022 1.528016 0.000000 16 C 5.394832 2.910530 2.514648 1.500362 2.483914 17 C 7.097609 4.665825 4.789514 3.907885 4.700132 18 C 6.753004 4.300591 4.265338 3.664120 4.343623 19 C 10.826468 8.914486 8.947659 8.912823 9.234898 20 C 7.606722 5.292311 5.287767 4.924203 5.460355 21 C 8.637143 6.387182 6.563086 6.147203 6.741460 22 C 9.598712 7.465150 7.630411 7.343861 7.854190 23 C 9.656076 7.625704 7.650220 7.540793 7.912830 24 C 8.748529 6.738154 6.591705 6.587002 6.858996 25 C 7.686642 5.524548 5.326479 5.223648 5.555597 26 C 3.253008 2.522666 1.519455 2.531708 3.013243 27 C 3.903368 3.609240 2.533785 3.604255 3.642568 28 C 4.465619 4.744924 3.805788 4.753042 4.655966 29 C 4.516247 5.091647 4.348089 5.118972 5.136751 30 C 3.954587 4.385527 3.843184 4.430194 4.712609 31 C 3.279396 3.093424 2.554077 3.138153 3.689789 32 H 3.128138 4.465416 5.111717 6.634282 7.548914 33 H 1.081810 2.835304 3.697277 4.727798 5.893429 34 H 4.687021 2.642504 1.925422 2.489740 3.033810 35 H 4.658477 2.757489 2.164054 1.094435 2.151345 36 H 7.966142 5.606257 5.841586 4.944117 5.710486 37 H 8.836520 6.577612 6.872684 6.320236 7.014664 38 H 10.449446 8.351597 8.605590 8.278758 8.827518 39 H 9.032171 7.174021 6.919085 7.059806 7.207307 40 H 7.101561 4.990005 4.575781 4.590898 4.798166 41 H 4.394846 3.863167 2.732558 3.840224 3.757018 42 H 5.333115 6.139543 5.431562 6.169215 6.103409 43 H 4.448454 5.054584 4.690760 5.113101 5.449685 44 H 2.654232 1.091837 2.191354 2.683839 4.145848 45 H 3.293025 1.092518 2.170836 2.847621 4.224660 46 H 6.176653 4.194079 2.780902 2.165374 1.092577 47 H 6.759937 4.699505 3.506473 2.169704 1.092230 48 H 5.800591 4.238693 2.808478 2.169919 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429535 0.000000 18 C 2.226774 1.375382 0.000000 19 C 7.733948 6.605808 5.692832 0.000000 20 C 3.590385 2.532491 1.463587 4.229291 0.000000 21 C 4.722878 3.010359 2.498934 3.714113 1.404352 22 C 5.977487 4.391561 3.769246 2.450727 2.425962 23 C 6.326417 5.207129 4.269212 1.423623 2.805669 24 C 5.537592 4.951836 3.761049 2.450526 2.426245 25 C 4.153918 3.776100 2.485157 3.715138 1.403703 26 C 3.852309 6.212026 5.753014 10.333634 6.776686 27 C 4.871177 7.233085 6.580840 10.624320 7.423050 28 C 6.121945 8.517885 7.931051 11.973447 8.804229 29 C 6.565480 8.952180 8.557285 12.992281 9.576929 30 C 5.853539 8.156296 7.945152 12.764752 9.092841 31 C 4.510132 6.791644 6.584916 11.500891 7.752033 32 H 7.065409 8.524219 7.758666 10.195780 8.082016 33 H 5.513966 7.236431 7.077567 11.540780 8.080722 34 H 2.487121 4.247796 3.240029 7.154431 3.849906 35 H 2.115802 4.249947 4.327388 9.799391 5.695730 36 H 3.488326 1.080456 2.219103 6.601898 2.938347 37 H 4.833362 2.705020 2.726188 4.579840 2.163722 38 H 6.867082 5.048361 4.643286 2.673725 3.409294 39 H 6.178487 5.896310 4.631407 2.673800 3.409658 40 H 3.771469 4.056209 2.687121 4.590000 2.152379 41 H 4.901161 7.160616 6.328569 9.895503 6.988832 42 H 7.629475 10.018243 9.635341 14.021140 10.651202 43 H 6.495144 8.699701 8.633141 13.637005 9.852252 44 H 3.084587 4.702209 4.655363 9.623450 5.808172 45 H 2.639683 3.938249 3.488561 7.937293 4.366246 46 H 2.766793 4.824780 4.180074 8.536259 5.059456 47 H 2.708563 4.543797 4.408704 9.407182 5.572827 48 H 3.437506 5.730899 5.398050 10.209166 6.506280 21 22 23 24 25 21 C 0.000000 22 C 1.383423 0.000000 23 C 2.413011 1.404618 0.000000 24 C 2.789046 2.428042 1.403300 0.000000 25 C 2.415002 2.789309 2.413206 1.384817 0.000000 26 C 8.072212 9.120858 9.071880 7.944239 6.721433 27 C 8.778763 9.700711 9.456637 8.215113 7.112177 28 C 10.159883 11.086701 10.825712 9.566734 8.484485 29 C 10.891284 11.915673 11.783529 10.583833 9.423356 30 C 10.338763 11.457554 11.485797 10.382957 9.139465 31 C 8.975900 10.114103 10.196916 9.142580 7.870480 32 H 9.063884 9.640379 9.324870 8.370731 7.708364 33 H 9.088686 10.145341 10.312241 9.439299 8.297385 34 H 5.211264 6.095626 5.911657 4.754988 3.561287 35 H 6.809672 8.078201 8.404034 7.535938 6.159009 36 H 2.898600 4.227096 5.275290 5.303073 4.311748 37 H 1.085389 2.131241 3.391073 3.874334 3.404043 38 H 2.146052 1.084668 2.159598 3.410351 3.873960 39 H 3.873848 3.410625 2.158410 1.084813 2.147437 40 H 3.397135 3.873810 3.396832 2.142157 1.084524 41 H 8.365789 9.175040 8.797716 7.500396 6.496334 42 H 11.970931 12.986927 12.829764 11.611334 10.470463 43 H 11.047100 12.216701 12.330620 11.277922 10.004098 44 H 6.798130 7.972750 8.294494 7.509053 6.250346 45 H 5.390174 6.443383 6.649592 5.852576 4.671778 46 H 6.402514 7.386277 7.277090 6.131811 4.910058 47 H 6.747491 7.899565 8.072259 7.125471 5.825637 48 H 7.806509 8.904796 8.910217 7.800987 6.525333 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408119 1.386635 0.000000 29 C 2.828749 2.432205 1.386559 0.000000 30 C 2.446435 2.789506 2.382384 1.390928 0.000000 31 C 1.395204 2.379459 2.719852 2.394062 1.385139 32 H 5.121370 5.020697 5.578860 6.187948 6.262143 33 H 3.351868 4.194332 4.598154 4.332845 3.507029 34 H 3.189588 3.605163 4.991131 5.874813 5.631585 35 H 2.730496 3.991425 4.940274 5.003830 4.068050 36 H 7.256481 8.303788 9.581480 9.979306 9.133894 37 H 8.384011 9.226958 10.589779 11.205901 10.531256 38 H 10.109333 10.735163 12.121775 12.918784 12.413028 39 H 8.161338 8.249862 9.554302 10.666527 10.605821 40 H 5.879491 6.151833 7.507717 8.502186 8.313771 41 H 2.149241 1.082566 2.147799 3.406725 3.871944 42 H 3.912264 3.407942 2.148882 1.083726 2.164050 43 H 3.413186 3.872894 3.380168 2.164193 1.083950 44 H 2.886899 4.169857 5.143096 5.207751 4.246030 45 H 3.452294 4.429603 5.663687 6.125211 5.460485 46 H 3.367225 3.676643 4.786299 5.528095 5.329849 47 H 4.011851 4.693064 5.618981 5.980520 5.465190 48 H 2.673077 3.129142 3.896190 4.276579 3.952630 31 32 33 34 35 31 C 0.000000 32 H 5.753814 0.000000 33 H 2.928127 4.162229 0.000000 34 H 4.428765 5.345873 5.239555 0.000000 35 H 2.810896 7.018852 4.429387 3.501498 0.000000 36 H 7.773036 9.377172 8.074311 5.288733 5.190433 37 H 9.151010 9.540934 9.183309 5.762701 6.831127 38 H 11.055546 10.494340 10.972573 7.133358 8.951936 39 H 9.437549 8.345311 9.794138 5.009823 8.069971 40 H 7.100083 7.115963 7.731612 2.712341 5.607733 41 H 3.369005 4.894144 4.887672 3.168735 4.475555 42 H 3.388181 6.860503 5.098550 6.928712 6.008162 43 H 2.136768 6.978767 3.772421 6.552489 4.551357 44 H 2.965637 5.171428 2.555229 3.554981 2.462147 45 H 4.145749 4.707933 3.724665 2.418569 3.245665 46 H 4.338992 7.418792 6.388335 2.589486 3.061173 47 H 4.487680 8.573627 6.703829 3.865551 2.511496 48 H 3.169653 7.582430 5.753354 3.682171 2.477165 36 37 38 39 40 36 H 0.000000 37 H 2.232859 0.000000 38 H 4.673032 2.455253 0.000000 39 H 6.325924 4.959115 4.305846 0.000000 40 H 4.797402 4.301047 4.958469 2.472286 0.000000 41 H 8.236967 8.925257 10.232888 7.429950 5.484130 42 H 11.040624 12.288402 13.994515 11.655988 9.531197 43 H 9.623179 11.154287 13.138395 11.555352 9.225342 44 H 5.560753 6.821041 8.793239 8.038612 5.805874 45 H 4.833787 5.591937 7.306733 6.366637 4.284306 46 H 5.848750 6.832519 8.404597 6.367877 4.052819 47 H 5.451909 6.920192 8.816804 7.555617 5.195854 48 H 6.738785 8.085613 9.890685 8.069192 5.695966 41 42 43 44 45 41 H 0.000000 42 H 4.291051 0.000000 43 H 4.955421 2.522578 0.000000 44 H 4.632703 6.216699 4.706430 0.000000 45 H 4.472202 7.182628 6.133025 1.771093 0.000000 46 H 3.470869 6.488948 6.182757 4.678510 4.366336 47 H 4.830030 6.896507 6.074217 4.789320 4.920885 48 H 3.436590 5.176326 4.688681 4.427166 4.789154 46 47 48 46 H 0.000000 47 H 1.773080 0.000000 48 H 1.772136 1.770304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417368 0.0696963 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 3124.8597488953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000847 -0.000098 0.000082 Rot= 1.000000 0.000000 -0.000014 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2429. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 937 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2591 2474. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952792 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000006323 -0.000001265 0.000002030 2 9 -0.000020378 -0.000000798 0.000014817 3 9 -0.000017576 0.000008946 0.000007193 4 8 0.000002399 -0.000005086 0.000021826 5 7 0.000031789 -0.000021445 0.000055636 6 7 -0.000016141 -0.000009566 -0.000015666 7 7 -0.000014196 0.000007835 0.000017745 8 7 0.000007406 -0.000006111 0.000006884 9 7 0.000001880 0.000001456 -0.000008253 10 6 -0.000009889 -0.000000805 -0.000007570 11 6 0.000023027 0.000022297 -0.000034960 12 6 -0.000005495 0.000028207 0.000004346 13 6 -0.000000628 0.000003502 -0.000018157 14 6 0.000006641 -0.000001096 0.000000530 15 6 0.000000199 0.000000822 0.000001813 16 6 -0.000010358 0.000003056 0.000002136 17 6 0.000005204 -0.000000832 0.000006147 18 6 0.000000184 0.000000134 -0.000011089 19 6 0.000002961 -0.000006281 0.000010042 20 6 0.000003064 -0.000000870 0.000002102 21 6 0.000005298 -0.000002873 -0.000004421 22 6 0.000001360 0.000001171 -0.000004905 23 6 0.000005259 0.000000339 -0.000005750 24 6 -0.000002350 0.000001062 0.000000137 25 6 -0.000003401 0.000001847 0.000000229 26 6 -0.000012413 -0.000000903 0.000002354 27 6 -0.000002136 -0.000007021 -0.000011144 28 6 0.000017138 -0.000012731 -0.000008881 29 6 -0.000010228 0.000002994 0.000007827 30 6 -0.000007773 0.000005554 -0.000004473 31 6 0.000022017 -0.000013708 -0.000012543 32 1 -0.000001532 -0.000000812 -0.000004054 33 1 -0.000000271 -0.000007127 -0.000000695 34 1 0.000002127 -0.000000587 -0.000000697 35 1 -0.000002574 0.000010021 -0.000003667 36 1 -0.000001770 0.000003938 0.000001936 37 1 0.000000394 0.000001206 0.000002097 38 1 0.000003863 -0.000000520 0.000000501 39 1 0.000001257 -0.000000694 -0.000002127 40 1 0.000001035 0.000000342 -0.000001530 41 1 -0.000003805 0.000004879 -0.000005894 42 1 -0.000000551 -0.000001408 -0.000002014 43 1 -0.000000868 0.000000673 0.000001074 44 1 -0.000002682 -0.000005769 0.000002042 45 1 0.000003552 -0.000005902 -0.000003906 46 1 -0.000001951 0.000003150 0.000000302 47 1 -0.000002174 -0.000000797 0.000001087 48 1 -0.000003237 0.000001576 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055636 RMS 0.000009975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028031 RMS 0.000006651 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 DE= -1.49D-07 DEPred=-1.70D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 4.29D-03 DXMaxT set to 1.14D-01 ITU= 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00304 0.00370 0.00732 0.00769 Eigenvalues --- 0.00918 0.01144 0.01201 0.01505 0.01667 Eigenvalues --- 0.01790 0.01819 0.01854 0.02028 0.02047 Eigenvalues --- 0.02120 0.02131 0.02142 0.02145 0.02172 Eigenvalues --- 0.02177 0.02188 0.02207 0.02212 0.02223 Eigenvalues --- 0.02231 0.02236 0.02243 0.02254 0.02269 Eigenvalues --- 0.02339 0.02457 0.02571 0.02929 0.03687 Eigenvalues --- 0.04380 0.04719 0.05053 0.05458 0.05586 Eigenvalues --- 0.05619 0.05686 0.05910 0.06720 0.06925 Eigenvalues --- 0.07242 0.08275 0.08655 0.09609 0.12518 Eigenvalues --- 0.14515 0.15656 0.15941 0.15988 0.15994 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16035 0.16123 0.16381 0.16745 Eigenvalues --- 0.18849 0.19593 0.21271 0.22022 0.22096 Eigenvalues --- 0.22731 0.22950 0.23276 0.23350 0.23759 Eigenvalues --- 0.24000 0.24495 0.24827 0.24894 0.24993 Eigenvalues --- 0.25003 0.25153 0.25268 0.26020 0.26190 Eigenvalues --- 0.29192 0.29649 0.29721 0.30075 0.30481 Eigenvalues --- 0.32403 0.33300 0.34048 0.34459 0.34516 Eigenvalues --- 0.34546 0.34644 0.34906 0.35137 0.35236 Eigenvalues --- 0.35392 0.35416 0.35442 0.35483 0.35526 Eigenvalues --- 0.35735 0.35872 0.35953 0.36286 0.36706 Eigenvalues --- 0.38472 0.39464 0.41463 0.41755 0.42287 Eigenvalues --- 0.42823 0.43775 0.44644 0.45179 0.45716 Eigenvalues --- 0.46588 0.46720 0.46896 0.47162 0.47318 Eigenvalues --- 0.47733 0.47990 0.48834 0.49666 0.51349 Eigenvalues --- 0.52299 0.53120 0.53537 0.55368 0.58818 Eigenvalues --- 0.62901 0.66598 1.22082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 RFO step: Lambda=-6.93643490D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99450 0.07303 -0.06633 -0.05113 0.03185 RFO-DIIS coefs: 0.01996 -0.00188 Iteration 1 RMS(Cart)= 0.00049501 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29241 -0.00000 0.00001 -0.00004 -0.00003 3.29238 R2 3.23571 -0.00000 0.00000 -0.00001 -0.00001 3.23570 R3 2.57076 0.00002 0.00002 0.00002 0.00004 2.57081 R4 2.54784 -0.00002 -0.00004 -0.00000 -0.00005 2.54779 R5 2.66550 0.00001 -0.00002 0.00003 0.00001 2.66551 R6 1.84127 -0.00000 -0.00002 0.00002 -0.00000 1.84127 R7 2.56789 -0.00002 -0.00001 -0.00003 -0.00004 2.56784 R8 2.54948 0.00003 0.00001 0.00003 0.00004 2.54952 R9 2.73289 -0.00000 -0.00002 -0.00000 -0.00002 2.73287 R10 2.50725 0.00000 0.00000 0.00001 0.00001 2.50726 R11 2.56869 -0.00000 0.00001 -0.00002 -0.00000 2.56868 R12 2.50090 -0.00002 -0.00001 -0.00001 -0.00002 2.50088 R13 2.47050 0.00001 0.00001 0.00001 0.00002 2.47053 R14 2.60594 -0.00001 -0.00001 -0.00000 -0.00001 2.60593 R15 2.20972 -0.00001 0.00001 -0.00001 -0.00000 2.20972 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04432 -0.00000 -0.00001 0.00001 -0.00000 2.04432 R18 2.93209 0.00002 0.00004 0.00002 0.00005 2.93215 R19 2.06327 -0.00000 -0.00001 0.00000 -0.00001 2.06327 R20 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R21 2.95491 -0.00001 0.00003 -0.00003 0.00000 2.95491 R22 2.87135 0.00001 0.00002 0.00001 0.00003 2.87138 R23 2.88753 -0.00000 -0.00001 0.00000 -0.00001 2.88752 R24 2.83527 -0.00000 0.00000 -0.00000 -0.00000 2.83527 R25 2.06818 0.00001 -0.00000 0.00001 0.00001 2.06819 R26 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 0.00000 -0.00001 0.00001 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00001 -0.00001 -0.00001 2.76577 R32 2.69026 0.00000 -0.00002 0.00003 0.00001 2.69027 R33 2.65384 -0.00000 0.00001 -0.00002 -0.00001 2.65383 R34 2.65261 -0.00001 0.00002 -0.00003 -0.00001 2.65261 R35 2.61429 -0.00000 -0.00001 0.00000 -0.00001 2.61429 R36 2.05109 0.00000 -0.00001 0.00001 0.00001 2.05109 R37 2.65434 -0.00000 0.00002 -0.00002 0.00000 2.65435 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65185 -0.00000 0.00001 -0.00001 -0.00000 2.65185 R40 2.61692 -0.00000 -0.00001 0.00001 -0.00000 2.61692 R41 2.05000 0.00000 0.00000 -0.00000 0.00000 2.05000 R42 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00001 0.00001 0.00001 0.00002 2.63758 R44 2.63655 -0.00001 -0.00003 0.00002 -0.00001 2.63655 R45 2.62036 -0.00000 0.00001 -0.00001 -0.00000 2.62036 R46 2.04575 -0.00001 0.00000 -0.00002 -0.00001 2.04574 R47 2.62022 0.00000 0.00003 -0.00001 0.00001 2.62023 R48 2.62847 -0.00000 -0.00002 0.00000 -0.00001 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00001 2.04795 R50 2.61753 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 A1 1.55995 0.00000 0.00001 0.00001 0.00001 1.55997 A2 1.85409 0.00000 0.00002 0.00001 0.00003 1.85411 A3 1.91533 0.00000 -0.00000 -0.00001 -0.00001 1.91531 A4 2.12329 0.00001 0.00003 0.00003 0.00006 2.12336 A5 2.23837 -0.00001 -0.00002 -0.00004 -0.00006 2.23831 A6 1.77512 -0.00001 0.00002 -0.00001 0.00001 1.77514 A7 1.77908 -0.00001 0.00002 -0.00002 -0.00000 1.77908 A8 1.95389 -0.00001 -0.00002 -0.00000 -0.00002 1.95387 A9 2.02278 0.00001 -0.00003 0.00002 -0.00001 2.02278 A10 2.11362 -0.00000 0.00001 -0.00000 0.00001 2.11363 A11 2.14673 -0.00001 0.00002 -0.00002 -0.00000 2.14673 A12 1.93239 0.00000 -0.00001 0.00002 0.00000 1.93240 A13 2.13587 -0.00001 -0.00006 -0.00001 -0.00007 2.13580 A14 2.21476 0.00000 0.00007 -0.00001 0.00006 2.21482 A15 1.96929 0.00002 -0.00005 0.00010 0.00005 1.96935 A16 1.87553 0.00000 -0.00000 0.00009 0.00008 1.87561 A17 1.88744 -0.00001 0.00005 -0.00009 -0.00004 1.88740 A18 1.93360 -0.00001 0.00001 0.00001 0.00002 1.93362 A19 1.90481 -0.00001 -0.00001 -0.00012 -0.00013 1.90468 A20 1.89106 0.00000 0.00000 0.00001 0.00002 1.89108 A21 1.91623 -0.00002 0.00003 -0.00011 -0.00009 1.91614 A22 1.92637 0.00001 -0.00000 0.00000 0.00000 1.92638 A23 1.86496 0.00001 0.00002 0.00008 0.00010 1.86506 A24 1.90178 -0.00000 0.00001 -0.00006 -0.00005 1.90173 A25 1.92776 0.00002 -0.00004 0.00016 0.00013 1.92789 A26 1.92670 -0.00003 -0.00001 -0.00008 -0.00009 1.92661 A27 1.94075 -0.00000 -0.00003 0.00003 -0.00000 1.94075 A28 1.92497 0.00000 -0.00008 0.00009 0.00001 1.92498 A29 1.87962 -0.00000 0.00002 -0.00008 -0.00006 1.87956 A30 1.92351 0.00000 0.00007 -0.00003 0.00003 1.92354 A31 1.90455 0.00000 0.00001 0.00000 0.00001 1.90455 A32 1.88909 0.00000 0.00002 -0.00001 0.00001 1.88910 A33 1.92570 -0.00000 -0.00000 -0.00001 -0.00001 1.92569 A34 1.93206 0.00000 -0.00001 0.00002 0.00001 1.93207 A35 1.93152 -0.00000 -0.00001 -0.00000 -0.00001 1.93151 A36 1.89360 0.00000 0.00001 -0.00000 0.00001 1.89361 A37 1.89110 0.00000 0.00001 0.00000 0.00001 1.89110 A38 1.88867 -0.00000 0.00001 -0.00001 0.00000 1.88868 A39 1.98743 0.00000 0.00000 0.00000 0.00000 1.98743 A40 2.14160 -0.00000 0.00005 -0.00002 0.00003 2.14162 A41 2.15415 0.00000 -0.00005 0.00002 -0.00003 2.15412 A42 1.93217 -0.00000 -0.00002 -0.00000 -0.00002 1.93215 A43 2.10159 -0.00000 -0.00000 -0.00003 -0.00003 2.10157 A44 2.24930 0.00001 0.00002 0.00003 0.00004 2.24934 A45 1.99130 0.00001 0.00003 -0.00000 0.00002 1.99132 A46 2.08865 -0.00000 -0.00002 0.00002 -0.00000 2.08864 A47 2.20321 -0.00000 -0.00000 -0.00002 -0.00002 2.20319 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09695 -0.00000 -0.00002 0.00001 -0.00000 2.09695 A50 2.07064 0.00000 0.00001 -0.00001 0.00000 2.07065 A51 2.11124 -0.00000 -0.00001 0.00000 -0.00000 2.11124 A52 2.09711 0.00000 0.00001 -0.00000 0.00000 2.09711 A53 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 A54 2.09221 0.00000 -0.00001 0.00002 0.00000 2.09221 A55 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A56 2.09094 -0.00000 0.00002 -0.00002 -0.00001 2.09093 A57 2.09635 -0.00000 -0.00002 0.00002 0.00000 2.09635 A58 2.09768 0.00000 -0.00001 0.00002 0.00001 2.09768 A59 2.08916 -0.00000 0.00003 -0.00003 -0.00001 2.08915 A60 2.09240 0.00000 -0.00002 0.00002 0.00000 2.09240 A61 2.09074 -0.00000 0.00001 -0.00001 -0.00000 2.09074 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11071 A64 2.08072 0.00000 -0.00000 0.00000 0.00000 2.08072 A65 2.09173 0.00000 0.00001 -0.00000 0.00000 2.09173 A66 2.10600 0.00003 0.00004 0.00003 0.00007 2.10606 A67 2.13520 -0.00002 -0.00004 -0.00001 -0.00005 2.13516 A68 2.04175 -0.00000 -0.00000 -0.00001 -0.00002 2.04173 A69 2.09225 -0.00000 0.00001 -0.00001 0.00000 2.09226 A70 2.08990 0.00000 -0.00001 0.00002 0.00001 2.08991 A71 2.10103 -0.00000 0.00000 -0.00001 -0.00001 2.10102 A72 2.06896 0.00000 0.00002 0.00001 0.00003 2.06899 A73 2.07489 -0.00000 0.00001 -0.00002 -0.00001 2.07487 A74 2.13934 -0.00000 -0.00003 0.00002 -0.00001 2.13932 A75 2.06175 0.00000 0.00002 0.00000 0.00003 2.06177 A76 2.10134 -0.00001 -0.00003 -0.00001 -0.00004 2.10130 A77 2.12009 0.00000 0.00001 0.00001 0.00001 2.12010 A78 2.07995 -0.00001 -0.00002 -0.00001 -0.00003 2.07992 A79 2.12002 0.00000 0.00002 -0.00000 0.00001 2.12003 A80 2.08320 0.00000 0.00000 0.00002 0.00002 2.08322 A81 2.07688 -0.00001 -0.00003 0.00001 -0.00002 2.07686 A82 2.05471 0.00000 0.00001 -0.00002 -0.00001 2.05470 A83 2.15131 0.00001 0.00002 0.00001 0.00003 2.15135 A84 3.14130 0.00001 0.00007 -0.00002 0.00005 3.14135 A85 3.14173 -0.00000 -0.00011 0.00018 0.00007 3.14180 D1 0.00028 0.00000 0.00005 -0.00006 -0.00001 0.00027 D2 3.13679 0.00000 0.00027 -0.00012 0.00015 3.13695 D3 0.00469 -0.00000 -0.00006 0.00005 -0.00001 0.00467 D4 -3.12162 -0.00000 0.00006 -0.00008 -0.00002 -3.12164 D5 1.23499 -0.00001 -0.00008 0.00012 0.00004 1.23503 D6 -0.86179 -0.00001 -0.00010 0.00026 0.00016 -0.86163 D7 -2.95720 0.00002 -0.00009 0.00030 0.00020 -2.95699 D8 0.01004 0.00001 0.00004 0.00018 0.00022 0.01026 D9 3.04152 0.00000 0.00012 0.00003 0.00015 3.04167 D10 -0.01227 -0.00001 -0.00007 -0.00023 -0.00030 -0.01257 D11 -3.13585 -0.00000 -0.00005 -0.00016 -0.00021 -3.13606 D12 -3.03446 -0.00001 -0.00016 -0.00007 -0.00024 -3.03470 D13 0.12514 -0.00000 -0.00014 -0.00000 -0.00015 0.12500 D14 -1.34133 0.00001 -0.00010 0.00021 0.00010 -1.34123 D15 2.80525 0.00000 -0.00008 0.00007 -0.00001 2.80524 D16 0.76730 0.00000 -0.00011 0.00006 -0.00006 0.76724 D17 1.66816 0.00000 -0.00001 0.00003 0.00003 1.66819 D18 -0.46844 -0.00000 0.00002 -0.00011 -0.00009 -0.46853 D19 -2.50639 -0.00000 -0.00001 -0.00012 -0.00013 -2.50653 D20 -0.00506 -0.00000 0.00000 -0.00008 -0.00008 -0.00514 D21 3.12652 -0.00000 -0.00005 0.00004 -0.00001 3.12651 D22 -0.00190 -0.00001 -0.00004 -0.00005 -0.00009 -0.00199 D23 -3.13327 -0.00000 0.00001 -0.00017 -0.00016 -3.13343 D24 0.00838 0.00001 0.00007 0.00016 0.00023 0.00861 D25 3.13095 0.00000 0.00004 0.00009 0.00013 3.13108 D26 -0.00519 -0.00000 -0.00003 0.00006 0.00003 -0.00516 D27 3.14152 -0.00000 -0.00025 0.00012 -0.00013 3.14139 D28 0.00900 -0.00000 -0.00002 -0.00002 -0.00004 0.00896 D29 -3.13971 0.00000 -0.00000 0.00001 0.00001 -3.13970 D30 1.22770 -0.00000 -0.00011 -0.00007 -0.00018 1.22752 D31 -2.94382 -0.00000 -0.00010 -0.00017 -0.00026 -2.94409 D32 -0.82456 -0.00002 -0.00013 -0.00020 -0.00033 -0.82489 D33 -2.95178 0.00001 -0.00014 0.00012 -0.00002 -2.95180 D34 -0.84012 0.00001 -0.00013 0.00002 -0.00011 -0.84023 D35 1.27914 -0.00001 -0.00016 -0.00001 -0.00017 1.27897 D36 -0.87099 0.00000 -0.00014 0.00006 -0.00007 -0.87107 D37 1.24067 0.00001 -0.00012 -0.00004 -0.00016 1.24051 D38 -2.92325 -0.00002 -0.00016 -0.00007 -0.00022 -2.92348 D39 -0.99606 -0.00001 0.00003 -0.00012 -0.00009 -0.99614 D40 1.14330 -0.00001 0.00004 -0.00008 -0.00004 1.14327 D41 -3.08185 -0.00001 0.00003 -0.00009 -0.00006 -3.08191 D42 -3.10150 0.00001 -0.00000 0.00005 0.00005 -3.10145 D43 -0.96214 0.00001 0.00000 0.00010 0.00010 -0.96204 D44 1.09589 0.00001 -0.00000 0.00008 0.00008 1.09597 D45 1.06178 -0.00000 0.00005 -0.00006 -0.00001 1.06176 D46 -3.08205 -0.00000 0.00006 -0.00002 0.00004 -3.08201 D47 -1.02401 -0.00000 0.00005 -0.00003 0.00001 -1.02400 D48 0.02218 -0.00000 0.00011 0.00006 0.00017 0.02235 D49 -3.09512 -0.00001 0.00004 -0.00010 -0.00005 -3.09518 D50 2.10574 -0.00000 0.00013 0.00007 0.00020 2.10594 D51 -1.01156 -0.00001 0.00007 -0.00009 -0.00002 -1.01159 D52 -2.07302 -0.00001 0.00011 0.00005 0.00016 -2.07286 D53 1.09286 -0.00001 0.00004 -0.00011 -0.00007 1.09280 D54 1.02226 0.00000 -0.00007 -0.00009 -0.00016 1.02210 D55 3.11860 0.00000 -0.00007 -0.00009 -0.00015 3.11845 D56 -1.07061 0.00000 -0.00007 -0.00008 -0.00015 -1.07076 D57 -1.11795 -0.00000 0.00001 -0.00020 -0.00020 -1.11814 D58 0.97840 -0.00000 0.00002 -0.00020 -0.00019 0.97821 D59 3.07237 -0.00000 0.00001 -0.00020 -0.00019 3.07219 D60 3.09313 -0.00000 -0.00006 -0.00017 -0.00023 3.09290 D61 -1.09371 -0.00000 -0.00005 -0.00017 -0.00022 -1.09393 D62 1.00026 -0.00000 -0.00006 -0.00016 -0.00022 1.00004 D63 2.28083 -0.00000 -0.00062 -0.00003 -0.00065 2.28018 D64 -0.86633 -0.00000 -0.00038 -0.00009 -0.00047 -0.86679 D65 -1.85291 -0.00000 -0.00068 0.00005 -0.00062 -1.85353 D66 1.28312 -0.00000 -0.00043 -0.00001 -0.00044 1.28268 D67 0.22863 0.00000 -0.00062 0.00003 -0.00059 0.22805 D68 -2.91852 0.00000 -0.00038 -0.00003 -0.00041 -2.91893 D69 -0.00867 0.00000 0.00006 -0.00002 0.00004 -0.00864 D70 3.14059 -0.00000 0.00004 -0.00006 -0.00002 3.14057 D71 3.11599 0.00000 -0.00007 0.00011 0.00004 3.11603 D72 -0.01794 0.00000 -0.00009 0.00007 -0.00001 -0.01795 D73 3.00547 0.00000 0.00011 0.00006 0.00017 3.00565 D74 -0.13619 0.00000 0.00011 0.00006 0.00017 -0.13601 D75 -0.14418 0.00000 0.00013 0.00010 0.00023 -0.14395 D76 2.99735 0.00000 0.00013 0.00010 0.00023 2.99758 D77 3.13745 -0.00000 0.00000 -0.00001 -0.00001 3.13745 D78 -0.01543 -0.00000 0.00002 -0.00002 -0.00001 -0.01544 D79 -0.00407 -0.00000 -0.00000 -0.00001 -0.00001 -0.00408 D80 3.12623 -0.00000 0.00001 -0.00002 -0.00001 3.12622 D81 -3.13883 0.00000 -0.00001 0.00001 0.00001 -3.13883 D82 -0.00337 0.00000 -0.00001 0.00002 0.00002 -0.00335 D83 0.00269 0.00000 -0.00000 0.00001 0.00001 0.00270 D84 3.13816 0.00000 -0.00000 0.00002 0.00002 3.13818 D85 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D86 3.13903 -0.00000 0.00001 -0.00001 0.00000 3.13904 D87 -3.12768 0.00000 -0.00001 0.00001 -0.00000 -3.12769 D88 0.00859 0.00000 -0.00000 0.00000 0.00000 0.00860 D89 3.13970 0.00000 0.00001 0.00001 0.00002 3.13972 D90 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D91 0.00340 0.00000 -0.00000 0.00002 0.00002 0.00341 D92 -3.13631 0.00000 -0.00001 0.00002 0.00001 -3.13631 D93 -3.14106 -0.00000 -0.00002 -0.00000 -0.00002 -3.14108 D94 0.00249 -0.00000 -0.00001 -0.00001 -0.00002 0.00247 D95 -0.00135 -0.00000 -0.00001 -0.00000 -0.00001 -0.00136 D96 -3.14099 -0.00000 -0.00000 -0.00001 -0.00001 -3.14100 D97 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 D98 -3.13545 -0.00000 0.00001 -0.00002 -0.00001 -3.13546 D99 3.13961 0.00000 0.00000 -0.00001 -0.00000 3.13961 D100 0.00418 -0.00000 0.00000 -0.00001 -0.00001 0.00417 D101 -3.12448 -0.00000 -0.00005 -0.00011 -0.00016 -3.12464 D102 0.01488 -0.00000 -0.00003 -0.00015 -0.00018 0.01470 D103 -0.00592 0.00000 0.00001 0.00004 0.00005 -0.00586 D104 3.13345 0.00000 0.00004 -0.00001 0.00003 3.13348 D105 0.00844 -0.00000 0.00004 0.00009 0.00013 0.00856 D106 3.12399 0.00000 0.00005 0.00013 0.00017 3.12416 D107 -3.10971 -0.00001 -0.00003 -0.00006 -0.00009 -3.10980 D108 0.00584 -0.00000 -0.00002 -0.00002 -0.00004 0.00580 D109 -3.14113 -0.00000 0.00000 -0.00007 -0.00007 -3.14120 D110 0.00126 -0.00000 0.00000 -0.00004 -0.00004 0.00122 D111 0.00271 -0.00000 -0.00002 -0.00002 -0.00005 0.00266 D112 -3.13809 0.00000 -0.00003 0.00001 -0.00001 -3.13810 D113 -3.13696 0.00000 -0.00000 0.00004 0.00004 -3.13692 D114 0.00019 0.00000 0.00001 0.00004 0.00005 0.00024 D115 0.00384 -0.00000 -0.00000 0.00001 0.00001 0.00384 D116 3.14098 0.00000 0.00001 0.00001 0.00002 3.14100 D117 -0.00398 0.00000 -0.00001 0.00001 0.00000 -0.00398 D118 3.13249 0.00000 0.00001 0.00000 0.00002 3.13251 D119 -3.14108 0.00000 -0.00002 0.00001 -0.00000 -3.14108 D120 -0.00461 0.00000 0.00000 0.00000 0.00001 -0.00460 D121 3.11499 0.00000 0.00002 0.00004 0.00006 3.11506 D122 -0.00087 0.00000 0.00002 -0.00000 0.00002 -0.00085 D123 -0.02159 0.00000 0.00001 0.00004 0.00005 -0.02154 D124 -3.13745 -0.00000 -0.00000 0.00000 0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002214 0.000006 NO RMS Displacement 0.000495 0.000004 NO Predicted change in Energy=-3.443171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890121 8.120764 6.738473 2 9 0 -1.792122 10.950707 2.998581 3 9 0 2.392246 9.331755 -0.056369 4 8 0 1.183351 8.321374 4.471777 5 7 0 1.088336 11.290821 4.951909 6 7 0 2.381177 11.058382 5.299748 7 7 0 2.201319 12.985541 4.100971 8 7 0 -0.465001 7.306456 6.529159 9 7 0 3.549604 3.957905 12.089729 10 6 0 2.996026 12.106192 4.766442 11 6 0 1.007163 12.431223 4.235605 12 6 0 0.044724 10.326573 5.221190 13 6 0 0.056228 9.133863 4.228792 14 6 0 -1.259293 8.308495 4.411130 15 6 0 -1.275663 7.085553 3.495184 16 6 0 -1.414465 7.886198 5.842448 17 6 0 -2.156241 7.390409 8.102231 18 6 0 -0.862097 7.021100 7.818549 19 6 0 2.797053 4.480469 11.363139 20 6 0 0.073375 6.371380 8.737697 21 6 0 -0.235710 6.211688 10.098270 22 6 0 0.650322 5.592390 10.961558 23 6 0 1.880523 5.116512 10.478754 24 6 0 2.202384 5.273030 9.121862 25 6 0 1.306433 5.893229 8.267261 26 6 0 0.173455 9.633897 2.798753 27 6 0 1.244988 9.244022 1.993811 28 6 0 1.346534 9.726228 0.697693 29 6 0 0.416591 10.596790 0.150069 30 6 0 -0.652913 10.998057 0.943672 31 6 0 -0.752003 10.514551 2.237896 32 1 0 4.063778 12.241256 4.872915 33 1 0 0.067809 12.812379 3.857919 34 1 0 1.017061 7.871470 5.319895 35 1 0 -2.099532 8.960715 4.153442 36 1 0 -2.712684 7.261612 9.019385 37 1 0 -1.176098 6.584949 10.491236 38 1 0 0.401939 5.476689 12.011046 39 1 0 3.151849 4.905560 8.747292 40 1 0 1.553385 6.008761 7.217565 41 1 0 1.993608 8.567847 2.386608 42 1 0 0.530908 10.952278 -0.867295 43 1 0 -1.406550 11.683441 0.573236 44 1 0 -0.909247 10.856023 5.179691 45 1 0 0.184516 9.948728 6.236713 46 1 0 -0.415643 6.444387 3.702522 47 1 0 -2.186870 6.502498 3.645899 48 1 0 -1.233790 7.388860 2.445906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816739 0.000000 3 F 8.691363 5.427952 0.000000 4 O 4.665977 4.235226 4.794413 0.000000 5 N 5.391586 3.496885 5.533622 3.009514 0.000000 6 N 6.203719 4.766906 5.627554 3.100248 1.358845 7 N 7.519657 4.615559 5.538058 4.788341 2.198841 8 N 2.566733 5.244692 7.458879 2.824880 4.558041 9 N 9.350689 12.652363 13.332120 9.092426 10.525111 10 C 7.376942 5.233243 5.596567 4.206835 2.082908 11 C 6.327182 3.399728 5.472312 4.120398 1.349147 12 C 3.972538 2.950176 5.861157 2.424648 1.446172 13 C 4.000730 2.868926 4.884542 1.410527 2.498122 14 C 2.848046 3.043105 5.859979 2.443431 3.833806 15 C 3.767898 3.931000 5.577859 2.920229 5.039327 16 C 1.742252 4.197788 7.167756 2.969305 4.318395 17 C 1.712260 6.233422 9.540456 5.019937 5.972020 18 C 2.547294 6.287992 8.828601 4.132246 5.500212 19 C 8.184328 11.527807 12.413863 8.052792 9.508127 20 C 3.979893 7.575471 9.564339 4.820021 6.289931 21 C 4.688145 8.676768 10.943384 6.174296 7.350899 22 C 6.063156 9.903843 11.764858 7.060364 8.293362 23 C 6.765669 10.172470 11.358651 6.844046 8.324402 24 C 6.302677 9.256709 10.037391 5.652798 7.405634 25 C 4.991009 7.933355 9.071123 4.507410 6.338228 26 C 5.215024 2.374324 3.628504 2.354064 2.866791 27 C 6.393173 3.625793 2.350986 2.644880 3.600594 28 C 7.551013 4.079779 1.348233 4.030378 4.540152 29 C 7.776382 3.621835 2.355025 4.943945 4.898020 30 C 6.845703 2.350041 3.612428 4.794165 4.379912 31 C 5.527835 1.360412 4.068041 3.680467 3.369764 32 H 8.295509 6.282532 5.962974 4.880906 3.124551 33 H 6.249656 2.768325 5.730568 4.668017 2.133876 34 H 4.164203 4.770923 5.738273 0.974356 3.439834 35 H 2.830713 2.321266 6.167354 3.359675 4.028579 36 H 2.443805 7.120880 10.616737 6.081359 6.872164 37 H 4.402253 8.693631 11.468653 6.694480 7.612952 38 H 6.754911 10.770483 12.823625 8.095889 9.170969 39 H 7.132902 9.697130 9.882947 5.815738 7.709383 40 H 4.943160 7.308562 8.040901 3.608942 5.766249 41 H 6.556632 4.514896 2.590484 2.250598 3.849010 42 H 8.807305 4.510151 2.597744 5.987739 5.855636 43 H 7.273500 2.562784 4.511949 5.762786 5.054838 44 H 3.719584 2.354926 6.374918 3.362225 2.057006 45 H 3.612010 3.923845 6.697582 2.600183 2.066113 46 H 4.260315 4.764152 5.509119 2.582947 5.225978 47 H 3.560528 4.512363 6.532977 3.917752 5.946485 48 H 4.658889 3.647456 4.815014 3.288815 5.186292 6 7 8 9 10 6 N 0.000000 7 N 2.276699 0.000000 8 N 4.867148 6.727359 0.000000 9 N 9.893727 12.129977 7.632155 0.000000 10 C 1.326786 1.359288 6.174410 10.969574 0.000000 11 C 2.214725 1.323406 5.804385 11.829978 2.083989 12 C 2.449639 3.602208 3.330421 10.001047 3.476208 13 C 3.202516 4.410575 2.983753 10.039350 4.214999 14 C 4.648069 5.826387 2.474071 10.050572 5.714585 15 C 5.693181 6.875045 3.148170 10.340773 6.713437 16 C 4.976362 6.489217 1.307346 8.893929 6.198272 17 C 6.472720 8.142721 2.311254 7.761372 7.740281 18 C 5.758718 7.666776 1.379000 6.862161 7.075212 19 C 8.955814 11.199564 6.480321 1.169333 10.085021 20 C 6.254073 8.353113 2.458019 5.398625 7.563123 21 C 7.305091 9.369727 3.740273 4.834672 8.580075 22 C 8.057855 10.204506 4.881407 3.514277 9.290394 23 C 7.898011 10.134133 5.088875 2.592960 9.095630 24 C 6.936196 9.202835 4.239325 3.514654 8.141968 25 C 6.053100 8.274037 2.855904 4.836171 7.328804 26 C 3.627420 4.128137 4.443032 11.399013 4.236856 27 C 3.938534 4.399279 5.219924 11.626773 4.352658 28 C 4.901432 4.789163 6.568329 12.957837 4.993973 29 C 5.530992 4.949850 7.231617 14.015921 5.499335 30 C 5.308931 4.697368 6.697827 13.836888 5.399656 31 C 4.414466 4.277727 5.365554 12.591744 4.793180 32 H 2.100600 2.149095 6.899654 10.998212 1.081514 33 H 3.241458 2.154281 6.142849 12.581228 3.146199 34 H 3.466645 5.389060 1.994509 8.219515 4.706961 35 H 5.078482 5.890611 3.324499 10.951050 6.019510 36 H 7.361969 9.005642 3.354894 7.717367 8.610856 37 H 7.721228 9.654533 4.089534 5.638155 8.981315 38 H 8.950653 11.053954 5.843862 3.495810 10.156962 39 H 7.094837 9.368986 4.875041 3.496876 8.229250 40 H 5.464608 7.668666 2.496357 5.650565 6.728141 41 H 3.852189 4.743227 4.979618 10.854641 4.380449 42 H 6.439502 5.622108 8.306105 15.030577 6.256782 43 H 6.089129 5.211247 7.451008 14.726743 6.094618 44 H 3.298827 3.920983 3.823328 10.733778 4.121269 45 H 2.633354 4.225058 2.736604 9.026161 3.836787 46 H 5.626925 7.056482 2.955583 9.604739 6.695330 47 H 6.660207 7.841757 3.453168 10.520473 7.714883 48 H 5.888786 6.772152 4.155813 11.298479 6.747551 11 12 13 14 15 11 C 0.000000 12 C 2.515396 0.000000 13 C 3.431749 1.551626 0.000000 14 C 4.707920 2.535605 1.563674 0.000000 15 C 5.859667 3.902144 2.551017 1.528009 0.000000 16 C 5.394764 2.910434 2.514656 1.500361 2.483937 17 C 7.097022 4.665372 4.789382 3.907892 4.700344 18 C 6.752854 4.300552 4.265377 3.664103 4.343578 19 C 10.826815 8.914919 8.947910 8.912808 9.234619 20 C 7.606739 5.292465 5.287894 4.924185 5.460209 21 C 8.637024 6.387239 6.563162 6.147184 6.741356 22 C 9.598720 7.465324 7.630539 7.343839 7.854024 23 C 9.656328 7.626065 7.650437 7.540773 7.912578 24 C 8.748930 6.738622 6.591976 6.586976 6.858685 25 C 7.686949 5.524943 5.326721 5.223620 5.555319 26 C 3.253405 2.522811 1.519470 2.531644 3.013141 27 C 3.903902 3.609505 2.533856 3.604174 3.642361 28 C 4.466430 4.745224 3.805844 4.752885 4.655646 29 C 4.517248 5.091913 4.348103 5.118742 5.136371 30 C 3.955584 4.385744 3.843191 4.429978 4.712294 31 C 3.280112 3.093566 2.554056 3.137988 3.689582 32 H 3.128122 4.465434 5.111872 6.634375 7.549109 33 H 1.081810 2.835185 3.697182 4.727812 5.893473 34 H 4.686910 2.642482 1.925446 2.489705 3.033779 35 H 4.658618 2.757442 2.164015 1.094438 2.151347 36 H 7.965343 5.605673 5.841402 4.944119 5.710763 37 H 8.836202 6.577502 6.872685 6.320223 7.014646 38 H 10.449369 8.351713 8.605690 8.278740 8.827383 39 H 9.032752 7.174608 6.919412 7.059776 7.206932 40 H 7.102004 4.990498 4.576080 4.590862 4.797824 41 H 4.395172 3.863434 2.732665 3.840224 3.756897 42 H 5.334200 6.139832 5.431580 6.168969 6.102989 43 H 4.449509 5.054776 4.690752 5.112864 5.449356 44 H 2.654276 1.091833 2.191389 2.683862 4.145873 45 H 3.293016 1.092517 2.170762 2.847402 4.224438 46 H 6.176630 4.194002 2.780810 2.165357 1.092574 47 H 6.760132 4.699479 3.506471 2.169702 1.092230 48 H 5.800889 4.238745 2.808535 2.169905 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429538 0.000000 18 C 2.226764 1.375381 0.000000 19 C 7.733945 6.605785 5.692829 0.000000 20 C 3.590377 2.532474 1.463584 4.229292 0.000000 21 C 4.722866 3.010314 2.498927 3.714117 1.404348 22 C 5.977474 4.391517 3.769235 2.450732 2.425954 23 C 6.326408 5.207105 4.269205 1.423627 2.805666 24 C 5.537580 4.951823 3.761040 2.450532 2.426239 25 C 4.153905 3.776095 2.485148 3.715145 1.403699 26 C 3.852276 6.211892 5.753036 10.333915 6.776805 27 C 4.871180 7.233051 6.580939 10.624719 7.423257 28 C 6.121874 8.517785 7.931101 11.973877 8.804408 29 C 6.565307 8.951939 8.557230 12.992649 9.577016 30 C 5.853345 8.155985 7.945054 12.765050 9.092879 31 C 4.509977 6.791359 6.584831 11.501130 7.752065 32 H 7.065244 8.523369 7.758287 10.195950 8.081788 33 H 5.513869 7.235906 7.077444 11.541136 8.080763 34 H 2.487086 4.247665 3.240005 7.154583 3.849959 35 H 2.115808 4.249942 4.327396 9.799432 5.695750 36 H 3.488324 1.080458 2.219127 6.601904 2.938364 37 H 4.833352 2.704957 2.726184 4.579844 2.163722 38 H 6.867070 5.048311 4.643278 2.673725 3.409288 39 H 6.178474 5.896304 4.631397 2.673806 3.409651 40 H 3.771452 4.056219 2.687111 4.590008 2.152376 41 H 4.901269 7.160723 6.328780 9.895973 6.989141 42 H 7.629284 10.017987 9.635274 14.021528 10.651283 43 H 6.494899 8.699306 8.632984 13.637268 9.852238 44 H 3.084534 4.701777 4.655365 9.623896 5.808353 45 H 2.639360 3.937550 3.488353 7.937723 4.366314 46 H 2.766902 4.825150 4.180143 8.536008 5.059392 47 H 2.708517 4.544031 4.408512 9.406587 5.572459 48 H 3.437512 5.731050 5.398027 10.208990 6.506195 21 22 23 24 25 21 C 0.000000 22 C 1.383420 0.000000 23 C 2.413012 1.404619 0.000000 24 C 2.789042 2.428039 1.403299 0.000000 25 C 2.414998 2.789305 2.413208 1.384817 0.000000 26 C 8.072291 9.120997 9.072115 7.944521 6.721668 27 C 8.778939 9.700956 9.456982 8.215503 7.112508 28 C 10.160036 11.086941 10.826070 9.567135 8.484801 29 C 10.891341 11.915828 11.783814 10.584165 9.423593 30 C 10.338764 11.457649 11.486020 10.383229 9.139653 31 C 8.975893 10.114171 10.197095 9.142807 7.870642 32 H 9.063422 9.640056 9.324913 8.371051 7.708565 33 H 9.088631 10.145406 10.312505 9.439665 8.297658 34 H 5.211255 6.095660 5.911784 4.755190 3.561480 35 H 6.809695 8.078227 8.404065 7.535960 6.159024 36 H 2.898574 4.227074 5.275298 5.303099 4.311782 37 H 1.085391 2.131241 3.391076 3.874333 3.404042 38 H 2.146051 1.084668 2.159597 3.410347 3.873957 39 H 3.873844 3.410622 2.158409 1.084813 2.147435 40 H 3.397132 3.873806 3.396834 2.142159 1.084525 41 H 8.366066 9.175377 8.798143 7.500870 6.496758 42 H 11.970986 12.987087 12.830060 11.611672 10.470698 43 H 11.047045 12.216745 12.330803 11.278155 10.004242 44 H 6.798228 7.972959 8.294870 7.509511 6.250732 45 H 5.390147 6.443511 6.649938 5.853036 4.672141 46 H 6.402508 7.386189 7.276877 6.131507 4.909802 47 H 6.747198 7.899166 8.071713 7.124837 5.825063 48 H 7.806444 8.904691 8.910060 7.800796 6.525168 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408130 1.386635 0.000000 29 C 2.828746 2.432202 1.386566 0.000000 30 C 2.446455 2.789527 2.382402 1.390920 0.000000 31 C 1.395200 2.379452 2.719841 2.394034 1.385141 32 H 5.122019 5.021775 5.580436 6.189630 6.263519 33 H 3.351976 4.194499 4.598532 4.333433 3.507712 34 H 3.189667 3.605369 4.991335 5.874950 5.631668 35 H 2.730353 3.991251 4.939999 5.003460 4.067689 36 H 7.256294 8.303722 9.581343 9.979005 9.133500 37 H 8.384013 9.227056 10.589844 11.205859 10.531155 38 H 10.109448 10.735387 12.121996 12.918917 12.413097 39 H 8.161686 8.250326 9.554792 10.666958 10.606188 40 H 5.879772 6.152205 7.508068 8.502459 8.313998 41 H 2.149252 1.082559 2.147786 3.406714 3.871958 42 H 3.912263 3.407928 2.148867 1.083729 2.164053 43 H 3.413205 3.872913 3.380184 2.164191 1.083948 44 H 2.886989 4.170025 5.143277 5.207893 4.246145 45 H 3.452363 4.429834 5.663968 6.125445 5.460646 46 H 3.367018 3.676322 4.785890 5.527656 5.329490 47 H 4.011790 4.692868 5.618657 5.980140 5.464898 48 H 2.673019 3.128955 3.895845 4.276147 3.952268 31 32 33 34 35 31 C 0.000000 32 H 5.754700 0.000000 33 H 2.928579 4.162231 0.000000 34 H 4.428789 5.345774 5.239373 0.000000 35 H 2.810615 7.018972 4.429448 3.501459 0.000000 36 H 7.772674 9.376060 8.073592 5.288587 5.190405 37 H 9.150915 9.540211 9.183087 5.762626 6.831151 38 H 11.055591 10.493871 10.972578 7.133362 8.951968 39 H 9.437853 8.345948 9.794644 5.010090 8.069990 40 H 7.100286 7.116421 7.731971 2.712652 5.607734 41 H 3.368998 4.895023 4.887689 3.169031 4.475472 42 H 3.388167 6.862408 5.099224 6.928855 6.007773 43 H 2.136780 6.980178 3.773245 6.552540 4.550971 44 H 2.965718 5.171456 2.555200 3.554979 2.462145 45 H 4.145812 4.707897 3.724617 2.418406 3.245468 46 H 4.338721 7.418808 6.388207 2.589420 3.061163 47 H 4.487526 8.573769 6.703964 3.865426 2.511585 48 H 3.169437 7.582898 5.753477 3.682262 2.477079 36 37 38 39 40 36 H 0.000000 37 H 2.232782 0.000000 38 H 4.672993 2.455252 0.000000 39 H 6.325959 4.959114 4.305842 0.000000 40 H 4.797451 4.301046 4.958466 2.472287 0.000000 41 H 8.237060 8.925464 10.233204 7.430489 5.484602 42 H 11.040305 12.288354 13.994655 11.656432 9.531462 43 H 9.622681 11.154123 13.138413 11.555685 9.225525 44 H 5.560164 6.820982 8.793398 8.039172 5.806327 45 H 4.832973 5.591713 7.306800 6.367230 4.284766 46 H 5.849212 6.832619 8.404549 6.367471 4.052452 47 H 5.452254 6.920050 8.816456 7.554888 5.195198 48 H 6.738987 8.085601 9.890597 8.068958 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.291024 0.000000 43 H 4.955433 2.522592 0.000000 44 H 4.632886 6.216861 4.706523 0.000000 45 H 4.472466 7.182898 6.133163 1.771100 0.000000 46 H 3.470620 6.488472 6.182396 4.678483 4.366087 47 H 4.829895 6.896070 6.073906 4.789365 4.920599 48 H 3.436514 5.175848 4.688301 4.427203 4.789022 46 47 48 46 H 0.000000 47 H 1.773085 0.000000 48 H 1.772140 1.770307 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417316 0.0696915 0.0646214 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8292310732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000796 0.000194 -0.000149 Rot= 1.000000 -0.000005 -0.000009 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3128 1566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2879 1489. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 6 cycles NFock= 6 Conv=0.80D-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 0.000001107 0.000000841 -0.000000908 2 9 -0.000008162 0.000000667 0.000004975 3 9 -0.000005863 0.000000725 -0.000000167 4 8 0.000003219 0.000000216 -0.000003606 5 7 0.000019998 -0.000011443 0.000001974 6 7 -0.000003774 -0.000000264 0.000009470 7 7 -0.000006412 -0.000002274 -0.000006200 8 7 -0.000001071 -0.000002289 0.000001578 9 7 0.000002040 0.000003820 -0.000005761 10 6 -0.000011653 -0.000007091 -0.000006062 11 6 0.000004437 0.000019466 -0.000001250 12 6 0.000001810 -0.000000781 -0.000005480 13 6 0.000000526 0.000009631 -0.000002015 14 6 -0.000005057 -0.000000024 0.000000724 15 6 -0.000000219 0.000001751 0.000001143 16 6 0.000000858 0.000001265 0.000002088 17 6 0.000001313 -0.000000097 0.000001900 18 6 0.000004309 0.000002142 -0.000003290 19 6 0.000001772 -0.000009436 0.000003307 20 6 0.000002489 -0.000000936 0.000000165 21 6 0.000003130 -0.000001641 -0.000001289 22 6 0.000003535 0.000000086 -0.000002187 23 6 0.000004370 0.000002048 -0.000002391 24 6 0.000000065 0.000000228 0.000000020 25 6 -0.000000661 0.000000161 -0.000000106 26 6 -0.000002291 -0.000005013 0.000009795 27 6 -0.000004890 -0.000002132 0.000000291 28 6 0.000001282 -0.000001458 0.000000246 29 6 -0.000003416 0.000000788 -0.000000014 30 6 -0.000004850 0.000001522 0.000000649 31 6 0.000005467 -0.000002409 0.000000392 32 1 -0.000001158 -0.000000487 -0.000001076 33 1 0.000000238 0.000000808 0.000001353 34 1 0.000000465 -0.000001515 -0.000002475 35 1 -0.000003210 0.000004211 0.000000014 36 1 0.000000901 0.000001998 0.000001001 37 1 0.000002266 -0.000000436 0.000001472 38 1 0.000003472 -0.000000449 0.000000350 39 1 0.000001451 -0.000000722 -0.000002022 40 1 0.000000421 -0.000000008 -0.000001378 41 1 -0.000000158 -0.000000963 0.000000240 42 1 -0.000002062 -0.000000437 -0.000000263 43 1 -0.000001651 0.000000607 0.000001777 44 1 0.000000886 0.000000987 0.000001032 45 1 0.000000475 -0.000001325 0.000000431 46 1 -0.000001454 0.000000568 0.000000163 47 1 -0.000001611 -0.000000633 0.000000898 48 1 -0.000002678 -0.000000275 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019998 RMS 0.000003978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019514 RMS 0.000002718 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 DE= -3.21D-08 DEPred=-3.44D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.88D-03 DXMaxT set to 1.14D-01 ITU= 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00294 0.00365 0.00735 0.00768 Eigenvalues --- 0.00923 0.01138 0.01189 0.01518 0.01660 Eigenvalues --- 0.01798 0.01827 0.01856 0.02028 0.02047 Eigenvalues --- 0.02120 0.02131 0.02136 0.02159 0.02173 Eigenvalues --- 0.02180 0.02189 0.02208 0.02213 0.02223 Eigenvalues --- 0.02231 0.02237 0.02245 0.02254 0.02269 Eigenvalues --- 0.02354 0.02471 0.02708 0.03293 0.03741 Eigenvalues --- 0.04385 0.04878 0.05104 0.05459 0.05583 Eigenvalues --- 0.05602 0.05683 0.05925 0.06718 0.06972 Eigenvalues --- 0.07413 0.08421 0.08624 0.09572 0.12447 Eigenvalues --- 0.14479 0.15658 0.15860 0.15987 0.15994 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16013 0.16032 0.16120 0.16367 0.16728 Eigenvalues --- 0.18897 0.19084 0.20921 0.21981 0.22086 Eigenvalues --- 0.22630 0.22748 0.23339 0.23402 0.23759 Eigenvalues --- 0.23967 0.24531 0.24724 0.24892 0.25001 Eigenvalues --- 0.25008 0.25130 0.25388 0.26022 0.26124 Eigenvalues --- 0.29163 0.29509 0.29791 0.30186 0.30988 Eigenvalues --- 0.32603 0.33285 0.34393 0.34473 0.34514 Eigenvalues --- 0.34544 0.34641 0.34898 0.35125 0.35231 Eigenvalues --- 0.35392 0.35411 0.35439 0.35482 0.35523 Eigenvalues --- 0.35755 0.35902 0.35953 0.36383 0.37051 Eigenvalues --- 0.38599 0.39488 0.41462 0.41750 0.42286 Eigenvalues --- 0.43025 0.43803 0.44478 0.45178 0.45733 Eigenvalues --- 0.46530 0.46715 0.46902 0.46949 0.47229 Eigenvalues --- 0.47695 0.47989 0.48818 0.49752 0.51257 Eigenvalues --- 0.51757 0.53054 0.53546 0.55228 0.58516 Eigenvalues --- 0.63084 0.65635 1.22141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.25017895D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.17404 -0.14452 -0.01614 -0.02228 0.00890 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29238 -0.00000 -0.00001 -0.00001 -0.00002 3.29236 R2 3.23570 0.00000 -0.00000 0.00000 -0.00000 3.23570 R3 2.57081 0.00001 0.00001 0.00001 0.00002 2.57083 R4 2.54779 -0.00000 -0.00001 -0.00000 -0.00002 2.54778 R5 2.66551 0.00000 0.00000 0.00001 0.00001 2.66552 R6 1.84127 -0.00000 -0.00000 -0.00000 -0.00000 1.84126 R7 2.56784 -0.00001 -0.00001 -0.00002 -0.00003 2.56782 R8 2.54952 0.00001 0.00001 0.00002 0.00003 2.54954 R9 2.73287 -0.00000 -0.00001 0.00000 -0.00001 2.73286 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56868 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50088 -0.00001 -0.00000 -0.00001 -0.00002 2.50086 R13 2.47053 -0.00000 0.00001 -0.00000 0.00000 2.47053 R14 2.60593 -0.00000 -0.00000 -0.00001 -0.00001 2.60592 R15 2.20972 -0.00001 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 -0.00000 -0.00000 0.00000 -0.00000 2.04432 R18 2.93215 -0.00000 0.00001 -0.00001 0.00000 2.93215 R19 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R20 2.06456 0.00000 -0.00000 0.00000 0.00000 2.06456 R21 2.95491 0.00000 0.00001 -0.00001 0.00000 2.95492 R22 2.87138 -0.00002 0.00000 -0.00005 -0.00005 2.87133 R23 2.88752 0.00000 -0.00001 0.00001 -0.00000 2.88752 R24 2.83527 -0.00000 0.00000 -0.00001 -0.00001 2.83526 R25 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 R26 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.59909 0.00000 -0.00000 0.00000 0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 0.00000 2.04177 R31 2.76577 0.00000 0.00000 -0.00000 0.00000 2.76577 R32 2.69027 0.00000 -0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 -0.00000 -0.00000 -0.00000 2.65383 R34 2.65261 -0.00000 -0.00000 -0.00000 -0.00000 2.65260 R35 2.61429 -0.00000 -0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R37 2.65435 -0.00000 0.00000 -0.00000 0.00000 2.65435 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 0.00000 -0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R43 2.63758 -0.00000 0.00001 -0.00001 -0.00000 2.63758 R44 2.63655 -0.00000 -0.00000 -0.00001 -0.00001 2.63653 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00001 0.00000 0.00001 2.62024 R48 2.62846 0.00000 -0.00000 0.00001 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 A1 1.55997 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85411 0.00000 0.00001 0.00001 0.00002 1.85413 A3 1.91531 0.00001 -0.00000 0.00002 0.00002 1.91533 A4 2.12336 -0.00000 0.00002 0.00001 0.00003 2.12339 A5 2.23831 -0.00001 -0.00002 -0.00002 -0.00004 2.23827 A6 1.77514 -0.00001 0.00000 -0.00002 -0.00002 1.77512 A7 1.77908 -0.00000 0.00000 -0.00001 -0.00001 1.77907 A8 1.95387 -0.00000 -0.00000 -0.00001 -0.00001 1.95386 A9 2.02278 0.00001 -0.00000 0.00002 0.00002 2.02280 A10 2.11363 -0.00001 0.00000 -0.00001 -0.00001 2.11362 A11 2.14673 -0.00000 0.00000 -0.00001 -0.00001 2.14672 A12 1.93240 -0.00000 -0.00000 -0.00001 -0.00001 1.93239 A13 2.13580 0.00000 -0.00002 0.00001 -0.00002 2.13579 A14 2.21482 0.00000 0.00002 0.00000 0.00003 2.21485 A15 1.96935 0.00000 0.00000 0.00001 0.00001 1.96936 A16 1.87561 -0.00000 0.00001 -0.00001 -0.00001 1.87560 A17 1.88740 0.00000 0.00000 0.00001 0.00002 1.88742 A18 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90468 -0.00000 -0.00002 -0.00001 -0.00003 1.90465 A20 1.89108 0.00000 0.00001 -0.00000 0.00001 1.89109 A21 1.91614 -0.00000 -0.00001 0.00002 0.00001 1.91615 A22 1.92638 0.00000 0.00000 0.00002 0.00002 1.92640 A23 1.86506 -0.00000 0.00001 -0.00002 -0.00001 1.86505 A24 1.90173 0.00000 -0.00001 0.00001 0.00001 1.90173 A25 1.92789 0.00000 0.00001 0.00001 0.00003 1.92792 A26 1.92661 -0.00001 -0.00001 -0.00005 -0.00006 1.92655 A27 1.94075 -0.00000 -0.00000 -0.00001 -0.00002 1.94073 A28 1.92498 -0.00000 0.00000 -0.00003 -0.00002 1.92495 A29 1.87956 0.00000 -0.00001 0.00001 -0.00000 1.87956 A30 1.92354 0.00000 0.00001 0.00000 0.00001 1.92355 A31 1.90455 0.00000 0.00000 0.00001 0.00001 1.90457 A32 1.88910 0.00000 0.00000 0.00002 0.00002 1.88911 A33 1.92569 -0.00000 0.00000 -0.00001 -0.00001 1.92568 A34 1.93207 0.00000 -0.00000 0.00001 0.00001 1.93208 A35 1.93151 0.00000 -0.00001 0.00001 0.00001 1.93151 A36 1.89361 -0.00000 0.00000 -0.00001 -0.00000 1.89361 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88868 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98743 0.00000 -0.00000 0.00001 0.00001 1.98744 A40 2.14162 -0.00000 0.00001 0.00001 0.00001 2.14163 A41 2.15412 -0.00000 -0.00000 -0.00002 -0.00002 2.15410 A42 1.93215 0.00000 -0.00000 -0.00000 -0.00000 1.93215 A43 2.10157 -0.00000 -0.00001 -0.00001 -0.00002 2.10155 A44 2.24934 0.00000 0.00001 0.00001 0.00002 2.24936 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99133 A46 2.08864 -0.00000 -0.00000 -0.00001 -0.00001 2.08863 A47 2.20319 0.00000 -0.00000 0.00001 0.00000 2.20320 A48 2.11559 0.00000 0.00000 0.00001 0.00001 2.11560 A49 2.09695 -0.00000 -0.00000 -0.00001 -0.00001 2.09694 A50 2.07065 -0.00000 0.00000 -0.00000 -0.00000 2.07065 A51 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A52 2.09711 0.00000 0.00000 0.00001 0.00001 2.09711 A53 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07478 A54 2.09221 0.00000 -0.00000 0.00000 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0.00024 D115 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00385 D116 3.14100 0.00000 0.00001 0.00001 0.00001 3.14101 D117 -0.00398 0.00000 -0.00000 0.00001 0.00000 -0.00397 D118 3.13251 0.00000 0.00000 0.00000 0.00001 3.13251 D119 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D120 -0.00460 0.00000 0.00000 -0.00001 -0.00000 -0.00460 D121 3.11506 0.00000 0.00002 0.00001 0.00003 3.11509 D122 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D123 -0.02154 0.00000 0.00002 0.00001 0.00003 -0.02151 D124 -3.13745 -0.00000 -0.00000 0.00000 0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000701 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-5.591071D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890032 8.121037 6.738502 2 9 0 -1.792106 10.950625 2.998643 3 9 0 2.392158 9.331548 -0.056391 4 8 0 1.183424 8.321437 4.471852 5 7 0 1.088343 11.290894 4.951982 6 7 0 2.381160 11.058543 5.299918 7 7 0 2.201263 12.985628 4.100996 8 7 0 -0.465024 7.306412 6.529110 9 7 0 3.549599 3.957834 12.089615 10 6 0 2.995976 12.106331 4.766531 11 6 0 1.007122 12.431314 4.235685 12 6 0 0.044737 10.326635 5.221223 13 6 0 0.056287 9.133910 4.228843 14 6 0 -1.259245 8.308541 4.411118 15 6 0 -1.275545 7.085598 3.495173 16 6 0 -1.414451 7.886256 5.842429 17 6 0 -2.156181 7.390648 8.102257 18 6 0 -0.862095 7.021167 7.818527 19 6 0 2.796999 4.480326 11.363026 20 6 0 0.073351 6.371380 8.737655 21 6 0 -0.235745 6.211624 10.098217 22 6 0 0.650280 5.592284 10.961481 23 6 0 1.880484 5.116425 10.478665 24 6 0 2.202354 5.273009 9.121783 25 6 0 1.306409 5.893246 8.267205 26 6 0 0.173509 9.633879 2.798810 27 6 0 1.245006 9.243941 1.993851 28 6 0 1.346489 9.726058 0.697697 29 6 0 0.416503 10.596570 0.150056 30 6 0 -0.652975 10.997883 0.943670 31 6 0 -0.751990 10.514467 2.237935 32 1 0 4.063716 12.241449 4.873039 33 1 0 0.067750 12.812402 3.857977 34 1 0 1.017092 7.871441 5.319911 35 1 0 -2.099474 8.960765 4.153386 36 1 0 -2.712609 7.261983 9.019439 37 1 0 -1.176135 6.584864 10.491199 38 1 0 0.401889 5.476535 12.010962 39 1 0 3.151823 4.905560 8.747202 40 1 0 1.553373 6.008839 7.217518 41 1 0 1.993650 8.567801 2.386666 42 1 0 0.530779 10.951971 -0.867344 43 1 0 -1.406640 11.683225 0.573217 44 1 0 -0.909235 10.856079 5.179682 45 1 0 0.184485 9.948776 6.236747 46 1 0 -0.415462 6.444508 3.702488 47 1 0 -2.186695 6.502460 3.645913 48 1 0 -1.233730 7.388902 2.445890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816488 0.000000 3 F 8.691228 5.427957 0.000000 4 O 4.665931 4.235180 4.794408 0.000000 5 N 5.391394 3.496899 5.533784 3.009525 0.000000 6 N 6.203542 4.766934 5.627849 3.100324 1.358831 7 N 7.519440 4.615562 5.538286 4.788340 2.198838 8 N 2.566734 5.244581 7.458786 2.824884 4.558112 9 N 9.350696 12.652221 13.331989 9.092312 10.525082 10 C 7.376742 5.233241 5.596838 4.206851 2.082880 11 C 6.326958 3.399763 5.472548 4.120430 1.349161 12 C 3.972363 2.950122 5.861212 2.424662 1.446168 13 C 4.000637 2.868868 4.884526 1.410533 2.498130 14 C 2.848042 3.042965 5.859857 2.443458 3.833815 15 C 3.768009 3.930879 5.577629 2.920228 5.039324 16 C 1.742242 4.197630 7.167651 2.969313 4.318384 17 C 1.712260 6.233207 9.540337 5.019878 5.971859 18 C 2.547292 6.287833 8.828497 4.132201 5.500169 19 C 8.184334 11.527687 12.413756 8.052704 9.508146 20 C 3.979893 7.575333 9.564241 4.819965 6.289924 21 C 4.688153 8.676655 10.943302 6.174248 7.350914 22 C 6.063163 9.903729 11.764767 7.060298 8.293379 23 C 6.765673 10.172342 11.358542 6.843961 8.324409 24 C 6.302673 9.256559 10.037263 5.652698 7.405620 25 C 4.991002 7.933197 9.070999 4.507321 6.338207 26 C 5.214897 2.374320 3.628496 2.354039 2.866840 27 C 6.393056 3.625801 2.350984 2.644861 3.600708 28 C 7.550863 4.079792 1.348225 4.030359 4.540296 29 C 7.776186 3.621845 2.355019 4.943917 4.898158 30 C 6.845491 2.350057 3.612427 4.794141 4.380023 31 C 5.527643 1.360424 4.068033 3.680434 3.369824 32 H 8.295321 6.282535 5.963297 4.880934 3.124520 33 H 6.249385 2.768345 5.730750 4.668012 2.133880 34 H 4.164170 4.770875 5.738235 0.974355 3.439929 35 H 2.830716 2.321087 6.167209 3.359700 4.028577 36 H 2.443794 7.120632 10.616612 6.081288 6.871942 37 H 4.402273 8.693543 11.468594 6.694457 7.612983 38 H 6.754922 10.770384 12.823545 8.095829 9.170998 39 H 7.132894 9.696967 9.882799 5.815620 7.709354 40 H 4.943146 7.308378 8.040753 3.608831 5.766196 41 H 6.556557 4.514900 2.590491 2.250592 3.849112 42 H 8.807101 4.510172 2.597719 5.987709 5.855792 43 H 7.273264 2.562806 4.511947 5.762760 5.054942 44 H 3.719400 2.354853 6.374939 3.362239 2.056995 45 H 3.611792 3.923765 6.697640 2.600186 2.066123 46 H 4.260473 4.763994 5.508803 2.582871 5.225910 47 H 3.560699 4.512298 6.532740 3.917724 5.946495 48 H 4.658956 3.647354 4.814805 3.288886 5.186334 6 7 8 9 10 6 N 0.000000 7 N 2.276716 0.000000 8 N 4.867254 6.727431 0.000000 9 N 9.893700 12.130008 7.632129 0.000000 10 C 1.326785 1.359290 6.174498 10.969597 0.000000 11 C 2.214739 1.323396 5.804450 11.829973 2.083974 12 C 2.449644 3.602188 3.330492 10.001024 3.476187 13 C 3.202569 4.410556 2.983746 10.039258 4.214993 14 C 4.648120 5.826357 2.474053 10.050519 5.714580 15 C 5.693232 6.874996 3.148091 10.340665 6.713420 16 C 4.976383 6.489189 1.307349 8.893909 6.198262 17 C 6.472559 8.142556 2.311255 7.761389 7.740120 18 C 5.758689 7.666746 1.378994 6.862160 7.075187 19 C 8.955844 11.199649 6.480301 1.169331 10.085102 20 C 6.254079 8.353136 2.458008 5.398624 7.563148 21 C 7.305100 9.369781 3.740274 4.834673 8.580120 22 C 8.057867 10.204574 4.881399 3.514280 9.290452 23 C 7.898029 10.134195 5.088854 2.592959 9.095690 24 C 6.936211 9.202869 4.239291 3.514652 8.142011 25 C 6.053113 8.274052 2.855869 4.836170 7.328832 26 C 3.627524 4.128159 4.442968 11.398882 4.236893 27 C 3.938743 4.399398 5.219846 11.626629 4.352806 28 C 4.901683 4.789350 6.568230 12.957696 4.994188 29 C 5.531218 4.950040 7.231498 14.015783 5.499537 30 C 5.309100 4.697500 6.697718 13.836763 5.399793 31 C 4.414565 4.277772 5.365459 12.591612 4.793232 32 H 2.100592 2.149089 6.899757 10.998252 1.081513 33 H 3.241463 2.154284 6.142860 12.581196 3.146190 34 H 3.466800 5.389149 1.994514 8.219416 4.707070 35 H 5.078512 5.890552 3.324511 10.951031 6.019480 36 H 7.361738 9.005406 3.354900 7.717423 8.610626 37 H 7.721240 9.654600 4.089555 5.638154 8.981366 38 H 8.950667 11.054039 5.843860 3.495814 10.157030 39 H 7.094849 9.369007 4.874998 3.496875 8.229285 40 H 5.464607 7.668641 2.496303 5.650563 6.728139 41 H 3.852401 4.743335 4.979561 10.854492 4.380595 42 H 6.439750 5.622337 8.305977 15.030436 6.257019 43 H 6.089282 5.211376 7.450892 14.726621 6.094746 44 H 3.298809 3.920936 3.823404 10.733785 4.121224 45 H 2.633365 4.225080 2.736682 9.026153 3.836803 46 H 5.626917 7.056367 2.955525 9.604642 6.695248 47 H 6.660250 7.841731 3.453015 10.520280 7.714871 48 H 5.888901 6.772140 4.155766 11.298402 6.747586 11 12 13 14 15 11 C 0.000000 12 C 2.515381 0.000000 13 C 3.431765 1.551627 0.000000 14 C 4.707914 2.535615 1.563676 0.000000 15 C 5.859659 3.902143 2.551006 1.528009 0.000000 16 C 5.394738 2.910426 2.514631 1.500355 2.483941 17 C 7.096843 4.665235 4.789291 3.907881 4.700405 18 C 6.752808 4.300517 4.265317 3.664081 4.343557 19 C 10.826858 8.914932 8.947844 8.912764 9.234510 20 C 7.606737 5.292461 5.287839 4.924157 5.460151 21 C 8.637045 6.387257 6.563123 6.147170 6.741306 22 C 9.598750 7.465341 7.630488 7.343813 7.853951 23 C 9.656353 7.626070 7.650369 7.540731 7.912479 24 C 8.748935 6.738607 6.591890 6.586918 6.858572 25 C 7.686941 5.524922 5.326638 5.223565 5.555221 26 C 3.253485 2.522812 1.519443 2.531569 3.013041 27 C 3.904068 3.609544 2.533841 3.604085 3.642196 28 C 4.466647 4.745266 3.805819 4.752757 4.655423 29 C 4.517464 5.091936 4.348062 5.118580 5.136123 30 C 3.955756 4.385754 3.843151 4.429822 4.712084 31 C 3.280210 3.093552 2.554010 3.137857 3.689431 32 H 3.128104 4.465416 5.111876 6.634384 7.549108 33 H 1.081809 2.835138 3.697158 4.727753 5.893416 34 H 4.687012 2.642573 1.925461 2.489713 3.033711 35 H 4.658585 2.757448 2.164019 1.094444 2.151362 36 H 7.965092 5.605488 5.841293 4.944105 5.710848 37 H 8.836235 6.577539 6.872670 6.320234 7.014628 38 H 10.449411 8.351741 8.605649 8.278723 8.827318 39 H 9.032746 7.174578 6.919310 7.059704 7.206800 40 H 7.101965 4.990445 4.575971 4.590788 4.797713 41 H 4.395320 3.863480 2.732668 3.840176 3.756774 42 H 5.334441 6.139864 5.431539 6.168798 6.102721 43 H 4.449669 5.054779 4.690711 5.112700 5.449145 44 H 2.654227 1.091832 2.191391 2.683868 4.145876 45 H 3.293019 1.092518 2.170742 2.847393 4.224418 46 H 6.176560 4.193955 2.780734 2.165351 1.092574 47 H 6.760149 4.699490 3.506466 2.169708 1.092230 48 H 5.800922 4.238776 2.808579 2.169909 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226755 1.375383 0.000000 19 C 7.733929 6.605799 5.692830 0.000000 20 C 3.590366 2.532479 1.463584 4.229293 0.000000 21 C 4.722866 3.010320 2.498932 3.714118 1.404347 22 C 5.977467 4.391526 3.769237 2.450733 2.425952 23 C 6.326392 5.207117 4.269206 1.423628 2.805666 24 C 5.537554 4.951834 3.761035 2.450534 2.426238 25 C 4.153878 3.776102 2.485141 3.715146 1.403698 26 C 3.852197 6.211771 5.752938 10.333809 6.776710 27 C 4.871096 7.232938 6.580839 10.624601 7.423157 28 C 6.121759 8.517650 7.930983 11.973760 8.804298 29 C 6.565159 8.951768 8.557088 12.992533 9.576891 30 C 5.853197 8.155804 7.944914 12.764946 9.092759 31 C 4.509848 6.791191 6.584700 11.501020 7.751949 32 H 7.065248 8.523218 7.758276 10.196054 8.081830 33 H 5.513791 7.235690 7.077356 11.541146 8.080721 34 H 2.487095 4.247620 3.239967 7.154507 3.849909 35 H 2.115820 4.249949 4.327402 9.799423 5.695753 36 H 3.488312 1.080458 2.219141 6.601954 2.938392 37 H 4.833371 2.704962 2.726199 4.579842 2.163725 38 H 6.867070 5.048319 4.643281 2.673725 3.409286 39 H 6.178439 5.896315 4.631389 2.673810 3.409650 40 H 3.771412 4.056224 2.687100 4.590010 2.152375 41 H 4.901220 7.160641 6.328702 9.895851 6.989054 42 H 7.629127 10.017810 9.635127 14.021408 10.651152 43 H 6.494738 8.699107 8.632834 13.637166 9.852111 44 H 3.084530 4.701652 4.655349 9.623936 5.808370 45 H 2.639332 3.937368 3.488302 7.937752 4.366308 46 H 2.766941 4.825273 4.180167 8.535910 5.059367 47 H 2.708493 4.544096 4.408438 9.406384 5.572326 48 H 3.437513 5.731091 5.398015 10.208913 6.506159 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413012 1.404619 0.000000 24 C 2.789041 2.428036 1.403298 0.000000 25 C 2.414996 2.789302 2.413207 1.384817 0.000000 26 C 8.072215 9.120910 9.072008 7.944394 6.721543 27 C 8.778856 9.700860 9.456864 8.215365 7.112376 28 C 10.159945 11.086842 10.825950 9.566994 8.484663 29 C 10.891239 11.915722 11.783692 10.584019 9.423444 30 C 10.338669 11.457552 11.485908 10.383093 9.139511 31 C 8.975801 10.114075 10.196980 9.142669 7.870501 32 H 9.063478 9.640128 9.324994 8.371120 7.708617 33 H 9.088618 10.145404 10.312496 9.439631 8.297607 34 H 5.211218 6.095607 5.911709 4.755095 3.561390 35 H 6.809719 8.078241 8.404057 7.535930 6.158995 36 H 2.898597 4.227108 5.275344 5.303146 4.311821 37 H 1.085392 2.131237 3.391075 3.874333 3.404043 38 H 2.146050 1.084669 2.159596 3.410345 3.873954 39 H 3.873843 3.410622 2.158409 1.084814 2.147435 40 H 3.397130 3.873804 3.396834 2.142160 1.084526 41 H 8.365990 9.175282 8.798026 7.500735 6.496637 42 H 11.970880 12.986979 12.829934 11.611522 10.470544 43 H 11.046946 12.216648 12.330691 11.278018 10.004096 44 H 6.798274 7.973006 8.294901 7.509515 6.250727 45 H 5.390162 6.443531 6.649955 5.853036 4.672130 46 H 6.402490 7.386141 7.276795 6.131406 4.909722 47 H 6.747074 7.899011 8.071526 7.124638 5.824882 48 H 7.806411 8.904640 8.909991 7.800719 6.525105 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408123 1.386633 0.000000 29 C 2.828731 2.432202 1.386570 0.000000 30 C 2.446452 2.789539 2.382414 1.390920 0.000000 31 C 1.395193 2.379455 2.719841 2.394025 1.385141 32 H 5.122066 5.021942 5.580681 6.189860 6.263670 33 H 3.352019 4.194617 4.598702 4.333615 3.507863 34 H 3.189635 3.605326 4.991290 5.874899 5.631629 35 H 2.730276 3.991156 4.939850 5.003264 4.067491 36 H 7.256156 8.303599 9.581197 9.978816 9.133296 37 H 8.383966 9.227000 10.589779 11.205781 10.531085 38 H 10.109372 10.735302 12.121909 12.918826 12.413016 39 H 8.161539 8.250166 9.554630 10.666794 10.606036 40 H 5.879619 6.152046 7.507902 8.502280 8.313826 41 H 2.149256 1.082560 2.147788 3.406717 3.871971 42 H 3.912249 3.407921 2.148860 1.083730 2.164059 43 H 3.413203 3.872924 3.380195 2.164194 1.083947 44 H 2.886981 4.170043 5.143290 5.207885 4.246125 45 H 3.452346 4.429860 5.664004 6.125462 5.460644 46 H 3.366839 3.676061 4.785584 5.527346 5.329232 47 H 4.011724 4.692718 5.618448 5.979916 5.464728 48 H 2.672974 3.128840 3.895640 4.275892 3.952048 31 32 33 34 35 31 C 0.000000 32 H 5.754760 0.000000 33 H 2.928654 4.162220 0.000000 34 H 4.428749 5.345894 5.239427 0.000000 35 H 2.810455 7.018952 4.429360 3.501484 0.000000 36 H 7.772483 9.375836 8.073305 5.288536 5.190402 37 H 9.150850 9.540268 9.183089 5.762616 6.831203 38 H 11.055508 10.493950 10.972592 7.133317 8.951993 39 H 9.437698 8.346014 9.794599 5.009975 8.069942 40 H 7.100115 7.116448 7.731886 2.712526 5.607680 41 H 3.369001 4.895193 4.887789 3.168992 4.475421 42 H 3.388165 6.862681 5.099437 6.928801 6.007567 43 H 2.136784 6.980321 3.773395 6.552501 4.550759 44 H 2.965687 5.171413 2.555113 3.555061 2.462147 45 H 4.145780 4.707917 3.724584 2.418500 3.245462 46 H 4.338518 7.418743 6.388094 2.589287 3.061169 47 H 4.487426 8.573767 6.703944 3.865311 2.511653 48 H 3.169302 7.582954 5.753450 3.682259 2.477056 36 37 38 39 40 36 H 0.000000 37 H 2.232783 0.000000 38 H 4.673022 2.455246 0.000000 39 H 6.326010 4.959114 4.305842 0.000000 40 H 4.797488 4.301047 4.958464 2.472286 0.000000 41 H 8.236973 8.925415 10.233118 7.430329 5.484457 42 H 11.040111 12.288274 13.994562 11.656262 9.531277 43 H 9.622453 11.154047 13.138332 11.555533 9.225349 44 H 5.559984 6.821050 8.793459 8.039158 5.806286 45 H 4.832741 5.591740 7.306830 6.367221 4.284726 46 H 5.849369 6.832636 8.404510 6.367341 4.052352 47 H 5.452361 6.919968 8.816311 7.554669 5.195011 48 H 6.739046 8.085591 9.890551 8.068865 5.695696 41 42 43 44 45 41 H 0.000000 42 H 4.291018 0.000000 43 H 4.955445 2.522607 0.000000 44 H 4.632915 6.216861 4.706495 0.000000 45 H 4.472505 7.182926 6.133153 1.771103 0.000000 46 H 3.470387 6.488140 6.182145 4.678448 4.366040 47 H 4.829765 6.895818 6.073736 4.789400 4.920570 48 H 3.436465 5.175565 4.688071 4.427215 4.789038 46 47 48 46 H 0.000000 47 H 1.773084 0.000000 48 H 1.772140 1.770305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417284 0.0696921 0.0646232 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8396805256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000275 0.000022 0.000013 Rot= 1.000000 -0.000000 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2912 2739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2433 1395. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 5 cycles NFock= 5 Conv=0.75D-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 0.000000338 0.000001436 0.000000411 2 9 -0.000002709 0.000002442 -0.000001998 3 9 -0.000001353 -0.000001131 -0.000002756 4 8 -0.000000599 0.000002590 -0.000001404 5 7 0.000000110 0.000002916 0.000007500 6 7 0.000000287 -0.000002239 -0.000007031 7 7 -0.000000750 0.000001158 0.000003302 8 7 -0.000003236 0.000001911 0.000000386 9 7 0.000002048 -0.000002643 -0.000004216 10 6 0.000000334 -0.000000914 -0.000000489 11 6 0.000001286 -0.000003683 -0.000008764 12 6 0.000001525 -0.000006780 -0.000000643 13 6 0.000001920 0.000006831 -0.000000048 14 6 -0.000005217 -0.000002174 0.000002860 15 6 -0.000001747 0.000001318 0.000000669 16 6 0.000002650 -0.000000468 0.000000135 17 6 0.000001191 0.000000141 0.000001478 18 6 0.000002326 -0.000001049 0.000001489 19 6 0.000003629 0.000002193 0.000001836 20 6 0.000001661 -0.000000118 -0.000000249 21 6 0.000002536 -0.000000391 -0.000000600 22 6 0.000003988 -0.000001037 -0.000000784 23 6 0.000002208 -0.000002418 -0.000002406 24 6 0.000000652 -0.000001009 -0.000000479 25 6 0.000001196 0.000000599 -0.000000276 26 6 0.000000923 -0.000001966 0.000001346 27 6 -0.000002820 0.000000347 0.000000560 28 6 -0.000005949 0.000002091 0.000001632 29 6 -0.000001277 -0.000000178 -0.000001695 30 6 -0.000002992 0.000000428 0.000002495 31 6 -0.000001135 0.000002482 0.000000243 32 1 0.000000572 -0.000000499 -0.000001834 33 1 0.000000613 0.000001367 0.000000440 34 1 -0.000000972 -0.000000099 -0.000000778 35 1 0.000000422 -0.000000207 0.000002614 36 1 0.000002154 0.000001062 0.000001556 37 1 0.000002572 -0.000000669 0.000000889 38 1 0.000003384 -0.000000678 -0.000000168 39 1 0.000001047 -0.000000942 -0.000001875 40 1 0.000000314 -0.000000698 -0.000000581 41 1 -0.000001292 -0.000000612 -0.000000139 42 1 -0.000003133 0.000000356 0.000000325 43 1 -0.000002260 0.000000958 0.000001128 44 1 0.000000314 -0.000000346 0.000001777 45 1 0.000000911 0.000000731 0.000001500 46 1 -0.000001582 -0.000000120 0.000000130 47 1 -0.000001777 0.000000001 0.000001236 48 1 -0.000002316 -0.000000290 0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008764 RMS 0.000002229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010303 RMS 0.000001496 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 DE= -3.65D-09 DEPred=-5.59D-09 R= 6.54D-01 Trust test= 6.54D-01 RLast= 7.69D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00282 0.00355 0.00730 0.00766 Eigenvalues --- 0.00927 0.01041 0.01189 0.01499 0.01675 Eigenvalues --- 0.01819 0.01841 0.01857 0.02031 0.02047 Eigenvalues --- 0.02120 0.02129 0.02132 0.02161 0.02173 Eigenvalues --- 0.02181 0.02195 0.02208 0.02214 0.02229 Eigenvalues --- 0.02235 0.02241 0.02247 0.02256 0.02270 Eigenvalues --- 0.02371 0.02469 0.02735 0.03726 0.03945 Eigenvalues --- 0.04437 0.04900 0.05129 0.05465 0.05590 Eigenvalues --- 0.05627 0.05897 0.06012 0.06901 0.06979 Eigenvalues --- 0.07559 0.08402 0.08714 0.09572 0.12558 Eigenvalues --- 0.14554 0.15645 0.15733 0.15981 0.15994 Eigenvalues --- 0.15997 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16026 0.16124 0.16416 0.16750 Eigenvalues --- 0.18683 0.18911 0.21060 0.22026 0.22177 Eigenvalues --- 0.22669 0.22853 0.23369 0.23539 0.23760 Eigenvalues --- 0.23970 0.24570 0.24758 0.24887 0.25006 Eigenvalues --- 0.25036 0.25127 0.25419 0.26065 0.26141 Eigenvalues --- 0.29314 0.29766 0.30067 0.30478 0.31664 Eigenvalues --- 0.33142 0.33484 0.34318 0.34482 0.34522 Eigenvalues --- 0.34615 0.34686 0.34854 0.35229 0.35391 Eigenvalues --- 0.35403 0.35439 0.35480 0.35521 0.35631 Eigenvalues --- 0.35759 0.35952 0.36249 0.36416 0.37122 Eigenvalues --- 0.38707 0.39393 0.41503 0.41742 0.42288 Eigenvalues --- 0.43058 0.43850 0.45178 0.45231 0.45729 Eigenvalues --- 0.46491 0.46718 0.46905 0.47177 0.47313 Eigenvalues --- 0.47982 0.48784 0.48854 0.49721 0.50378 Eigenvalues --- 0.51683 0.53048 0.53546 0.55324 0.58205 Eigenvalues --- 0.63091 0.64172 1.22071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.96548486D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.95715 0.04285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 -0.00000 -0.00000 0.00000 0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 -0.00000 0.00000 0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00001 -0.00000 2.56781 R8 2.54954 0.00000 -0.00000 0.00001 0.00001 2.54955 R9 2.73286 0.00000 0.00000 0.00000 0.00000 2.73286 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 -0.00000 -0.00000 -0.00000 2.56869 R12 2.50086 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47053 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0.00000 2.76578 R32 2.69027 0.00000 -0.00000 0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 -0.00000 -0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63653 0.00001 0.00000 0.00001 0.00001 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R47 2.62024 -0.00000 -0.00000 -0.00000 -0.00000 2.62024 R48 2.62846 0.00000 -0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R50 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D115 0.00385 0.00000 -0.00000 -0.00000 -0.00000 0.00385 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00397 -0.00000 -0.00000 0.00000 0.00000 -0.00397 D118 3.13251 0.00000 -0.00000 0.00000 0.00000 3.13252 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11509 0.00000 -0.00000 0.00002 0.00002 3.11511 D122 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02151 0.00000 -0.00000 0.00002 0.00002 -0.02149 D124 -3.13745 -0.00000 -0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-1.634355D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890063 8.121006 6.738531 2 9 0 -1.792131 10.950672 2.998549 3 9 0 2.392205 9.331438 -0.056309 4 8 0 1.183388 8.321484 4.471868 5 7 0 1.088344 11.290923 4.951970 6 7 0 2.381163 11.058537 5.299863 7 7 0 2.201283 12.985624 4.100946 8 7 0 -0.465032 7.306461 6.529142 9 7 0 3.549655 3.957785 12.089543 10 6 0 2.995990 12.106319 4.766479 11 6 0 1.007141 12.431309 4.235612 12 6 0 0.044724 10.326682 5.221235 13 6 0 0.056250 9.133957 4.228864 14 6 0 -1.259288 8.308588 4.411157 15 6 0 -1.275617 7.085649 3.495204 16 6 0 -1.414469 7.886291 5.842466 17 6 0 -2.156203 7.390602 8.102274 18 6 0 -0.862102 7.021167 7.818548 19 6 0 2.797039 4.480316 11.363000 20 6 0 0.073355 6.371377 8.737665 21 6 0 -0.235780 6.211492 10.098203 22 6 0 0.650258 5.592151 10.961454 23 6 0 1.880513 5.116415 10.478651 24 6 0 2.202421 5.273123 9.121793 25 6 0 1.306464 5.893363 8.267228 26 6 0 0.173490 9.633896 2.798827 27 6 0 1.245001 9.243918 1.993909 28 6 0 1.346526 9.725995 0.697743 29 6 0 0.416569 10.596503 0.150049 30 6 0 -0.652925 10.997857 0.943622 31 6 0 -0.751982 10.514483 2.237899 32 1 0 4.063730 12.241431 4.872991 33 1 0 0.067774 12.812411 3.857906 34 1 0 1.017051 7.871490 5.319927 35 1 0 -2.099518 8.960819 4.153451 36 1 0 -2.712636 7.261908 9.019449 37 1 0 -1.176215 6.584623 10.491179 38 1 0 0.401834 5.476302 12.010917 39 1 0 3.151928 4.905767 8.747218 40 1 0 1.553461 6.009047 7.217559 41 1 0 1.993626 8.567780 2.386766 42 1 0 0.530880 10.951868 -0.867360 43 1 0 -1.406571 11.683197 0.573126 44 1 0 -0.909240 10.856139 5.179700 45 1 0 0.184475 9.948829 6.236762 46 1 0 -0.415519 6.444565 3.702477 47 1 0 -2.186753 6.502497 3.645982 48 1 0 -1.233854 7.388954 2.445921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816631 0.000000 3 F 8.691223 5.427960 0.000000 4 O 4.665936 4.235211 4.794334 0.000000 5 N 5.391465 3.496965 5.533760 3.009501 0.000000 6 N 6.203602 4.766977 5.627750 3.100274 1.358829 7 N 7.519519 4.615590 5.538257 4.788307 2.198838 8 N 2.566731 5.244669 7.458719 2.824878 4.558112 9 N 9.350706 12.652325 13.331826 9.092308 10.525109 10 C 7.376810 5.233278 5.596767 4.206815 2.082880 11 C 6.327047 3.399785 5.472494 4.120381 1.349164 12 C 3.972426 2.950209 5.861199 2.424650 1.446170 13 C 4.000658 2.868910 4.884505 1.410533 2.498120 14 C 2.848032 3.043024 5.859853 2.443464 3.833820 15 C 3.767967 3.930885 5.577610 2.920251 5.039326 16 C 1.742241 4.197728 7.167619 2.969309 4.318399 17 C 1.712260 6.233351 9.540301 5.019886 5.971935 18 C 2.547294 6.287953 8.828433 4.132205 5.500210 19 C 8.184343 11.527795 12.413618 8.052711 9.508171 20 C 3.979897 7.575449 9.564152 4.819970 6.289961 21 C 4.688161 8.676817 10.943239 6.174281 7.351029 22 C 6.063172 9.903882 11.764683 7.060327 8.293480 23 C 6.765682 10.172453 11.358416 6.843967 8.324438 24 C 6.302680 9.256627 10.037106 5.652675 7.405573 25 C 4.991007 7.933263 9.070858 4.507292 6.338152 26 C 5.214927 2.374333 3.628496 2.354014 2.866831 27 C 6.393054 3.625808 2.350985 2.644800 3.600680 28 C 7.550881 4.079793 1.348226 4.030296 4.540276 29 C 7.776247 3.621843 2.355018 4.943870 4.898158 30 C 6.845585 2.350051 3.612427 4.794115 4.380041 31 C 5.527731 1.360426 4.068034 3.680424 3.369843 32 H 8.295383 6.282572 5.963225 4.880907 3.124520 33 H 6.249486 2.768360 5.730727 4.667972 2.133885 34 H 4.164161 4.770919 5.738155 0.974355 3.439913 35 H 2.830704 2.321163 6.167254 3.359704 4.028583 36 H 2.443791 7.120783 10.616578 6.081298 6.872029 37 H 4.402285 8.693748 11.468571 6.694514 7.613168 38 H 6.754931 10.770561 12.823478 8.095872 9.171141 39 H 7.132899 9.697000 9.882603 5.815573 7.709248 40 H 4.943152 7.308399 8.040581 3.608759 5.766059 41 H 6.556516 4.514910 2.590493 2.250511 3.849067 42 H 8.807168 4.510170 2.597716 5.987657 5.855794 43 H 7.273388 2.562796 4.511946 5.762741 5.054973 44 H 3.719484 2.354964 6.374955 3.362230 2.056998 45 H 3.611855 3.923861 6.697611 2.600179 2.066128 46 H 4.260452 4.763987 5.508704 2.582884 5.225899 47 H 3.560629 4.512333 6.532743 3.917736 5.946502 48 H 4.658909 3.647315 4.814842 3.288942 5.186352 6 7 8 9 10 6 N 0.000000 7 N 2.276713 0.000000 8 N 4.867240 6.727426 0.000000 9 N 9.893726 12.130031 7.632130 0.000000 10 C 1.326784 1.359290 6.174486 10.969614 0.000000 11 C 2.214740 1.323395 5.804450 11.830014 2.083976 12 C 2.449641 3.602189 3.330496 10.001053 3.476187 13 C 3.202541 4.410541 2.983748 10.039269 4.214977 14 C 4.648107 5.826358 2.474057 10.050524 5.714578 15 C 5.693213 6.874988 3.148108 10.340669 6.713411 16 C 4.976383 6.489203 1.307348 8.893912 6.198268 17 C 6.472631 8.142640 2.311252 7.761402 7.740194 18 C 5.758723 7.666787 1.378994 6.862165 7.075221 19 C 8.955868 11.199670 6.480308 1.169330 10.085118 20 C 6.254112 8.353172 2.458011 5.398627 7.563178 21 C 7.305224 9.369911 3.740282 4.834682 8.580245 22 C 8.057979 10.204690 4.881406 3.514291 9.290563 23 C 7.898057 10.134221 5.088861 2.592958 9.095710 24 C 6.936145 9.202803 4.239294 3.514640 8.141933 25 C 6.053037 8.273982 2.855869 4.836162 7.328749 26 C 3.627479 4.128140 4.442962 11.398865 4.236866 27 C 3.938660 4.399368 5.219798 11.626542 4.352751 28 C 4.901597 4.789320 6.568188 12.957590 4.994125 29 C 5.531157 4.950019 7.231488 14.015718 5.499489 30 C 5.309068 4.697490 6.697741 13.836757 5.399768 31 C 4.414546 4.277763 5.365492 12.591635 4.793219 32 H 2.100593 2.149089 6.899742 10.998259 1.081513 33 H 3.241463 2.154283 6.142871 12.581246 3.146191 34 H 3.466767 5.389127 1.994498 8.219420 4.707046 35 H 5.078502 5.890560 3.324508 10.951030 6.019483 36 H 7.361827 9.005509 3.354898 7.717447 8.610718 37 H 7.721438 9.654811 4.089569 5.638164 8.981571 38 H 8.950828 11.054210 5.843868 3.495834 10.157197 39 H 7.094710 9.368866 4.874997 3.496855 8.229128 40 H 5.464430 7.668479 2.496300 5.650548 6.727957 41 H 3.852297 4.743298 4.979478 10.854362 4.380528 42 H 6.439686 5.622319 8.305966 15.030354 6.256969 43 H 6.089267 5.211376 7.450935 14.726643 6.094733 44 H 3.298812 3.920940 3.823418 10.733823 4.121228 45 H 2.633376 4.225085 2.736687 9.026190 3.836810 46 H 5.626882 7.056336 2.955562 9.604663 6.695218 47 H 6.660231 7.841733 3.453012 10.520250 7.714866 48 H 5.888903 6.772148 4.155789 11.298422 6.747599 11 12 13 14 15 11 C 0.000000 12 C 2.515384 0.000000 13 C 3.431730 1.551621 0.000000 14 C 4.707903 2.535622 1.563683 0.000000 15 C 5.859631 3.902151 2.551018 1.528011 0.000000 16 C 5.394754 2.910443 2.514636 1.500353 2.483937 17 C 7.096940 4.665301 4.789316 3.907877 4.700375 18 C 6.752861 4.300557 4.265335 3.664085 4.343553 19 C 10.826897 8.914961 8.947860 8.912776 9.234528 20 C 7.606787 5.292498 5.287856 4.924164 5.460156 21 C 8.637184 6.387354 6.563172 6.147184 6.741291 22 C 9.598875 7.465425 7.630531 7.343826 7.853943 23 C 9.656396 7.626101 7.650386 7.540742 7.912494 24 C 8.748891 6.738581 6.591877 6.586924 6.858608 25 C 7.686890 5.524888 5.326619 5.223570 5.555259 26 C 3.253436 2.522815 1.519437 2.531581 3.013041 27 C 3.904007 3.609527 2.533820 3.604081 3.642188 28 C 4.466590 4.745261 3.805803 4.752763 4.655411 29 C 4.517424 5.091955 4.348058 5.118603 5.136113 30 C 3.955730 4.385791 3.843158 4.429858 4.712079 31 C 3.280182 3.093591 2.554023 3.137894 3.689433 32 H 3.128105 4.465417 5.111868 6.634385 7.549107 33 H 1.081809 2.835144 3.697129 4.727748 5.893391 34 H 4.686981 2.642561 1.925456 2.489706 3.033725 35 H 4.658582 2.757448 2.164024 1.094443 2.151364 36 H 7.965208 5.605560 5.841318 4.944099 5.710812 37 H 8.836453 6.577690 6.872748 6.320255 7.014597 38 H 10.449588 8.351855 8.605708 8.278739 8.827298 39 H 9.032635 7.174510 6.919273 7.059706 7.206850 40 H 7.101826 4.990348 4.575916 4.590788 4.797779 41 H 4.395253 3.863441 2.732638 3.840155 3.756767 42 H 5.334406 6.139885 5.431535 6.168823 6.102708 43 H 4.449661 5.054830 4.690723 5.112745 5.449141 44 H 2.654239 1.091832 2.191386 2.683879 4.145884 45 H 3.293036 1.092519 2.170740 2.847398 4.224430 46 H 6.176512 4.193958 2.780733 2.165353 1.092574 47 H 6.760136 4.699500 3.506479 2.169711 1.092231 48 H 5.800897 4.238795 2.808610 2.169914 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226758 1.375384 0.000000 19 C 7.733936 6.605809 5.692836 0.000000 20 C 3.590371 2.532483 1.463585 4.229297 0.000000 21 C 4.722876 3.010325 2.498936 3.714118 1.404348 22 C 5.977476 4.391532 3.769241 2.450732 2.425954 23 C 6.326400 5.207127 4.269211 1.423628 2.805670 24 C 5.537557 4.951842 3.761038 2.450535 2.426240 25 C 4.153880 3.776109 2.485143 3.715147 1.403697 26 C 3.852204 6.211794 5.752947 10.333802 6.776713 27 C 4.871070 7.232918 6.580800 10.624529 7.423105 28 C 6.121746 8.517644 7.930951 11.973673 8.804247 29 C 6.565178 8.951807 8.557097 12.992485 9.576880 30 C 5.853244 8.155883 7.944962 12.764953 9.092793 31 C 4.509898 6.791271 6.584756 11.501052 7.751997 32 H 7.065253 8.523285 7.758304 10.196060 8.081851 33 H 5.513817 7.235796 7.077418 11.541193 8.080778 34 H 2.487077 4.247617 3.239964 7.154520 3.849912 35 H 2.115815 4.249941 4.327399 9.799428 5.695753 36 H 3.488311 1.080457 2.219143 6.601970 2.938400 37 H 4.833388 2.704967 2.726206 4.579839 2.163727 38 H 6.867080 5.048325 4.643285 2.673722 3.409287 39 H 6.178438 5.896322 4.631391 2.673812 3.409651 40 H 3.771411 4.056233 2.687102 4.590010 2.152375 41 H 4.901164 7.160578 6.328622 9.895738 6.988959 42 H 7.629148 10.017853 9.635133 14.021347 10.651137 43 H 6.494805 8.699218 8.632908 13.637200 9.852172 44 H 3.084560 4.701734 4.655399 9.623971 5.808415 45 H 2.639348 3.937440 3.488348 7.937787 4.366351 46 H 2.766952 4.825265 4.180185 8.535949 5.059394 47 H 2.708477 4.544029 4.408404 9.406369 5.572299 48 H 3.437511 5.731062 5.398017 10.208946 6.506174 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413013 1.404618 0.000000 24 C 2.789039 2.428033 1.403298 0.000000 25 C 2.414993 2.789299 2.413207 1.384817 0.000000 26 C 8.072251 9.120937 9.072003 7.944356 6.721505 27 C 8.778833 9.700825 9.456797 8.215267 7.112281 28 C 10.159925 11.086804 10.825873 9.566883 8.484561 29 C 10.891265 11.915731 11.783655 10.583943 9.423378 30 C 10.338745 11.457613 11.485923 10.383066 9.139490 31 C 8.975888 10.114150 10.197017 9.142667 7.870499 32 H 9.063597 9.640234 9.325004 8.371028 7.708523 33 H 9.088761 10.145532 10.312547 9.439602 8.297572 34 H 5.211247 6.095633 5.911720 4.755081 3.561366 35 H 6.809728 8.078248 8.404061 7.535928 6.158991 36 H 2.898603 4.227118 5.275360 5.303162 4.311834 37 H 1.085392 2.131235 3.391073 3.874330 3.404041 38 H 2.146050 1.084669 2.159595 3.410342 3.873951 39 H 3.873841 3.410619 2.158409 1.084814 2.147434 40 H 3.397128 3.873800 3.396833 2.142158 1.084525 41 H 8.365920 9.175200 8.797916 7.500597 6.496502 42 H 11.970902 12.986980 12.829886 11.611433 10.470468 43 H 11.047053 12.216740 12.330732 11.278013 10.004096 44 H 6.798379 7.973097 8.294940 7.509501 6.250706 45 H 5.390272 6.443626 6.649992 5.853012 4.672094 46 H 6.402494 7.386152 7.276831 6.131466 4.909786 47 H 6.747009 7.898955 8.071508 7.124656 5.824906 48 H 7.806407 8.904644 8.910021 7.800769 6.525154 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408122 1.386633 0.000000 29 C 2.828733 2.432202 1.386569 0.000000 30 C 2.446454 2.789539 2.382413 1.390921 0.000000 31 C 1.395196 2.379456 2.719841 2.394026 1.385141 32 H 5.122047 5.021895 5.580620 6.189810 6.263645 33 H 3.351982 4.194579 4.598674 4.333603 3.507857 34 H 3.189611 3.605263 4.991226 5.874855 5.631611 35 H 2.730313 3.991188 4.939903 5.003338 4.067574 36 H 7.256182 8.303582 9.581195 9.978863 9.133384 37 H 8.384035 9.227012 10.589799 11.205853 10.531207 38 H 10.109417 10.735284 12.121891 12.918857 12.413102 39 H 8.161474 8.250038 9.554482 10.666677 10.605969 40 H 5.879544 6.151916 7.507764 8.502175 8.313763 41 H 2.149254 1.082561 2.147789 3.406718 3.871972 42 H 3.912251 3.407920 2.148858 1.083730 2.164062 43 H 3.413205 3.872923 3.380194 2.164194 1.083946 44 H 2.886995 4.170046 5.143311 5.207934 4.246191 45 H 3.452347 4.429833 5.663987 6.125474 5.460680 46 H 3.366800 3.675991 4.785500 5.527269 5.329175 47 H 4.011742 4.692726 5.618462 5.979944 5.464763 48 H 2.672999 3.128887 3.895670 4.275898 3.952033 31 32 33 34 35 31 C 0.000000 32 H 5.754750 0.000000 33 H 2.928634 4.162221 0.000000 34 H 4.428746 5.345877 5.239402 0.000000 35 H 2.810527 7.018959 4.429363 3.501472 0.000000 36 H 7.772568 9.375921 8.073430 5.288535 5.190390 37 H 9.150978 9.540469 9.183309 5.762663 6.831222 38 H 11.055606 10.494114 10.972769 7.133355 8.952005 39 H 9.437661 8.345836 9.794508 5.009944 8.069934 40 H 7.100073 7.116253 7.731772 2.712459 5.607671 41 H 3.369003 4.895136 4.887745 3.168905 4.475432 42 H 3.388167 6.862625 5.099434 6.928753 6.007647 43 H 2.136784 6.980305 3.773406 6.552494 4.550851 44 H 2.965747 5.171416 2.555131 3.555052 2.462150 45 H 4.145819 4.707921 3.724603 2.418493 3.245454 46 H 4.338482 7.418721 6.388050 2.589307 3.061171 47 H 4.487459 8.573765 6.703940 3.865306 2.511669 48 H 3.169291 7.582981 5.753418 3.682299 2.477054 36 37 38 39 40 36 H 0.000000 37 H 2.232777 0.000000 38 H 4.673028 2.455243 0.000000 39 H 6.326027 4.959111 4.305840 0.000000 40 H 4.797504 4.301047 4.958461 2.472283 0.000000 41 H 8.236910 8.925376 10.233051 7.430166 5.484289 42 H 11.040162 12.288345 13.994588 11.656129 9.531163 43 H 9.622576 11.154205 13.138452 11.555486 9.225305 44 H 5.560072 6.821212 8.793582 8.039104 5.806209 45 H 4.832819 5.591907 7.306956 6.367154 4.284621 46 H 5.849357 6.832624 8.404509 6.367416 4.052451 47 H 5.452284 6.919874 8.816235 7.554712 5.195080 48 H 6.739006 8.085571 9.890544 8.068931 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.291018 0.000000 43 H 4.955446 2.522609 0.000000 44 H 4.632894 6.216916 4.706579 0.000000 45 H 4.472449 7.182940 6.133207 1.771102 0.000000 46 H 3.470319 6.488055 6.182093 4.678454 4.366057 47 H 4.829761 6.895846 6.073778 4.789418 4.920576 48 H 3.436533 5.175565 4.688039 4.427222 4.789060 46 47 48 46 H 0.000000 47 H 1.773082 0.000000 48 H 1.772139 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417262 0.0696923 0.0646230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8377852675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000038 -0.000018 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1277 227. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 -0.000000169 0.000001024 0.000001666 2 9 0.000000578 0.000000488 0.000001050 3 9 -0.000001674 -0.000000698 -0.000002109 4 8 -0.000002027 -0.000000746 0.000002826 5 7 -0.000000383 -0.000000531 -0.000002280 6 7 0.000000174 0.000001049 0.000001045 7 7 0.000000266 -0.000001160 -0.000002858 8 7 -0.000001705 0.000001165 -0.000000394 9 7 0.000002706 -0.000001726 -0.000002091 10 6 0.000000164 -0.000000702 -0.000001135 11 6 0.000000464 0.000000284 0.000002638 12 6 0.000001242 -0.000005319 -0.000002277 13 6 0.000001161 0.000001775 0.000000424 14 6 -0.000001630 -0.000000280 0.000001930 15 6 -0.000001762 0.000001312 0.000000767 16 6 0.000002056 -0.000000593 0.000001166 17 6 0.000001509 0.000000535 0.000001387 18 6 0.000001304 -0.000000957 0.000001627 19 6 0.000003591 -0.000000277 -0.000001657 20 6 0.000001229 0.000000017 -0.000000328 21 6 0.000002256 -0.000000248 -0.000000327 22 6 0.000002922 -0.000000496 -0.000000662 23 6 0.000001840 -0.000001181 -0.000001015 24 6 0.000001113 -0.000000755 -0.000001210 25 6 0.000001420 0.000000138 -0.000000571 26 6 -0.000002444 0.000001167 -0.000001482 27 6 -0.000000888 0.000000390 -0.000001077 28 6 -0.000005431 0.000001411 0.000000218 29 6 -0.000001628 0.000000042 -0.000001052 30 6 -0.000001422 0.000000038 0.000001674 31 6 -0.000002665 0.000001376 0.000000707 32 1 0.000000579 -0.000001028 -0.000002451 33 1 0.000000376 0.000001204 0.000000513 34 1 0.000000172 -0.000000486 -0.000000350 35 1 -0.000000090 0.000000747 0.000001499 36 1 0.000002129 0.000000833 0.000001892 37 1 0.000002533 -0.000000384 0.000000815 38 1 0.000003300 -0.000000554 -0.000000247 39 1 0.000001138 -0.000000904 -0.000001930 40 1 0.000000478 -0.000000604 -0.000000657 41 1 -0.000002356 0.000000574 -0.000001702 42 1 -0.000003372 0.000000552 0.000000283 43 1 -0.000002471 0.000000900 0.000001293 44 1 -0.000000635 0.000000652 0.000000857 45 1 0.000001124 0.000001057 0.000000715 46 1 -0.000001396 0.000000085 0.000000314 47 1 -0.000001611 0.000000513 0.000001487 48 1 -0.000002064 0.000000300 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004359 RMS 0.000000682 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 DE= -1.39D-09 DEPred=-1.63D-09 R= 8.49D-01 Trust test= 8.49D-01 RLast= 3.15D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00290 0.00344 0.00723 0.00767 Eigenvalues --- 0.00872 0.00943 0.01198 0.01518 0.01678 Eigenvalues --- 0.01795 0.01823 0.01864 0.02028 0.02046 Eigenvalues --- 0.02120 0.02123 0.02132 0.02160 0.02173 Eigenvalues --- 0.02181 0.02195 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02244 0.02246 0.02252 0.02269 Eigenvalues --- 0.02364 0.02480 0.02762 0.03786 0.04400 Eigenvalues --- 0.04844 0.05071 0.05448 0.05566 0.05623 Eigenvalues --- 0.05629 0.05895 0.06034 0.06932 0.06990 Eigenvalues --- 0.07542 0.08450 0.08733 0.09709 0.12678 Eigenvalues --- 0.14684 0.15637 0.15694 0.15971 0.15994 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16018 0.16027 0.16127 0.16418 0.16796 Eigenvalues --- 0.18743 0.19378 0.21184 0.22027 0.22158 Eigenvalues --- 0.22650 0.22861 0.23370 0.23518 0.23761 Eigenvalues --- 0.23956 0.24421 0.24836 0.24930 0.25008 Eigenvalues --- 0.25093 0.25121 0.25419 0.26039 0.26165 Eigenvalues --- 0.29302 0.29727 0.30130 0.30274 0.32150 Eigenvalues --- 0.33153 0.33516 0.34431 0.34488 0.34525 Eigenvalues --- 0.34599 0.34661 0.35147 0.35234 0.35392 Eigenvalues --- 0.35414 0.35436 0.35490 0.35526 0.35574 Eigenvalues --- 0.35762 0.35951 0.36228 0.36613 0.38203 Eigenvalues --- 0.38753 0.39920 0.41471 0.41733 0.42289 Eigenvalues --- 0.43215 0.44030 0.45171 0.45313 0.45642 Eigenvalues --- 0.46493 0.46724 0.46921 0.47196 0.47358 Eigenvalues --- 0.47980 0.48829 0.49072 0.49749 0.50823 Eigenvalues --- 0.52165 0.53061 0.53552 0.55395 0.58085 Eigenvalues --- 0.62911 0.64115 1.22070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.64065947D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12535841D-03 Quartic linear search produced a step of -0.14076. Iteration 1 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23570 0.00000 -0.00000 0.00000 0.00000 3.23571 R3 2.57083 -0.00000 -0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 -0.00000 0.00000 0.00000 2.54778 R5 2.66552 0.00000 -0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56781 0.00000 0.00000 -0.00000 -0.00000 2.56781 R8 2.54955 0.00000 -0.00000 0.00000 0.00000 2.54955 R9 2.73286 0.00000 -0.00000 0.00000 0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47053 -0.00000 0.00000 -0.00000 -0.00000 2.47053 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93214 -0.00000 0.00000 -0.00001 -0.00001 2.93213 R19 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 0.00000 -0.00000 0.00000 0.00000 2.06456 R21 2.95493 0.00000 -0.00000 0.00001 0.00001 2.95494 R22 2.87132 0.00000 0.00000 0.00001 0.00001 2.87133 R23 2.88752 -0.00000 -0.00000 0.00000 0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R27 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 -0.00000 0.00000 0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 0.00000 -0.00000 0.00000 0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 -0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 -0.00000 0.00000 0.00000 2.61693 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R47 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 -0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 -0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 -0.00000 -0.00000 -0.00000 1.55996 A2 1.85412 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12338 -0.00000 0.00000 -0.00000 -0.00000 2.12338 A5 2.23827 0.00000 0.00000 0.00000 0.00000 2.23827 A6 1.77512 0.00000 -0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 -0.00000 -0.00000 -0.00000 1.77907 A8 1.95386 0.00000 -0.00000 0.00000 0.00000 1.95387 A9 2.02280 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 0.00000 -0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13579 0.00000 -0.00000 0.00001 0.00001 2.13580 A14 2.21485 -0.00000 0.00000 -0.00001 -0.00001 2.21484 A15 1.96935 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A17 1.88742 -0.00000 -0.00000 -0.00000 -0.00000 1.88742 A18 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A19 1.90466 0.00000 -0.00000 0.00001 0.00001 1.90466 A20 1.89108 -0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 -0.00000 0.00000 -0.00001 -0.00001 1.91614 A22 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A23 1.86503 0.00000 0.00000 0.00001 0.00002 1.86504 A24 1.90174 0.00000 -0.00000 -0.00000 -0.00001 1.90173 A25 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92793 A26 1.92656 0.00000 -0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 -0.00000 0.00000 0.00000 1.94074 A28 1.92495 0.00000 -0.00000 0.00001 0.00001 1.92496 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 -0.00000 -0.00000 1.92354 A31 1.90457 0.00000 -0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 -0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 -0.00000 0.00000 0.00000 1.93208 A35 1.93152 0.00000 -0.00000 0.00000 0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14163 -0.00000 0.00000 -0.00000 -0.00000 2.14162 A41 2.15411 0.00000 -0.00000 0.00001 0.00000 2.15411 A42 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A43 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A44 2.24937 -0.00000 -0.00000 0.00000 0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 0.00000 -0.00000 0.00000 0.00000 2.08864 A47 2.20320 0.00000 -0.00000 0.00000 0.00000 2.20320 A48 2.11560 -0.00000 -0.00000 0.00000 0.00000 2.11560 A49 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A52 2.09712 -0.00000 -0.00000 0.00000 0.00000 2.09712 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A59 2.08915 -0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09241 A61 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A64 2.08072 0.00000 -0.00000 0.00000 0.00000 2.08072 A65 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A67 2.13515 -0.00000 -0.00000 0.00000 -0.00000 2.13515 A68 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04173 A69 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A70 2.08991 0.00000 0.00000 0.00000 0.00000 2.08992 A71 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10102 A72 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A74 2.13932 0.00000 -0.00000 0.00000 0.00000 2.13932 A75 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 0.00000 -0.00000 0.00000 0.00000 2.12012 A78 2.07991 0.00000 -0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 -0.00000 -0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 -0.00000 -0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14139 -0.00000 -0.00000 0.00001 0.00000 3.14139 A85 3.14170 0.00000 -0.00001 0.00002 0.00002 3.14171 D1 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.13698 -0.00000 0.00000 -0.00001 -0.00001 3.13697 D3 0.00467 -0.00000 -0.00000 -0.00000 -0.00000 0.00467 D4 -3.12167 -0.00000 0.00000 -0.00002 -0.00002 -3.12169 D5 1.23517 0.00000 -0.00000 -0.00000 -0.00001 1.23516 D6 -0.86152 0.00000 -0.00000 0.00001 0.00001 -0.86151 D7 -2.95682 -0.00000 -0.00000 -0.00000 -0.00000 -2.95682 D8 0.01021 -0.00000 -0.00001 -0.00001 -0.00002 0.01019 D9 3.04162 -0.00000 -0.00000 -0.00003 -0.00003 3.04159 D10 -0.01252 0.00000 0.00001 0.00001 0.00003 -0.01250 D11 -3.13604 0.00000 0.00000 0.00001 0.00002 -3.13603 D12 -3.03466 0.00000 0.00000 0.00003 0.00004 -3.03462 D13 0.12500 0.00000 -0.00001 0.00004 0.00003 0.12503 D14 -1.34125 -0.00000 -0.00000 0.00002 0.00001 -1.34124 D15 2.80521 -0.00000 -0.00000 0.00002 0.00001 2.80522 D16 0.76720 0.00000 -0.00000 0.00002 0.00002 0.76722 D17 1.66817 -0.00000 0.00001 -0.00001 -0.00000 1.66817 D18 -0.46855 0.00000 0.00001 -0.00001 0.00000 -0.46855 D19 -2.50656 0.00000 0.00001 -0.00000 0.00000 -2.50655 D20 -0.00510 0.00000 0.00001 0.00001 0.00001 -0.00509 D21 3.12648 0.00000 0.00001 0.00001 0.00001 3.12649 D22 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13337 0.00000 0.00000 -0.00000 -0.00000 -3.13337 D24 0.00858 -0.00000 -0.00001 -0.00001 -0.00002 0.00856 D25 3.13109 -0.00000 0.00000 -0.00001 -0.00001 3.13108 D26 -0.00517 0.00000 -0.00000 0.00000 0.00000 -0.00517 D27 3.14135 0.00000 -0.00000 0.00002 0.00001 3.14136 D28 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D29 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D30 1.22749 0.00000 0.00000 0.00002 0.00002 1.22751 D31 -2.94408 -0.00000 0.00000 0.00001 0.00001 -2.94407 D32 -0.82491 -0.00000 -0.00000 0.00001 0.00001 -0.82490 D33 -2.95184 0.00000 0.00000 0.00002 0.00002 -2.95182 D34 -0.84022 -0.00000 0.00000 0.00001 0.00001 -0.84021 D35 1.27895 -0.00000 -0.00000 0.00001 0.00001 1.27896 D36 -0.87111 0.00000 0.00000 0.00002 0.00002 -0.87109 D37 1.24051 -0.00000 0.00000 0.00001 0.00001 1.24052 D38 -2.92351 -0.00000 -0.00000 0.00001 0.00001 -2.92350 D39 -0.99613 -0.00000 0.00000 -0.00002 -0.00001 -0.99615 D40 1.14326 -0.00000 0.00000 -0.00001 -0.00001 1.14325 D41 -3.08191 -0.00000 0.00000 -0.00001 -0.00001 -3.08192 D42 -3.10146 -0.00000 0.00000 0.00000 0.00000 -3.10146 D43 -0.96207 -0.00000 0.00000 0.00000 0.00000 -0.96207 D44 1.09594 -0.00000 0.00000 0.00000 0.00000 1.09595 D45 1.06172 0.00000 0.00001 0.00000 0.00001 1.06173 D46 -3.08207 0.00000 0.00001 0.00000 0.00001 -3.08206 D47 -1.02406 0.00000 0.00001 0.00000 0.00001 -1.02405 D48 0.02240 0.00000 -0.00000 -0.00000 -0.00000 0.02240 D49 -3.09521 0.00000 0.00000 0.00001 0.00001 -3.09520 D50 2.10600 0.00000 0.00000 -0.00000 -0.00000 2.10600 D51 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D52 -2.07279 -0.00000 -0.00000 -0.00001 -0.00001 -2.07280 D53 1.09278 0.00000 -0.00000 0.00000 0.00000 1.09278 D54 1.02195 0.00000 0.00000 -0.00001 -0.00001 1.02194 D55 3.11830 0.00000 0.00000 -0.00002 -0.00001 3.11828 D56 -1.07091 0.00000 0.00000 -0.00002 -0.00001 -1.07092 D57 -1.11826 -0.00000 0.00000 -0.00002 -0.00002 -1.11827 D58 0.97809 -0.00000 0.00000 -0.00002 -0.00002 0.97807 D59 3.07207 -0.00000 0.00000 -0.00002 -0.00002 3.07205 D60 3.09276 -0.00000 0.00000 -0.00002 -0.00001 3.09274 D61 -1.09408 -0.00000 0.00000 -0.00002 -0.00002 -1.09410 D62 0.99990 -0.00000 0.00000 -0.00002 -0.00002 0.99988 D63 2.28006 -0.00000 -0.00001 0.00003 0.00002 2.28009 D64 -0.86688 -0.00000 -0.00000 0.00001 0.00001 -0.86687 D65 -1.85367 0.00000 -0.00001 0.00003 0.00003 -1.85364 D66 1.28257 0.00000 -0.00000 0.00002 0.00001 1.28258 D67 0.22794 0.00000 -0.00001 0.00003 0.00002 0.22796 D68 -2.91901 0.00000 -0.00000 0.00002 0.00001 -2.91900 D69 -0.00864 0.00000 0.00000 0.00001 0.00001 -0.00863 D70 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D71 3.11606 0.00000 -0.00000 0.00002 0.00002 3.11608 D72 -0.01792 0.00000 -0.00000 0.00001 0.00001 -0.01791 D73 3.00587 0.00000 -0.00001 0.00006 0.00005 3.00592 D74 -0.13578 0.00000 -0.00001 0.00006 0.00005 -0.13573 D75 -0.14372 0.00000 -0.00001 0.00007 0.00006 -0.14366 D76 2.99781 0.00000 -0.00001 0.00007 0.00006 2.99788 D77 3.13747 0.00000 -0.00000 0.00001 0.00001 3.13747 D78 -0.01541 0.00000 -0.00000 0.00001 0.00001 -0.01540 D79 -0.00407 0.00000 -0.00000 0.00001 0.00000 -0.00406 D80 3.12624 0.00000 -0.00000 0.00001 0.00001 3.12625 D81 -3.13885 -0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D82 -0.00336 -0.00000 0.00000 -0.00001 -0.00001 -0.00336 D83 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D84 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D85 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D87 -3.12770 -0.00000 0.00000 -0.00001 -0.00001 -3.12771 D88 0.00859 -0.00000 0.00000 -0.00001 -0.00001 0.00858 D89 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D90 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D91 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D92 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D94 0.00245 0.00000 -0.00000 0.00000 0.00000 0.00246 D95 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 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 -3.13547 -0.00000 -0.00000 0.00000 -0.00000 -3.13547 D99 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00416 0.00000 -0.00000 0.00000 0.00000 0.00416 D101 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D102 0.01463 0.00000 0.00000 0.00000 0.00001 0.01463 D103 -0.00584 -0.00000 -0.00000 -0.00001 -0.00001 -0.00584 D104 3.13349 -0.00000 0.00000 -0.00001 -0.00001 3.13348 D105 0.00858 0.00000 0.00000 -0.00001 -0.00001 0.00857 D106 3.12423 -0.00000 -0.00000 -0.00001 -0.00001 3.12422 D107 -3.10987 0.00000 0.00000 0.00000 0.00000 -3.10987 D108 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D109 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00120 0.00000 0.00000 0.00001 0.00001 0.00121 D111 0.00268 0.00000 -0.00000 0.00000 0.00000 0.00268 D112 -3.13811 0.00000 -0.00000 0.00001 0.00001 -3.13810 D113 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D114 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D115 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D118 3.13252 -0.00000 -0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11511 -0.00000 -0.00000 0.00000 0.00000 3.11511 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02149 -0.00000 -0.00000 0.00000 0.00000 -0.02149 D124 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.891965D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890069 8.120992 6.738528 2 9 0 -1.792118 10.950687 2.998566 3 9 0 2.392188 9.331462 -0.056337 4 8 0 1.183392 8.321469 4.471872 5 7 0 1.088359 11.290910 4.951955 6 7 0 2.381183 11.058515 5.299821 7 7 0 2.201297 12.985591 4.100886 8 7 0 -0.465033 7.306462 6.529153 9 7 0 3.549653 3.957808 12.089577 10 6 0 2.996008 12.106280 4.766405 11 6 0 1.007150 12.431300 4.235601 12 6 0 0.044744 10.326667 5.221231 13 6 0 0.056260 9.133948 4.228858 14 6 0 -1.259285 8.308587 4.411163 15 6 0 -1.275634 7.085646 3.495212 16 6 0 -1.414467 7.886291 5.842472 17 6 0 -2.156214 7.390586 8.102274 18 6 0 -0.862109 7.021156 7.818555 19 6 0 2.797039 4.480341 11.363034 20 6 0 0.073348 6.371370 8.737677 21 6 0 -0.235823 6.211417 10.098199 22 6 0 0.650217 5.592087 10.961457 23 6 0 1.880510 5.116427 10.478677 24 6 0 2.202452 5.273198 9.121835 25 6 0 1.306494 5.893428 8.267264 26 6 0 0.173493 9.633897 2.798820 27 6 0 1.244997 9.243927 1.993888 28 6 0 1.346515 9.726018 0.697727 29 6 0 0.416563 10.596540 0.150048 30 6 0 -0.652922 10.997890 0.943636 31 6 0 -0.751976 10.514498 2.237907 32 1 0 4.063755 12.241375 4.872878 33 1 0 0.067779 12.812421 3.857925 34 1 0 1.017050 7.871479 5.319933 35 1 0 -2.099510 8.960828 4.153461 36 1 0 -2.712648 7.261898 9.019448 37 1 0 -1.176291 6.584482 10.491160 38 1 0 0.401764 5.476187 12.010907 39 1 0 3.151988 4.905900 8.747276 40 1 0 1.553520 6.009160 7.217607 41 1 0 1.993624 8.567783 2.386730 42 1 0 0.530870 10.951918 -0.867355 43 1 0 -1.406566 11.683241 0.573156 44 1 0 -0.909223 10.856122 5.179708 45 1 0 0.184509 9.948818 6.236757 46 1 0 -0.415533 6.444561 3.702471 47 1 0 -2.186768 6.502495 3.646008 48 1 0 -1.233890 7.388946 2.445927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816637 0.000000 3 F 8.691241 5.427958 0.000000 4 O 4.665941 4.235218 4.794366 0.000000 5 N 5.391486 3.496946 5.533751 3.009500 0.000000 6 N 6.203630 4.766954 5.627723 3.100262 1.358828 7 N 7.519541 4.615551 5.538194 4.788298 2.198839 8 N 2.566729 5.244671 7.458754 2.824880 4.558114 9 N 9.350714 12.652326 13.331884 9.092314 10.525113 10 C 7.376836 5.233240 5.596700 4.206795 2.082878 11 C 6.327063 3.399761 5.472481 4.120388 1.349166 12 C 3.972445 2.950204 5.861198 2.424639 1.446170 13 C 4.000672 2.868912 4.884513 1.410533 2.498116 14 C 2.848030 3.043030 5.859871 2.443465 3.833816 15 C 3.767949 3.930897 5.577643 2.920261 5.039326 16 C 1.742241 4.197731 7.167642 2.969308 4.318401 17 C 1.712262 6.233355 9.540330 5.019893 5.971959 18 C 2.547297 6.287959 8.828470 4.132212 5.500229 19 C 8.184351 11.527795 12.413675 8.052716 9.508174 20 C 3.979901 7.575453 9.564196 4.819977 6.289977 21 C 4.688165 8.676838 10.943296 6.174305 7.351090 22 C 6.063177 9.903899 11.764743 7.060348 8.293531 23 C 6.765689 10.172455 11.358471 6.843974 8.324445 24 C 6.302687 9.256614 10.037149 5.652663 7.405536 25 C 4.991014 7.933249 9.070896 4.507276 6.338112 26 C 5.214939 2.374333 3.628498 2.354031 2.866821 27 C 6.393072 3.625807 2.350985 2.644830 3.600672 28 C 7.550896 4.079790 1.348228 4.030327 4.540263 29 C 7.776260 3.621842 2.355018 4.943898 4.898140 30 C 6.845592 2.350049 3.612426 4.794134 4.380017 31 C 5.527740 1.360425 4.068033 3.680438 3.369823 32 H 8.295413 6.282529 5.963127 4.880877 3.124518 33 H 6.249500 2.768351 5.730742 4.667995 2.133889 34 H 4.164162 4.770921 5.738191 0.974355 3.439913 35 H 2.830703 2.321166 6.167262 3.359703 4.028571 36 H 2.443791 7.120783 10.616606 6.081305 6.872051 37 H 4.402289 8.693788 11.468637 6.694554 7.613270 38 H 6.754934 10.770587 12.823545 8.095901 9.171216 39 H 7.132906 9.696974 9.882637 5.815545 7.709175 40 H 4.943161 7.308372 8.040605 3.608716 5.765973 41 H 6.556540 4.514910 2.590490 2.250547 3.849066 42 H 8.807181 4.510169 2.597716 5.987687 5.855774 43 H 7.273391 2.562791 4.511945 5.762758 5.054944 44 H 3.719490 2.354958 6.374956 3.362222 2.056999 45 H 3.611891 3.923860 6.697612 2.600164 2.066125 46 H 4.260444 4.763994 5.508733 2.582890 5.225897 47 H 3.560595 4.512354 6.532783 3.917740 5.946501 48 H 4.658889 3.647331 4.814886 3.288966 5.186361 6 7 8 9 10 6 N 0.000000 7 N 2.276714 0.000000 8 N 4.867248 6.727429 0.000000 9 N 9.893742 12.130050 7.632136 0.000000 10 C 1.326784 1.359290 6.174491 10.969639 0.000000 11 C 2.214740 1.323394 5.804453 11.830018 2.083974 12 C 2.449639 3.602190 3.330490 10.001046 3.476184 13 C 3.202528 4.410522 2.983757 10.039279 4.214953 14 C 4.648099 5.826342 2.474060 10.050533 5.714560 15 C 5.693207 6.874971 3.148115 10.340690 6.713391 16 C 4.976387 6.489201 1.307347 8.893918 6.198268 17 C 6.472667 8.142670 2.311250 7.761409 7.740232 18 C 5.758752 7.666812 1.378995 6.862170 7.075251 19 C 8.955884 11.199686 6.480315 1.169330 10.085140 20 C 6.254141 8.353197 2.458013 5.398631 7.563209 21 C 7.305306 9.369992 3.740287 4.834684 8.580336 22 C 8.058051 10.204762 4.881412 3.514293 9.290647 23 C 7.898077 10.134242 5.088867 2.592959 9.095737 24 C 6.936110 9.202768 4.239298 3.514640 8.141899 25 C 6.052999 8.273944 2.855872 4.836162 7.328711 26 C 3.627456 4.128101 4.442977 11.398886 4.236822 27 C 3.938635 4.399318 5.219828 11.626583 4.352695 28 C 4.901567 4.789255 6.568218 12.957635 4.994058 29 C 5.531123 4.949945 7.231514 14.015754 5.499418 30 C 5.309032 4.697419 6.697756 13.836777 5.399702 31 C 4.414517 4.277711 5.365503 12.591648 4.793168 32 H 2.100592 2.149088 6.899748 10.998297 1.081513 33 H 3.241464 2.154279 6.142876 12.581244 3.146188 34 H 3.466765 5.389123 1.994499 8.219427 4.707038 35 H 5.078488 5.890536 3.324507 10.951036 6.019458 36 H 7.361864 9.005541 3.354896 7.717456 8.610759 37 H 7.721566 9.654941 4.089577 5.638164 8.981712 38 H 8.950930 11.054315 5.843874 3.495836 10.157315 39 H 7.094628 9.368786 4.874999 3.496854 8.229042 40 H 5.464331 7.668387 2.496302 5.650547 6.727856 41 H 3.852279 4.743257 4.979517 10.854416 4.380478 42 H 6.439650 5.622239 8.305992 15.030393 6.256893 43 H 6.089228 5.211302 7.450945 14.726655 6.094666 44 H 3.298812 3.920947 3.823400 10.733806 4.121231 45 H 2.633373 4.225088 2.736685 9.026178 3.836810 46 H 5.626874 7.056316 2.955580 9.604696 6.695194 47 H 6.660224 7.841719 3.453007 10.520257 7.714847 48 H 5.888905 6.772136 4.155801 11.298450 6.747585 11 12 13 14 15 11 C 0.000000 12 C 2.515388 0.000000 13 C 3.431729 1.551616 0.000000 14 C 4.707899 2.535616 1.563687 0.000000 15 C 5.859633 3.902147 2.551023 1.528011 0.000000 16 C 5.394754 2.910441 2.514644 1.500354 2.483936 17 C 7.096960 4.665318 4.789332 3.907878 4.700365 18 C 6.752877 4.300567 4.265351 3.664089 4.343553 19 C 10.826900 8.914954 8.947871 8.912786 9.234549 20 C 7.606801 5.292502 5.287870 4.924169 5.460163 21 C 8.637244 6.387395 6.563205 6.147193 6.741285 22 C 9.598926 7.465456 7.630560 7.343835 7.853943 23 C 9.656403 7.626098 7.650399 7.540751 7.912512 24 C 8.748855 6.738543 6.591871 6.586930 6.858640 25 C 7.686852 5.524847 5.326610 5.223575 5.555290 26 C 3.253427 2.522811 1.519441 2.531590 3.013057 27 C 3.903998 3.609526 2.533828 3.604096 3.642215 28 C 4.466573 4.745258 3.805810 4.752779 4.655443 29 C 4.517397 5.091952 4.348067 5.118622 5.136149 30 C 3.955697 4.385783 3.843163 4.429872 4.712108 31 C 3.280158 3.093584 2.554026 3.137905 3.689453 32 H 3.128103 4.465412 5.111837 6.634362 7.549077 33 H 1.081809 2.835156 3.697145 4.727758 5.893409 34 H 4.686986 2.642549 1.925458 2.489704 3.033733 35 H 4.658569 2.757439 2.164024 1.094443 2.151365 36 H 7.965225 5.605575 5.841333 4.944099 5.710802 37 H 8.836555 6.577767 6.872800 6.320268 7.014579 38 H 10.449664 8.351905 8.605746 8.278749 8.827291 39 H 9.032563 7.174446 6.919251 7.059709 7.206893 40 H 7.101745 4.990270 4.575884 4.590792 4.797829 41 H 4.395250 3.863444 2.732647 3.840173 3.756794 42 H 5.334377 6.139881 5.431543 6.168842 6.102746 43 H 4.449620 5.054819 4.690726 5.112756 5.449168 44 H 2.654244 1.091833 2.191382 2.683867 4.145874 45 H 3.293036 1.092519 2.170741 2.847401 4.224433 46 H 6.176512 4.193951 2.780733 2.165353 1.092575 47 H 6.760137 4.699495 3.506484 2.169712 1.092231 48 H 5.800908 4.238799 2.808623 2.169916 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226760 1.375385 0.000000 19 C 7.733943 6.605815 5.692841 0.000000 20 C 3.590374 2.532485 1.463586 4.229301 0.000000 21 C 4.722882 3.010325 2.498937 3.714120 1.404348 22 C 5.977482 4.391535 3.769243 2.450732 2.425955 23 C 6.326406 5.207133 4.269215 1.423628 2.805673 24 C 5.537561 4.951849 3.761041 2.450537 2.426241 25 C 4.153883 3.776116 2.485145 3.715149 1.403697 26 C 3.852215 6.211811 5.752966 10.333823 6.776734 27 C 4.871090 7.232944 6.580832 10.624570 7.423141 28 C 6.121766 8.517668 7.930983 11.973718 8.804283 29 C 6.565197 8.951827 8.557124 12.992521 9.576910 30 C 5.853255 8.155895 7.944978 12.764973 9.092811 31 C 4.509907 6.791282 6.584771 11.501066 7.752011 32 H 7.065252 8.523330 7.758340 10.196095 8.081892 33 H 5.513822 7.235809 7.077431 11.541190 8.080788 34 H 2.487074 4.247621 3.239969 7.154527 3.849919 35 H 2.115815 4.249941 4.327401 9.799433 5.695755 36 H 3.488311 1.080457 2.219143 6.601978 2.938402 37 H 4.833397 2.704964 2.726208 4.579839 2.163727 38 H 6.867087 5.048325 4.643287 2.673722 3.409288 39 H 6.178441 5.896330 4.631394 2.673814 3.409651 40 H 3.771414 4.056242 2.687106 4.590010 2.152375 41 H 4.901190 7.160613 6.328664 9.895792 6.989006 42 H 7.629167 10.017872 9.635161 14.021386 10.651168 43 H 6.494812 8.699223 8.632919 13.637212 9.852183 44 H 3.084546 4.701735 4.655394 9.623953 5.808406 45 H 2.639356 3.937472 3.488366 7.937775 4.366358 46 H 2.766958 4.825266 4.180196 8.535983 5.059412 47 H 2.708467 4.544000 4.408387 9.406377 5.572289 48 H 3.437511 5.731051 5.398020 10.208975 6.506185 21 22 23 24 25 21 C 0.000000 22 C 1.383420 0.000000 23 C 2.413013 1.404618 0.000000 24 C 2.789037 2.428031 1.403297 0.000000 25 C 2.414991 2.789297 2.413208 1.384817 0.000000 26 C 8.072288 9.120971 9.072025 7.944362 6.721508 27 C 8.778884 9.700875 9.456837 8.215293 7.112304 28 C 10.159974 11.086855 10.825916 9.566913 8.484588 29 C 10.891309 11.915775 11.783690 10.583966 9.423398 30 C 10.338777 11.457644 11.485943 10.383073 9.139495 31 C 8.975918 10.114178 10.197031 9.142666 7.870498 32 H 9.063704 9.640335 9.325042 8.370996 7.708487 33 H 9.088808 10.145571 10.312549 9.439569 8.297538 34 H 5.211269 6.095653 5.911727 4.755072 3.561352 35 H 6.809735 8.078255 8.404066 7.535929 6.158991 36 H 2.898599 4.227118 5.275367 5.303171 4.311844 37 H 1.085392 2.131234 3.391073 3.874329 3.404040 38 H 2.146050 1.084669 2.159594 3.410340 3.873950 39 H 3.873840 3.410617 2.158408 1.084814 2.147434 40 H 3.397126 3.873798 3.396832 2.142157 1.084525 41 H 8.365981 9.175263 8.797969 7.500636 6.496538 42 H 11.970946 12.987025 12.829923 11.611459 10.470491 43 H 11.047078 12.216763 12.330745 11.278013 10.004096 44 H 6.798404 7.973113 8.294925 7.509456 6.250659 45 H 5.390322 6.443661 6.649985 5.852964 4.672044 46 H 6.402498 7.386163 7.276862 6.131512 4.909833 47 H 6.746975 7.898931 8.071511 7.124683 5.824933 48 H 7.806406 8.904651 8.910045 7.800807 6.525189 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446456 2.789536 2.382410 1.390921 0.000000 31 C 1.395197 2.379453 2.719838 2.394027 1.385141 32 H 5.121991 5.021819 5.580528 6.189718 6.263564 33 H 3.351999 4.194595 4.598685 4.333605 3.507850 34 H 3.189626 3.605294 4.991257 5.874882 5.631627 35 H 2.730314 3.991194 4.939909 5.003348 4.067581 36 H 7.256197 8.303607 9.581217 9.978880 9.133391 37 H 8.384088 9.227075 10.589859 11.205908 10.531253 38 H 10.109460 10.735342 12.121949 12.918908 12.413140 39 H 8.161465 8.250051 9.554502 10.666689 10.605964 40 H 5.879530 6.151922 7.507778 8.502183 8.313756 41 H 2.149254 1.082561 2.147787 3.406717 3.871969 42 H 3.912256 3.407921 2.148858 1.083730 2.164063 43 H 3.413207 3.872921 3.380191 2.164194 1.083947 44 H 2.886994 4.170046 5.143310 5.207933 4.246186 45 H 3.452348 4.429836 5.663987 6.125473 5.460675 46 H 3.366808 3.676012 4.785526 5.527298 5.329196 47 H 4.011762 4.692756 5.618500 5.979989 5.464803 48 H 2.673025 3.128925 3.895715 4.275945 3.952072 31 32 33 34 35 31 C 0.000000 32 H 5.754688 0.000000 33 H 2.928636 4.162216 0.000000 34 H 4.428757 5.345863 5.239417 0.000000 35 H 2.810532 7.018930 4.429362 3.501468 0.000000 36 H 7.772576 9.375973 8.073437 5.288539 5.190388 37 H 9.151025 9.540629 9.183394 5.762698 6.831235 38 H 11.055642 10.494255 10.972829 7.133382 8.952013 39 H 9.437648 8.345746 9.794446 5.009921 8.069932 40 H 7.100057 7.116146 7.731705 2.712417 5.607670 41 H 3.369001 4.895064 4.887765 3.168945 4.475440 42 H 3.388168 6.862525 5.099432 6.928781 6.007657 43 H 2.136783 6.980224 3.773387 6.552506 4.550856 44 H 2.965742 5.171419 2.555142 3.555036 2.462134 45 H 4.145817 4.707922 3.724606 2.418476 3.245456 46 H 4.338494 7.418687 6.388067 2.589318 3.061171 47 H 4.487488 8.573737 6.703958 3.865305 2.511677 48 H 3.169320 7.582954 5.753448 3.682319 2.477052 36 37 38 39 40 36 H 0.000000 37 H 2.232761 0.000000 38 H 4.673024 2.455240 0.000000 39 H 6.326039 4.959110 4.305838 0.000000 40 H 4.797518 4.301048 4.958459 2.472280 0.000000 41 H 8.236946 8.925448 10.233121 7.430191 5.484307 42 H 11.040178 12.288399 13.994639 11.656146 9.531175 43 H 9.622576 11.154244 13.138482 11.555475 9.225294 44 H 5.560071 6.821272 8.793615 8.039037 5.806133 45 H 4.832848 5.592001 7.307012 6.367076 4.284526 46 H 5.849360 6.832614 8.404512 6.367476 4.052521 47 H 5.452256 6.919818 8.816197 7.554758 5.195138 48 H 6.738994 8.085558 9.890543 8.068981 5.695823 41 42 43 44 45 41 H 0.000000 42 H 4.291016 0.000000 43 H 4.955443 2.522610 0.000000 44 H 4.632898 6.216914 4.706570 0.000000 45 H 4.472456 7.182937 6.133198 1.771102 0.000000 46 H 3.470343 6.488086 6.182113 4.678443 4.366059 47 H 4.829789 6.895895 6.073818 4.789407 4.920576 48 H 3.436568 5.175615 4.688076 4.427220 4.789070 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 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): 0.2417280 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8368008301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000015 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1277 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2443 2170. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 5 cycles NFock= 5 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 0.000000016 0.000001078 0.000002533 2 9 0.000000293 0.000000419 0.000001308 3 9 -0.000002381 -0.000000419 -0.000001446 4 8 -0.000001299 -0.000000521 -0.000001241 5 7 -0.000001866 0.000001643 -0.000000954 6 7 0.000000949 0.000000130 -0.000001392 7 7 0.000000584 -0.000000614 -0.000000915 8 7 0.000000054 0.000000335 -0.000000575 9 7 0.000003076 -0.000001329 -0.000001656 10 6 0.000001845 -0.000000296 -0.000000905 11 6 -0.000000128 -0.000001831 0.000000716 12 6 0.000000112 -0.000001308 -0.000000354 13 6 -0.000000286 -0.000000319 0.000001550 14 6 -0.000000705 0.000000348 0.000000839 15 6 -0.000001383 0.000000960 0.000001008 16 6 0.000001584 -0.000000345 0.000001269 17 6 0.000001368 0.000000476 0.000001031 18 6 0.000001033 0.000000017 0.000001291 19 6 0.000002777 -0.000001021 -0.000002707 20 6 0.000001311 0.000000069 -0.000000378 21 6 0.000002187 -0.000000360 -0.000000017 22 6 0.000002575 -0.000000330 -0.000000500 23 6 0.000002080 -0.000000729 -0.000000775 24 6 0.000001366 -0.000000656 -0.000001401 25 6 0.000001234 -0.000000115 -0.000000623 26 6 -0.000001540 0.000000113 -0.000000536 27 6 -0.000001656 0.000000157 -0.000000354 28 6 -0.000003746 0.000000629 -0.000000250 29 6 -0.000002165 0.000000240 -0.000000323 30 6 -0.000001574 0.000000182 0.000001065 31 6 -0.000002946 0.000001008 0.000001317 32 1 0.000000712 -0.000000822 -0.000002052 33 1 -0.000000039 0.000000532 0.000000358 34 1 -0.000000250 -0.000000245 -0.000000587 35 1 -0.000000585 0.000000682 0.000001466 36 1 0.000001825 0.000000580 0.000001851 37 1 0.000002563 -0.000000254 0.000000875 38 1 0.000003209 -0.000000475 -0.000000306 39 1 0.000001101 -0.000000874 -0.000002009 40 1 0.000000559 -0.000000499 -0.000000862 41 1 -0.000001885 -0.000000190 -0.000000975 42 1 -0.000003404 0.000000532 0.000000208 43 1 -0.000002394 0.000000783 0.000001401 44 1 0.000000037 0.000000646 0.000001023 45 1 0.000000760 0.000000362 0.000000349 46 1 -0.000001424 0.000000219 0.000000369 47 1 -0.000001556 0.000000734 0.000001442 48 1 -0.000001994 0.000000680 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003746 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001317 RMS 0.000000323 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 DE= -4.85D-10 DEPred=-3.89D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.72D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00216 0.00291 0.00332 0.00594 0.00745 Eigenvalues --- 0.00774 0.00939 0.01204 0.01527 0.01671 Eigenvalues --- 0.01770 0.01823 0.01867 0.02025 0.02047 Eigenvalues --- 0.02120 0.02121 0.02132 0.02152 0.02173 Eigenvalues --- 0.02181 0.02196 0.02207 0.02214 0.02225 Eigenvalues --- 0.02232 0.02245 0.02248 0.02253 0.02273 Eigenvalues --- 0.02386 0.02475 0.02789 0.03825 0.04421 Eigenvalues --- 0.04880 0.05090 0.05462 0.05584 0.05624 Eigenvalues --- 0.05686 0.05906 0.06091 0.06978 0.06995 Eigenvalues --- 0.07855 0.08644 0.08919 0.09541 0.12503 Eigenvalues --- 0.14501 0.15644 0.15771 0.15964 0.15994 Eigenvalues --- 0.15998 0.15999 0.16003 0.16008 0.16018 Eigenvalues --- 0.16020 0.16051 0.16125 0.16407 0.16748 Eigenvalues --- 0.19152 0.19388 0.21057 0.22015 0.22044 Eigenvalues --- 0.22661 0.22893 0.23354 0.23407 0.23763 Eigenvalues --- 0.23876 0.24515 0.24793 0.24899 0.25009 Eigenvalues --- 0.25074 0.25193 0.25767 0.26133 0.26273 Eigenvalues --- 0.29283 0.29850 0.30056 0.31063 0.32728 Eigenvalues --- 0.33476 0.33844 0.34460 0.34516 0.34565 Eigenvalues --- 0.34623 0.34666 0.35035 0.35228 0.35391 Eigenvalues --- 0.35410 0.35438 0.35483 0.35524 0.35638 Eigenvalues --- 0.35921 0.35958 0.36215 0.36749 0.38299 Eigenvalues --- 0.39161 0.39913 0.41539 0.41732 0.42297 Eigenvalues --- 0.43303 0.44413 0.45177 0.45309 0.45699 Eigenvalues --- 0.46580 0.46749 0.46945 0.47124 0.47313 Eigenvalues --- 0.48020 0.48794 0.49263 0.49757 0.51450 Eigenvalues --- 0.52108 0.53117 0.53547 0.55217 0.58553 Eigenvalues --- 0.62821 0.65679 1.22173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.54489823D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15951499D-03 Quartic linear search produced a step of 0.11160. Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23571 -0.00000 0.00000 0.00000 0.00000 3.23571 R3 2.57083 -0.00000 -0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56781 0.00000 -0.00000 0.00000 0.00000 2.56781 R8 2.54955 -0.00000 0.00000 -0.00000 0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 -0.00000 -0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 -0.00000 0.00000 0.00000 2.56869 R12 2.50085 0.00000 -0.00000 0.00000 0.00000 2.50085 R13 2.47053 -0.00000 -0.00000 -0.00000 -0.00000 2.47053 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 -0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 -0.00000 0.00000 0.00000 2.04376 R17 2.04432 0.00000 -0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 -0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 -0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 -0.00000 -0.00000 -0.00000 2.65185 R40 2.61693 -0.00000 0.00000 -0.00000 -0.00000 2.61693 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04574 -0.00000 -0.00000 0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 -0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 -0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 -0.00000 -0.00000 -0.00000 1.91533 A4 2.12338 -0.00000 -0.00000 -0.00000 -0.00000 2.12338 A5 2.23827 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 0.00000 -0.00000 0.00000 0.00000 1.77512 A7 1.77907 0.00000 -0.00000 0.00000 0.00000 1.77907 A8 1.95387 -0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 -0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 -0.00000 -0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 -0.00000 0.00000 0.00000 1.96935 A16 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88742 -0.00000 -0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A19 1.90466 0.00000 0.00000 0.00001 0.00001 1.90467 A20 1.89108 -0.00000 -0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 0.00000 -0.00000 0.00001 0.00001 1.91614 A22 1.92640 -0.00000 -0.00000 -0.00000 -0.00000 1.92640 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A25 1.92793 -0.00000 -0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 0.00000 0.00000 -0.00000 0.00000 1.92657 A27 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A29 1.87955 0.00000 -0.00000 -0.00000 -0.00000 1.87955 A30 1.92354 0.00000 -0.00000 0.00000 0.00000 1.92355 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 -0.00000 0.00000 0.00000 1.88911 A33 1.92568 -0.00000 -0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 -0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 0.00000 -0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 0.00000 -0.00000 0.00000 0.00000 1.88867 A39 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0.00000 2.09635 A58 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 -0.00000 -0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A65 2.09173 -0.00000 -0.00000 -0.00000 -0.00000 2.09173 A66 2.10606 0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 -0.00000 -0.00000 0.00000 0.00000 2.13515 A68 2.04173 0.00000 -0.00000 0.00000 -0.00000 2.04173 A69 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A71 2.10102 0.00000 -0.00000 0.00000 -0.00000 2.10102 A72 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A73 2.07486 0.00000 -0.00000 0.00000 0.00000 2.07487 A74 2.13932 0.00000 0.00000 0.00000 0.00000 2.13932 A75 2.06178 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 A76 2.10128 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D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11511 -0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02149 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D124 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.255211D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890065 8.121024 6.738543 2 9 0 -1.792114 10.950693 2.998571 3 9 0 2.392187 9.331464 -0.056335 4 8 0 1.183382 8.321453 4.471864 5 7 0 1.088360 11.290903 4.951947 6 7 0 2.381185 11.058505 5.299811 7 7 0 2.201307 12.985570 4.100860 8 7 0 -0.465042 7.306457 6.529155 9 7 0 3.549662 3.957822 12.089580 10 6 0 2.996016 12.106262 4.766385 11 6 0 1.007157 12.431288 4.235582 12 6 0 0.044745 10.326659 5.221227 13 6 0 0.056256 9.133941 4.228858 14 6 0 -1.259293 8.308584 4.411166 15 6 0 -1.275642 7.085642 3.495219 16 6 0 -1.414472 7.886293 5.842477 17 6 0 -2.156212 7.390609 8.102285 18 6 0 -0.862113 7.021161 7.818561 19 6 0 2.797046 4.480350 11.363034 20 6 0 0.073344 6.371371 8.737680 21 6 0 -0.235850 6.211362 10.098190 22 6 0 0.650194 5.592034 10.961446 23 6 0 1.880514 5.116432 10.478678 24 6 0 2.202477 5.273256 9.121847 25 6 0 1.306515 5.893484 8.267278 26 6 0 0.173486 9.633889 2.798819 27 6 0 1.244990 9.243920 1.993886 28 6 0 1.346513 9.726019 0.697728 29 6 0 0.416569 10.596552 0.150054 30 6 0 -0.652915 10.997902 0.943644 31 6 0 -0.751976 10.514501 2.237911 32 1 0 4.063764 12.241349 4.872851 33 1 0 0.067789 12.812415 3.857907 34 1 0 1.017039 7.871457 5.319921 35 1 0 -2.099514 8.960828 4.153463 36 1 0 -2.712640 7.261942 9.019466 37 1 0 -1.176340 6.584375 10.491145 38 1 0 0.401722 5.476090 12.010887 39 1 0 3.152033 4.906003 8.747296 40 1 0 1.553561 6.009257 7.217630 41 1 0 1.993613 8.567770 2.386725 42 1 0 0.530881 10.951941 -0.867345 43 1 0 -1.406554 11.683262 0.573170 44 1 0 -0.909222 10.856116 5.179706 45 1 0 0.184513 9.948818 6.236756 46 1 0 -0.415542 6.444556 3.702482 47 1 0 -2.186776 6.502491 3.646017 48 1 0 -1.233896 7.388938 2.445933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816628 0.000000 3 F 8.691244 5.427958 0.000000 4 O 4.665938 4.235218 4.794363 0.000000 5 N 5.391468 3.496934 5.533737 3.009508 0.000000 6 N 6.203613 4.766943 5.627707 3.100271 1.358828 7 N 7.519524 4.615536 5.538158 4.788298 2.198839 8 N 2.566729 5.244673 7.458759 2.824883 4.558120 9 N 9.350718 12.652322 13.331880 9.092313 10.525107 10 C 7.376820 5.233229 5.596672 4.206799 2.082881 11 C 6.327047 3.399746 5.472455 4.120391 1.349166 12 C 3.972427 2.950197 5.861191 2.424643 1.446171 13 C 4.000665 2.868913 4.884513 1.410533 2.498116 14 C 2.848030 3.043035 5.859877 2.443463 3.833816 15 C 3.767960 3.930907 5.577654 2.920251 5.039324 16 C 1.742242 4.197733 7.167646 2.969308 4.318400 17 C 1.712262 6.233351 9.540332 5.019892 5.971949 18 C 2.547298 6.287959 8.828474 4.132214 5.500229 19 C 8.184355 11.527791 12.413670 8.052715 9.508169 20 C 3.979902 7.575453 9.564197 4.819978 6.289978 21 C 4.688166 8.676855 10.943308 6.174322 7.351129 22 C 6.063178 9.903912 11.764751 7.060361 8.293562 23 C 6.765693 10.172452 11.358468 6.843973 8.324443 24 C 6.302690 9.256595 10.037134 5.652646 7.405498 25 C 4.991017 7.933230 9.070883 4.507256 6.338071 26 C 5.214933 2.374333 3.628498 2.354030 2.866818 27 C 6.393070 3.625806 2.350985 2.644828 3.600666 28 C 7.550896 4.079789 1.348229 4.030325 4.540251 29 C 7.776262 3.621843 2.355019 4.943897 4.898122 30 C 6.845591 2.350048 3.612426 4.794132 4.379997 31 C 5.527734 1.360425 4.068034 3.680437 3.369812 32 H 8.295398 6.282517 5.963092 4.880879 3.124521 33 H 6.249489 2.768339 5.730718 4.668001 2.133891 34 H 4.164160 4.770922 5.738186 0.974355 3.439928 35 H 2.830703 2.321171 6.167264 3.359701 4.028569 36 H 2.443791 7.120774 10.616607 6.081303 6.872034 37 H 4.402291 8.693823 11.468662 6.694585 7.613343 38 H 6.754935 10.770609 12.823560 8.095922 9.171268 39 H 7.132909 9.696942 9.882610 5.815514 7.709109 40 H 4.943167 7.308337 8.040580 3.608673 5.765893 41 H 6.556540 4.514909 2.590488 2.250545 3.849064 42 H 8.807184 4.510168 2.597719 5.987685 5.855753 43 H 7.273388 2.562789 4.511947 5.762755 5.054922 44 H 3.719468 2.354950 6.374950 3.362224 2.057000 45 H 3.611876 3.923856 6.697607 2.600173 2.066124 46 H 4.260455 4.764001 5.508746 2.582876 5.225893 47 H 3.560615 4.512366 6.532794 3.917731 5.946500 48 H 4.658899 3.647344 4.814897 3.288954 5.186358 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867254 6.727433 0.000000 9 N 9.893735 12.130042 7.632138 0.000000 10 C 1.326784 1.359290 6.174497 10.969630 0.000000 11 C 2.214738 1.323394 5.804458 11.830014 2.083975 12 C 2.449638 3.602192 3.330492 10.001040 3.476186 13 C 3.202528 4.410519 2.983758 10.039275 4.214952 14 C 4.648100 5.826340 2.474059 10.050533 5.714560 15 C 5.693204 6.874964 3.148110 10.340689 6.713386 16 C 4.976387 6.489199 1.307346 8.893919 6.198267 17 C 6.472657 8.142663 2.311250 7.761413 7.740224 18 C 5.758753 7.666813 1.378995 6.862172 7.075252 19 C 8.955878 11.199681 6.480316 1.169330 10.085133 20 C 6.254142 8.353199 2.458013 5.398633 7.563211 21 C 7.305348 9.370037 3.740291 4.834684 8.580382 22 C 8.058086 10.204801 4.881414 3.514292 9.290685 23 C 7.898074 10.134239 5.088868 2.592959 9.095733 24 C 6.936065 9.202722 4.239294 3.514642 8.141850 25 C 6.052951 8.273897 2.855868 4.836164 7.328661 26 C 3.627454 4.128090 4.442979 11.398883 4.236817 27 C 3.938629 4.399298 5.219831 11.626581 4.352683 28 C 4.901554 4.789222 6.568223 12.957633 4.994034 29 C 5.531104 4.949905 7.231521 14.015751 5.499389 30 C 5.309013 4.697384 6.697760 13.836772 5.399676 31 C 4.414507 4.277691 5.365506 12.591644 4.793154 32 H 2.100593 2.149088 6.899753 10.998286 1.081513 33 H 3.241464 2.154277 6.142886 12.581244 3.146188 34 H 3.466782 5.389133 1.994501 8.219428 4.707051 35 H 5.078487 5.890533 3.324508 10.951037 6.019456 36 H 7.361846 9.005525 3.354896 7.717463 8.610743 37 H 7.721643 9.655026 4.089585 5.638162 8.981796 38 H 8.950987 11.054380 5.843878 3.495834 10.157379 39 H 7.094550 9.368705 4.874993 3.496859 8.228956 40 H 5.464238 7.668297 2.496294 5.650548 6.727760 41 H 3.852278 4.743242 4.979521 10.854414 4.380470 42 H 6.439627 5.622191 8.306000 15.030390 6.256857 43 H 6.089206 5.211263 7.450948 14.726649 6.094637 44 H 3.298812 3.920953 3.823400 10.733800 4.121236 45 H 2.633370 4.225088 2.736694 9.026174 3.836809 46 H 5.626870 7.056306 2.955572 9.604692 6.695187 47 H 6.660222 7.841713 3.453001 10.520257 7.714843 48 H 5.888901 6.772126 4.155796 11.298447 6.747577 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551614 0.000000 14 C 4.707899 2.535614 1.563687 0.000000 15 C 5.859628 3.902143 2.551020 1.528010 0.000000 16 C 5.394754 2.910438 2.514643 1.500354 2.483936 17 C 7.096953 4.665308 4.789328 3.907877 4.700369 18 C 6.752879 4.300565 4.265350 3.664089 4.343552 19 C 10.826896 8.914948 8.947867 8.912785 9.234546 20 C 7.606804 5.292500 5.287869 4.924168 5.460159 21 C 8.637286 6.387423 6.563220 6.147196 6.741273 22 C 9.598961 7.465478 7.630571 7.343837 7.853932 23 C 9.656402 7.626094 7.650395 7.540750 7.912509 24 C 8.748816 6.738511 6.591851 6.586925 6.858644 25 C 7.686810 5.524811 5.326588 5.223569 5.555296 26 C 3.253419 2.522809 1.519441 2.531591 3.013057 27 C 3.903983 3.609521 2.533828 3.604099 3.642218 28 C 4.466548 4.745251 3.805811 4.752785 4.655453 29 C 4.517365 5.091943 4.348068 5.118631 5.136166 30 C 3.955666 4.385773 3.843163 4.429880 4.712123 31 C 3.280139 3.093578 2.554027 3.137910 3.689462 32 H 3.128104 4.465414 5.111833 6.634360 7.549069 33 H 1.081809 2.835164 3.697149 4.727762 5.893410 34 H 4.686998 2.642559 1.925458 2.489699 3.033715 35 H 4.658567 2.757437 2.164023 1.094443 2.151365 36 H 7.965210 5.605558 5.841326 4.944098 5.710810 37 H 8.836634 6.577824 6.872831 6.320278 7.014563 38 H 10.449722 8.351942 8.605765 8.278753 8.827276 39 H 9.032494 7.174393 6.919218 7.059700 7.206902 40 H 7.101665 4.990202 4.575843 4.590784 4.797847 41 H 4.395240 3.863441 2.732646 3.840174 3.756793 42 H 5.334339 6.139871 5.431545 6.168852 6.102767 43 H 4.449585 5.054807 4.690726 5.112764 5.449186 44 H 2.654250 1.091834 2.191381 2.683864 4.145870 45 H 3.293037 1.092519 2.170744 2.847406 4.224435 46 H 6.176506 4.193945 2.780729 2.165352 1.092575 47 H 6.760135 4.699493 3.506483 2.169712 1.092232 48 H 5.800901 4.238795 2.808620 2.169916 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226760 1.375385 0.000000 19 C 7.733944 6.605820 5.692843 0.000000 20 C 3.590373 2.532487 1.463586 4.229303 0.000000 21 C 4.722884 3.010324 2.498938 3.714120 1.404348 22 C 5.977484 4.391535 3.769244 2.450733 2.425955 23 C 6.326406 5.207137 4.269217 1.423629 2.805675 24 C 5.537558 4.951854 3.761042 2.450537 2.426242 25 C 4.153880 3.776120 2.485146 3.715150 1.403697 26 C 3.852214 6.211808 5.752967 10.333819 6.776733 27 C 4.871092 7.232944 6.580834 10.624567 7.423143 28 C 6.121770 8.517669 7.930986 11.973715 8.804285 29 C 6.565203 8.951830 8.557129 12.992518 9.576913 30 C 5.853259 8.155894 7.944980 12.764968 9.092812 31 C 4.509909 6.791279 6.584771 11.501062 7.752011 32 H 7.065250 8.523323 7.758340 10.196086 8.081893 33 H 5.513827 7.235807 7.077438 11.541191 8.080796 34 H 2.487072 4.247621 3.239972 7.154527 3.849921 35 H 2.115816 4.249941 4.327403 9.799434 5.695756 36 H 3.488311 1.080457 2.219144 6.601985 2.938405 37 H 4.833405 2.704960 2.726210 4.579838 2.163728 38 H 6.867089 5.048324 4.643287 2.673722 3.409288 39 H 6.178435 5.896335 4.631394 2.673815 3.409651 40 H 3.771409 4.056250 2.687108 4.590009 2.152375 41 H 4.901191 7.160614 6.328666 9.895789 6.989008 42 H 7.629175 10.017875 9.635166 14.021383 10.651172 43 H 6.494816 8.699221 8.632920 13.637206 9.852183 44 H 3.084541 4.701722 4.655390 9.623948 5.808403 45 H 2.639359 3.937464 3.488368 7.937771 4.366360 46 H 2.766956 4.825269 4.180192 8.535977 5.059405 47 H 2.708468 4.544009 4.408387 9.406376 5.572285 48 H 3.437511 5.731055 5.398019 10.208970 6.506181 21 22 23 24 25 21 C 0.000000 22 C 1.383420 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414990 2.789296 2.413208 1.384817 0.000000 26 C 8.072303 9.120983 9.072023 7.944344 6.721490 27 C 8.778898 9.700886 9.456836 8.215278 7.112289 28 C 10.159989 11.086866 10.825915 9.566899 8.484575 29 C 10.891325 11.915787 11.783689 10.583951 9.423384 30 C 10.338792 11.457655 11.485940 10.383055 9.139478 31 C 8.975934 10.114190 10.197029 9.142648 7.870480 32 H 9.063752 9.640376 9.325038 8.370943 7.708434 33 H 9.088853 10.145608 10.312553 9.439538 8.297506 34 H 5.211286 6.095666 5.911728 4.755055 3.561332 35 H 6.809742 8.078261 8.404067 7.535924 6.158986 36 H 2.898596 4.227118 5.275375 5.303181 4.311853 37 H 1.085392 2.131232 3.391072 3.874327 3.404040 38 H 2.146050 1.084669 2.159594 3.410339 3.873949 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873797 3.396831 2.142155 1.084525 41 H 8.365995 9.175273 8.797968 7.500622 6.496523 42 H 11.970962 12.987037 12.829922 11.611445 10.470479 43 H 11.047093 12.216774 12.330741 11.277995 10.004078 44 H 6.798431 7.973133 8.294920 7.509426 6.250625 45 H 5.390358 6.443689 6.649983 5.852932 4.672006 46 H 6.402480 7.386146 7.276855 6.131516 4.909840 47 H 6.746956 7.898914 8.071509 7.124695 5.824949 48 H 7.806396 8.904640 8.910040 7.800807 6.525192 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828739 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379453 2.719838 2.394029 1.385141 32 H 5.121984 5.021804 5.580501 6.189685 6.263536 33 H 3.351994 4.194584 4.598663 4.333574 3.507819 34 H 3.189624 3.605292 4.991254 5.874882 5.631625 35 H 2.730311 3.991193 4.939911 5.003354 4.067586 36 H 7.256191 8.303605 9.581217 9.978880 9.133387 37 H 8.384118 9.227103 10.589887 11.205939 10.531284 38 H 10.109479 10.735360 12.121967 12.918928 12.413159 39 H 8.161435 8.250023 9.554475 10.666662 10.605934 40 H 5.879495 6.151892 7.507751 8.502157 8.313725 41 H 2.149254 1.082560 2.147787 3.406717 3.871967 42 H 3.912257 3.407921 2.148858 1.083730 2.164063 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886991 4.170043 5.143304 5.207926 4.246176 45 H 3.452349 4.429835 5.663983 6.125467 5.460668 46 H 3.366809 3.676017 4.785539 5.527316 5.329211 47 H 4.011762 4.692759 5.618511 5.980008 5.464821 48 H 2.673025 3.128926 3.895726 4.275966 3.952092 31 32 33 34 35 31 C 0.000000 32 H 5.754674 0.000000 33 H 2.928619 4.162217 0.000000 34 H 4.428757 5.345874 5.239431 0.000000 35 H 2.810534 7.018927 4.429366 3.501465 0.000000 36 H 7.772570 9.375957 8.073428 5.288539 5.190388 37 H 9.151057 9.540717 9.183473 5.762729 6.831251 38 H 11.055662 10.494324 10.972887 7.133402 8.952021 39 H 9.437618 8.345651 9.794388 5.009891 8.069922 40 H 7.100024 7.116045 7.731638 2.712369 5.607660 41 H 3.369000 4.895052 4.887759 3.168941 4.475438 42 H 3.388169 6.862484 5.099395 6.928780 6.007664 43 H 2.136782 6.980193 3.773350 6.552504 4.550862 44 H 2.965736 5.171424 2.555153 3.555044 2.462131 45 H 4.145814 4.707922 3.724612 2.418495 3.245460 46 H 4.338503 7.418676 6.388066 2.589294 3.061171 47 H 4.487498 8.573731 6.703961 3.865288 2.511680 48 H 3.169332 7.582944 5.753448 3.682301 2.477053 36 37 38 39 40 36 H 0.000000 37 H 2.232745 0.000000 38 H 4.673020 2.455238 0.000000 39 H 6.326050 4.959108 4.305838 0.000000 40 H 4.797531 4.301048 4.958458 2.472278 0.000000 41 H 8.236945 8.925474 10.233137 7.430164 5.484277 42 H 11.040179 12.288431 13.994659 11.656119 9.531151 43 H 9.622570 11.154276 13.138501 11.555444 9.225263 44 H 5.560051 6.821327 8.793650 8.038988 5.806073 45 H 4.832833 5.592068 7.307056 6.367022 4.284455 46 H 5.849367 6.832592 8.404489 6.367486 4.052545 47 H 5.452270 6.919788 8.816171 7.554780 5.195173 48 H 6.739002 8.085546 9.890529 8.068984 5.695835 41 42 43 44 45 41 H 0.000000 42 H 4.291016 0.000000 43 H 4.955442 2.522611 0.000000 44 H 4.632896 6.216905 4.706558 0.000000 45 H 4.472458 7.182930 6.133188 1.771101 0.000000 46 H 3.470343 6.488108 6.182130 4.678437 4.366058 47 H 4.829788 6.895919 6.073839 4.789405 4.920580 48 H 3.436563 5.175639 4.688099 4.427218 4.789072 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417288 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8380004947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000046 -0.000005 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2263 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1277 227. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 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 0.000000392 0.000000382 0.000002408 2 9 -0.000000321 0.000000462 0.000001411 3 9 -0.000002983 -0.000000207 -0.000001233 4 8 -0.000000787 -0.000000237 -0.000000727 5 7 -0.000000834 0.000001726 -0.000001103 6 7 0.000001288 -0.000000976 -0.000000872 7 7 0.000000508 -0.000000175 -0.000000902 8 7 0.000000472 -0.000000161 -0.000000356 9 7 0.000002923 -0.000001229 -0.000001962 10 6 0.000000736 -0.000000573 -0.000001347 11 6 -0.000000243 -0.000001361 0.000000481 12 6 0.000000180 0.000000493 0.000000511 13 6 -0.000000977 -0.000000962 0.000000477 14 6 -0.000000178 0.000000761 0.000000671 15 6 -0.000001534 0.000000298 0.000000965 16 6 0.000000650 0.000000688 0.000001152 17 6 0.000001542 0.000000857 0.000001199 18 6 0.000000767 -0.000000004 0.000001093 19 6 0.000002657 -0.000000980 -0.000002501 20 6 0.000001379 -0.000000030 -0.000000251 21 6 0.000002212 -0.000000414 0.000000268 22 6 0.000002451 -0.000000323 -0.000000363 23 6 0.000002203 -0.000000753 -0.000000850 24 6 0.000001574 -0.000000704 -0.000001465 25 6 0.000001170 -0.000000265 -0.000000659 26 6 -0.000001212 0.000000429 -0.000000259 27 6 -0.000001846 0.000000056 -0.000000319 28 6 -0.000002736 0.000000305 -0.000000471 29 6 -0.000002641 0.000000321 0.000000172 30 6 -0.000001954 0.000000461 0.000000632 31 6 -0.000002238 0.000000663 0.000001138 32 1 0.000000554 -0.000000797 -0.000001852 33 1 -0.000000053 0.000000200 0.000000429 34 1 -0.000000245 -0.000000055 -0.000000413 35 1 -0.000000815 0.000000545 0.000001571 36 1 0.000001797 0.000000524 0.000001750 37 1 0.000002627 -0.000000146 0.000000865 38 1 0.000003187 -0.000000465 -0.000000297 39 1 0.000001116 -0.000000890 -0.000002033 40 1 0.000000585 -0.000000473 -0.000000902 41 1 -0.000001854 -0.000000238 -0.000001020 42 1 -0.000003392 0.000000500 0.000000071 43 1 -0.000002245 0.000000738 0.000001291 44 1 0.000000554 0.000000278 0.000000968 45 1 0.000000782 -0.000000125 0.000000142 46 1 -0.000001638 0.000000335 0.000000287 47 1 -0.000001553 0.000000804 0.000001380 48 1 -0.000002026 0.000000717 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001207 RMS 0.000000175 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 31 DE= -1.85D-10 DEPred=-1.26D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.46D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00284 0.00337 0.00486 0.00743 Eigenvalues --- 0.00774 0.00945 0.01205 0.01522 0.01673 Eigenvalues --- 0.01796 0.01824 0.01867 0.02024 0.02047 Eigenvalues --- 0.02120 0.02125 0.02132 0.02149 0.02173 Eigenvalues --- 0.02181 0.02195 0.02208 0.02215 0.02229 Eigenvalues --- 0.02236 0.02245 0.02251 0.02257 0.02279 Eigenvalues --- 0.02383 0.02487 0.02815 0.03821 0.04421 Eigenvalues --- 0.04878 0.05093 0.05473 0.05584 0.05624 Eigenvalues --- 0.05724 0.05905 0.06133 0.06969 0.06999 Eigenvalues --- 0.07802 0.08652 0.08971 0.09525 0.12542 Eigenvalues --- 0.14527 0.15632 0.15795 0.15960 0.15994 Eigenvalues --- 0.15996 0.16000 0.16003 0.16008 0.16018 Eigenvalues --- 0.16021 0.16052 0.16129 0.16420 0.16790 Eigenvalues --- 0.19019 0.19396 0.20949 0.22015 0.22042 Eigenvalues --- 0.22661 0.22883 0.23300 0.23412 0.23763 Eigenvalues --- 0.23991 0.24572 0.24789 0.24896 0.25011 Eigenvalues --- 0.25073 0.25229 0.25749 0.26157 0.26345 Eigenvalues --- 0.29327 0.29857 0.30030 0.31478 0.32504 Eigenvalues --- 0.33498 0.33905 0.34467 0.34523 0.34554 Eigenvalues --- 0.34626 0.34672 0.35114 0.35228 0.35392 Eigenvalues --- 0.35407 0.35438 0.35484 0.35524 0.35644 Eigenvalues --- 0.35943 0.35983 0.36276 0.36761 0.38198 Eigenvalues --- 0.39341 0.39700 0.41539 0.41776 0.42298 Eigenvalues --- 0.43318 0.44467 0.45186 0.45325 0.45708 Eigenvalues --- 0.46651 0.46873 0.47031 0.47105 0.47320 Eigenvalues --- 0.48038 0.48862 0.49320 0.49764 0.51645 Eigenvalues --- 0.52159 0.53088 0.53562 0.55175 0.58720 Eigenvalues --- 0.62811 0.65584 1.22171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.55318834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12747260D-03 Quartic linear search produced a step of 0.25431. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23571 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 -0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 -0.00000 0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 -0.00000 0.00000 -0.00000 1.84126 R7 2.56781 0.00000 0.00000 0.00000 0.00000 2.56781 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 -0.00000 0.00000 -0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47053 -0.00000 -0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 0.00000 -0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 -0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 -0.00000 0.00000 -0.00000 2.83526 R25 2.06820 0.00000 -0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 -0.00000 -0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 -0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 -0.00000 0.00000 0.00000 2.65434 R38 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 0.00000 -0.00000 0.00000 0.00000 2.65185 R40 2.61693 -0.00000 -0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 -0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 -0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 -0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 0.00000 -0.00000 0.00000 -0.00000 2.04795 R50 2.61754 0.00000 -0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 A1 1.55996 -0.00000 -0.00000 0.00000 -0.00000 1.55996 A2 1.85413 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1.89108 A21 1.91614 0.00000 0.00000 -0.00000 0.00000 1.91614 A22 1.92640 -0.00000 -0.00000 0.00000 -0.00000 1.92640 A23 1.86504 -0.00000 -0.00000 0.00000 0.00000 1.86504 A24 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 -0.00000 -0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 -0.00000 0.00000 0.00000 1.94074 A28 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 -0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 -0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 -0.00000 0.00000 0.00000 1.92568 A34 1.93208 -0.00000 0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 0.00000 -0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 -0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 -0.00000 -0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02149 -0.00000 -0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 -0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.458882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890070 8.121019 6.738542 2 9 0 -1.792112 10.950693 2.998575 3 9 0 2.392191 9.331474 -0.056334 4 8 0 1.183376 8.321440 4.471858 5 7 0 1.088364 11.290893 4.951947 6 7 0 2.381189 11.058486 5.299806 7 7 0 2.201317 12.985554 4.100859 8 7 0 -0.465045 7.306457 6.529154 9 7 0 3.549666 3.957842 12.089586 10 6 0 2.996024 12.106240 4.766378 11 6 0 1.007164 12.431278 4.235585 12 6 0 0.044747 10.326650 5.221226 13 6 0 0.056252 9.133933 4.228855 14 6 0 -1.259299 8.308582 4.411165 15 6 0 -1.275656 7.085640 3.495218 16 6 0 -1.414474 7.886294 5.842477 17 6 0 -2.156212 7.390614 8.102287 18 6 0 -0.862115 7.021163 7.818561 19 6 0 2.797052 4.480364 11.363034 20 6 0 0.073343 6.371376 8.737680 21 6 0 -0.235860 6.211343 10.098185 22 6 0 0.650185 5.592019 10.961441 23 6 0 1.880518 5.116443 10.478678 24 6 0 2.202491 5.273290 9.121852 25 6 0 1.306527 5.893514 8.267283 26 6 0 0.173484 9.633886 2.798817 27 6 0 1.244989 9.243920 1.993884 28 6 0 1.346515 9.726027 0.697729 29 6 0 0.416572 10.596562 0.150058 30 6 0 -0.652913 10.997908 0.943648 31 6 0 -0.751977 10.514501 2.237912 32 1 0 4.063773 12.241324 4.872844 33 1 0 0.067796 12.812412 3.857915 34 1 0 1.017034 7.871449 5.319918 35 1 0 -2.099518 8.960829 4.153465 36 1 0 -2.712640 7.261951 9.019468 37 1 0 -1.176361 6.584333 10.491137 38 1 0 0.401705 5.476056 12.010878 39 1 0 3.152056 4.906056 8.747304 40 1 0 1.553581 6.009303 7.217640 41 1 0 1.993611 8.567768 2.386720 42 1 0 0.530885 10.951956 -0.867340 43 1 0 -1.406551 11.683270 0.573175 44 1 0 -0.909218 10.856109 5.179710 45 1 0 0.184517 9.948806 6.236754 46 1 0 -0.415562 6.444547 3.702480 47 1 0 -2.186795 6.502497 3.646015 48 1 0 -1.233908 7.388937 2.445932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816629 0.000000 3 F 8.691249 5.427958 0.000000 4 O 4.665939 4.235216 4.794363 0.000000 5 N 5.391471 3.496933 5.533730 3.009512 0.000000 6 N 6.203615 4.766940 5.627692 3.100270 1.358829 7 N 7.519527 4.615535 5.538139 4.788298 2.198839 8 N 2.566730 5.244668 7.458762 2.824880 4.558112 9 N 9.350717 12.652313 13.331880 9.092310 10.525091 10 C 7.376823 5.233227 5.596650 4.206797 2.082881 11 C 6.327050 3.399746 5.472445 4.120393 1.349165 12 C 3.972430 2.950196 5.861187 2.424643 1.446172 13 C 4.000667 2.868912 4.884513 1.410533 2.498118 14 C 2.848031 3.043033 5.859883 2.443462 3.833816 15 C 3.767956 3.930906 5.577669 2.920252 5.039326 16 C 1.742243 4.197729 7.167650 2.969306 4.318395 17 C 1.712261 6.233346 9.540335 5.019891 5.971942 18 C 2.547298 6.287954 8.828477 4.132212 5.500221 19 C 8.184354 11.527782 12.413668 8.052710 9.508152 20 C 3.979902 7.575446 9.564199 4.819975 6.289967 21 C 4.688166 8.676856 10.943314 6.174326 7.351134 22 C 6.063178 9.903911 11.764756 7.060364 8.293563 23 C 6.765693 10.172444 11.358467 6.843969 8.324428 24 C 6.302690 9.256580 10.037128 5.652634 7.405467 25 C 4.991017 7.933215 9.070878 4.507244 6.338039 26 C 5.214936 2.374332 3.628498 2.354031 2.866818 27 C 6.393074 3.625805 2.350985 2.644829 3.600662 28 C 7.550902 4.079789 1.348229 4.030325 4.540244 29 C 7.776266 3.621843 2.355020 4.943898 4.898116 30 C 6.845594 2.350048 3.612427 4.794132 4.379994 31 C 5.527736 1.360424 4.068034 3.680437 3.369811 32 H 8.295400 6.282515 5.963070 4.880877 3.124521 33 H 6.249492 2.768342 5.730714 4.668005 2.133890 34 H 4.164162 4.770920 5.738188 0.974355 3.439925 35 H 2.830702 2.321170 6.167271 3.359700 4.028569 36 H 2.443789 7.120769 10.616610 6.081301 6.872026 37 H 4.402292 8.693833 11.468674 6.694597 7.613364 38 H 6.754934 10.770612 12.823567 8.095928 9.171278 39 H 7.132909 9.696922 9.882598 5.815495 7.709066 40 H 4.943168 7.308317 8.040570 3.608649 5.765846 41 H 6.556544 4.514908 2.590488 2.250546 3.849061 42 H 8.807189 4.510168 2.597721 5.987686 5.855746 43 H 7.273390 2.562790 4.511947 5.762755 5.054918 44 H 3.719468 2.354952 6.374949 3.362225 2.057000 45 H 3.611880 3.923855 6.697602 2.600173 2.066124 46 H 4.260448 4.764003 5.508766 2.582880 5.225899 47 H 3.560609 4.512361 6.532810 3.917733 5.946500 48 H 4.658897 3.647344 4.814912 3.288951 5.186359 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867244 6.727425 0.000000 9 N 9.893715 12.130020 7.632138 0.000000 10 C 1.326784 1.359290 6.174487 10.969607 0.000000 11 C 2.214739 1.323395 5.804451 11.829994 2.083976 12 C 2.449637 3.602192 3.330484 10.001027 3.476186 13 C 3.202526 4.410518 2.983755 10.039270 4.214950 14 C 4.648097 5.826338 2.474059 10.050534 5.714556 15 C 5.693203 6.874964 3.148113 10.340697 6.713385 16 C 4.976380 6.489194 1.307345 8.893919 6.198260 17 C 6.472650 8.142655 2.311250 7.761413 7.740217 18 C 5.758743 7.666804 1.378996 6.862172 7.075243 19 C 8.955857 11.199658 6.480315 1.169331 10.085110 20 C 6.254129 8.353187 2.458013 5.398633 7.563198 21 C 7.305354 9.370042 3.740293 4.834682 8.580388 22 C 8.058087 10.204801 4.881415 3.514290 9.290686 23 C 7.898055 10.134219 5.088867 2.592959 9.095713 24 C 6.936027 9.202684 4.239293 3.514644 8.141809 25 C 6.052913 8.273860 2.855866 4.836166 7.328622 26 C 3.627450 4.128086 4.442978 11.398880 4.236811 27 C 3.938619 4.399287 5.219833 11.626580 4.352669 28 C 4.901541 4.789206 6.568225 12.957632 4.994017 29 C 5.531094 4.949892 7.231522 14.015749 5.499375 30 C 5.309007 4.697377 6.697759 13.836768 5.399668 31 C 4.414504 4.277688 5.365504 12.591640 4.793150 32 H 2.100593 2.149089 6.899744 10.998261 1.081513 33 H 3.241465 2.154277 6.142880 12.581226 3.146189 34 H 3.466775 5.389128 1.994499 8.219425 4.707044 35 H 5.078484 5.890532 3.324507 10.951035 6.019454 36 H 7.361838 9.005516 3.354897 7.717463 8.610735 37 H 7.721667 9.655050 4.089590 5.638158 8.981822 38 H 8.950998 11.054391 5.843879 3.495830 10.157391 39 H 7.094496 9.368652 4.874990 3.496863 8.228898 40 H 5.464180 7.668243 2.496292 5.650549 6.727701 41 H 3.852267 4.743231 4.979523 10.854415 4.380455 42 H 6.439616 5.622176 8.306001 15.030389 6.256841 43 H 6.089201 5.211257 7.450947 14.726644 6.094631 44 H 3.298812 3.920955 3.823391 10.733784 4.121237 45 H 2.633369 4.225088 2.736683 9.026158 3.836809 46 H 5.626872 7.056311 2.955574 9.604701 6.695189 47 H 6.660221 7.841712 3.453008 10.520273 7.714841 48 H 5.888898 6.772125 4.155797 11.298453 6.747574 11 12 13 14 15 11 C 0.000000 12 C 2.515392 0.000000 13 C 3.431729 1.551615 0.000000 14 C 4.707898 2.535613 1.563687 0.000000 15 C 5.859630 3.902143 2.551021 1.528010 0.000000 16 C 5.394749 2.910432 2.514641 1.500354 2.483937 17 C 7.096945 4.665301 4.789325 3.907877 4.700369 18 C 6.752871 4.300557 4.265347 3.664089 4.343555 19 C 10.826877 8.914934 8.947860 8.912784 9.234552 20 C 7.606792 5.292490 5.287865 4.924168 5.460163 21 C 8.637291 6.387427 6.563224 6.147198 6.741272 22 C 9.598961 7.465478 7.630573 7.343839 7.853933 23 C 9.656385 7.626081 7.650390 7.540750 7.912515 24 C 8.748783 6.738486 6.591838 6.586923 6.858654 25 C 7.686778 5.524784 5.326575 5.223568 5.555307 26 C 3.253418 2.522808 1.519442 2.531593 3.013062 27 C 3.903977 3.609519 2.533828 3.604104 3.642229 28 C 4.466538 4.745247 3.805811 4.752790 4.655466 29 C 4.517357 5.091941 4.348069 5.118636 5.136177 30 C 3.955661 4.385772 3.843163 4.429882 4.712129 31 C 3.280139 3.093578 2.554027 3.137911 3.689465 32 H 3.128105 4.465413 5.111831 6.634357 7.549069 33 H 1.081809 2.835166 3.697153 4.727764 5.893415 34 H 4.686994 2.642554 1.925457 2.489700 3.033720 35 H 4.658566 2.757436 2.164023 1.094442 2.151365 36 H 7.965201 5.605551 5.841324 4.944097 5.710810 37 H 8.836656 6.577842 6.872843 6.320283 7.014560 38 H 10.449731 8.351949 8.605770 8.278754 8.827274 39 H 9.032449 7.174359 6.919199 7.059697 7.206915 40 H 7.101618 4.990163 4.575821 4.590782 4.797865 41 H 4.395235 3.863439 2.732647 3.840179 3.756805 42 H 5.334330 6.139868 5.431545 6.168857 6.102778 43 H 4.449582 5.054806 4.690726 5.112765 5.449190 44 H 2.654252 1.091834 2.191382 2.683862 4.145869 45 H 3.293037 1.092519 2.170744 2.847405 4.224434 46 H 6.176511 4.193947 2.780732 2.165352 1.092575 47 H 6.760134 4.699492 3.506483 2.169712 1.092232 48 H 5.800902 4.238794 2.808619 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226760 1.375385 0.000000 19 C 7.733943 6.605820 5.692842 0.000000 20 C 3.590373 2.532487 1.463586 4.229303 0.000000 21 C 4.722886 3.010323 2.498938 3.714120 1.404348 22 C 5.977484 4.391535 3.769244 2.450733 2.425956 23 C 6.326406 5.207138 4.269217 1.423628 2.805675 24 C 5.537556 4.951855 3.761042 2.450537 2.426242 25 C 4.153878 3.776122 2.485146 3.715149 1.403698 26 C 3.852214 6.211807 5.752966 10.333814 6.776731 27 C 4.871095 7.232946 6.580836 10.624563 7.423142 28 C 6.121773 8.517671 7.930988 11.973712 8.804286 29 C 6.565205 8.951831 8.557129 12.992514 9.576913 30 C 5.853259 8.155893 7.944979 12.764962 9.092809 31 C 4.509908 6.791277 6.584769 11.501055 7.752007 32 H 7.065244 8.523315 7.758331 10.196060 8.081879 33 H 5.513824 7.235800 7.077430 11.541174 8.080785 34 H 2.487071 4.247620 3.239970 7.154522 3.849918 35 H 2.115815 4.249939 4.327401 9.799432 5.695754 36 H 3.488311 1.080457 2.219144 6.601987 2.938406 37 H 4.833409 2.704959 2.726212 4.579836 2.163729 38 H 6.867090 5.048322 4.643287 2.673723 3.409288 39 H 6.178433 5.896336 4.631393 2.673815 3.409651 40 H 3.771408 4.056253 2.687109 4.590008 2.152376 41 H 4.901195 7.160616 6.328669 9.895787 6.989009 42 H 7.629177 10.017877 9.635168 14.021379 10.651171 43 H 6.494816 8.699219 8.632918 13.637199 9.852179 44 H 3.084533 4.701713 4.655380 9.623932 5.808391 45 H 2.639353 3.937457 3.488358 7.937755 4.366348 46 H 2.766956 4.825267 4.180194 8.535983 5.059409 47 H 2.708472 4.544013 4.408394 9.406389 5.572295 48 H 3.437512 5.731056 5.398021 10.208974 6.506184 21 22 23 24 25 21 C 0.000000 22 C 1.383420 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428030 1.403297 0.000000 25 C 2.414990 2.789296 2.413208 1.384817 0.000000 26 C 8.072307 9.120985 9.072019 7.944334 6.721480 27 C 8.778903 9.700890 9.456833 8.215269 7.112281 28 C 10.159995 11.086870 10.825913 9.566891 8.484568 29 C 10.891330 11.915790 11.783686 10.583942 9.423377 30 C 10.338796 11.457656 11.485935 10.383045 9.139468 31 C 8.975937 10.114191 10.197024 9.142637 7.870468 32 H 9.063758 9.640376 9.325015 8.370898 7.708392 33 H 9.088856 10.145607 10.312537 9.439509 8.297477 34 H 5.211290 6.095668 5.911723 4.755044 3.561319 35 H 6.809743 8.078261 8.404065 7.535921 6.158982 36 H 2.898594 4.227118 5.275376 5.303184 4.311856 37 H 1.085391 2.131231 3.391071 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873949 39 H 3.873839 3.410616 2.158408 1.084814 2.147433 40 H 3.397126 3.873797 3.396831 2.142154 1.084525 41 H 8.366001 9.175277 8.797966 7.500615 6.496517 42 H 11.970967 12.987041 12.829920 11.611437 10.470472 43 H 11.047096 12.216775 12.330735 11.277984 10.004067 44 H 6.798431 7.973130 8.294906 7.509400 6.250599 45 H 5.390362 6.443688 6.649968 5.852902 4.671974 46 H 6.402478 7.386145 7.276861 6.131528 4.909853 47 H 6.746957 7.898918 8.071522 7.124716 5.824971 48 H 7.806395 8.904641 8.910044 7.800815 6.525199 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828739 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379453 2.719838 2.394029 1.385141 32 H 5.121979 5.021790 5.580483 6.189671 6.263529 33 H 3.351997 4.194583 4.598659 4.333571 3.507820 34 H 3.189625 3.605293 4.991256 5.874883 5.631626 35 H 2.730314 3.991198 4.939917 5.003359 4.067589 36 H 7.256190 8.303606 9.581218 9.978880 9.133385 37 H 8.384130 9.227115 10.589900 11.205951 10.531296 38 H 10.109485 10.735367 12.121974 12.918934 12.413164 39 H 8.161419 8.250009 9.554462 10.666648 10.605918 40 H 5.879478 6.151878 7.507739 8.502144 8.313710 41 H 2.149254 1.082561 2.147787 3.406717 3.871967 42 H 3.912256 3.407922 2.148859 1.083730 2.164063 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170043 5.143304 5.207926 4.246178 45 H 3.452348 4.429832 5.663980 6.125464 5.460666 46 H 3.366818 3.676033 4.785556 5.527330 5.329220 47 H 4.011765 4.692769 5.618524 5.980017 5.464824 48 H 2.673028 3.128936 3.895739 4.275978 3.952099 31 32 33 34 35 31 C 0.000000 32 H 5.754670 0.000000 33 H 2.928623 4.162218 0.000000 34 H 4.428756 5.345867 5.239429 0.000000 35 H 2.810536 7.018925 4.429368 3.501465 0.000000 36 H 7.772567 9.375949 8.073418 5.288538 5.190385 37 H 9.151068 9.540743 9.183493 5.762739 6.831255 38 H 11.055667 10.494337 10.972895 7.133406 8.952022 39 H 9.437600 8.345587 9.794348 5.009875 8.069917 40 H 7.100007 7.115982 7.731597 2.712346 5.607656 41 H 3.369001 4.895037 4.887758 3.168944 4.475443 42 H 3.388169 6.862468 5.099390 6.928782 6.007669 43 H 2.136782 6.980187 3.773350 6.552504 4.550864 44 H 2.965738 5.171424 2.555156 3.555039 2.462130 45 H 4.145814 4.707921 3.724613 2.418488 3.245460 46 H 4.338509 7.418679 6.388074 2.589302 3.061171 47 H 4.487498 8.573730 6.703963 3.865295 2.511676 48 H 3.169335 7.582940 5.753453 3.682303 2.477054 36 37 38 39 40 36 H 0.000000 37 H 2.232740 0.000000 38 H 4.673018 2.455235 0.000000 39 H 6.326054 4.959108 4.305839 0.000000 40 H 4.797536 4.301050 4.958458 2.472275 0.000000 41 H 8.236947 8.925486 10.233145 7.430151 5.484264 42 H 11.040180 12.288442 13.994665 11.656106 9.531139 43 H 9.622567 11.154287 13.138506 11.555427 9.225247 44 H 5.560040 6.821341 8.793653 8.038955 5.806037 45 H 4.832826 5.592087 7.307063 6.366983 4.284408 46 H 5.849366 6.832585 8.404485 6.367503 4.052568 47 H 5.452274 6.919781 8.816170 7.554807 5.195206 48 H 6.739003 8.085544 9.890527 8.068993 5.695847 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216905 4.706559 0.000000 45 H 4.472454 7.182926 6.133187 1.771100 0.000000 46 H 3.470361 6.488124 6.182138 4.678438 4.366058 47 H 4.829800 6.895930 6.073840 4.789402 4.920579 48 H 3.436572 5.175652 4.688105 4.427218 4.789070 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417290 0.0696923 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8387759882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2497 548. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.28D-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 0.000000828 0.000001081 0.000002226 2 9 -0.000000681 0.000000483 0.000001403 3 9 -0.000003156 -0.000000028 -0.000001152 4 8 -0.000000791 -0.000000179 -0.000000766 5 7 -0.000000507 0.000000176 -0.000000508 6 7 0.000000901 -0.000000654 -0.000001119 7 7 0.000000563 -0.000000229 -0.000000915 8 7 0.000000417 0.000000164 0.000000251 9 7 0.000002873 -0.000001192 -0.000002346 10 6 0.000000342 -0.000000263 -0.000001182 11 6 0.000000154 -0.000000676 0.000000214 12 6 0.000000354 0.000000565 0.000000517 13 6 -0.000000795 -0.000000326 0.000000265 14 6 -0.000000301 0.000000718 0.000000825 15 6 -0.000001443 0.000000475 0.000000949 16 6 -0.000000144 -0.000000164 0.000000896 17 6 0.000001252 0.000000304 0.000001155 18 6 0.000001118 0.000000075 0.000000946 19 6 0.000002748 -0.000001072 -0.000001667 20 6 0.000001522 -0.000000091 -0.000000033 21 6 0.000002274 -0.000000355 0.000000084 22 6 0.000002588 -0.000000407 -0.000000458 23 6 0.000002283 -0.000000768 -0.000001162 24 6 0.000001411 -0.000000707 -0.000001347 25 6 0.000001034 -0.000000224 -0.000000735 26 6 -0.000001226 0.000000199 0.000000005 27 6 -0.000001912 -0.000000009 -0.000000413 28 6 -0.000002631 0.000000058 -0.000000582 29 6 -0.000002585 0.000000272 0.000000103 30 6 -0.000002098 0.000000559 0.000000785 31 6 -0.000001864 0.000000708 0.000001151 32 1 0.000000549 -0.000000852 -0.000002049 33 1 0.000000002 0.000000171 0.000000391 34 1 -0.000000193 -0.000000151 -0.000000492 35 1 -0.000000791 0.000000669 0.000001425 36 1 0.000001823 0.000000460 0.000001773 37 1 0.000002560 -0.000000056 0.000000802 38 1 0.000003259 -0.000000499 -0.000000254 39 1 0.000001152 -0.000000900 -0.000001967 40 1 0.000000500 -0.000000419 -0.000000917 41 1 -0.000001866 -0.000000179 -0.000000995 42 1 -0.000003307 0.000000440 0.000000058 43 1 -0.000002244 0.000000764 0.000001262 44 1 0.000000363 0.000000338 0.000000857 45 1 0.000000856 -0.000000040 0.000000183 46 1 -0.000001565 0.000000330 0.000000310 47 1 -0.000001587 0.000000772 0.000001389 48 1 -0.000002041 0.000000659 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000097 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 32 DE= -3.46D-11 DEPred=-3.46D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.54D-05 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00284 0.00333 0.00453 0.00742 Eigenvalues --- 0.00780 0.00949 0.01217 0.01521 0.01672 Eigenvalues --- 0.01808 0.01829 0.01870 0.02026 0.02047 Eigenvalues --- 0.02120 0.02122 0.02132 0.02149 0.02173 Eigenvalues --- 0.02181 0.02203 0.02208 0.02215 0.02228 Eigenvalues --- 0.02235 0.02246 0.02252 0.02256 0.02285 Eigenvalues --- 0.02394 0.02487 0.02837 0.03862 0.04422 Eigenvalues --- 0.04879 0.05084 0.05473 0.05584 0.05624 Eigenvalues --- 0.05743 0.05904 0.06148 0.06963 0.06997 Eigenvalues --- 0.07806 0.08636 0.08983 0.09529 0.12548 Eigenvalues --- 0.14536 0.15632 0.15782 0.15958 0.15992 Eigenvalues --- 0.15995 0.16000 0.16003 0.16008 0.16019 Eigenvalues --- 0.16021 0.16043 0.16131 0.16435 0.16823 Eigenvalues --- 0.18954 0.19389 0.20974 0.22025 0.22071 Eigenvalues --- 0.22672 0.22884 0.23331 0.23418 0.23763 Eigenvalues --- 0.23965 0.24564 0.24782 0.24907 0.25012 Eigenvalues --- 0.25075 0.25257 0.25714 0.26133 0.26418 Eigenvalues --- 0.29328 0.29856 0.30043 0.31523 0.32462 Eigenvalues --- 0.33499 0.33919 0.34473 0.34526 0.34548 Eigenvalues --- 0.34607 0.34671 0.35227 0.35261 0.35392 Eigenvalues --- 0.35410 0.35439 0.35485 0.35524 0.35658 Eigenvalues --- 0.35949 0.36032 0.36409 0.36860 0.38198 Eigenvalues --- 0.39416 0.39526 0.41545 0.41746 0.42293 Eigenvalues --- 0.43353 0.44561 0.45189 0.45327 0.45691 Eigenvalues --- 0.46656 0.46897 0.47038 0.47192 0.47329 Eigenvalues --- 0.48047 0.48937 0.49467 0.49768 0.51667 Eigenvalues --- 0.52110 0.53071 0.53599 0.55188 0.58686 Eigenvalues --- 0.62879 0.65482 1.22153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.36755309D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09046879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 0.00000 0.00000 3.23571 R3 2.57083 -0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56781 0.00000 0.00000 -0.00000 -0.00000 2.56781 R8 2.54955 -0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 -0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 -0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02279 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92640 -0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 -0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92495 0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 -0.00000 0.00000 0.00000 0.00000 1.88911 A33 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 -0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15412 0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A44 2.24937 -0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A52 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04173 0.00000 0.00000 -0.00000 -0.00000 2.04173 A69 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A71 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A72 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A73 2.07487 0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13932 -0.00000 0.00000 0.00000 0.00000 2.13932 A75 2.06178 0.00000 0.00000 -0.00000 -0.00000 2.06178 A76 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A77 2.12012 -0.00000 0.00000 0.00000 0.00000 2.12012 A78 2.07991 -0.00000 0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 0.00000 0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00028 -0.00000 0.00000 -0.00002 -0.00002 0.00027 D2 3.13698 -0.00000 0.00000 0.00000 0.00000 3.13698 D3 0.00466 0.00000 0.00000 0.00001 0.00001 0.00468 D4 -3.12170 0.00000 0.00000 -0.00000 -0.00000 -3.12170 D5 1.23516 0.00000 0.00000 0.00001 0.00001 1.23517 D6 -0.86151 -0.00000 0.00000 0.00001 0.00001 -0.86150 D7 -2.95682 -0.00000 0.00000 0.00001 0.00001 -2.95681 D8 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D9 3.04158 0.00000 0.00000 -0.00000 -0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D11 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D12 -3.03461 -0.00000 0.00000 0.00000 0.00000 -3.03461 D13 0.12505 -0.00000 0.00000 0.00000 0.00000 0.12505 D14 -1.34124 -0.00000 0.00000 -0.00000 -0.00000 -1.34124 D15 2.80523 0.00000 0.00000 -0.00000 -0.00000 2.80522 D16 0.76723 -0.00000 0.00000 -0.00000 -0.00000 0.76723 D17 1.66816 -0.00000 0.00000 -0.00001 -0.00001 1.66815 D18 -0.46856 -0.00000 0.00000 -0.00000 -0.00000 -0.46856 D19 -2.50656 -0.00000 0.00000 -0.00000 -0.00000 -2.50656 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D21 3.12649 0.00000 0.00000 0.00000 0.00000 3.12650 D22 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13337 -0.00000 0.00000 -0.00000 -0.00000 -3.13337 D24 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D25 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D26 -0.00517 0.00000 0.00000 0.00001 0.00001 -0.00516 D27 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D28 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D29 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D30 1.22752 0.00000 0.00000 0.00001 0.00001 1.22752 D31 -2.94406 0.00000 0.00000 0.00001 0.00001 -2.94405 D32 -0.82490 0.00000 0.00000 0.00001 0.00001 -0.82489 D33 -2.95181 -0.00000 0.00000 0.00000 0.00000 -2.95181 D34 -0.84021 0.00000 0.00000 0.00001 0.00001 -0.84020 D35 1.27896 -0.00000 0.00000 0.00000 0.00000 1.27897 D36 -0.87108 -0.00000 0.00000 0.00001 0.00001 -0.87108 D37 1.24052 0.00000 0.00000 0.00001 0.00001 1.24053 D38 -2.92349 0.00000 0.00000 0.00000 0.00000 -2.92349 D39 -0.99614 0.00000 0.00000 0.00000 0.00000 -0.99614 D40 1.14326 0.00000 0.00000 0.00000 0.00000 1.14326 D41 -3.08192 0.00000 0.00000 0.00000 0.00000 -3.08191 D42 -3.10146 -0.00000 0.00000 0.00000 0.00000 -3.10146 D43 -0.96206 -0.00000 0.00000 0.00000 0.00000 -0.96206 D44 1.09595 -0.00000 0.00000 0.00000 0.00000 1.09595 D45 1.06173 0.00000 0.00000 0.00000 0.00000 1.06174 D46 -3.08205 0.00000 0.00000 0.00000 0.00000 -3.08205 D47 -1.02404 0.00000 0.00000 0.00000 0.00000 -1.02404 D48 0.02239 -0.00000 0.00000 0.00000 0.00000 0.02239 D49 -3.09520 -0.00000 0.00000 0.00000 0.00000 -3.09520 D50 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 D51 -1.01160 0.00000 0.00000 0.00000 0.00000 -1.01160 D52 -2.07281 -0.00000 0.00000 0.00000 0.00000 -2.07281 D53 1.09278 0.00000 0.00000 0.00000 0.00000 1.09279 D54 1.02194 0.00000 0.00000 -0.00000 -0.00000 1.02194 D55 3.11829 0.00000 0.00000 -0.00000 -0.00000 3.11828 D56 -1.07092 0.00000 0.00000 -0.00000 -0.00000 -1.07092 D57 -1.11826 -0.00000 0.00000 -0.00000 -0.00000 -1.11827 D58 0.97808 -0.00000 0.00000 -0.00000 -0.00000 0.97808 D59 3.07206 -0.00000 0.00000 -0.00000 -0.00000 3.07206 D60 3.09274 -0.00000 0.00000 -0.00000 -0.00000 3.09274 D61 -1.09410 0.00000 0.00000 -0.00001 -0.00001 -1.09410 D62 0.99989 0.00000 0.00000 -0.00000 -0.00000 0.99988 D63 2.28008 -0.00000 0.00000 -0.00004 -0.00004 2.28004 D64 -0.86688 0.00000 0.00000 -0.00002 -0.00002 -0.86690 D65 -1.85365 -0.00000 0.00000 -0.00004 -0.00004 -1.85369 D66 1.28257 -0.00000 0.00000 -0.00002 -0.00002 1.28255 D67 0.22796 -0.00000 0.00000 -0.00004 -0.00004 0.22792 D68 -2.91900 -0.00000 0.00000 -0.00002 -0.00002 -2.91902 D69 -0.00863 -0.00000 0.00000 -0.00001 -0.00001 -0.00864 D70 3.14056 -0.00000 0.00000 -0.00001 -0.00001 3.14055 D71 3.11609 0.00000 0.00000 0.00001 0.00001 3.11610 D72 -0.01790 0.00000 0.00000 0.00001 0.00001 -0.01790 D73 3.00601 0.00000 0.00000 0.00006 0.00006 3.00607 D74 -0.13564 0.00000 0.00000 0.00006 0.00006 -0.13558 D75 -0.14357 0.00000 0.00000 0.00006 0.00006 -0.14351 D76 2.99797 0.00000 0.00000 0.00006 0.00006 2.99803 D77 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D78 -0.01539 0.00000 0.00000 0.00001 0.00001 -0.01538 D79 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D80 3.12626 0.00000 0.00000 0.00001 0.00001 3.12627 D81 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D82 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D83 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D84 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D87 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12772 D88 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D89 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D90 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D91 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D92 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D94 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01464 0.00000 0.00000 0.00000 0.00000 0.01465 D103 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 -0.00000 0.00000 -0.00000 -0.00000 3.13348 D105 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D106 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 -0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02149 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.159925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890046 8.121085 6.738568 2 9 0 -1.792111 10.950686 2.998574 3 9 0 2.392190 9.331463 -0.056335 4 8 0 1.183383 8.321447 4.471865 5 7 0 1.088361 11.290907 4.951931 6 7 0 2.381189 11.058512 5.299787 7 7 0 2.201300 12.985566 4.100821 8 7 0 -0.465046 7.306455 6.529161 9 7 0 3.549650 3.957792 12.089575 10 6 0 2.996015 12.106265 4.766348 11 6 0 1.007152 12.431284 4.235557 12 6 0 0.044751 10.326660 5.221223 13 6 0 0.056259 9.133937 4.228858 14 6 0 -1.259292 8.308585 4.411173 15 6 0 -1.275646 7.085638 3.495233 16 6 0 -1.414469 7.886306 5.842487 17 6 0 -2.156199 7.390657 8.102307 18 6 0 -0.862111 7.021176 7.818573 19 6 0 2.797039 4.480326 11.363030 20 6 0 0.073341 6.371374 8.737688 21 6 0 -0.235882 6.211291 10.098183 22 6 0 0.650160 5.591956 10.961435 23 6 0 1.880509 5.116416 10.478678 24 6 0 2.202501 5.273310 9.121862 25 6 0 1.306541 5.893546 8.267297 26 6 0 0.173488 9.633883 2.798818 27 6 0 1.244992 9.243915 1.993885 28 6 0 1.346515 9.726017 0.697728 29 6 0 0.416571 10.596550 0.150055 30 6 0 -0.652914 10.997898 0.943646 31 6 0 -0.751975 10.514495 2.237911 32 1 0 4.063764 12.241355 4.872806 33 1 0 0.067780 12.812408 3.857885 34 1 0 1.017040 7.871452 5.319923 35 1 0 -2.099512 8.960829 4.153467 36 1 0 -2.712622 7.262016 9.019494 37 1 0 -1.176398 6.584247 10.491131 38 1 0 0.401663 5.475956 12.010863 39 1 0 3.152078 4.906105 8.747318 40 1 0 1.553611 6.009371 7.217662 41 1 0 1.993615 8.567766 2.386723 42 1 0 0.530882 10.951941 -0.867344 43 1 0 -1.406553 11.683258 0.573172 44 1 0 -0.909218 10.856113 5.179707 45 1 0 0.184527 9.948824 6.236753 46 1 0 -0.415548 6.444550 3.702498 47 1 0 -2.186782 6.502491 3.646033 48 1 0 -1.233899 7.388928 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816603 0.000000 3 F 8.691245 5.427958 0.000000 4 O 4.665931 4.235215 4.794366 0.000000 5 N 5.391434 3.496924 5.533725 3.009515 0.000000 6 N 6.203587 4.766932 5.627686 3.100277 1.358829 7 N 7.519488 4.615519 5.538127 4.788302 2.198839 8 N 2.566729 5.244671 7.458767 2.824888 4.558134 9 N 9.350721 12.652324 13.331886 9.092316 10.525136 10 C 7.376790 5.233216 5.596642 4.206804 2.082882 11 C 6.327008 3.399731 5.472436 4.120395 1.349165 12 C 3.972396 2.950193 5.861186 2.424644 1.446172 13 C 4.000653 2.868911 4.884514 1.410532 2.498117 14 C 2.848031 3.043030 5.859883 2.443463 3.833815 15 C 3.767979 3.930904 5.577669 2.920250 5.039324 16 C 1.742243 4.197724 7.167652 2.969308 4.318397 17 C 1.712261 6.233334 9.540336 5.019889 5.971933 18 C 2.547299 6.287953 8.828481 4.132216 5.500235 19 C 8.184358 11.527792 12.413675 8.052717 9.508196 20 C 3.979903 7.575450 9.564205 4.819981 6.289994 21 C 4.688167 8.676875 10.943330 6.174344 7.351192 22 C 6.063180 9.903930 11.764771 7.060380 8.293624 23 C 6.765696 10.172453 11.358474 6.843976 8.324468 24 C 6.302693 9.256575 10.037126 5.652629 7.405478 25 C 4.991020 7.933206 9.070874 4.507236 6.338040 26 C 5.214923 2.374332 3.628498 2.354031 2.866813 27 C 6.393067 3.625805 2.350985 2.644831 3.600659 28 C 7.550894 4.079789 1.348229 4.030327 4.540238 29 C 7.776255 3.621843 2.355019 4.943899 4.898106 30 C 6.845578 2.350049 3.612427 4.794132 4.379982 31 C 5.527719 1.360424 4.068034 3.680437 3.369800 32 H 8.295370 6.282503 5.963058 4.880884 3.124522 33 H 6.249447 2.768325 5.730705 4.668005 2.133890 34 H 4.164155 4.770919 5.738189 0.974355 3.439938 35 H 2.830700 2.321164 6.167268 3.359700 4.028565 36 H 2.443788 7.120752 10.616609 6.081297 6.872008 37 H 4.402293 8.693866 11.468699 6.694624 7.613443 38 H 6.754935 10.770640 12.823588 8.095950 9.171354 39 H 7.132912 9.696908 9.882587 5.815481 7.709059 40 H 4.943173 7.308294 8.040556 3.608624 5.765814 41 H 6.556541 4.514908 2.590488 2.250548 3.849062 42 H 8.807178 4.510168 2.597720 5.987688 5.855735 43 H 7.273372 2.562789 4.511947 5.762755 5.054905 44 H 3.719424 2.354949 6.374950 3.362224 2.057000 45 H 3.611849 3.923854 6.697601 2.600173 2.066124 46 H 4.260473 4.764000 5.508765 2.582876 5.225897 47 H 3.560645 4.512361 6.532810 3.917731 5.946499 48 H 4.658915 3.647344 4.814911 3.288951 5.186356 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867273 6.727447 0.000000 9 N 9.893774 12.130085 7.632138 0.000000 10 C 1.326784 1.359290 6.174515 10.969675 0.000000 11 C 2.214738 1.323394 5.804469 11.830045 2.083976 12 C 2.449637 3.602192 3.330500 10.001053 3.476186 13 C 3.202527 4.410515 2.983763 10.039280 4.214950 14 C 4.648100 5.826334 2.474059 10.050532 5.714558 15 C 5.693205 6.874958 3.148103 10.340678 6.713384 16 C 4.976387 6.489194 1.307345 8.893920 6.198266 17 C 6.472647 8.142647 2.311250 7.761417 7.740212 18 C 5.758764 7.666820 1.378996 6.862173 7.075263 19 C 8.955913 11.199719 6.480316 1.169330 10.085175 20 C 6.254165 8.353220 2.458013 5.398635 7.563236 21 C 7.305424 9.370113 3.740296 4.834683 8.580463 22 C 8.058161 10.204878 4.881418 3.514291 9.290767 23 C 7.898107 10.134273 5.088868 2.592959 9.095771 24 C 6.936047 9.202703 4.239290 3.514644 8.141833 25 C 6.052921 8.273866 2.855862 4.836165 7.328632 26 C 3.627445 4.128076 4.442984 11.398888 4.236804 27 C 3.938615 4.399279 5.219838 11.626587 4.352664 28 C 4.901534 4.789191 6.568230 12.957639 4.994007 29 C 5.531082 4.949869 7.231526 14.015757 5.499358 30 C 5.308994 4.697352 6.697763 13.836777 5.399650 31 C 4.414493 4.277669 5.365508 12.591649 4.793136 32 H 2.100593 2.149089 6.899773 10.998340 1.081513 33 H 3.241464 2.154277 6.142894 12.581271 3.146189 34 H 3.466793 5.389141 1.994507 8.219431 4.707061 35 H 5.078484 5.890523 3.324509 10.951038 6.019451 36 H 7.361828 9.005498 3.354897 7.717471 8.610722 37 H 7.721757 9.655143 4.089598 5.638158 8.981918 38 H 8.951090 11.054489 5.843883 3.495832 10.157493 39 H 7.094495 9.368650 4.874985 3.496863 8.228899 40 H 5.464151 7.668213 2.496284 5.650548 6.727673 41 H 3.852268 4.743229 4.979530 10.854421 4.380457 42 H 6.439603 5.622151 8.306005 15.030397 6.256823 43 H 6.089186 5.211230 7.450949 14.726653 6.094610 44 H 3.298812 3.920955 3.823401 10.733808 4.121236 45 H 2.633369 4.225089 2.736707 9.026187 3.836809 46 H 5.626874 7.056305 2.955563 9.604678 6.695189 47 H 6.660224 7.841706 3.452993 10.520245 7.714841 48 H 5.888898 6.772116 4.155790 11.298436 6.747571 11 12 13 14 15 11 C 0.000000 12 C 2.515392 0.000000 13 C 3.431726 1.551614 0.000000 14 C 4.707894 2.535613 1.563688 0.000000 15 C 5.859623 3.902142 2.551021 1.528009 0.000000 16 C 5.394747 2.910433 2.514641 1.500354 2.483938 17 C 7.096933 4.665290 4.789321 3.907877 4.700377 18 C 6.752882 4.300564 4.265351 3.664090 4.343552 19 C 10.826925 8.914960 8.947870 8.912784 9.234536 20 C 7.606819 5.292507 5.287872 4.924168 5.460153 21 C 8.637351 6.387469 6.563244 6.147202 6.741257 22 C 9.599025 7.465519 7.630592 7.343842 7.853915 23 C 9.656428 7.626105 7.650399 7.540750 7.912500 24 C 8.748796 6.738487 6.591834 6.586919 6.858644 25 C 7.686780 5.524779 5.326568 5.223563 5.555301 26 C 3.253409 2.522807 1.519442 2.531593 3.013061 27 C 3.903970 3.609518 2.533829 3.604104 3.642228 28 C 4.466528 4.745246 3.805811 4.752790 4.655466 29 C 4.517340 5.091938 4.348069 5.118635 5.136177 30 C 3.955641 4.385768 3.843163 4.429881 4.712130 31 C 3.280121 3.093574 2.554027 3.137910 3.689465 32 H 3.128104 4.465414 5.111831 6.634359 7.549068 33 H 1.081809 2.835166 3.697149 4.727756 5.893404 34 H 4.687005 2.642561 1.925458 2.489699 3.033712 35 H 4.658557 2.757437 2.164023 1.094442 2.151365 36 H 7.965180 5.605534 5.841316 4.944097 5.710821 37 H 8.836738 6.577902 6.872875 6.320293 7.014545 38 H 10.449813 8.352002 8.605796 8.278759 8.827253 39 H 9.032443 7.174346 6.919186 7.059689 7.206906 40 H 7.101587 4.990131 4.575797 4.590772 4.797867 41 H 4.395233 3.863440 2.732648 3.840180 3.756803 42 H 5.334312 6.139865 5.431545 6.168857 6.102780 43 H 4.449560 5.054801 4.690725 5.112764 5.449191 44 H 2.654252 1.091834 2.191381 2.683859 4.145867 45 H 3.293038 1.092519 2.170745 2.847410 4.224438 46 H 6.176505 4.193945 2.780730 2.165352 1.092575 47 H 6.760128 4.699492 3.506483 2.169712 1.092232 48 H 5.800894 4.238794 2.808619 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605824 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229304 0.000000 21 C 4.722890 3.010323 2.498939 3.714120 1.404348 22 C 5.977487 4.391536 3.769245 2.450733 2.425956 23 C 6.326407 5.207141 4.269219 1.423628 2.805676 24 C 5.537555 4.951859 3.761043 2.450537 2.426243 25 C 4.153876 3.776126 2.485147 3.715150 1.403698 26 C 3.852214 6.211802 5.752968 10.333823 6.776737 27 C 4.871096 7.232944 6.580840 10.624572 7.423149 28 C 6.121774 8.517669 7.930992 11.973720 8.804291 29 C 6.565205 8.951827 8.557132 12.992523 9.576918 30 C 5.853257 8.155886 7.944980 12.764971 9.092814 31 C 4.509905 6.791270 6.584770 11.501065 7.752012 32 H 7.065251 8.523314 7.758354 10.196135 8.081922 33 H 5.513819 7.235785 7.077438 11.541215 8.080806 34 H 2.487072 4.247619 3.239974 7.154529 3.849925 35 H 2.115816 4.249940 4.327404 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601994 2.938410 37 H 4.833417 2.704956 2.726215 4.579836 2.163730 38 H 6.867094 5.048322 4.643288 2.673723 3.409288 39 H 6.178429 5.896341 4.631393 2.673816 3.409652 40 H 3.771404 4.056259 2.687110 4.590008 2.152376 41 H 4.901197 7.160617 6.328674 9.895795 6.989016 42 H 7.629177 10.017873 9.635170 14.021388 10.651177 43 H 6.494813 8.699210 8.632917 13.637208 9.852183 44 H 3.084528 4.701695 4.655382 9.623954 5.808403 45 H 2.639359 3.937450 3.488371 7.937784 4.366370 46 H 2.766958 4.825277 4.180190 8.535962 5.059397 47 H 2.708472 4.544023 4.408387 9.406363 5.572279 48 H 3.437512 5.731062 5.398019 10.208959 6.506175 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413208 1.384817 0.000000 26 C 8.072326 9.121003 9.072027 7.944330 6.721472 27 C 8.778921 9.700906 9.456841 8.215266 7.112276 28 C 10.160011 11.086886 10.825920 9.566888 8.484563 29 C 10.891347 11.915807 11.783694 10.583939 9.423371 30 C 10.338814 11.457674 11.485943 10.383040 9.139461 31 C 8.975956 10.114209 10.197032 9.142632 7.870461 32 H 9.063840 9.640467 9.325082 8.370928 7.708406 33 H 9.088910 10.145665 10.312574 9.439517 8.297475 34 H 5.211307 6.095684 5.911731 4.755040 3.561312 35 H 6.809752 8.078269 8.404069 7.535918 6.158979 36 H 2.898592 4.227119 5.275383 5.303194 4.311865 37 H 1.085391 2.131230 3.391071 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142154 1.084525 41 H 8.366018 9.175293 8.797974 7.500612 6.496513 42 H 11.970984 12.987057 12.829928 11.611434 10.470466 43 H 11.047114 12.216793 12.330743 11.277979 10.004059 44 H 6.798468 7.973167 8.294926 7.509399 6.250590 45 H 5.390412 6.443736 6.649996 5.852906 4.671970 46 H 6.402459 7.386123 7.276842 6.131516 4.909846 47 H 6.746928 7.898887 8.071499 7.124703 5.824964 48 H 7.806383 8.904625 8.910031 7.800805 6.525193 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828739 2.432203 1.386568 0.000000 30 C 2.446455 2.789534 2.382409 1.390922 0.000000 31 C 1.395197 2.379453 2.719838 2.394029 1.385141 32 H 5.121971 5.021784 5.580470 6.189651 6.263508 33 H 3.351988 4.194576 4.598648 4.333554 3.507797 34 H 3.189625 3.605294 4.991257 5.874883 5.631625 35 H 2.730311 3.991195 4.939913 5.003355 4.067585 36 H 7.256183 8.303603 9.581215 9.978873 9.133375 37 H 8.384160 9.227142 10.589927 11.205980 10.531326 38 H 10.109510 10.735389 12.121996 12.918958 12.413190 39 H 8.161405 8.249996 9.554450 10.666635 10.605904 40 H 5.879456 6.151859 7.507721 8.502126 8.313689 41 H 2.149254 1.082560 2.147787 3.406717 3.871967 42 H 3.912257 3.407922 2.148859 1.083730 2.164063 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170043 5.143304 5.207925 4.246176 45 H 3.452347 4.429832 5.663978 6.125462 5.460663 46 H 3.366815 3.676030 4.785555 5.527330 5.329220 47 H 4.011765 4.692768 5.618524 5.980019 5.464826 48 H 2.673028 3.128935 3.895739 4.275979 3.952101 31 32 33 34 35 31 C 0.000000 32 H 5.754655 0.000000 33 H 2.928604 4.162217 0.000000 34 H 4.428756 5.345885 5.239436 0.000000 35 H 2.810531 7.018922 4.429355 3.501465 0.000000 36 H 7.772556 9.375940 8.073394 5.288537 5.190384 37 H 9.151099 9.540846 9.183568 5.762765 6.831271 38 H 11.055693 10.494450 10.972970 7.133427 8.952033 39 H 9.437587 8.345592 9.794339 5.009861 8.069910 40 H 7.099985 7.115957 7.731566 2.712318 5.607647 41 H 3.369001 4.895037 4.887755 3.168945 4.475441 42 H 3.388169 6.862446 5.099372 6.928782 6.007665 43 H 2.136782 6.980164 3.773325 6.552504 4.550859 44 H 2.965736 5.171424 2.555157 3.555043 2.462127 45 H 4.145811 4.707922 3.724615 2.418497 3.245466 46 H 4.338508 7.418680 6.388065 2.589290 3.061171 47 H 4.487500 8.573731 6.703953 3.865286 2.511679 48 H 3.169337 7.582937 5.753441 3.682296 2.477053 36 37 38 39 40 36 H 0.000000 37 H 2.232727 0.000000 38 H 4.673015 2.455234 0.000000 39 H 6.326065 4.959108 4.305838 0.000000 40 H 4.797548 4.301050 4.958457 2.472274 0.000000 41 H 8.236948 8.925512 10.233166 7.430139 5.484246 42 H 11.040173 12.288470 13.994689 11.656093 9.531122 43 H 9.622554 11.154317 13.138532 11.555413 9.225227 44 H 5.560015 6.821397 8.793703 8.038941 5.806005 45 H 4.832811 5.592158 7.307124 6.366971 4.284374 46 H 5.849380 6.832565 8.404460 6.367494 4.052573 47 H 5.452290 6.919749 8.816133 7.554798 5.195213 48 H 6.739011 8.085533 9.890510 8.068984 5.695847 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522611 0.000000 44 H 4.632897 6.216903 4.706556 0.000000 45 H 4.472455 7.182924 6.133184 1.771101 0.000000 46 H 3.470357 6.488124 6.182138 4.678434 4.366059 47 H 4.829798 6.895932 6.073843 4.789400 4.920584 48 H 3.436570 5.175654 4.688107 4.427216 4.789073 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696920 0.0646224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8389732704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000078 0.000004 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2345 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2843 1498. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.56D-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 0.000000443 -0.000000160 0.000001908 2 9 -0.000000692 0.000000715 0.000001391 3 9 -0.000003132 -0.000000105 -0.000001189 4 8 -0.000000604 -0.000000166 -0.000000825 5 7 -0.000000290 0.000000746 -0.000000743 6 7 0.000001017 -0.000000751 -0.000000689 7 7 0.000000651 -0.000000039 -0.000000594 8 7 0.000000484 -0.000000387 -0.000000016 9 7 0.000002984 -0.000001179 -0.000002102 10 6 0.000000414 -0.000000609 -0.000001776 11 6 -0.000000130 -0.000000915 0.000000293 12 6 0.000000247 0.000000831 0.000000685 13 6 -0.000001332 -0.000000624 0.000000089 14 6 -0.000000096 0.000000918 0.000000845 15 6 -0.000001478 0.000000310 0.000001033 16 6 0.000000394 0.000001155 0.000001293 17 6 0.000001506 0.000001150 0.000001425 18 6 0.000000864 -0.000000137 0.000000655 19 6 0.000002601 -0.000001131 -0.000002134 20 6 0.000001474 -0.000000209 -0.000000112 21 6 0.000002235 -0.000000259 0.000000236 22 6 0.000002635 -0.000000454 -0.000000389 23 6 0.000002165 -0.000000634 -0.000001051 24 6 0.000001562 -0.000000706 -0.000001352 25 6 0.000001041 -0.000000389 -0.000000744 26 6 -0.000001105 0.000000116 0.000000014 27 6 -0.000001922 0.000000053 -0.000000362 28 6 -0.000002596 0.000000163 -0.000000496 29 6 -0.000002681 0.000000324 0.000000237 30 6 -0.000002145 0.000000569 0.000000679 31 6 -0.000001933 0.000000451 0.000000884 32 1 0.000000525 -0.000000816 -0.000001901 33 1 -0.000000032 0.000000168 0.000000422 34 1 -0.000000317 -0.000000108 -0.000000429 35 1 -0.000000795 0.000000521 0.000001558 36 1 0.000001868 0.000000531 0.000001775 37 1 0.000002608 -0.000000004 0.000000790 38 1 0.000003244 -0.000000477 -0.000000290 39 1 0.000001105 -0.000000887 -0.000001968 40 1 0.000000498 -0.000000409 -0.000000926 41 1 -0.000001832 -0.000000235 -0.000000965 42 1 -0.000003326 0.000000448 0.000000054 43 1 -0.000002183 0.000000741 0.000001254 44 1 0.000000489 0.000000254 0.000000928 45 1 0.000000818 -0.000000152 0.000000092 46 1 -0.000001608 0.000000301 0.000000294 47 1 -0.000001596 0.000000789 0.000001367 48 1 -0.000002046 0.000000685 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000716 RMS 0.000000138 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 33 DE= 8.19D-12 DEPred=-4.16D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.47D-04 DXMaxT set to 5.72D-02 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00205 0.00281 0.00337 0.00418 0.00742 Eigenvalues --- 0.00783 0.00954 0.01214 0.01526 0.01681 Eigenvalues --- 0.01807 0.01826 0.01878 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02147 0.02173 Eigenvalues --- 0.02181 0.02201 0.02208 0.02215 0.02230 Eigenvalues --- 0.02237 0.02246 0.02255 0.02266 0.02373 Eigenvalues --- 0.02391 0.02503 0.02871 0.03868 0.04425 Eigenvalues --- 0.04881 0.05083 0.05478 0.05585 0.05624 Eigenvalues --- 0.05743 0.05905 0.06216 0.06953 0.06992 Eigenvalues --- 0.07796 0.08650 0.08988 0.09538 0.12556 Eigenvalues --- 0.14519 0.15628 0.15795 0.15959 0.15992 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16019 Eigenvalues --- 0.16022 0.16038 0.16132 0.16444 0.16833 Eigenvalues --- 0.18918 0.19378 0.21002 0.22024 0.22063 Eigenvalues --- 0.22659 0.22885 0.23305 0.23428 0.23763 Eigenvalues --- 0.24006 0.24587 0.24777 0.24907 0.25014 Eigenvalues --- 0.25073 0.25273 0.25695 0.26150 0.26457 Eigenvalues --- 0.29353 0.29855 0.30053 0.31665 0.32427 Eigenvalues --- 0.33489 0.33952 0.34473 0.34525 0.34547 Eigenvalues --- 0.34625 0.34667 0.35227 0.35327 0.35393 Eigenvalues --- 0.35413 0.35439 0.35486 0.35523 0.35652 Eigenvalues --- 0.35949 0.36022 0.36447 0.36900 0.38204 Eigenvalues --- 0.39531 0.39626 0.41549 0.41766 0.42296 Eigenvalues --- 0.43387 0.44584 0.45187 0.45316 0.45675 Eigenvalues --- 0.46657 0.46902 0.47031 0.47245 0.47348 Eigenvalues --- 0.48049 0.48981 0.49469 0.49771 0.51703 Eigenvalues --- 0.52033 0.53068 0.53646 0.55181 0.58735 Eigenvalues --- 0.62902 0.65629 1.22177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.60955832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05379086D-03 Quartic linear search produced a step of -0.67119. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23571 -0.00000 -0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 -0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 0.00000 1.84126 R7 2.56781 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 -0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 -0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 R20 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 -0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 -0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 0.00000 2.88752 R24 2.83526 -0.00000 -0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 -0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 -0.00000 0.00000 -0.00000 2.59910 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 -0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 -0.00000 0.00000 -0.00000 2.69027 R33 2.65383 0.00000 -0.00000 0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 -0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 0.00000 -0.00000 0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 0.00000 2.65185 R40 2.61692 -0.00000 -0.00000 0.00000 0.00000 2.61692 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 -0.00000 0.00000 2.04945 R43 2.63758 -0.00000 -0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 0.00000 0.00000 -0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 -0.00000 0.00000 -0.00000 2.62846 R49 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 -0.00000 -0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 0.00000 0.00000 -0.00000 0.00000 1.91533 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 -0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 -0.00000 -0.00000 0.00000 -0.00000 1.95387 A9 2.02279 -0.00000 0.00000 0.00000 0.00000 2.02279 A10 2.11363 -0.00000 -0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 -0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 -0.00000 0.00000 0.00000 2.13580 A14 2.21484 0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 0.00000 0.00000 0.00000 1.96935 A16 1.87560 -0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 -0.00000 -0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 -0.00000 0.00000 -0.00000 0.00000 1.93362 A19 1.90467 -0.00000 -0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A22 1.92640 -0.00000 -0.00000 -0.00000 -0.00000 1.92640 A23 1.86504 -0.00000 -0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 -0.00000 0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 0.00000 -0.00000 0.00000 1.94074 A28 1.92495 -0.00000 0.00000 0.00000 0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 -0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 -0.00000 -0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 0.00000 -0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 -0.00000 -0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 -0.00000 0.00000 0.00000 1.88867 A39 1.98744 0.00000 0.00000 -0.00000 0.00000 1.98744 A40 2.14162 0.00000 -0.00000 -0.00000 -0.00000 2.14162 A41 2.15411 -0.00000 0.00000 0.00000 0.00000 2.15412 A42 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A43 2.10154 -0.00000 0.00000 -0.00000 0.00000 2.10154 A44 2.24937 -0.00000 -0.00000 -0.00000 -0.00000 2.24937 A45 1.99132 0.00000 0.00000 -0.00000 0.00000 1.99132 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20321 0.00000 -0.00000 0.00000 -0.00000 2.20321 A48 2.11560 0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09695 -0.00000 -0.00000 0.00000 0.00000 2.09695 A50 2.07064 0.00000 0.00000 -0.00000 0.00000 2.07064 A51 2.11124 -0.00000 -0.00000 0.00000 -0.00000 2.11124 A52 2.09712 0.00000 -0.00000 0.00000 -0.00000 2.09712 A53 2.07477 -0.00000 0.00000 -0.00000 0.00000 2.07477 A54 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 0.00000 2.10003 A56 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A57 2.09635 0.00000 -0.00000 0.00000 -0.00000 2.09635 A58 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A59 2.08914 0.00000 0.00000 -0.00000 0.00000 2.08914 A60 2.09241 -0.00000 -0.00000 0.00000 -0.00000 2.09241 A61 2.09074 0.00000 -0.00000 -0.00000 -0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 0.00000 2.10004 A63 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A64 2.08073 0.00000 -0.00000 0.00000 -0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 0.00000 2.09172 A66 2.10606 -0.00000 -0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 0.00000 0.00000 -0.00000 0.00000 2.13515 A68 2.04173 0.00000 0.00000 0.00000 0.00000 2.04174 A69 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 -0.00000 -0.00000 0.00000 0.00000 2.08992 A71 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 -0.00000 -0.00000 -0.00000 -0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 -0.00000 0.00000 0.00000 2.13932 A75 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 -0.00000 -0.00000 -0.00000 -0.00000 2.12012 A78 2.07991 -0.00000 -0.00000 0.00000 -0.00000 2.07991 A79 2.12003 -0.00000 -0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 -0.00000 0.00000 0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D2 3.13698 0.00000 -0.00000 -0.00000 -0.00000 3.13698 D3 0.00468 -0.00000 -0.00001 -0.00000 -0.00001 0.00467 D4 -3.12170 -0.00000 0.00000 -0.00000 -0.00000 -3.12171 D5 1.23517 -0.00000 -0.00001 -0.00001 -0.00001 1.23516 D6 -0.86150 0.00000 -0.00001 -0.00001 -0.00001 -0.86152 D7 -2.95681 0.00000 -0.00001 -0.00001 -0.00001 -2.95683 D8 0.01019 -0.00000 -0.00000 0.00000 -0.00000 0.01019 D9 3.04158 0.00000 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3.13962 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.12467 0.00000 -0.00000 0.00000 0.00000 -3.12467 D102 0.01465 0.00000 -0.00000 0.00000 0.00000 0.01465 D103 -0.00584 0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D104 3.13348 0.00000 0.00000 -0.00000 0.00000 3.13348 D105 0.00856 0.00000 0.00000 -0.00000 0.00000 0.00857 D106 3.12420 -0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 0.00000 0.00000 0.00000 0.00000 -3.10986 D108 0.00578 -0.00000 0.00000 0.00000 0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 -0.00000 0.00000 -0.00000 -3.13810 D113 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D114 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D115 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00397 0.00000 -0.00000 0.00000 -0.00000 -0.00397 D118 3.13251 -0.00000 -0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 -0.00000 -0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02149 -0.00000 -0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.644890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890073 8.121019 6.738543 2 9 0 -1.792112 10.950694 2.998580 3 9 0 2.392187 9.331477 -0.056336 4 8 0 1.183373 8.321433 4.471853 5 7 0 1.088370 11.290888 4.951944 6 7 0 2.381195 11.058478 5.299803 7 7 0 2.201329 12.985541 4.100848 8 7 0 -0.465047 7.306459 6.529156 9 7 0 3.549670 3.957853 12.089590 10 6 0 2.996034 12.106229 4.766372 11 6 0 1.007175 12.431269 4.235577 12 6 0 0.044751 10.326648 5.221226 13 6 0 0.056251 9.133930 4.228854 14 6 0 -1.259301 8.308584 4.411166 15 6 0 -1.275665 7.085643 3.495218 16 6 0 -1.414477 7.886294 5.842478 17 6 0 -2.156216 7.390610 8.102287 18 6 0 -0.862117 7.021163 7.818562 19 6 0 2.797056 4.480373 11.363038 20 6 0 0.073342 6.371377 8.737681 21 6 0 -0.235872 6.211319 10.098182 22 6 0 0.650174 5.591998 10.961438 23 6 0 1.880520 5.116449 10.478681 24 6 0 2.202504 5.273320 9.121861 25 6 0 1.306539 5.893542 8.267291 26 6 0 0.173482 9.633884 2.798817 27 6 0 1.244986 9.243919 1.993882 28 6 0 1.346511 9.726029 0.697729 29 6 0 0.416569 10.596567 0.150060 30 6 0 -0.652915 10.997912 0.943652 31 6 0 -0.751978 10.514502 2.237915 32 1 0 4.063783 12.241309 4.872836 33 1 0 0.067808 12.812405 3.857904 34 1 0 1.017033 7.871444 5.319914 35 1 0 -2.099520 8.960833 4.153468 36 1 0 -2.712644 7.261947 9.019468 37 1 0 -1.176384 6.584286 10.491129 38 1 0 0.401685 5.476016 12.010870 39 1 0 3.152078 4.906108 8.747316 40 1 0 1.553602 6.009350 7.217652 41 1 0 1.993607 8.567765 2.386717 42 1 0 0.530883 10.951964 -0.867336 43 1 0 -1.406552 11.683277 0.573181 44 1 0 -0.909213 10.856110 5.179712 45 1 0 0.184522 9.948804 6.236754 46 1 0 -0.415574 6.444545 3.702481 47 1 0 -2.186808 6.502505 3.646012 48 1 0 -1.233912 7.388941 2.445933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816628 0.000000 3 F 8.691252 5.427958 0.000000 4 O 4.665941 4.235215 4.794363 0.000000 5 N 5.391476 3.496933 5.533723 3.009513 0.000000 6 N 6.203620 4.766942 5.627689 3.100274 1.358829 7 N 7.519534 4.615536 5.538122 4.788297 2.198839 8 N 2.566730 5.244665 7.458765 2.824881 4.558110 9 N 9.350719 12.652309 13.331883 9.092311 10.525084 10 C 7.376829 5.233229 5.596641 4.206799 2.082882 11 C 6.327056 3.399745 5.472429 4.120391 1.349165 12 C 3.972435 2.950196 5.861184 2.424645 1.446172 13 C 4.000669 2.868911 4.884513 1.410532 2.498118 14 C 2.848031 3.043030 5.859885 2.443462 3.833815 15 C 3.767954 3.930902 5.577673 2.920250 5.039325 16 C 1.742243 4.197727 7.167653 2.969307 4.318397 17 C 1.712261 6.233345 9.540338 5.019894 5.971948 18 C 2.547298 6.287952 8.828481 4.132215 5.500223 19 C 8.184356 11.527778 12.413671 8.052710 9.508146 20 C 3.979903 7.575443 9.564202 4.819977 6.289966 21 C 4.688166 8.676860 10.943322 6.174335 7.351150 22 C 6.063179 9.903913 11.764763 7.060371 8.293575 23 C 6.765695 10.172440 11.358470 6.843970 8.324423 24 C 6.302692 9.256570 10.037126 5.652627 7.405445 25 C 4.991019 7.933204 9.070876 4.507236 6.338017 26 C 5.214937 2.374331 3.628498 2.354030 2.866817 27 C 6.393076 3.625805 2.350985 2.644828 3.600658 28 C 7.550903 4.079789 1.348229 4.030325 4.540239 29 C 7.776267 3.621843 2.355020 4.943897 4.898111 30 C 6.845594 2.350049 3.612427 4.794131 4.379990 31 C 5.527736 1.360424 4.068035 3.680437 3.369809 32 H 8.295406 6.282517 5.963060 4.880878 3.124522 33 H 6.249500 2.768340 5.730695 4.668002 2.133890 34 H 4.164165 4.770919 5.738189 0.974355 3.439925 35 H 2.830702 2.321166 6.167273 3.359700 4.028568 36 H 2.443789 7.120767 10.616613 6.081304 6.872032 37 H 4.402292 8.693844 11.468687 6.694611 7.613395 38 H 6.754934 10.770618 12.823577 8.095938 9.171298 39 H 7.132910 9.696907 9.882591 5.815482 7.709031 40 H 4.943170 7.308300 8.040563 3.608630 5.765805 41 H 6.556547 4.514908 2.590488 2.250545 3.849057 42 H 8.807190 4.510168 2.597721 5.987685 5.855739 43 H 7.273390 2.562790 4.511947 5.762754 5.054915 44 H 3.719474 2.354950 6.374946 3.362226 2.057000 45 H 3.611887 3.923854 6.697600 2.600175 2.066123 46 H 4.260443 4.764001 5.508775 2.582881 5.225901 47 H 3.560606 4.512354 6.532813 3.917732 5.946499 48 H 4.658896 3.647340 4.814913 3.288945 5.186355 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867242 6.727422 0.000000 9 N 9.893706 12.130011 7.632139 0.000000 10 C 1.326784 1.359290 6.174485 10.969597 0.000000 11 C 2.214739 1.323395 5.804448 11.829987 2.083976 12 C 2.449637 3.602192 3.330482 10.001021 3.476186 13 C 3.202528 4.410516 2.983754 10.039269 4.214950 14 C 4.648098 5.826336 2.474060 10.050535 5.714556 15 C 5.693204 6.874960 3.148117 10.340704 6.713384 16 C 4.976382 6.489195 1.307345 8.893920 6.198262 17 C 6.472656 8.142663 2.311250 7.761414 7.740223 18 C 5.758745 7.666806 1.378996 6.862172 7.075245 19 C 8.955848 11.199651 6.480316 1.169331 10.085101 20 C 6.254127 8.353186 2.458013 5.398634 7.563196 21 C 7.305370 9.370061 3.740294 4.834682 8.580406 22 C 8.058098 10.204816 4.881416 3.514290 9.290699 23 C 7.898048 10.134214 5.088868 2.592959 9.095705 24 C 6.936001 9.202658 4.239292 3.514645 8.141781 25 C 6.052886 8.273835 2.855865 4.836166 7.328594 26 C 3.627451 4.128082 4.442978 11.398879 4.236810 27 C 3.938618 4.399277 5.219834 11.626581 4.352664 28 C 4.901539 4.789192 6.568226 12.957633 4.994010 29 C 5.531092 4.949878 7.231522 14.015749 5.499369 30 C 5.309006 4.697368 6.697758 13.836766 5.399665 31 C 4.414505 4.277684 5.365502 12.591637 4.793150 32 H 2.100593 2.149089 6.899741 10.998249 1.081513 33 H 3.241465 2.154277 6.142878 12.581220 3.146189 34 H 3.466775 5.389125 1.994501 8.219425 4.707043 35 H 5.078485 5.890530 3.324507 10.951036 6.019454 36 H 7.361845 9.005525 3.354897 7.717465 8.610743 37 H 7.721699 9.655087 4.089593 5.638157 8.981857 38 H 8.951020 11.054417 5.843881 3.495830 10.157417 39 H 7.094453 9.368609 4.874989 3.496864 8.228852 40 H 5.464133 7.668198 2.496290 5.650549 6.727652 41 H 3.852266 4.743221 4.979525 10.854417 4.380450 42 H 6.439613 5.622160 8.306002 15.030389 6.256834 43 H 6.089200 5.211250 7.450945 14.726641 6.094628 44 H 3.298812 3.920956 3.823388 10.733778 4.121237 45 H 2.633367 4.225089 2.736681 9.026151 3.836808 46 H 5.626876 7.056310 2.955576 9.604707 6.695192 47 H 6.660223 7.841708 3.453016 10.520287 7.714841 48 H 5.888895 6.772117 4.155799 11.298458 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515392 0.000000 13 C 3.431727 1.551615 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859625 3.902142 2.551020 1.528010 0.000000 16 C 5.394750 2.910434 2.514641 1.500354 2.483937 17 C 7.096952 4.665306 4.789327 3.907877 4.700368 18 C 6.752873 4.300558 4.265348 3.664090 4.343557 19 C 10.826871 8.914929 8.947859 8.912786 9.234558 20 C 7.606792 5.292489 5.287865 4.924169 5.460166 21 C 8.637308 6.387439 6.563231 6.147200 6.741271 22 C 9.598974 7.465486 7.630578 7.343841 7.853934 23 C 9.656380 7.626077 7.650389 7.540752 7.912520 24 C 8.748761 6.738469 6.591830 6.586923 6.858664 25 C 7.686756 5.524766 5.326566 5.223567 5.555318 26 C 3.253411 2.522808 1.519442 2.531592 3.013061 27 C 3.903966 3.609517 2.533828 3.604105 3.642231 28 C 4.466525 4.745245 3.805811 4.752792 4.655469 29 C 4.517344 5.091938 4.348068 5.118636 5.136178 30 C 3.955651 4.385770 3.843163 4.429881 4.712129 31 C 3.280133 3.093576 2.554027 3.137910 3.689463 32 H 3.128105 4.465413 5.111832 6.634357 7.549068 33 H 1.081809 2.835166 3.697149 4.727761 5.893409 34 H 4.686992 2.642555 1.925457 2.489701 3.033721 35 H 4.658564 2.757436 2.164023 1.094442 2.151365 36 H 7.965210 5.605556 5.841326 4.944097 5.710808 37 H 8.836690 6.577866 6.872857 6.320287 7.014555 38 H 10.449754 8.351964 8.605779 8.278757 8.827272 39 H 9.032412 7.174332 6.919185 7.059696 7.206928 40 H 7.101577 4.990131 4.575803 4.590780 4.797882 41 H 4.395225 3.863438 2.732647 3.840180 3.756807 42 H 5.334315 6.139865 5.431545 6.168858 6.102781 43 H 4.449574 5.054804 4.690725 5.112765 5.449190 44 H 2.654253 1.091834 2.191382 2.683861 4.145869 45 H 3.293038 1.092519 2.170745 2.847406 4.224436 46 H 6.176510 4.193949 2.780734 2.165352 1.092575 47 H 6.760130 4.699491 3.506482 2.169712 1.092232 48 H 5.800894 4.238792 2.808615 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429530 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605822 5.692843 0.000000 20 C 3.590373 2.532487 1.463586 4.229304 0.000000 21 C 4.722887 3.010323 2.498938 3.714120 1.404348 22 C 5.977485 4.391535 3.769245 2.450733 2.425956 23 C 6.326407 5.207139 4.269218 1.423628 2.805676 24 C 5.537556 4.951857 3.761042 2.450537 2.426242 25 C 4.153878 3.776123 2.485146 3.715150 1.403698 26 C 3.852215 6.211808 5.752967 10.333813 6.776732 27 C 4.871096 7.232948 6.580838 10.624564 7.423144 28 C 6.121775 8.517673 7.930991 11.973713 8.804288 29 C 6.565206 8.951832 8.557131 12.992514 9.576914 30 C 5.853259 8.155893 7.944979 12.764960 9.092809 31 C 4.509907 6.791277 6.584769 11.501053 7.752006 32 H 7.065245 8.523322 7.758332 10.196050 8.081877 33 H 5.513825 7.235809 7.077433 11.541169 8.080785 34 H 2.487074 4.247624 3.239973 7.154522 3.849920 35 H 2.115815 4.249939 4.327401 9.799432 5.695755 36 H 3.488311 1.080457 2.219144 6.601990 2.938407 37 H 4.833412 2.704958 2.726213 4.579836 2.163729 38 H 6.867091 5.048322 4.643287 2.673723 3.409288 39 H 6.178432 5.896338 4.631393 2.673816 3.409652 40 H 3.771407 4.056256 2.687110 4.590008 2.152376 41 H 4.901196 7.160619 6.328672 9.895789 6.989012 42 H 7.629179 10.017878 9.635169 14.021379 10.651173 43 H 6.494815 8.699219 8.632917 13.637197 9.852178 44 H 3.084535 4.701718 4.655381 9.623927 5.808389 45 H 2.639356 3.937465 3.488360 7.937749 4.366346 46 H 2.766954 4.825263 4.180193 8.535988 5.059410 47 H 2.708474 4.544012 4.408400 9.406402 5.572304 48 H 3.437512 5.731055 5.398022 10.208978 6.506185 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413208 1.384817 0.000000 26 C 8.072314 9.120991 9.072018 7.944327 6.721472 27 C 8.778911 9.700896 9.456835 8.215265 7.112276 28 C 10.160002 11.086876 10.825914 9.566887 8.484564 29 C 10.891336 11.915796 11.783686 10.583937 9.423371 30 C 10.338801 11.457661 11.485934 10.383037 9.139460 31 C 8.975943 10.114195 10.197022 9.142629 7.870460 32 H 9.063777 9.640391 9.325007 8.370868 7.708363 33 H 9.088874 10.145621 10.312534 9.439489 8.297458 34 H 5.211298 6.095675 5.911724 4.755038 3.561311 35 H 6.809745 8.078263 8.404066 7.535919 6.158981 36 H 2.898593 4.227118 5.275379 5.303187 4.311859 37 H 1.085391 2.131230 3.391071 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142154 1.084525 41 H 8.366009 9.175285 8.797969 7.500611 6.496513 42 H 11.970974 12.987046 12.829921 11.611433 10.470467 43 H 11.047101 12.216779 12.330733 11.277976 10.004059 44 H 6.798442 7.973138 8.294901 7.509384 6.250582 45 H 5.390376 6.443697 6.649963 5.852883 4.671953 46 H 6.402474 7.386143 7.276865 6.131539 4.909864 47 H 6.746957 7.898921 8.071534 7.124736 5.824991 48 H 7.806394 8.904640 8.910048 7.800821 6.525206 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828739 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379453 2.719838 2.394029 1.385141 32 H 5.121978 5.021786 5.580477 6.189665 6.263526 33 H 3.351988 4.194570 4.598641 4.333552 3.507804 34 H 3.189625 3.605293 4.991256 5.874883 5.631625 35 H 2.730314 3.991199 4.939918 5.003359 4.067588 36 H 7.256191 8.303608 9.581220 9.978881 9.133385 37 H 8.384143 9.227128 10.589912 11.205963 10.531308 38 H 10.109494 10.735376 12.121983 12.918943 12.413172 39 H 8.161406 8.249999 9.554453 10.666637 10.605905 40 H 5.879463 6.151866 7.507728 8.502133 8.313696 41 H 2.149254 1.082560 2.147787 3.406717 3.871967 42 H 3.912256 3.407922 2.148859 1.083730 2.164063 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452348 4.429831 5.663978 6.125462 5.460664 46 H 3.366821 3.676039 4.785564 5.527336 5.329223 47 H 4.011763 4.692770 5.618525 5.980016 5.464820 48 H 2.673023 3.128934 3.895739 4.275978 3.952098 31 32 33 34 35 31 C 0.000000 32 H 5.754670 0.000000 33 H 2.928612 4.162217 0.000000 34 H 4.428756 5.345866 5.239427 0.000000 35 H 2.810534 7.018925 4.429365 3.501466 0.000000 36 H 7.772567 9.375957 8.073428 5.288542 5.190385 37 H 9.151080 9.540780 9.183527 5.762753 6.831259 38 H 11.055675 10.494364 10.972918 7.133416 8.952025 39 H 9.437587 8.345536 9.794315 5.009862 8.069914 40 H 7.099992 7.115931 7.731562 2.712325 5.607653 41 H 3.369001 4.895032 4.887746 3.168944 4.475444 42 H 3.388169 6.862461 5.099370 6.928782 6.007670 43 H 2.136782 6.980186 3.773336 6.552504 4.550863 44 H 2.965736 5.171425 2.555159 3.555040 2.462129 45 H 4.145812 4.707920 3.724615 2.418490 3.245460 46 H 4.338511 7.418682 6.388071 2.589304 3.061171 47 H 4.487493 8.573730 6.703956 3.865299 2.511674 48 H 3.169332 7.582935 5.753442 3.682300 2.477055 36 37 38 39 40 36 H 0.000000 37 H 2.232735 0.000000 38 H 4.673016 2.455235 0.000000 39 H 6.326058 4.959108 4.305838 0.000000 40 H 4.797541 4.301050 4.958457 2.472275 0.000000 41 H 8.236950 8.925499 10.233155 7.430142 5.484253 42 H 11.040181 12.288454 13.994674 11.656096 9.531129 43 H 9.622567 11.154298 13.138513 11.555414 9.225234 44 H 5.560045 6.821365 8.793668 8.038931 5.806009 45 H 4.832833 5.592116 7.307080 6.366953 4.284371 46 H 5.849361 6.832576 8.404480 6.367518 4.052589 47 H 5.452273 6.919774 8.816168 7.554832 5.195236 48 H 6.739002 8.085541 9.890525 8.069002 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472453 7.182923 6.133185 1.771101 0.000000 46 H 3.470368 6.488131 6.182141 4.678439 4.366060 47 H 4.829802 6.895929 6.073836 4.789400 4.920582 48 H 3.436570 5.175653 4.688104 4.427215 4.789069 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417291 0.0696924 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8390578117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-20963.chk" B after Tr= -0.000011 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000067 -0.000008 -0.000000 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2084 293. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.86D-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 0.000000850 0.000000773 0.000002078 2 9 -0.000000785 0.000000580 0.000001368 3 9 -0.000003181 -0.000000065 -0.000001173 4 8 -0.000000654 -0.000000044 -0.000000612 5 7 0.000000211 -0.000000161 -0.000000363 6 7 0.000000500 -0.000000513 -0.000001096 7 7 0.000000628 -0.000000252 -0.000000802 8 7 0.000000462 -0.000000026 0.000000178 9 7 0.000002962 -0.000001224 -0.000002275 10 6 0.000000360 -0.000000420 -0.000001412 11 6 -0.000000070 -0.000000446 0.000000128 12 6 0.000000425 0.000000568 0.000000461 13 6 -0.000000811 -0.000000204 0.000000207 14 6 -0.000000447 0.000000692 0.000000926 15 6 -0.000001518 0.000000426 0.000000894 16 6 -0.000000136 0.000000315 0.000000944 17 6 0.000001229 0.000000494 0.000001313 18 6 0.000001020 0.000000100 0.000000809 19 6 0.000002444 -0.000000912 -0.000001929 20 6 0.000001528 -0.000000160 0.000000006 21 6 0.000002250 -0.000000359 0.000000249 22 6 0.000002745 -0.000000492 -0.000000481 23 6 0.000002315 -0.000000768 -0.000001131 24 6 0.000001428 -0.000000717 -0.000001196 25 6 0.000001180 -0.000000341 -0.000000762 26 6 -0.000001237 0.000000263 0.000000060 27 6 -0.000001986 0.000000024 -0.000000423 28 6 -0.000002494 0.000000047 -0.000000513 29 6 -0.000002707 0.000000358 0.000000092 30 6 -0.000002198 0.000000576 0.000000805 31 6 -0.000001666 0.000000568 0.000001015 32 1 0.000000505 -0.000000833 -0.000001969 33 1 -0.000000053 0.000000210 0.000000399 34 1 -0.000000258 -0.000000152 -0.000000479 35 1 -0.000000752 0.000000578 0.000001494 36 1 0.000001847 0.000000463 0.000001774 37 1 0.000002564 -0.000000027 0.000000779 38 1 0.000003240 -0.000000474 -0.000000292 39 1 0.000001116 -0.000000884 -0.000001990 40 1 0.000000485 -0.000000418 -0.000000942 41 1 -0.000001858 -0.000000174 -0.000000999 42 1 -0.000003279 0.000000428 0.000000030 43 1 -0.000002219 0.000000761 0.000001257 44 1 0.000000390 0.000000267 0.000000891 45 1 0.000000816 -0.000000068 0.000000152 46 1 -0.000001553 0.000000306 0.000000293 47 1 -0.000001566 0.000000737 0.000001374 48 1 -0.000002071 0.000000599 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000057 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 34 DE= -2.96D-11 DEPred=-3.64D-12 R= 8.11D+00 Trust test= 8.11D+00 RLast= 1.24D-04 DXMaxT set to 5.72D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00287 0.00342 0.00359 0.00739 Eigenvalues --- 0.00787 0.00949 0.01221 0.01522 0.01681 Eigenvalues --- 0.01820 0.01854 0.01874 0.02027 0.02047 Eigenvalues --- 0.02120 0.02123 0.02132 0.02146 0.02173 Eigenvalues --- 0.02181 0.02206 0.02208 0.02215 0.02230 Eigenvalues --- 0.02237 0.02246 0.02253 0.02264 0.02321 Eigenvalues --- 0.02400 0.02502 0.02883 0.03942 0.04425 Eigenvalues --- 0.04887 0.05108 0.05474 0.05584 0.05623 Eigenvalues --- 0.05744 0.05910 0.06223 0.06976 0.07008 Eigenvalues --- 0.07852 0.08633 0.08878 0.09710 0.12650 Eigenvalues --- 0.14417 0.15604 0.15727 0.15966 0.15980 Eigenvalues --- 0.15997 0.16001 0.16003 0.16010 0.16012 Eigenvalues --- 0.16023 0.16027 0.16133 0.16448 0.16841 Eigenvalues --- 0.18797 0.19387 0.21106 0.22026 0.22112 Eigenvalues --- 0.22658 0.22845 0.23326 0.23410 0.23765 Eigenvalues --- 0.24006 0.24550 0.24734 0.24943 0.25018 Eigenvalues --- 0.25068 0.25274 0.25673 0.26125 0.26343 Eigenvalues --- 0.29365 0.29864 0.30062 0.31239 0.32748 Eigenvalues --- 0.33479 0.33779 0.34470 0.34526 0.34557 Eigenvalues --- 0.34610 0.34680 0.35226 0.35369 0.35394 Eigenvalues --- 0.35439 0.35482 0.35495 0.35540 0.35627 Eigenvalues --- 0.35951 0.35968 0.36367 0.36803 0.38339 Eigenvalues --- 0.39299 0.40039 0.41534 0.41848 0.42290 Eigenvalues --- 0.43393 0.44629 0.45184 0.45359 0.45697 Eigenvalues --- 0.46610 0.46747 0.46950 0.47184 0.47375 Eigenvalues --- 0.48032 0.48924 0.49473 0.49760 0.50451 Eigenvalues --- 0.51722 0.53071 0.53642 0.55330 0.58263 Eigenvalues --- 0.63135 0.64286 1.22191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.48675227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95822943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 0.00000 0.00000 -0.00000 -0.00000 2.56781 R8 2.54955 -0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 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R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.928120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121092 6.738570 2 9 0 -1.792112 10.950685 2.998573 3 9 0 2.392192 9.331467 -0.056335 4 8 0 1.183379 8.321441 4.471860 5 7 0 1.088362 11.290900 4.951932 6 7 0 2.381190 11.058501 5.299788 7 7 0 2.201306 12.985560 4.100828 8 7 0 -0.465049 7.306451 6.529158 9 7 0 3.549654 3.957802 12.089575 10 6 0 2.996019 12.106255 4.766352 11 6 0 1.007156 12.431280 4.235562 12 6 0 0.044750 10.326655 5.221221 13 6 0 0.056255 9.133932 4.228855 14 6 0 -1.259296 8.308582 4.411171 15 6 0 -1.275651 7.085633 3.495234 16 6 0 -1.414471 7.886307 5.842487 17 6 0 -2.156196 7.390671 8.102310 18 6 0 -0.862112 7.021180 7.818574 19 6 0 2.797042 4.480332 11.363028 20 6 0 0.073341 6.371377 8.737687 21 6 0 -0.235888 6.211278 10.098179 22 6 0 0.650155 5.591944 10.961431 23 6 0 1.880511 5.116421 10.478676 24 6 0 2.202509 5.273329 9.121864 25 6 0 1.306548 5.893564 8.267300 26 6 0 0.173485 9.633881 2.798816 27 6 0 1.244990 9.243915 1.993883 28 6 0 1.346515 9.726020 0.697728 29 6 0 0.416571 10.596554 0.150055 30 6 0 -0.652914 10.997899 0.943645 31 6 0 -0.751977 10.514494 2.237910 32 1 0 4.063768 12.241343 4.872813 33 1 0 0.067785 12.812408 3.857891 34 1 0 1.017035 7.871445 5.319917 35 1 0 -2.099515 8.960826 4.153465 36 1 0 -2.712616 7.262040 9.019501 37 1 0 -1.176410 6.584220 10.491126 38 1 0 0.401652 5.475932 12.010856 39 1 0 3.152091 4.906136 8.747321 40 1 0 1.553624 6.009401 7.217667 41 1 0 1.993613 8.567764 2.386720 42 1 0 0.530884 10.951947 -0.867342 43 1 0 -1.406553 11.683260 0.573172 44 1 0 -0.909217 10.856111 5.179706 45 1 0 0.184526 9.948817 6.236750 46 1 0 -0.415558 6.444541 3.702505 47 1 0 -2.186791 6.502493 3.646030 48 1 0 -1.233896 7.388922 2.445946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816600 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665930 4.235215 4.794364 0.000000 5 N 5.391427 3.496926 5.533722 3.009516 0.000000 6 N 6.203579 4.766934 5.627683 3.100277 1.358829 7 N 7.519481 4.615525 5.538125 4.788303 2.198839 8 N 2.566729 5.244671 7.458769 2.824889 4.558132 9 N 9.350721 12.652321 13.331884 9.092316 10.525125 10 C 7.376782 5.233219 5.596638 4.206805 2.082882 11 C 6.327001 3.399736 5.472434 4.120396 1.349165 12 C 3.972390 2.950194 5.861184 2.424644 1.446171 13 C 4.000650 2.868910 4.884514 1.410532 2.498118 14 C 2.848032 3.043031 5.859886 2.443462 3.833816 15 C 3.767981 3.930907 5.577677 2.920247 5.039325 16 C 1.742243 4.197723 7.167654 2.969307 4.318393 17 C 1.712261 6.233329 9.540336 5.019887 5.971920 18 C 2.547299 6.287951 8.828482 4.132216 5.500227 19 C 8.184358 11.527789 12.413672 8.052716 9.508185 20 C 3.979903 7.575448 9.564205 4.819981 6.289986 21 C 4.688167 8.676879 10.943333 6.174349 7.351195 22 C 6.063180 9.903932 11.764772 7.060383 8.293624 23 C 6.765697 10.172451 11.358472 6.843975 8.324458 24 C 6.302694 9.256569 10.037121 5.652624 7.405458 25 C 4.991021 7.933199 9.070870 4.507230 6.338020 26 C 5.214922 2.374331 3.628498 2.354030 2.866815 27 C 6.393067 3.625804 2.350985 2.644829 3.600658 28 C 7.550895 4.079788 1.348229 4.030326 4.540236 29 C 7.776256 3.621843 2.355020 4.943898 4.898106 30 C 6.845577 2.350048 3.612427 4.794131 4.379983 31 C 5.527717 1.360424 4.068035 3.680437 3.369803 32 H 8.295362 6.282508 5.963056 4.880884 3.124522 33 H 6.249441 2.768331 5.730705 4.668007 2.133890 34 H 4.164154 4.770918 5.738188 0.974355 3.439938 35 H 2.830700 2.321166 6.167270 3.359700 4.028568 36 H 2.443787 7.120745 10.616609 6.081295 6.871992 37 H 4.402294 8.693875 11.468706 6.694633 7.613455 38 H 6.754935 10.770644 12.823591 8.095955 9.171360 39 H 7.132912 9.696898 9.882578 5.815471 7.709032 40 H 4.943174 7.308283 8.040548 3.608610 5.765784 41 H 6.556541 4.514908 2.590488 2.250547 3.849060 42 H 8.807179 4.510168 2.597721 5.987686 5.855734 43 H 7.273371 2.562790 4.511948 5.762754 5.054907 44 H 3.719417 2.354950 6.374948 3.362224 2.057000 45 H 3.611840 3.923854 6.697599 2.600173 2.066123 46 H 4.260470 4.764006 5.508782 2.582878 5.225901 47 H 3.560651 4.512360 6.532816 3.917731 5.946500 48 H 4.658920 3.647350 4.814914 3.288941 5.186356 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867269 6.727445 0.000000 9 N 9.893759 12.130068 7.632138 0.000000 10 C 1.326784 1.359290 6.174511 10.969658 0.000000 11 C 2.214738 1.323395 5.804467 11.830032 2.083976 12 C 2.449637 3.602192 3.330499 10.001047 3.476186 13 C 3.202528 4.410518 2.983763 10.039277 4.214951 14 C 4.648100 5.826337 2.474058 10.050532 5.714558 15 C 5.693205 6.874962 3.148100 10.340677 6.713386 16 C 4.976382 6.489191 1.307345 8.893920 6.198261 17 C 6.472633 8.142632 2.311250 7.761417 7.740198 18 C 5.758755 7.666811 1.378996 6.862173 7.075254 19 C 8.955899 11.199703 6.480315 1.169331 10.085158 20 C 6.254155 8.353210 2.458013 5.398634 7.563225 21 C 7.305425 9.370114 3.740298 4.834682 8.580463 22 C 8.058159 10.204876 4.881419 3.514290 9.290765 23 C 7.898094 10.134259 5.088868 2.592958 9.095756 24 C 6.936022 9.202679 4.239289 3.514644 8.141806 25 C 6.052896 8.273843 2.855861 4.836165 7.328606 26 C 3.627447 4.128081 4.442984 11.398886 4.236807 27 C 3.938614 4.399280 5.219839 11.626585 4.352664 28 C 4.901532 4.789192 6.568231 12.957637 4.994005 29 C 5.531082 4.949872 7.231527 14.015755 5.499359 30 C 5.308996 4.697358 6.697764 13.836774 5.399653 31 C 4.414496 4.277676 5.365508 12.591646 4.793141 32 H 2.100593 2.149089 6.899769 10.998319 1.081513 33 H 3.241465 2.154277 6.142893 12.581259 3.146189 34 H 3.466792 5.389141 1.994507 8.219431 4.707061 35 H 5.078486 5.890528 3.324508 10.951038 6.019454 36 H 7.361810 9.005479 3.354897 7.717472 8.610703 37 H 7.721768 9.655156 4.089602 5.638156 8.981930 38 H 8.951094 11.054493 5.843885 3.495831 10.157497 39 H 7.094460 9.368616 4.874983 3.496864 8.228862 40 H 5.464114 7.668179 2.496282 5.650548 6.727635 41 H 3.852266 4.743229 4.979530 10.854419 4.380455 42 H 6.439602 5.622153 8.306007 15.030395 6.256823 43 H 6.089188 5.211237 7.450950 14.726651 6.094615 44 H 3.298812 3.920955 3.823400 10.733801 4.121237 45 H 2.633369 4.225089 2.736704 9.026180 3.836809 46 H 5.626877 7.056314 2.955555 9.604672 6.695195 47 H 6.660224 7.841709 3.452995 10.520253 7.714842 48 H 5.888894 6.772119 4.155785 11.298431 6.747569 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551615 0.000000 14 C 4.707895 2.535613 1.563687 0.000000 15 C 5.859627 3.902142 2.551020 1.528009 0.000000 16 C 5.394744 2.910429 2.514639 1.500354 2.483938 17 C 7.096920 4.665280 4.789317 3.907877 4.700379 18 C 6.752875 4.300559 4.265349 3.664090 4.343551 19 C 10.826912 8.914953 8.947867 8.912783 9.234534 20 C 7.606810 5.292502 5.287870 4.924168 5.460152 21 C 8.637353 6.387473 6.563248 6.147204 6.741253 22 C 9.599024 7.465521 7.630594 7.343843 7.853912 23 C 9.656417 7.626099 7.650397 7.540750 7.912498 24 C 8.748775 6.738474 6.591828 6.586917 6.858645 25 C 7.686759 5.524764 5.326561 5.223561 5.555303 26 C 3.253412 2.522808 1.519442 2.531593 3.013064 27 C 3.903971 3.609517 2.533829 3.604105 3.642233 28 C 4.466527 4.745245 3.805811 4.752793 4.655474 29 C 4.517342 5.091937 4.348068 5.118638 5.136185 30 C 3.955645 4.385768 3.843162 4.429882 4.712137 31 C 3.280127 3.093575 2.554027 3.137911 3.689469 32 H 3.128105 4.465414 5.111833 6.634359 7.549070 33 H 1.081809 2.835166 3.697151 4.727759 5.893411 34 H 4.687004 2.642562 1.925457 2.489697 3.033707 35 H 4.658561 2.757439 2.164023 1.094442 2.151365 36 H 7.965162 5.605521 5.841311 4.944097 5.710825 37 H 8.836750 6.577914 6.872884 6.320296 7.014540 38 H 10.449818 8.352008 8.605801 8.278760 8.827248 39 H 9.032414 7.174327 6.919176 7.059686 7.206908 40 H 7.101556 4.990108 4.575785 4.590770 4.797872 41 H 4.395232 3.863439 2.732647 3.840181 3.756807 42 H 5.334313 6.139863 5.431545 6.168859 6.102788 43 H 4.449565 5.054802 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191381 2.683860 4.145868 45 H 3.293037 1.092519 2.170745 2.847408 4.224435 46 H 6.176512 4.193947 2.780733 2.165352 1.092575 47 H 6.760130 4.699492 3.506482 2.169711 1.092231 48 H 5.800897 4.238793 2.808615 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590374 2.532489 1.463586 4.229304 0.000000 21 C 4.722891 3.010323 2.498939 3.714119 1.404348 22 C 5.977488 4.391536 3.769246 2.450732 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485147 3.715149 1.403698 26 C 3.852214 6.211800 5.752968 10.333821 6.776736 27 C 4.871097 7.232943 6.580840 10.624569 7.423148 28 C 6.121775 8.517669 7.930992 11.973717 8.804291 29 C 6.565206 8.951825 8.557132 12.992520 9.576917 30 C 5.853258 8.155883 7.944980 12.764968 9.092813 31 C 4.509905 6.791266 6.584769 11.501062 7.752011 32 H 7.065246 8.523298 7.758344 10.196115 8.081909 33 H 5.513817 7.235773 7.077432 11.541205 8.080799 34 H 2.487071 4.247617 3.239974 7.154528 3.849925 35 H 2.115815 4.249939 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938411 37 H 4.833420 2.704955 2.726216 4.579834 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409288 39 H 6.178428 5.896343 4.631393 2.673816 3.409652 40 H 3.771403 4.056262 2.687111 4.590007 2.152377 41 H 4.901198 7.160616 6.328674 9.895792 6.989015 42 H 7.629178 10.017872 9.635170 14.021385 10.651177 43 H 6.494813 8.699207 8.632917 13.637206 9.852182 44 H 3.084525 4.701685 4.655377 9.623948 5.808398 45 H 2.639353 3.937436 3.488363 7.937776 4.366363 46 H 2.766955 4.825274 4.180185 8.535955 5.059391 47 H 2.708476 4.544032 4.408393 9.406370 5.572285 48 H 3.437512 5.731065 5.398017 10.208953 6.506172 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072330 9.121006 9.072025 7.944324 6.721467 27 C 8.778924 9.700908 9.456839 8.215260 7.112270 28 C 10.160015 11.086888 10.825918 9.566883 8.484558 29 C 10.891351 11.915809 11.783692 10.583933 9.423366 30 C 10.338818 11.457677 11.485941 10.383034 9.139455 31 C 8.975960 10.114212 10.197030 9.142627 7.870455 32 H 9.063839 9.640463 9.325065 8.370898 7.708378 33 H 9.088912 10.145665 10.312565 9.439500 8.297458 34 H 5.211312 6.095687 5.911730 4.755035 3.561306 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898591 4.227119 5.275385 5.303197 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366021 9.175295 8.797972 7.500606 6.496508 42 H 11.970988 12.987060 12.829926 11.611429 10.470462 43 H 11.047118 12.216795 12.330742 11.277973 10.004054 44 H 6.798472 7.973169 8.294921 7.509387 6.250577 45 H 5.390416 6.443738 6.649989 5.852890 4.671952 46 H 6.402448 7.386113 7.276836 6.131514 4.909845 47 H 6.746930 7.898889 8.071505 7.124715 5.824976 48 H 7.806379 8.904620 8.910026 7.800801 6.525190 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828739 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379453 2.719838 2.394029 1.385141 32 H 5.121975 5.021784 5.580470 6.189653 6.263513 33 H 3.351992 4.194577 4.598649 4.333556 3.507802 34 H 3.189625 3.605293 4.991256 5.874882 5.631625 35 H 2.730313 3.991197 4.939916 5.003358 4.067587 36 H 7.256179 8.303600 9.581213 9.978871 9.133371 37 H 8.384169 9.227150 10.589934 11.205988 10.531334 38 H 10.109515 10.735393 12.122000 12.918963 12.413194 39 H 8.161396 8.249987 9.554441 10.666626 10.605895 40 H 5.879446 6.151849 7.507713 8.502117 8.313680 41 H 2.149254 1.082560 2.147787 3.406717 3.871967 42 H 3.912256 3.407922 2.148859 1.083730 2.164063 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170042 5.143303 5.207924 4.246175 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366825 3.676044 4.785571 5.527346 5.329232 47 H 4.011766 4.692772 5.618529 5.980023 5.464828 48 H 2.673027 3.128935 3.895743 4.275986 3.952109 31 32 33 34 35 31 C 0.000000 32 H 5.754660 0.000000 33 H 2.928610 4.162218 0.000000 34 H 4.428756 5.345885 5.239437 0.000000 35 H 2.810533 7.018925 4.429361 3.501464 0.000000 36 H 7.772550 9.375919 8.073378 5.288534 5.190383 37 H 9.151108 9.540857 9.183580 5.762773 6.831276 38 H 11.055698 10.494453 10.972975 7.133432 8.952035 39 H 9.437577 8.345551 9.794314 5.009853 8.069907 40 H 7.099975 7.115916 7.731540 2.712304 5.607644 41 H 3.369001 4.895036 4.887756 3.168944 4.475442 42 H 3.388169 6.862448 5.099373 6.928781 6.007668 43 H 2.136782 6.980170 3.773331 6.552503 4.550862 44 H 2.965736 5.171424 2.555157 3.555043 2.462130 45 H 4.145812 4.707921 3.724614 2.418497 3.245466 46 H 4.338517 7.418685 6.388074 2.589286 3.061171 47 H 4.487499 8.573732 6.703956 3.865285 2.511675 48 H 3.169341 7.582935 5.753448 3.682286 2.477055 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673014 2.455232 0.000000 39 H 6.326070 4.959107 4.305838 0.000000 40 H 4.797553 4.301051 4.958457 2.472273 0.000000 41 H 8.236946 8.925519 10.233169 7.430130 5.484237 42 H 11.040171 12.288478 13.994693 11.656085 9.531114 43 H 9.622550 11.154326 13.138537 11.555404 9.225218 44 H 5.560001 6.821409 8.793709 8.038924 5.805985 45 H 4.832794 5.592171 7.307130 6.366949 4.284347 46 H 5.849378 6.832553 8.404448 6.367494 4.052578 47 H 5.452301 6.919746 8.816132 7.554812 5.195232 48 H 6.739016 8.085529 9.890504 8.068980 5.695846 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632896 6.216902 4.706557 0.000000 45 H 4.472453 7.182922 6.133184 1.771101 0.000000 46 H 3.470370 6.488141 6.182150 4.678437 4.366057 47 H 4.829802 6.895936 6.073844 4.789399 4.920582 48 H 3.436566 5.175662 4.688116 4.427218 4.789069 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393240900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000075 0.000007 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2485 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1277 227. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.63D-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 0.000000453 0.000000470 0.000001866 2 9 -0.000001059 0.000000748 0.000001571 3 9 -0.000003258 -0.000000031 -0.000001110 4 8 -0.000000565 -0.000000252 -0.000000631 5 7 0.000000023 0.000000323 -0.000000571 6 7 0.000000982 -0.000000813 -0.000000774 7 7 0.000000035 -0.000000282 -0.000000717 8 7 0.000000288 -0.000000152 0.000000694 9 7 0.000002974 -0.000001247 -0.000002213 10 6 0.000000258 -0.000000592 -0.000001463 11 6 0.000000203 -0.000000116 -0.000000128 12 6 0.000000195 0.000000428 0.000000549 13 6 -0.000000956 -0.000000037 0.000000043 14 6 -0.000000353 0.000000680 0.000000833 15 6 -0.000001437 0.000000401 0.000000933 16 6 0.000000262 0.000000476 0.000001275 17 6 0.000001643 0.000000550 0.000001479 18 6 0.000001119 0.000000058 0.000000319 19 6 0.000002802 -0.000001152 -0.000001702 20 6 0.000001426 -0.000000135 -0.000000119 21 6 0.000002229 -0.000000139 0.000000002 22 6 0.000002499 -0.000000405 -0.000000312 23 6 0.000002202 -0.000000676 -0.000001202 24 6 0.000001492 -0.000000676 -0.000001578 25 6 0.000000879 -0.000000356 -0.000000742 26 6 -0.000001258 0.000000121 0.000000328 27 6 -0.000001840 -0.000000002 -0.000000543 28 6 -0.000002591 0.000000146 -0.000000676 29 6 -0.000002768 0.000000317 0.000000299 30 6 -0.000002074 0.000000564 0.000000614 31 6 -0.000001518 0.000000490 0.000000621 32 1 0.000000562 -0.000000848 -0.000001982 33 1 0.000000155 0.000000083 0.000000498 34 1 -0.000000242 -0.000000131 -0.000000430 35 1 -0.000000813 0.000000677 0.000001473 36 1 0.000001872 0.000000481 0.000001712 37 1 0.000002616 -0.000000006 0.000000775 38 1 0.000003268 -0.000000513 -0.000000217 39 1 0.000001157 -0.000000908 -0.000001932 40 1 0.000000467 -0.000000405 -0.000000867 41 1 -0.000001825 -0.000000208 -0.000000957 42 1 -0.000003276 0.000000398 0.000000096 43 1 -0.000002172 0.000000736 0.000001284 44 1 0.000000392 0.000000298 0.000000903 45 1 0.000000841 -0.000000105 0.000000168 46 1 -0.000001596 0.000000331 0.000000309 47 1 -0.000001617 0.000000766 0.000001395 48 1 -0.000002075 0.000000648 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000080 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 35 DE= -4.09D-12 DEPred=-2.93D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.60D-04 DXMaxT set to 5.72D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00289 0.00342 0.00356 0.00736 Eigenvalues --- 0.00787 0.00951 0.01223 0.01525 0.01683 Eigenvalues --- 0.01810 0.01828 0.01877 0.02027 0.02046 Eigenvalues --- 0.02120 0.02124 0.02132 0.02145 0.02173 Eigenvalues --- 0.02182 0.02200 0.02208 0.02215 0.02230 Eigenvalues --- 0.02237 0.02246 0.02251 0.02266 0.02362 Eigenvalues --- 0.02399 0.02507 0.02914 0.03932 0.04428 Eigenvalues --- 0.04887 0.05109 0.05479 0.05584 0.05623 Eigenvalues --- 0.05696 0.05910 0.06244 0.06974 0.07001 Eigenvalues --- 0.07874 0.08639 0.08817 0.09659 0.12619 Eigenvalues --- 0.14387 0.15583 0.15724 0.15966 0.15975 Eigenvalues --- 0.15997 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16024 0.16031 0.16132 0.16439 0.16782 Eigenvalues --- 0.18773 0.19426 0.21109 0.22025 0.22080 Eigenvalues --- 0.22640 0.22825 0.23272 0.23408 0.23763 Eigenvalues --- 0.24049 0.24492 0.24722 0.24931 0.25016 Eigenvalues --- 0.25062 0.25267 0.25666 0.26129 0.26273 Eigenvalues --- 0.29381 0.29867 0.30049 0.30739 0.32819 Eigenvalues --- 0.33457 0.33677 0.34466 0.34524 0.34560 Eigenvalues --- 0.34593 0.34673 0.35227 0.35340 0.35392 Eigenvalues --- 0.35438 0.35463 0.35490 0.35527 0.35624 Eigenvalues --- 0.35867 0.35953 0.36240 0.36838 0.38439 Eigenvalues --- 0.39275 0.40070 0.41585 0.41786 0.42295 Eigenvalues --- 0.43487 0.44475 0.45171 0.45343 0.45690 Eigenvalues --- 0.46416 0.46694 0.46944 0.47159 0.47324 Eigenvalues --- 0.48023 0.48766 0.49318 0.49722 0.50457 Eigenvalues --- 0.51839 0.53074 0.53624 0.55244 0.58195 Eigenvalues --- 0.62934 0.64075 1.22244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.48919468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88842854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56781 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 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0.00000 0.00000 0.00000 0.01465 D103 -0.00584 0.00000 0.00000 -0.00000 -0.00000 -0.00584 D104 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D105 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D106 3.12420 0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 0.00000 0.00000 0.00000 0.00000 -3.10986 D108 0.00578 -0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D118 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 -0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.121791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890047 8.121088 6.738568 2 9 0 -1.792114 10.950686 2.998570 3 9 0 2.392195 9.331469 -0.056333 4 8 0 1.183376 8.321440 4.471858 5 7 0 1.088361 11.290898 4.951936 6 7 0 2.381187 11.058496 5.299794 7 7 0 2.201308 12.985558 4.100839 8 7 0 -0.465050 7.306448 6.529155 9 7 0 3.549657 3.957806 12.089574 10 6 0 2.996019 12.106249 4.766362 11 6 0 1.007157 12.431279 4.235569 12 6 0 0.044747 10.326653 5.221221 13 6 0 0.056252 9.133931 4.228854 14 6 0 -1.259298 8.308581 4.411169 15 6 0 -1.275652 7.085632 3.495231 16 6 0 -1.414472 7.886305 5.842485 17 6 0 -2.156193 7.390675 8.102310 18 6 0 -0.862111 7.021180 7.818572 19 6 0 2.797045 4.480336 11.363026 20 6 0 0.073342 6.371378 8.737685 21 6 0 -0.235885 6.211285 10.098179 22 6 0 0.650159 5.591952 10.961430 23 6 0 1.880513 5.116424 10.478675 24 6 0 2.202508 5.273328 9.121861 25 6 0 1.306547 5.893562 8.267296 26 6 0 0.173483 9.633880 2.798814 27 6 0 1.244990 9.243915 1.993883 28 6 0 1.346516 9.726021 0.697728 29 6 0 0.416573 10.596554 0.150055 30 6 0 -0.652914 10.997899 0.943643 31 6 0 -0.751979 10.514493 2.237907 32 1 0 4.063768 12.241336 4.872824 33 1 0 0.067788 12.812409 3.857897 34 1 0 1.017032 7.871444 5.319915 35 1 0 -2.099518 8.960824 4.153463 36 1 0 -2.712612 7.262047 9.019502 37 1 0 -1.176405 6.584230 10.491126 38 1 0 0.401659 5.475943 12.010857 39 1 0 3.152089 4.906132 8.747317 40 1 0 1.553621 6.009395 7.217663 41 1 0 1.993612 8.567764 2.386722 42 1 0 0.530887 10.951948 -0.867342 43 1 0 -1.406552 11.683260 0.573169 44 1 0 -0.909220 10.856110 5.179705 45 1 0 0.184520 9.948814 6.236750 46 1 0 -0.415561 6.444539 3.702505 47 1 0 -2.186794 6.502493 3.646026 48 1 0 -1.233894 7.388921 2.445944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816603 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665929 4.235215 4.794362 0.000000 5 N 5.391426 3.496930 5.533723 3.009516 0.000000 6 N 6.203575 4.766938 5.627685 3.100276 1.358829 7 N 7.519480 4.615531 5.538129 4.788302 2.198839 8 N 2.566730 5.244673 7.458767 2.824888 4.558130 9 N 9.350720 12.652322 13.331880 9.092315 10.525118 10 C 7.376779 5.233224 5.596641 4.206803 2.082882 11 C 6.327002 3.399741 5.472437 4.120396 1.349164 12 C 3.972389 2.950195 5.861184 2.424645 1.446171 13 C 4.000650 2.868911 4.884513 1.410532 2.498119 14 C 2.848032 3.043033 5.859886 2.443461 3.833816 15 C 3.767980 3.930909 5.577678 2.920246 5.039326 16 C 1.742243 4.197725 7.167654 2.969305 4.318391 17 C 1.712261 6.233329 9.540334 5.019884 5.971912 18 C 2.547299 6.287952 8.828480 4.132213 5.500221 19 C 8.184358 11.527790 12.413668 8.052715 9.508178 20 C 3.979903 7.575449 9.564202 4.819979 6.289979 21 C 4.688167 8.676878 10.943329 6.174345 7.351184 22 C 6.063180 9.903932 11.764768 7.060380 8.293613 23 C 6.765696 10.172451 11.358468 6.843974 8.324450 24 C 6.302693 9.256570 10.037118 5.652623 7.405454 25 C 4.991020 7.933201 9.070868 4.507229 6.338016 26 C 5.214922 2.374331 3.628498 2.354030 2.866817 27 C 6.393067 3.625805 2.350985 2.644828 3.600659 28 C 7.550895 4.079789 1.348229 4.030324 4.540238 29 C 7.776257 3.621843 2.355020 4.943897 4.898109 30 C 6.845579 2.350049 3.612427 4.794131 4.379988 31 C 5.527718 1.360424 4.068035 3.680437 3.369807 32 H 8.295359 6.282512 5.963058 4.880883 3.124522 33 H 6.249443 2.768337 5.730706 4.668007 2.133890 34 H 4.164153 4.770919 5.738186 0.974355 3.439936 35 H 2.830700 2.321169 6.167272 3.359699 4.028570 36 H 2.443787 7.120744 10.616607 6.081291 6.871981 37 H 4.402294 8.693873 11.468701 6.694628 7.613443 38 H 6.754935 10.770643 12.823586 8.095952 9.171348 39 H 7.132912 9.696900 9.882576 5.815472 7.709029 40 H 4.943173 7.308286 8.040547 3.608612 5.765783 41 H 6.556540 4.514908 2.590488 2.250545 3.849060 42 H 8.807181 4.510168 2.597721 5.987685 5.855737 43 H 7.273374 2.562790 4.511947 5.762754 5.054912 44 H 3.719418 2.354952 6.374948 3.362225 2.057000 45 H 3.611836 3.923855 6.697599 2.600174 2.066123 46 H 4.260468 4.764009 5.508785 2.582878 5.225902 47 H 3.560651 4.512359 6.532817 3.917730 5.946500 48 H 4.658920 3.647351 4.814914 3.288937 5.186355 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867264 6.727442 0.000000 9 N 9.893747 12.130055 7.632138 0.000000 10 C 1.326784 1.359290 6.174507 10.969644 0.000000 11 C 2.214739 1.323395 5.804466 11.830023 2.083976 12 C 2.449637 3.602192 3.330499 10.001044 3.476186 13 C 3.202528 4.410519 2.983763 10.039277 4.214952 14 C 4.648098 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874965 3.148099 10.340678 6.713385 16 C 4.976378 6.489189 1.307345 8.893920 6.198258 17 C 6.472622 8.142623 2.311250 7.761417 7.740186 18 C 5.758745 7.666804 1.378996 6.862173 7.075244 19 C 8.955887 11.199691 6.480315 1.169331 10.085144 20 C 6.254144 8.353200 2.458012 5.398635 7.563213 21 C 7.305410 9.370099 3.740298 4.834682 8.580447 22 C 8.058144 10.204860 4.881418 3.514290 9.290748 23 C 7.898082 10.134247 5.088868 2.592959 9.095742 24 C 6.936014 9.202671 4.239289 3.514645 8.141796 25 C 6.052889 8.273836 2.855860 4.836166 7.328597 26 C 3.627449 4.128085 4.442984 11.398885 4.236810 27 C 3.938616 4.399284 5.219838 11.626582 4.352666 28 C 4.901535 4.789197 6.568230 12.957634 4.994009 29 C 5.531086 4.949880 7.231527 14.015753 5.499365 30 C 5.309001 4.697367 6.697765 13.836773 5.399660 31 C 4.414501 4.277684 5.365509 12.591646 4.793147 32 H 2.100593 2.149089 6.899764 10.998302 1.081513 33 H 3.241465 2.154277 6.142894 12.581253 3.146189 34 H 3.466789 5.389139 1.994505 8.219431 4.707057 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361796 9.005467 3.354897 7.717471 8.610689 37 H 7.721751 9.655139 4.089601 5.638156 8.981912 38 H 8.951077 11.054475 5.843884 3.495831 10.157478 39 H 7.094455 9.368611 4.874983 3.496865 8.228855 40 H 5.464111 7.668177 2.496281 5.650549 6.727631 41 H 3.852265 4.743230 4.979528 10.854416 4.380455 42 H 6.439607 5.622161 8.306006 15.030392 6.256829 43 H 6.089194 5.211246 7.450952 14.726651 6.094622 44 H 3.298812 3.920955 3.823402 10.733801 4.121237 45 H 2.633368 4.225088 2.736702 9.026177 3.836808 46 H 5.626876 7.056317 2.955552 9.604672 6.695195 47 H 6.660222 7.841711 3.452996 10.520257 7.714842 48 H 5.888892 6.772122 4.155784 11.298430 6.747569 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431729 1.551616 0.000000 14 C 4.707897 2.535613 1.563686 0.000000 15 C 5.859629 3.902142 2.551020 1.528009 0.000000 16 C 5.394743 2.910428 2.514639 1.500354 2.483938 17 C 7.096912 4.665274 4.789314 3.907876 4.700381 18 C 6.752869 4.300555 4.265347 3.664089 4.343552 19 C 10.826904 8.914951 8.947867 8.912783 9.234534 20 C 7.606803 5.292498 5.287868 4.924167 5.460152 21 C 8.637342 6.387466 6.563245 6.147203 6.741254 22 C 9.599013 7.465515 7.630591 7.343842 7.853913 23 C 9.656408 7.626096 7.650396 7.540749 7.912499 24 C 8.748770 6.738473 6.591828 6.586917 6.858644 25 C 7.686755 5.524763 5.326561 5.223561 5.555302 26 C 3.253416 2.522808 1.519442 2.531594 3.013064 27 C 3.903973 3.609517 2.533828 3.604105 3.642234 28 C 4.466531 4.745245 3.805811 4.752793 4.655474 29 C 4.517347 5.091938 4.348068 5.118638 5.136186 30 C 3.955652 4.385770 3.843163 4.429884 4.712138 31 C 3.280133 3.093577 2.554027 3.137912 3.689470 32 H 3.128105 4.465414 5.111833 6.634358 7.549069 33 H 1.081809 2.835166 3.697153 4.727762 5.893414 34 H 4.687003 2.642562 1.925458 2.489696 3.033706 35 H 4.658565 2.757439 2.164023 1.094442 2.151365 36 H 7.965153 5.605513 5.841308 4.944097 5.710827 37 H 8.836737 6.577905 6.872879 6.320295 7.014542 38 H 10.449805 8.352001 8.605798 8.278760 8.827250 39 H 9.032411 7.174328 6.919177 7.059686 7.206907 40 H 7.101556 4.990110 4.575786 4.590770 4.797871 41 H 4.395233 3.863438 2.732647 3.840180 3.756807 42 H 5.334318 6.139864 5.431545 6.168860 6.102789 43 H 4.449572 5.054804 4.690725 5.112767 5.449199 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224433 46 H 6.176515 4.193948 2.780735 2.165352 1.092575 47 H 6.760132 4.699491 3.506481 2.169711 1.092231 48 H 5.800900 4.238792 2.808613 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733943 6.605824 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977487 4.391535 3.769245 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951860 3.761043 2.450537 2.426243 25 C 4.153875 3.776127 2.485146 3.715150 1.403698 26 C 3.852214 6.211798 5.752966 10.333819 6.776734 27 C 4.871096 7.232940 6.580837 10.624566 7.423145 28 C 6.121775 8.517667 7.930990 11.973714 8.804289 29 C 6.565207 8.951824 8.557131 12.992517 9.576915 30 C 5.853259 8.155883 7.944980 12.764967 9.092812 31 C 4.509906 6.791265 6.584769 11.501062 7.752010 32 H 7.065242 8.523286 7.758333 10.196098 8.081896 33 H 5.513818 7.235768 7.077428 11.541198 8.080794 34 H 2.487069 4.247614 3.239971 7.154527 3.849922 35 H 2.115815 4.249938 4.327403 9.799434 5.695756 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704954 2.726216 4.579835 2.163730 38 H 6.867094 5.048320 4.643288 2.673723 3.409289 39 H 6.178427 5.896342 4.631393 2.673816 3.409652 40 H 3.771403 4.056261 2.687110 4.590007 2.152376 41 H 4.901196 7.160613 6.328671 9.895788 6.989012 42 H 7.629179 10.017871 9.635169 14.021382 10.651174 43 H 6.494815 8.699208 8.632918 13.637205 9.852182 44 H 3.084526 4.701681 4.655376 9.623947 5.808396 45 H 2.639349 3.937427 3.488357 7.937773 4.366358 46 H 2.766953 4.825274 4.180183 8.535954 5.059389 47 H 2.708477 4.544038 4.408397 9.406374 5.572289 48 H 3.437512 5.731067 5.398017 10.208952 6.506172 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072327 9.121003 9.072024 7.944324 6.721466 27 C 8.778920 9.700905 9.456836 8.215258 7.112269 28 C 10.160011 11.086884 10.825915 9.566881 8.484556 29 C 10.891348 11.915806 11.783689 10.583932 9.423365 30 C 10.338815 11.457675 11.485940 10.383034 9.139455 31 C 8.975958 10.114210 10.197029 9.142627 7.870455 32 H 9.063821 9.640443 9.325048 8.370886 7.708368 33 H 9.088904 10.145656 10.312558 9.439496 8.297455 34 H 5.211308 6.095685 5.911729 4.755035 3.561305 35 H 6.809753 8.078269 8.404068 7.535916 6.158977 36 H 2.898590 4.227118 5.275384 5.303196 4.311868 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366016 9.175290 8.797968 7.500603 6.496505 42 H 11.970985 12.987057 12.829923 11.611427 10.470461 43 H 11.047116 12.216794 12.330741 11.277973 10.004054 44 H 6.798467 7.973165 8.294919 7.509387 6.250578 45 H 5.390407 6.443730 6.649985 5.852889 4.671951 46 H 6.402448 7.386112 7.276834 6.131512 4.909842 47 H 6.746935 7.898894 8.071509 7.124717 5.824978 48 H 7.806379 8.904620 8.910025 7.800799 6.525189 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121978 5.021787 5.580474 6.189660 6.263520 33 H 3.351995 4.194580 4.598652 4.333561 3.507810 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730314 3.991198 4.939917 5.003359 4.067589 36 H 7.256176 8.303598 9.581211 9.978869 9.133370 37 H 8.384165 9.227145 10.589930 11.205984 10.531331 38 H 10.109512 10.735389 12.121996 12.918959 12.413192 39 H 8.161396 8.249986 9.554439 10.666624 10.605895 40 H 5.879447 6.151849 7.507712 8.502117 8.313681 41 H 2.149254 1.082561 2.147787 3.406717 3.871967 42 H 3.912256 3.407922 2.148859 1.083729 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886994 4.170043 5.143303 5.207925 4.246177 45 H 3.452348 4.429830 5.663977 6.125461 5.460664 46 H 3.366828 3.676047 4.785574 5.527348 5.329235 47 H 4.011765 4.692772 5.618529 5.980022 5.464827 48 H 2.673026 3.128933 3.895742 4.275986 3.952109 31 32 33 34 35 31 C 0.000000 32 H 5.754666 0.000000 33 H 2.928617 4.162218 0.000000 34 H 4.428756 5.345881 5.239436 0.000000 35 H 2.810535 7.018927 4.429366 3.501463 0.000000 36 H 7.772549 9.375904 8.073371 5.288531 5.190382 37 H 9.151105 9.540836 9.183570 5.762769 6.831274 38 H 11.055695 10.494431 10.972964 7.133429 8.952034 39 H 9.437578 8.345542 9.794313 5.009854 8.069907 40 H 7.099976 7.115911 7.731541 2.712306 5.607644 41 H 3.369001 4.895036 4.887756 3.168942 4.475443 42 H 3.388169 6.862454 5.099378 6.928780 6.007670 43 H 2.136782 6.980178 3.773339 6.552503 4.550865 44 H 2.965738 5.171425 2.555157 3.555044 2.462132 45 H 4.145813 4.707920 3.724614 2.418497 3.245464 46 H 4.338520 7.418685 6.388078 2.589285 3.061171 47 H 4.487498 8.573731 6.703959 3.865286 2.511673 48 H 3.169341 7.582934 5.753451 3.682283 2.477056 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455232 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301050 4.958457 2.472273 0.000000 41 H 8.236943 8.925513 10.233164 7.430128 5.484236 42 H 11.040170 12.288474 13.994690 11.656083 9.531114 43 H 9.622550 11.154324 13.138535 11.555405 9.225219 44 H 5.559996 6.821402 8.793704 8.038926 5.805989 45 H 4.832784 5.592160 7.307121 6.366950 4.284349 46 H 5.849378 6.832553 8.404447 6.367492 4.052575 47 H 5.452308 6.919752 8.816138 7.554814 5.195232 48 H 6.739019 8.085530 9.890504 8.068978 5.695844 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216903 4.706558 0.000000 45 H 4.472452 7.182923 6.133186 1.771101 0.000000 46 H 3.470373 6.488144 6.182153 4.678438 4.366055 47 H 4.829802 6.895936 6.073843 4.789400 4.920580 48 H 3.436564 5.175662 4.688117 4.427218 4.789067 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417299 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393896314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000009 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1729 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1106 592. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.15D-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 0.000000924 0.000000905 0.000001995 2 9 -0.000000916 0.000000573 0.000001472 3 9 -0.000003167 -0.000000075 -0.000001192 4 8 -0.000000565 -0.000000130 -0.000000514 5 7 0.000000166 -0.000000190 -0.000000301 6 7 0.000000584 -0.000000560 -0.000001133 7 7 0.000000385 -0.000000316 -0.000000892 8 7 0.000000393 0.000000257 0.000000347 9 7 0.000002877 -0.000001200 -0.000002365 10 6 0.000000277 -0.000000453 -0.000001306 11 6 0.000000231 -0.000000165 -0.000000000 12 6 0.000000342 0.000000258 0.000000393 13 6 -0.000000775 0.000000114 0.000000115 14 6 -0.000000584 0.000000518 0.000000932 15 6 -0.000001522 0.000000455 0.000000855 16 6 -0.000000172 0.000000189 0.000000863 17 6 0.000001140 0.000000228 0.000001369 18 6 0.000001118 0.000000195 0.000000702 19 6 0.000002719 -0.000001050 -0.000001650 20 6 0.000001529 -0.000000186 0.000000089 21 6 0.000002312 -0.000000241 0.000000219 22 6 0.000002641 -0.000000462 -0.000000439 23 6 0.000002186 -0.000000697 -0.000001225 24 6 0.000001455 -0.000000721 -0.000001343 25 6 0.000001083 -0.000000441 -0.000000781 26 6 -0.000001301 0.000000279 0.000000202 27 6 -0.000001967 0.000000005 -0.000000478 28 6 -0.000002530 0.000000061 -0.000000500 29 6 -0.000002712 0.000000350 0.000000068 30 6 -0.000002227 0.000000577 0.000000815 31 6 -0.000001442 0.000000537 0.000000940 32 1 0.000000504 -0.000000824 -0.000001985 33 1 0.000000002 0.000000167 0.000000429 34 1 -0.000000199 -0.000000149 -0.000000443 35 1 -0.000000728 0.000000669 0.000001507 36 1 0.000001842 0.000000407 0.000001758 37 1 0.000002586 -0.000000002 0.000000779 38 1 0.000003266 -0.000000494 -0.000000265 39 1 0.000001155 -0.000000901 -0.000001957 40 1 0.000000481 -0.000000399 -0.000000948 41 1 -0.000001869 -0.000000152 -0.000001015 42 1 -0.000003260 0.000000413 0.000000029 43 1 -0.000002226 0.000000771 0.000001266 44 1 0.000000386 0.000000287 0.000000879 45 1 0.000000826 -0.000000041 0.000000175 46 1 -0.000001583 0.000000317 0.000000295 47 1 -0.000001582 0.000000734 0.000001373 48 1 -0.000002082 0.000000585 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000047 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 36 DE= 8.64D-12 DEPred=-5.12D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 ITU= -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00289 0.00339 0.00356 0.00739 Eigenvalues --- 0.00789 0.00951 0.01229 0.01525 0.01682 Eigenvalues --- 0.01806 0.01826 0.01878 0.02027 0.02046 Eigenvalues --- 0.02120 0.02123 0.02132 0.02146 0.02173 Eigenvalues --- 0.02181 0.02201 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02246 0.02250 0.02268 0.02356 Eigenvalues --- 0.02410 0.02504 0.02930 0.03918 0.04431 Eigenvalues --- 0.04885 0.05114 0.05485 0.05583 0.05624 Eigenvalues --- 0.05672 0.05905 0.06240 0.06985 0.07009 Eigenvalues --- 0.07888 0.08642 0.08819 0.09664 0.12630 Eigenvalues --- 0.14356 0.15566 0.15722 0.15961 0.15971 Eigenvalues --- 0.15996 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16024 0.16033 0.16133 0.16433 0.16718 Eigenvalues --- 0.18754 0.19473 0.21089 0.22026 0.22095 Eigenvalues --- 0.22652 0.22807 0.23298 0.23405 0.23766 Eigenvalues --- 0.24043 0.24471 0.24716 0.24934 0.25021 Eigenvalues --- 0.25058 0.25243 0.25670 0.26115 0.26175 Eigenvalues --- 0.29398 0.29869 0.30051 0.30306 0.32828 Eigenvalues --- 0.33472 0.33703 0.34463 0.34525 0.34566 Eigenvalues --- 0.34600 0.34681 0.35221 0.35235 0.35392 Eigenvalues --- 0.35422 0.35443 0.35489 0.35527 0.35605 Eigenvalues --- 0.35857 0.35952 0.36179 0.36799 0.38474 Eigenvalues --- 0.39235 0.39999 0.41546 0.41838 0.42290 Eigenvalues --- 0.43464 0.44416 0.45173 0.45362 0.45716 Eigenvalues --- 0.46181 0.46680 0.46941 0.47108 0.47332 Eigenvalues --- 0.48024 0.48627 0.49250 0.49809 0.50440 Eigenvalues --- 0.51859 0.53081 0.53583 0.55220 0.58161 Eigenvalues --- 0.62903 0.64183 1.22266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.70711485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84755587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 -0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02279 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92639 0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A44 2.24937 0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A52 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A56 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A57 2.09635 -0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A71 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A77 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 A78 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A79 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00027 D2 3.13699 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D3 0.00466 0.00000 0.00000 0.00001 0.00001 0.00467 D4 -3.12171 0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23517 0.00000 0.00000 0.00000 0.00000 1.23517 D6 -0.86150 -0.00000 0.00000 -0.00000 -0.00000 -0.86150 D7 -2.95682 -0.00000 0.00000 -0.00000 -0.00000 -2.95682 D8 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D9 3.04158 0.00000 0.00000 0.00000 0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D11 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D12 -3.03461 -0.00000 0.00000 -0.00000 -0.00000 -3.03461 D13 0.12505 -0.00000 0.00000 -0.00000 -0.00000 0.12505 D14 -1.34124 -0.00000 0.00000 -0.00000 -0.00000 -1.34124 D15 2.80522 0.00000 0.00000 -0.00000 -0.00000 2.80522 D16 0.76723 -0.00000 0.00000 -0.00000 -0.00000 0.76722 D17 1.66816 -0.00000 0.00000 -0.00000 -0.00000 1.66816 D18 -0.46856 0.00000 0.00000 -0.00000 -0.00000 -0.46856 D19 -2.50656 -0.00000 0.00000 -0.00000 -0.00000 -2.50656 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D21 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D22 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D24 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D25 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D26 -0.00517 0.00000 0.00000 0.00001 0.00001 -0.00516 D27 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D28 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D29 -3.13968 -0.00000 0.00000 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0.00000 0.00000 3.13817 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D87 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D88 0.00857 0.00000 0.00000 -0.00000 -0.00000 0.00857 D89 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D90 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D91 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D92 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D94 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 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 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01465 -0.00000 0.00000 -0.00000 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-0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.111664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890041 8.121101 6.738574 2 9 0 -1.792115 10.950680 2.998571 3 9 0 2.392195 9.331470 -0.056332 4 8 0 1.183380 8.321443 4.471861 5 7 0 1.088361 11.290903 4.951929 6 7 0 2.381189 11.058506 5.299786 7 7 0 2.201303 12.985563 4.100824 8 7 0 -0.465049 7.306451 6.529159 9 7 0 3.549650 3.957789 12.089572 10 6 0 2.996016 12.106260 4.766351 11 6 0 1.007154 12.431281 4.235558 12 6 0 0.044750 10.326658 5.221220 13 6 0 0.056256 9.133933 4.228856 14 6 0 -1.259294 8.308583 4.411172 15 6 0 -1.275648 7.085633 3.495236 16 6 0 -1.414469 7.886308 5.842488 17 6 0 -2.156193 7.390677 8.102313 18 6 0 -0.862110 7.021182 7.818575 19 6 0 2.797040 4.480324 11.363027 20 6 0 0.073341 6.371377 8.737688 21 6 0 -0.235888 6.211277 10.098180 22 6 0 0.650154 5.591941 10.961430 23 6 0 1.880509 5.116415 10.478676 24 6 0 2.202507 5.273326 9.121863 25 6 0 1.306547 5.893563 8.267300 26 6 0 0.173485 9.633880 2.798816 27 6 0 1.244992 9.243916 1.993885 28 6 0 1.346517 9.726020 0.697729 29 6 0 0.416571 10.596552 0.150055 30 6 0 -0.652916 10.997895 0.943644 31 6 0 -0.751978 10.514491 2.237909 32 1 0 4.063765 12.241349 4.872811 33 1 0 0.067783 12.812406 3.857884 34 1 0 1.017038 7.871449 5.319919 35 1 0 -2.099515 8.960826 4.153465 36 1 0 -2.712613 7.262048 9.019504 37 1 0 -1.176410 6.584220 10.491127 38 1 0 0.401651 5.475927 12.010856 39 1 0 3.152089 4.906132 8.747320 40 1 0 1.553623 6.009401 7.217667 41 1 0 1.993616 8.567767 2.386723 42 1 0 0.530884 10.951944 -0.867343 43 1 0 -1.406556 11.683254 0.573169 44 1 0 -0.909219 10.856112 5.179704 45 1 0 0.184526 9.948821 6.236750 46 1 0 -0.415558 6.444539 3.702511 47 1 0 -2.186791 6.502495 3.646030 48 1 0 -1.233889 7.388921 2.445948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816594 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235214 4.794364 0.000000 5 N 5.391422 3.496927 5.533719 3.009516 0.000000 6 N 6.203573 4.766937 5.627680 3.100277 1.358829 7 N 7.519475 4.615528 5.538120 4.788303 2.198839 8 N 2.566730 5.244670 7.458770 2.824890 4.558135 9 N 9.350721 12.652323 13.331885 9.092318 10.525135 10 C 7.376776 5.233222 5.596635 4.206805 2.082882 11 C 6.326995 3.399739 5.472430 4.120396 1.349164 12 C 3.972385 2.950194 5.861182 2.424645 1.446171 13 C 4.000647 2.868910 4.884513 1.410532 2.498118 14 C 2.848032 3.043027 5.859886 2.443462 3.833815 15 C 3.767984 3.930903 5.577679 2.920247 5.039325 16 C 1.742243 4.197720 7.167655 2.969307 4.318393 17 C 1.712261 6.233326 9.540336 5.019886 5.971918 18 C 2.547299 6.287949 8.828483 4.132215 5.500229 19 C 8.184358 11.527791 12.413673 8.052718 9.508194 20 C 3.979903 7.575447 9.564205 4.819982 6.289990 21 C 4.688167 8.676879 10.943333 6.174349 7.351200 22 C 6.063180 9.903933 11.764773 7.060384 8.293630 23 C 6.765697 10.172452 11.358473 6.843976 8.324465 24 C 6.302694 9.256569 10.037121 5.652624 7.405465 25 C 4.991020 7.933198 9.070870 4.507230 6.338025 26 C 5.214920 2.374331 3.628498 2.354030 2.866813 27 C 6.393066 3.625805 2.350985 2.644829 3.600655 28 C 7.550894 4.079789 1.348229 4.030325 4.540234 29 C 7.776254 3.621843 2.355019 4.943897 4.898103 30 C 6.845574 2.350049 3.612427 4.794131 4.379983 31 C 5.527713 1.360424 4.068035 3.680436 3.369803 32 H 8.295356 6.282511 5.963053 4.880886 3.124522 33 H 6.249435 2.768333 5.730698 4.668005 2.133890 34 H 4.164153 4.770918 5.738188 0.974355 3.439938 35 H 2.830699 2.321162 6.167271 3.359700 4.028568 36 H 2.443787 7.120741 10.616609 6.081294 6.871989 37 H 4.402294 8.693875 11.468706 6.694633 7.613459 38 H 6.754935 10.770646 12.823592 8.095956 9.171367 39 H 7.132912 9.696898 9.882578 5.815472 7.709039 40 H 4.943174 7.308281 8.040548 3.608611 5.765787 41 H 6.556541 4.514908 2.590488 2.250546 3.849057 42 H 8.807177 4.510168 2.597721 5.987686 5.855732 43 H 7.273368 2.562791 4.511947 5.762754 5.054907 44 H 3.719411 2.354950 6.374947 3.362225 2.057000 45 H 3.611835 3.923854 6.697597 2.600173 2.066123 46 H 4.260470 4.764005 5.508789 2.582880 5.225903 47 H 3.560657 4.512352 6.532817 3.917732 5.946499 48 H 4.658924 3.647346 4.814913 3.288938 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867272 6.727448 0.000000 9 N 9.893769 12.130080 7.632139 0.000000 10 C 1.326784 1.359290 6.174515 10.969670 0.000000 11 C 2.214739 1.323395 5.804470 11.830042 2.083976 12 C 2.449637 3.602192 3.330503 10.001054 3.476186 13 C 3.202528 4.410518 2.983764 10.039280 4.214952 14 C 4.648100 5.826336 2.474058 10.050532 5.714558 15 C 5.693205 6.874962 3.148098 10.340674 6.713386 16 C 4.976382 6.489191 1.307345 8.893920 6.198261 17 C 6.472631 8.142630 2.311250 7.761418 7.740195 18 C 5.758756 7.666813 1.378996 6.862174 7.075255 19 C 8.955908 11.199714 6.480316 1.169331 10.085169 20 C 6.254159 8.353214 2.458013 5.398635 7.563229 21 C 7.305429 9.370119 3.740298 4.834682 8.580468 22 C 8.058165 10.204883 4.881419 3.514290 9.290772 23 C 7.898102 10.134268 5.088868 2.592959 9.095765 24 C 6.936030 9.202687 4.239289 3.514645 8.141814 25 C 6.052902 8.273848 2.855860 4.836166 7.328612 26 C 3.627446 4.128080 4.442985 11.398888 4.236807 27 C 3.938612 4.399278 5.219840 11.626586 4.352662 28 C 4.901530 4.789189 6.568231 12.957638 4.994003 29 C 5.531081 4.949870 7.231527 14.015756 5.499358 30 C 5.308996 4.697358 6.697763 13.836776 5.399654 31 C 4.414497 4.277677 5.365508 12.591649 4.793142 32 H 2.100593 2.149089 6.899773 10.998333 1.081513 33 H 3.241465 2.154277 6.142896 12.581269 3.146189 34 H 3.466792 5.389141 1.994508 8.219432 4.707060 35 H 5.078486 5.890528 3.324509 10.951038 6.019454 36 H 7.361807 9.005476 3.354897 7.717473 8.610700 37 H 7.721772 9.655160 4.089602 5.638157 8.981933 38 H 8.951101 11.054501 5.843885 3.495831 10.157505 39 H 7.094469 9.368625 4.874983 3.496864 8.228871 40 H 5.464118 7.668183 2.496281 5.650548 6.727640 41 H 3.852263 4.743226 4.979531 10.854419 4.380452 42 H 6.439601 5.622151 8.306006 15.030396 6.256822 43 H 6.089190 5.211238 7.450950 14.726654 6.094616 44 H 3.298812 3.920955 3.823403 10.733809 4.121237 45 H 2.633368 4.225088 2.736708 9.026187 3.836808 46 H 5.626879 7.056317 2.955551 9.604666 6.695198 47 H 6.660224 7.841708 3.452996 10.520252 7.714842 48 H 5.888891 6.772116 4.155783 11.298425 6.747567 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707894 2.535613 1.563686 0.000000 15 C 5.859626 3.902142 2.551020 1.528009 0.000000 16 C 5.394744 2.910429 2.514639 1.500354 2.483938 17 C 7.096918 4.665278 4.789315 3.907877 4.700380 18 C 6.752876 4.300560 4.265349 3.664090 4.343551 19 C 10.826922 8.914960 8.947870 8.912783 9.234531 20 C 7.606814 5.292505 5.287871 4.924167 5.460150 21 C 8.637358 6.387476 6.563249 6.147204 6.741252 22 C 9.599031 7.465525 7.630596 7.343843 7.853909 23 C 9.656424 7.626105 7.650399 7.540749 7.912495 24 C 8.748782 6.738479 6.591829 6.586917 6.858641 25 C 7.686764 5.524768 5.326561 5.223560 5.555300 26 C 3.253411 2.522807 1.519442 2.531593 3.013064 27 C 3.903967 3.609516 2.533829 3.604106 3.642235 28 C 4.466524 4.745243 3.805811 4.752793 4.655475 29 C 4.517339 5.091936 4.348068 5.118637 5.136185 30 C 3.955644 4.385767 3.843162 4.429881 4.712135 31 C 3.280127 3.093575 2.554026 3.137909 3.689468 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835165 3.697150 4.727757 5.893408 34 H 4.687004 2.642562 1.925458 2.489698 3.033708 35 H 4.658561 2.757439 2.164023 1.094443 2.151365 36 H 7.965160 5.605519 5.841310 4.944097 5.710826 37 H 8.836754 6.577917 6.872885 6.320297 7.014539 38 H 10.449825 8.352013 8.605803 8.278761 8.827246 39 H 9.032421 7.174332 6.919177 7.059685 7.206905 40 H 7.101560 4.990111 4.575785 4.590769 4.797869 41 H 4.395229 3.863438 2.732648 3.840182 3.756809 42 H 5.334310 6.139862 5.431544 6.168858 6.102787 43 H 4.449565 5.054802 4.690725 5.112764 5.449195 44 H 2.654252 1.091834 2.191381 2.683859 4.145868 45 H 3.293037 1.092519 2.170745 2.847408 4.224436 46 H 6.176514 4.193949 2.780735 2.165352 1.092575 47 H 6.760128 4.699492 3.506482 2.169711 1.092231 48 H 5.800894 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722891 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211798 5.752967 10.333822 6.776736 27 C 4.871097 7.232942 6.580840 10.624570 7.423148 28 C 6.121775 8.517668 7.930992 11.973718 8.804291 29 C 6.565205 8.951824 8.557131 12.992521 9.576917 30 C 5.853256 8.155882 7.944979 12.764970 9.092813 31 C 4.509904 6.791264 6.584768 11.501064 7.752011 32 H 7.065246 8.523296 7.758345 10.196127 8.081914 33 H 5.513816 7.235772 7.077433 11.541213 8.080803 34 H 2.487072 4.247617 3.239974 7.154529 3.849925 35 H 2.115815 4.249939 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938411 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901198 7.160616 6.328674 9.895792 6.989016 42 H 7.629178 10.017870 9.635170 14.021386 10.651176 43 H 6.494812 8.699205 8.632916 13.637208 9.852182 44 H 3.084525 4.701683 4.655378 9.623955 5.808401 45 H 2.639353 3.937434 3.488365 7.937783 4.366367 46 H 2.766953 4.825272 4.180181 8.535949 5.059386 47 H 2.708478 4.544036 4.408396 9.406370 5.572286 48 H 3.437512 5.731066 5.398016 10.208948 6.506169 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072330 9.121007 9.072026 7.944325 6.721467 27 C 8.778924 9.700909 9.456840 8.215260 7.112270 28 C 10.160015 11.086889 10.825919 9.566883 8.484558 29 C 10.891351 11.915810 11.783692 10.583933 9.423365 30 C 10.338818 11.457678 11.485943 10.383035 9.139455 31 C 8.975960 10.114213 10.197031 9.142627 7.870454 32 H 9.063844 9.640470 9.325074 8.370907 7.708384 33 H 9.088917 10.145671 10.312572 9.439505 8.297462 34 H 5.211312 6.095688 5.911731 4.755036 3.561306 35 H 6.809755 8.078271 8.404069 7.535916 6.158977 36 H 2.898590 4.227119 5.275386 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366021 9.175295 8.797972 7.500606 6.496508 42 H 11.970988 12.987060 12.829927 11.611428 10.470461 43 H 11.047118 12.216797 12.330743 11.277974 10.004054 44 H 6.798476 7.973174 8.294926 7.509391 6.250580 45 H 5.390420 6.443743 6.649995 5.852895 4.671957 46 H 6.402443 7.386107 7.276829 6.131508 4.909839 47 H 6.746931 7.898890 8.071506 7.124714 5.824976 48 H 7.806376 8.904617 8.910021 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121975 5.021783 5.580468 6.189653 6.263514 33 H 3.351989 4.194573 4.598643 4.333551 3.507799 34 H 3.189625 3.605293 4.991256 5.874882 5.631625 35 H 2.730313 3.991197 4.939916 5.003357 4.067586 36 H 7.256177 8.303600 9.581212 9.978869 9.133368 37 H 8.384169 9.227150 10.589935 11.205988 10.531335 38 H 10.109516 10.735394 12.122001 12.918963 12.413196 39 H 8.161396 8.249987 9.554441 10.666625 10.605895 40 H 5.879445 6.151849 7.507712 8.502116 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170042 5.143302 5.207923 4.246175 45 H 3.452347 4.429829 5.663975 6.125459 5.460662 46 H 3.366829 3.676050 4.785577 5.527349 5.329234 47 H 4.011764 4.692772 5.618528 5.980020 5.464823 48 H 2.673025 3.128933 3.895741 4.275984 3.952106 31 32 33 34 35 31 C 0.000000 32 H 5.754662 0.000000 33 H 2.928608 4.162217 0.000000 34 H 4.428756 5.345885 5.239436 0.000000 35 H 2.810531 7.018925 4.429359 3.501465 0.000000 36 H 7.772548 9.375916 8.073376 5.288534 5.190382 37 H 9.151108 9.540860 9.183585 5.762774 6.831276 38 H 11.055699 10.494460 10.972983 7.133433 8.952036 39 H 9.437578 8.345561 9.794320 5.009853 8.069907 40 H 7.099974 7.115922 7.731542 2.712304 5.607643 41 H 3.369001 4.895034 4.887751 3.168944 4.475443 42 H 3.388169 6.862447 5.099368 6.928781 6.007667 43 H 2.136782 6.980172 3.773329 6.552503 4.550860 44 H 2.965736 5.171424 2.555157 3.555044 2.462130 45 H 4.145811 4.707920 3.724614 2.418497 3.245467 46 H 4.338519 7.418689 6.388075 2.589288 3.061171 47 H 4.487494 8.573733 6.703952 3.865289 2.511672 48 H 3.169339 7.582933 5.753443 3.682284 2.477056 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673014 2.455232 0.000000 39 H 6.326070 4.959107 4.305838 0.000000 40 H 4.797553 4.301051 4.958457 2.472273 0.000000 41 H 8.236946 8.925519 10.233170 7.430130 5.484237 42 H 11.040169 12.288478 13.994694 11.656084 9.531113 43 H 9.622547 11.154327 13.138539 11.555404 9.225217 44 H 5.559999 6.821412 8.793714 8.038928 5.805987 45 H 4.832792 5.592174 7.307135 6.366955 4.284350 46 H 5.849376 6.832548 8.404442 6.367488 4.052573 47 H 5.452306 6.919748 8.816133 7.554812 5.195232 48 H 6.739018 8.085528 9.890501 8.068974 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216901 4.706556 0.000000 45 H 4.472451 7.182921 6.133184 1.771101 0.000000 46 H 3.470377 6.488144 6.182151 4.678438 4.366058 47 H 4.829804 6.895933 6.073837 4.789398 4.920583 48 H 3.436565 5.175660 4.688114 4.427217 4.789068 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417302 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393926760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000016 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3434 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3198 2669. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.71D-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 0.000000774 0.000000199 0.000001779 2 9 -0.000000763 0.000000731 0.000001334 3 9 -0.000003091 -0.000000103 -0.000001242 4 8 -0.000000609 -0.000000196 -0.000000573 5 7 0.000000249 0.000000084 -0.000000371 6 7 0.000000629 -0.000000461 -0.000000859 7 7 0.000000119 -0.000000293 -0.000000687 8 7 0.000000591 -0.000000088 0.000000170 9 7 0.000002955 -0.000001198 -0.000002236 10 6 0.000000476 -0.000000701 -0.000001502 11 6 0.000000148 -0.000000129 -0.000000123 12 6 0.000000231 0.000000185 0.000000373 13 6 -0.000000770 0.000000138 0.000000105 14 6 -0.000000598 0.000000517 0.000001031 15 6 -0.000001513 0.000000486 0.000000913 16 6 -0.000000151 0.000000864 0.000001056 17 6 0.000001280 0.000000805 0.000001435 18 6 0.000000896 -0.000000076 0.000000775 19 6 0.000002472 -0.000000982 -0.000002018 20 6 0.000001513 -0.000000232 0.000000047 21 6 0.000002268 -0.000000232 0.000000313 22 6 0.000002784 -0.000000527 -0.000000474 23 6 0.000002221 -0.000000694 -0.000001074 24 6 0.000001501 -0.000000740 -0.000001191 25 6 0.000001185 -0.000000468 -0.000000806 26 6 -0.000001301 0.000000184 0.000000029 27 6 -0.000001994 0.000000077 -0.000000410 28 6 -0.000002592 0.000000056 -0.000000432 29 6 -0.000002720 0.000000401 0.000000043 30 6 -0.000002255 0.000000580 0.000000891 31 6 -0.000001636 0.000000402 0.000000875 32 1 0.000000537 -0.000000839 -0.000001986 33 1 0.000000082 0.000000156 0.000000503 34 1 -0.000000290 -0.000000132 -0.000000477 35 1 -0.000000644 0.000000587 0.000001535 36 1 0.000001895 0.000000492 0.000001783 37 1 0.000002585 0.000000011 0.000000752 38 1 0.000003244 -0.000000469 -0.000000306 39 1 0.000001112 -0.000000884 -0.000001987 40 1 0.000000467 -0.000000404 -0.000000972 41 1 -0.000001846 -0.000000172 -0.000001002 42 1 -0.000003260 0.000000420 0.000000029 43 1 -0.000002205 0.000000769 0.000001253 44 1 0.000000431 0.000000291 0.000000946 45 1 0.000000806 -0.000000040 0.000000190 46 1 -0.000001547 0.000000290 0.000000306 47 1 -0.000001573 0.000000736 0.000001382 48 1 -0.000002093 0.000000600 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000065 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 37 DE= -2.86D-11 DEPred=-5.11D-12 R= 5.60D+00 Trust test= 5.60D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 ITU= 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00287 0.00339 0.00346 0.00736 Eigenvalues --- 0.00786 0.00952 0.01228 0.01528 0.01689 Eigenvalues --- 0.01797 0.01824 0.01881 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02145 0.02173 Eigenvalues --- 0.02181 0.02198 0.02208 0.02215 0.02230 Eigenvalues --- 0.02236 0.02246 0.02250 0.02269 0.02399 Eigenvalues --- 0.02432 0.02523 0.02964 0.03911 0.04432 Eigenvalues --- 0.04881 0.05110 0.05490 0.05583 0.05624 Eigenvalues --- 0.05654 0.05906 0.06267 0.06984 0.07014 Eigenvalues --- 0.07897 0.08648 0.08778 0.09648 0.12635 Eigenvalues --- 0.14315 0.15555 0.15733 0.15956 0.15974 Eigenvalues --- 0.15996 0.16001 0.16004 0.16009 0.16015 Eigenvalues --- 0.16023 0.16036 0.16135 0.16435 0.16703 Eigenvalues --- 0.18757 0.19515 0.21063 0.22026 0.22075 Eigenvalues --- 0.22618 0.22800 0.23277 0.23399 0.23764 Eigenvalues --- 0.24094 0.24464 0.24720 0.24930 0.25021 Eigenvalues --- 0.25059 0.25232 0.25686 0.26088 0.26152 Eigenvalues --- 0.29432 0.29890 0.30075 0.30232 0.32851 Eigenvalues --- 0.33448 0.33722 0.34460 0.34524 0.34568 Eigenvalues --- 0.34601 0.34683 0.35102 0.35229 0.35393 Eigenvalues --- 0.35415 0.35444 0.35489 0.35528 0.35598 Eigenvalues --- 0.35848 0.35955 0.36152 0.36811 0.38453 Eigenvalues --- 0.39282 0.39911 0.41555 0.41899 0.42292 Eigenvalues --- 0.43450 0.44433 0.45167 0.45332 0.45708 Eigenvalues --- 0.46094 0.46677 0.46940 0.47044 0.47343 Eigenvalues --- 0.48029 0.48571 0.49257 0.49770 0.50302 Eigenvalues --- 0.51822 0.53085 0.53572 0.55197 0.58180 Eigenvalues --- 0.62926 0.64184 1.22314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.88422570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85288805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 -0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 -0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.129908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890047 8.121091 6.738568 2 9 0 -1.792113 10.950687 2.998570 3 9 0 2.392193 9.331468 -0.056334 4 8 0 1.183375 8.321438 4.471856 5 7 0 1.088361 11.290896 4.951937 6 7 0 2.381188 11.058493 5.299795 7 7 0 2.201310 12.985557 4.100843 8 7 0 -0.465051 7.306447 6.529154 9 7 0 3.549657 3.957807 12.089574 10 6 0 2.996020 12.106247 4.766364 11 6 0 1.007158 12.431278 4.235572 12 6 0 0.044747 10.326652 5.221221 13 6 0 0.056251 9.133931 4.228852 14 6 0 -1.259298 8.308580 4.411168 15 6 0 -1.275652 7.085630 3.495232 16 6 0 -1.414473 7.886305 5.842484 17 6 0 -2.156193 7.390680 8.102311 18 6 0 -0.862112 7.021181 7.818572 19 6 0 2.797046 4.480337 11.363025 20 6 0 0.073342 6.371379 8.737685 21 6 0 -0.235886 6.211281 10.098178 22 6 0 0.650157 5.591948 10.961429 23 6 0 1.880514 5.116425 10.478674 24 6 0 2.202511 5.273334 9.121862 25 6 0 1.306549 5.893568 8.267297 26 6 0 0.173482 9.633880 2.798813 27 6 0 1.244988 9.243914 1.993882 28 6 0 1.346515 9.726020 0.697727 29 6 0 0.416572 10.596555 0.150054 30 6 0 -0.652914 10.997900 0.943643 31 6 0 -0.751979 10.514494 2.237907 32 1 0 4.063769 12.241333 4.872827 33 1 0 0.067789 12.812409 3.857900 34 1 0 1.017031 7.871442 5.319912 35 1 0 -2.099519 8.960822 4.153461 36 1 0 -2.712611 7.262056 9.019504 37 1 0 -1.176409 6.584222 10.491125 38 1 0 0.401656 5.475936 12.010855 39 1 0 3.152093 4.906141 8.747318 40 1 0 1.553624 6.009405 7.217664 41 1 0 1.993610 8.567763 2.386720 42 1 0 0.530886 10.951949 -0.867343 43 1 0 -1.406552 11.683262 0.573169 44 1 0 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6.233328 9.540334 5.019883 5.971907 18 C 2.547299 6.287952 8.828480 4.132214 5.500219 19 C 8.184358 11.527789 12.413668 8.052715 9.508174 20 C 3.979903 7.575449 9.564202 4.819980 6.289976 21 C 4.688168 8.676880 10.943330 6.174347 7.351185 22 C 6.063181 9.903933 11.764769 7.060382 8.293613 23 C 6.765697 10.172451 11.358468 6.843974 8.324447 24 C 6.302694 9.256568 10.037117 5.652622 7.405448 25 C 4.991020 7.933199 9.070867 4.507228 6.338010 26 C 5.214921 2.374331 3.628498 2.354030 2.866819 27 C 6.393066 3.625804 2.350985 2.644827 3.600661 28 C 7.550895 4.079788 1.348229 4.030324 4.540240 29 C 7.776256 3.621843 2.355020 4.943896 4.898111 30 C 6.845579 2.350048 3.612427 4.794131 4.379989 31 C 5.527717 1.360423 4.068035 3.680436 3.369808 32 H 8.295356 6.282512 5.963062 4.880883 3.124522 33 H 6.249441 2.768338 5.730710 4.668007 2.133889 34 H 4.164152 4.770919 5.738185 0.974355 3.439937 35 H 2.830699 2.321171 6.167271 3.359699 4.028571 36 H 2.443787 7.120742 10.616606 6.081291 6.871975 37 H 4.402295 8.693876 11.468704 6.694632 7.613446 38 H 6.754936 10.770645 12.823588 8.095954 9.171349 39 H 7.132912 9.696897 9.882574 5.815470 7.709021 40 H 4.943174 7.308282 8.040545 3.608608 5.765774 41 H 6.556539 4.514908 2.590488 2.250544 3.849061 42 H 8.807180 4.510168 2.597721 5.987685 5.855739 43 H 7.273374 2.562790 4.511947 5.762754 5.054913 44 H 3.719415 2.354953 6.374949 3.362225 2.057000 45 H 3.611834 3.923856 6.697599 2.600173 2.066123 46 H 4.260466 4.764013 5.508789 2.582878 5.225904 47 H 3.560652 4.512361 6.532817 3.917729 5.946500 48 H 4.658921 3.647356 4.814913 3.288934 5.186356 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867263 6.727441 0.000000 9 N 9.893743 12.130051 7.632139 0.000000 10 C 1.326784 1.359290 6.174506 10.969639 0.000000 11 C 2.214739 1.323395 5.804465 11.830019 2.083976 12 C 2.449637 3.602192 3.330498 10.001042 3.476186 13 C 3.202529 4.410520 2.983763 10.039277 4.214952 14 C 4.648099 5.826339 2.474058 10.050532 5.714558 15 C 5.693204 6.874967 3.148098 10.340677 6.713386 16 C 4.976377 6.489188 1.307345 8.893920 6.198257 17 C 6.472617 8.142618 2.311250 7.761418 7.740181 18 C 5.758742 7.666801 1.378996 6.862173 7.075242 19 C 8.955883 11.199686 6.480315 1.169331 10.085140 20 C 6.254141 8.353197 2.458013 5.398635 7.563210 21 C 7.305410 9.370100 3.740299 4.834681 8.580448 22 C 8.058143 10.204860 4.881419 3.514289 9.290747 23 C 7.898078 10.134243 5.088868 2.592958 9.095738 24 C 6.936007 9.202664 4.239289 3.514645 8.141788 25 C 6.052881 8.273829 2.855860 4.836166 7.328590 26 C 3.627451 4.128088 4.442984 11.398885 4.236812 27 C 3.938618 4.399287 5.219838 11.626582 4.352668 28 C 4.901537 4.789202 6.568230 12.957634 4.994012 29 C 5.531088 4.949884 7.231527 14.015752 5.499367 30 C 5.309003 4.697370 6.697765 13.836773 5.399662 31 C 4.414502 4.277686 5.365509 12.591646 4.793148 32 H 2.100593 2.149089 6.899763 10.998297 1.081513 33 H 3.241465 2.154277 6.142893 12.581249 3.146189 34 H 3.466789 5.389139 1.994506 8.219431 4.707057 35 H 5.078488 5.890533 3.324509 10.951038 6.019457 36 H 7.361790 9.005460 3.354897 7.717473 8.610683 37 H 7.721755 9.655142 4.089602 5.638155 8.981915 38 H 8.951079 11.054477 5.843885 3.495830 10.157480 39 H 7.094445 9.368601 4.874983 3.496865 8.228844 40 H 5.464099 7.668167 2.496281 5.650548 6.727620 41 H 3.852267 4.743234 4.979528 10.854416 4.380457 42 H 6.439609 5.622166 8.306007 15.030392 6.256832 43 H 6.089195 5.211249 7.450952 14.726650 6.094624 44 H 3.298812 3.920955 3.823400 10.733798 4.121237 45 H 2.633368 4.225087 2.736700 9.026174 3.836808 46 H 5.626877 7.056320 2.955549 9.604669 6.695197 47 H 6.660223 7.841712 3.452996 10.520258 7.714842 48 H 5.888892 6.772124 4.155782 11.298427 6.747569 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431730 1.551616 0.000000 14 C 4.707898 2.535613 1.563686 0.000000 15 C 5.859631 3.902142 2.551020 1.528009 0.000000 16 C 5.394742 2.910426 2.514638 1.500354 2.483937 17 C 7.096907 4.665270 4.789313 3.907876 4.700382 18 C 6.752867 4.300553 4.265347 3.664090 4.343551 19 C 10.826900 8.914949 8.947866 8.912783 9.234533 20 C 7.606800 5.292496 5.287869 4.924168 5.460151 21 C 8.637342 6.387467 6.563247 6.147204 6.741253 22 C 9.599012 7.465515 7.630593 7.343843 7.853911 23 C 9.656405 7.626094 7.650396 7.540749 7.912497 24 C 8.748764 6.738469 6.591826 6.586917 6.858644 25 C 7.686748 5.524758 5.326559 5.223561 5.555302 26 C 3.253418 2.522809 1.519442 2.531594 3.013066 27 C 3.903976 3.609518 2.533828 3.604105 3.642234 28 C 4.466534 4.745246 3.805811 4.752793 4.655475 29 C 4.517350 5.091938 4.348068 5.118639 5.136188 30 C 3.955655 4.385770 3.843162 4.429884 4.712140 31 C 3.280136 3.093577 2.554027 3.137912 3.689472 32 H 3.128105 4.465414 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697153 4.727763 5.893417 34 H 4.687003 2.642562 1.925457 2.489695 3.033703 35 H 4.658567 2.757440 2.164023 1.094442 2.151365 36 H 7.965146 5.605508 5.841306 4.944097 5.710828 37 H 8.836740 6.577909 6.872883 6.320297 7.014540 38 H 10.449806 8.352003 8.605800 8.278761 8.827248 39 H 9.032402 7.174322 6.919174 7.059686 7.206907 40 H 7.101547 4.990102 4.575783 4.590769 4.797871 41 H 4.395235 3.863439 2.732647 3.840180 3.756806 42 H 5.334322 6.139865 5.431545 6.168860 6.102791 43 H 4.449575 5.054804 4.690725 5.112768 5.449202 44 H 2.654252 1.091834 2.191382 2.683861 4.145870 45 H 3.293037 1.092519 2.170745 2.847405 4.224432 46 H 6.176518 4.193948 2.780736 2.165352 1.092575 47 H 6.760133 4.699491 3.506481 2.169711 1.092231 48 H 5.800902 4.238792 2.808612 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590374 2.532489 1.463586 4.229304 0.000000 21 C 4.722891 3.010323 2.498940 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450732 2.425956 23 C 6.326407 5.207143 4.269219 1.423628 2.805677 24 C 5.537554 4.951862 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485147 3.715149 1.403698 26 C 3.852213 6.211797 5.752966 10.333819 6.776735 27 C 4.871096 7.232940 6.580838 10.624566 7.423146 28 C 6.121775 8.517666 7.930991 11.973714 8.804289 29 C 6.565206 8.951823 8.557131 12.992517 9.576916 30 C 5.853259 8.155882 7.944980 12.764967 9.092812 31 C 4.509906 6.791264 6.584769 11.501061 7.752010 32 H 7.065241 8.523281 7.758330 10.196094 8.081893 33 H 5.513817 7.235763 7.077426 11.541195 8.080792 34 H 2.487069 4.247614 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938411 37 H 4.833420 2.704955 2.726216 4.579834 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409288 39 H 6.178427 5.896344 4.631393 2.673816 3.409652 40 H 3.771403 4.056263 2.687110 4.590007 2.152376 41 H 4.901196 7.160613 6.328671 9.895788 6.989012 42 H 7.629179 10.017870 9.635170 14.021382 10.651175 43 H 6.494815 8.699207 8.632918 13.637205 9.852183 44 H 3.084524 4.701676 4.655373 9.623944 5.808394 45 H 2.639347 3.937422 3.488354 7.937770 4.366355 46 H 2.766952 4.825273 4.180181 8.535951 5.059387 47 H 2.708478 4.544040 4.408398 9.406374 5.572290 48 H 3.437512 5.731067 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121004 9.072024 7.944322 6.721465 27 C 8.778922 9.700906 9.456836 8.215257 7.112267 28 C 10.160013 11.086886 10.825915 9.566880 8.484555 29 C 10.891349 11.915807 11.783689 10.583931 9.423363 30 C 10.338817 11.457676 11.485940 10.383033 9.139454 31 C 8.975959 10.114211 10.197029 9.142625 7.870453 32 H 9.063821 9.640442 9.325044 8.370877 7.708360 33 H 9.088904 10.145655 10.312555 9.439490 8.297450 34 H 5.211310 6.095687 5.911729 4.755034 3.561304 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898591 4.227120 5.275386 5.303198 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084813 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366017 9.175291 8.797968 7.500602 6.496504 42 H 11.970986 12.987058 12.829923 11.611426 10.470460 43 H 11.047118 12.216796 12.330741 11.277972 10.004053 44 H 6.798468 7.973165 8.294917 7.509383 6.250573 45 H 5.390408 6.443730 6.649982 5.852883 4.671944 46 H 6.402444 7.386109 7.276831 6.131510 4.909841 47 H 6.746935 7.898894 8.071510 7.124719 5.824981 48 H 7.806377 8.904618 8.910022 7.800797 6.525187 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021789 5.580477 6.189662 6.263522 33 H 3.351997 4.194582 4.598655 4.333565 3.507813 34 H 3.189624 3.605291 4.991254 5.874881 5.631624 35 H 2.730313 3.991197 4.939917 5.003359 4.067589 36 H 7.256175 8.303597 9.581210 9.978868 9.133368 37 H 8.384168 9.227148 10.589933 11.205987 10.531334 38 H 10.109514 10.735391 12.121998 12.918961 12.413194 39 H 8.161394 8.249983 9.554437 10.666622 10.605892 40 H 5.879444 6.151846 7.507710 8.502114 8.313678 41 H 2.149254 1.082560 2.147787 3.406717 3.871967 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886995 4.170043 5.143304 5.207926 4.246178 45 H 3.452348 4.429830 5.663977 6.125462 5.460665 46 H 3.366831 3.676051 4.785578 5.527353 5.329240 47 H 4.011765 4.692772 5.618529 5.980023 5.464828 48 H 2.673026 3.128932 3.895742 4.275988 3.952112 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928620 4.162217 0.000000 34 H 4.428755 5.345881 5.239437 0.000000 35 H 2.810535 7.018928 4.429368 3.501463 0.000000 36 H 7.772547 9.375897 8.073364 5.288531 5.190382 37 H 9.151108 9.540840 9.183573 5.762773 6.831276 38 H 11.055697 10.494432 10.972966 7.133432 8.952035 39 H 9.437575 8.345530 9.794305 5.009851 8.069907 40 H 7.099973 7.115899 7.731532 2.712301 5.607643 41 H 3.369001 4.895038 4.887759 3.168941 4.475442 42 H 3.388169 6.862457 5.099382 6.928780 6.007670 43 H 2.136782 6.980179 3.773343 6.552503 4.550865 44 H 2.965739 5.171425 2.555157 3.555044 2.462133 45 H 4.145813 4.707920 3.724614 2.418496 3.245466 46 H 4.338524 7.418686 6.388082 2.589282 3.061171 47 H 4.487499 8.573732 6.703961 3.865284 2.511672 48 H 3.169344 7.582934 5.753455 3.682278 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673014 2.455232 0.000000 39 H 6.326071 4.959107 4.305838 0.000000 40 H 4.797554 4.301051 4.958457 2.472273 0.000000 41 H 8.236942 8.925516 10.233166 7.430126 5.484233 42 H 11.040169 12.288478 13.994692 11.656081 9.531111 43 H 9.622548 11.154327 13.138537 11.555402 9.225216 44 H 5.559990 6.821405 8.793705 8.038920 5.805981 45 H 4.832778 5.592164 7.307123 6.366942 4.284339 46 H 5.849378 6.832549 8.404443 6.367491 4.052575 47 H 5.452311 6.919751 8.816137 7.554817 5.195237 48 H 6.739021 8.085529 9.890502 8.068975 5.695842 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632896 6.216904 4.706560 0.000000 45 H 4.472452 7.182923 6.133186 1.771101 0.000000 46 H 3.470375 6.488149 6.182158 4.678439 4.366054 47 H 4.829801 6.895937 6.073845 4.789400 4.920579 48 H 3.436561 5.175664 4.688122 4.427220 4.789065 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417298 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393933546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000012 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2756 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2443 2170. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.26D-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 0.000000714 0.000001221 0.000002087 2 9 -0.000001078 0.000000588 0.000001606 3 9 -0.000003267 -0.000000039 -0.000001109 4 8 -0.000000607 -0.000000125 -0.000000471 5 7 0.000000335 -0.000000365 -0.000000239 6 7 0.000000494 -0.000000565 -0.000001255 7 7 0.000000351 -0.000000390 -0.000000959 8 7 0.000000297 0.000000269 0.000000706 9 7 0.000002931 -0.000001271 -0.000002330 10 6 0.000000280 -0.000000420 -0.000001164 11 6 0.000000199 -0.000000000 -0.000000091 12 6 0.000000372 0.000000164 0.000000349 13 6 -0.000000544 0.000000147 0.000000256 14 6 -0.000000668 0.000000431 0.000000855 15 6 -0.000001530 0.000000500 0.000000810 16 6 0.000000047 -0.000000160 0.000001050 17 6 0.000001360 -0.000000095 0.000001349 18 6 0.000001258 0.000000365 0.000000456 19 6 0.000002797 -0.000001031 -0.000001528 20 6 0.000001470 -0.000000104 -0.000000049 21 6 0.000002240 -0.000000155 0.000000032 22 6 0.000002501 -0.000000417 -0.000000332 23 6 0.000002256 -0.000000753 -0.000001291 24 6 0.000001404 -0.000000665 -0.000001560 25 6 0.000000966 -0.000000401 -0.000000783 26 6 -0.000001355 0.000000281 0.000000365 27 6 -0.000001871 -0.000000023 -0.000000601 28 6 -0.000002553 0.000000127 -0.000000654 29 6 -0.000002771 0.000000333 0.000000189 30 6 -0.000002064 0.000000547 0.000000636 31 6 -0.000001362 0.000000608 0.000000773 32 1 0.000000499 -0.000000832 -0.000001993 33 1 -0.000000014 0.000000173 0.000000422 34 1 -0.000000173 -0.000000140 -0.000000439 35 1 -0.000000779 0.000000747 0.000001463 36 1 0.000001826 0.000000390 0.000001727 37 1 0.000002592 -0.000000009 0.000000783 38 1 0.000003258 -0.000000507 -0.000000204 39 1 0.000001176 -0.000000912 -0.000001951 40 1 0.000000468 -0.000000412 -0.000000859 41 1 -0.000001850 -0.000000167 -0.000000998 42 1 -0.000003263 0.000000393 0.000000084 43 1 -0.000002212 0.000000747 0.000001298 44 1 0.000000318 0.000000321 0.000000870 45 1 0.000000799 -0.000000033 0.000000173 46 1 -0.000001580 0.000000332 0.000000304 47 1 -0.000001582 0.000000730 0.000001379 48 1 -0.000002084 0.000000575 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000079 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 38 DE= -2.27D-12 DEPred=-9.13D-12 R= 2.49D-01 Trust test= 2.49D-01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00287 0.00334 0.00349 0.00740 Eigenvalues --- 0.00790 0.00954 0.01239 0.01526 0.01689 Eigenvalues --- 0.01798 0.01826 0.01886 0.02026 0.02046 Eigenvalues --- 0.02120 0.02122 0.02132 0.02145 0.02173 Eigenvalues --- 0.02181 0.02198 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02270 0.02394 Eigenvalues --- 0.02477 0.02523 0.02978 0.03922 0.04437 Eigenvalues --- 0.04882 0.05105 0.05491 0.05584 0.05623 Eigenvalues --- 0.05654 0.05904 0.06254 0.07004 0.07017 Eigenvalues --- 0.07907 0.08652 0.08806 0.09655 0.12657 Eigenvalues --- 0.14331 0.15538 0.15711 0.15956 0.15974 Eigenvalues --- 0.15996 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16038 0.16136 0.16438 0.16685 Eigenvalues --- 0.18757 0.19548 0.21078 0.22026 0.22092 Eigenvalues --- 0.22642 0.22792 0.23284 0.23403 0.23765 Eigenvalues --- 0.24102 0.24403 0.24729 0.24934 0.25023 Eigenvalues --- 0.25064 0.25252 0.25687 0.26037 0.26148 Eigenvalues --- 0.29405 0.29824 0.29972 0.30109 0.32858 Eigenvalues --- 0.33480 0.33707 0.34461 0.34526 0.34572 Eigenvalues --- 0.34597 0.34689 0.35042 0.35229 0.35393 Eigenvalues --- 0.35414 0.35442 0.35491 0.35527 0.35615 Eigenvalues --- 0.35875 0.35954 0.36148 0.36869 0.38463 Eigenvalues --- 0.39279 0.39839 0.41586 0.41871 0.42297 Eigenvalues --- 0.43434 0.44411 0.45168 0.45361 0.45736 Eigenvalues --- 0.46046 0.46676 0.46939 0.47099 0.47337 Eigenvalues --- 0.48035 0.48529 0.49242 0.49763 0.50462 Eigenvalues --- 0.51821 0.53080 0.53566 0.55201 0.58164 Eigenvalues --- 0.62843 0.64270 1.22341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.09101702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82395164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 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2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 -0.00000 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-0.00000 -0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.435204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890039 8.121107 6.738576 2 9 0 -1.792116 10.950678 2.998571 3 9 0 2.392196 9.331470 -0.056332 4 8 0 1.183381 8.321444 4.471863 5 7 0 1.088361 11.290905 4.951926 6 7 0 2.381189 11.058509 5.299783 7 7 0 2.201302 12.985564 4.100817 8 7 0 -0.465048 7.306452 6.529161 9 7 0 3.549648 3.957783 12.089571 10 6 0 2.996016 12.106262 4.766345 11 6 0 1.007153 12.431282 4.235553 12 6 0 0.044751 10.326659 5.221220 13 6 0 0.056257 9.133934 4.228857 14 6 0 -1.259293 8.308584 4.411173 15 6 0 -1.275648 7.085633 3.495238 16 6 0 -1.414469 7.886310 5.842490 17 6 0 -2.156192 7.390679 8.102314 18 6 0 -0.862110 7.021183 7.818577 19 6 0 2.797038 4.480319 11.363026 20 6 0 0.073341 6.371376 8.737689 21 6 0 -0.235891 6.211271 10.098180 22 6 0 0.650151 5.591934 10.961430 23 6 0 1.880508 5.116412 10.478676 24 6 0 2.202508 5.273328 9.121865 25 6 0 1.306549 5.893567 8.267302 26 6 0 0.173486 9.633880 2.798817 27 6 0 1.244993 9.243916 1.993885 28 6 0 1.346517 9.726020 0.697730 29 6 0 0.416571 10.596550 0.150055 30 6 0 -0.652916 10.997894 0.943644 31 6 0 -0.751978 10.514490 2.237909 32 1 0 4.063764 12.241353 4.872804 33 1 0 0.067782 12.812406 3.857880 34 1 0 1.017039 7.871451 5.319921 35 1 0 -2.099514 8.960826 4.153466 36 1 0 -2.712612 7.262050 9.019505 37 1 0 -1.176414 6.584211 10.491126 38 1 0 0.401646 5.475916 12.010855 39 1 0 3.152092 4.906137 8.747322 40 1 0 1.553627 6.009408 7.217670 41 1 0 1.993617 8.567768 2.386724 42 1 0 0.530883 10.951943 -0.867343 43 1 0 -1.406557 11.683252 0.573169 44 1 0 -0.909218 10.856113 5.179704 45 1 0 0.184528 9.948824 6.236750 46 1 0 -0.415558 6.444539 3.702514 47 1 0 -2.186791 6.502496 3.646032 48 1 0 -1.233887 7.388920 2.445950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816591 0.000000 3 F 8.691246 5.427958 0.000000 4 O 4.665928 4.235214 4.794364 0.000000 5 N 5.391420 3.496927 5.533717 3.009516 0.000000 6 N 6.203572 4.766936 5.627677 3.100277 1.358830 7 N 7.519473 4.615527 5.538116 4.788303 2.198839 8 N 2.566730 5.244670 7.458770 2.824890 4.558137 9 N 9.350721 12.652324 13.331885 9.092318 10.525141 10 C 7.376775 5.233221 5.596631 4.206805 2.082882 11 C 6.326993 3.399738 5.472427 4.120396 1.349164 12 C 3.972383 2.950194 5.861182 2.424645 1.446171 13 C 4.000647 2.868909 4.884513 1.410532 2.498118 14 C 2.848032 3.043026 5.859887 2.443462 3.833815 15 C 3.767985 3.930902 5.577679 2.920248 5.039324 16 C 1.742243 4.197719 7.167655 2.969307 4.318394 17 C 1.712261 6.233325 9.540336 5.019886 5.971920 18 C 2.547299 6.287949 8.828483 4.132216 5.500232 19 C 8.184358 11.527792 12.413674 8.052718 9.508200 20 C 3.979903 7.575448 9.564206 4.819982 6.289994 21 C 4.688167 8.676881 10.943335 6.174351 7.351207 22 C 6.063180 9.903935 11.764775 7.060386 8.293638 23 C 6.765697 10.172452 11.358474 6.843977 8.324471 24 C 6.302694 9.256568 10.037121 5.652624 7.405467 25 C 4.991020 7.933197 9.070870 4.507229 6.338026 26 C 5.214919 2.374331 3.628498 2.354030 2.866812 27 C 6.393066 3.625805 2.350985 2.644829 3.600653 28 C 7.550893 4.079789 1.348229 4.030326 4.540231 29 C 7.776253 3.621843 2.355019 4.943897 4.898101 30 C 6.845573 2.350049 3.612427 4.794131 4.379980 31 C 5.527712 1.360424 4.068035 3.680436 3.369801 32 H 8.295355 6.282509 5.963048 4.880885 3.124522 33 H 6.249433 2.768332 5.730695 4.668005 2.133890 34 H 4.164153 4.770918 5.738188 0.974355 3.439938 35 H 2.830699 2.321160 6.167271 3.359700 4.028567 36 H 2.443787 7.120740 10.616609 6.081294 6.871992 37 H 4.402294 8.693878 11.468709 6.694636 7.613469 38 H 6.754935 10.770648 12.823594 8.095958 9.171376 39 H 7.132912 9.696896 9.882577 5.815471 7.709039 40 H 4.943174 7.308278 8.040547 3.608608 5.765785 41 H 6.556541 4.514908 2.590488 2.250547 3.849055 42 H 8.807176 4.510168 2.597721 5.987686 5.855730 43 H 7.273366 2.562791 4.511947 5.762754 5.054905 44 H 3.719408 2.354950 6.374946 3.362225 2.057000 45 H 3.611834 3.923854 6.697597 2.600173 2.066124 46 H 4.260471 4.764004 5.508790 2.582881 5.225903 47 H 3.560659 4.512350 6.532817 3.917733 5.946498 48 H 4.658925 3.647345 4.814913 3.288938 5.186351 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867275 6.727450 0.000000 9 N 9.893777 12.130089 7.632138 0.000000 10 C 1.326784 1.359290 6.174517 10.969680 0.000000 11 C 2.214739 1.323395 5.804472 11.830050 2.083976 12 C 2.449637 3.602192 3.330504 10.001057 3.476185 13 C 3.202527 4.410517 2.983764 10.039281 4.214951 14 C 4.648099 5.826335 2.474058 10.050531 5.714557 15 C 5.693205 6.874961 3.148098 10.340672 6.713385 16 C 4.976384 6.489191 1.307345 8.893920 6.198262 17 C 6.472634 8.142633 2.311250 7.761418 7.740198 18 C 5.758760 7.666816 1.378996 6.862174 7.075259 19 C 8.955916 11.199722 6.480315 1.169330 10.085178 20 C 6.254164 8.353219 2.458012 5.398635 7.563235 21 C 7.305439 9.370128 3.740298 4.834683 8.580478 22 C 8.058175 10.204893 4.881419 3.514291 9.290782 23 C 7.898109 10.134275 5.088868 2.592959 9.095773 24 C 6.936033 9.202690 4.239288 3.514645 8.141818 25 C 6.052904 8.273850 2.855859 4.836166 7.328614 26 C 3.627444 4.128077 4.442985 11.398889 4.236805 27 C 3.938610 4.399274 5.219840 11.626586 4.352659 28 C 4.901527 4.789184 6.568232 12.957639 4.993999 29 C 5.531078 4.949865 7.231527 14.015757 5.499354 30 C 5.308994 4.697354 6.697764 13.836777 5.399651 31 C 4.414495 4.277674 5.365508 12.591650 4.793139 32 H 2.100593 2.149089 6.899776 10.998344 1.081513 33 H 3.241465 2.154277 6.142897 12.581276 3.146189 34 H 3.466792 5.389141 1.994509 8.219433 4.707061 35 H 5.078485 5.890526 3.324509 10.951038 6.019453 36 H 7.361810 9.005479 3.354897 7.717473 8.610703 37 H 7.721783 9.655171 4.089602 5.638157 8.981946 38 H 8.951113 11.054513 5.843885 3.495832 10.157518 39 H 7.094469 9.368626 4.874982 3.496864 8.228873 40 H 5.464116 7.668181 2.496280 5.650548 6.727638 41 H 3.852261 4.743223 4.979532 10.854420 4.380450 42 H 6.439598 5.622146 8.306007 15.030397 6.256818 43 H 6.089187 5.211234 7.450950 14.726655 6.094613 44 H 3.298812 3.920955 3.823404 10.733812 4.121237 45 H 2.633368 4.225088 2.736711 9.026191 3.836808 46 H 5.626880 7.056316 2.955550 9.604663 6.695198 47 H 6.660224 7.841706 3.452995 10.520250 7.714842 48 H 5.888890 6.772114 4.155782 11.298423 6.747565 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431727 1.551615 0.000000 14 C 4.707893 2.535613 1.563686 0.000000 15 C 5.859625 3.902142 2.551020 1.528010 0.000000 16 C 5.394744 2.910430 2.514639 1.500354 2.483938 17 C 7.096920 4.665280 4.789316 3.907877 4.700379 18 C 6.752879 4.300562 4.265349 3.664090 4.343550 19 C 10.826928 8.914963 8.947871 8.912783 9.234529 20 C 7.606818 5.292507 5.287872 4.924167 5.460149 21 C 8.637365 6.387481 6.563251 6.147204 6.741250 22 C 9.599039 7.465530 7.630598 7.343843 7.853907 23 C 9.656430 7.626108 7.650400 7.540749 7.912494 24 C 8.748784 6.738480 6.591829 6.586916 6.858640 25 C 7.686765 5.524768 5.326561 5.223560 5.555299 26 C 3.253408 2.522807 1.519442 2.531593 3.013064 27 C 3.903965 3.609516 2.533829 3.604106 3.642235 28 C 4.466520 4.745243 3.805811 4.752793 4.655475 29 C 4.517335 5.091935 4.348068 5.118636 5.136184 30 C 3.955641 4.385767 3.843162 4.429881 4.712134 31 C 3.280124 3.093574 2.554026 3.137908 3.689467 32 H 3.128104 4.465413 5.111833 6.634359 7.549070 33 H 1.081809 2.835166 3.697149 4.727756 5.893406 34 H 4.687004 2.642562 1.925458 2.489698 3.033709 35 H 4.658559 2.757439 2.164023 1.094443 2.151365 36 H 7.965162 5.605520 5.841310 4.944097 5.710825 37 H 8.836764 6.577924 6.872888 6.320297 7.014537 38 H 10.449836 8.352019 8.605805 8.278761 8.827244 39 H 9.032421 7.174331 6.919176 7.059684 7.206904 40 H 7.101557 4.990108 4.575782 4.590768 4.797869 41 H 4.395227 3.863437 2.732648 3.840182 3.756810 42 H 5.334306 6.139861 5.431544 6.168858 6.102787 43 H 4.449562 5.054801 4.690724 5.112763 5.449195 44 H 2.654252 1.091834 2.191381 2.683859 4.145867 45 H 3.293038 1.092519 2.170745 2.847409 4.224436 46 H 6.176514 4.193949 2.780736 2.165352 1.092575 47 H 6.760127 4.699492 3.506482 2.169711 1.092231 48 H 5.800892 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532489 1.463586 4.229305 0.000000 21 C 4.722891 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207143 4.269219 1.423628 2.805677 24 C 5.537553 4.951861 3.761043 2.450537 2.426243 25 C 4.153874 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211799 5.752968 10.333823 6.776737 27 C 4.871097 7.232942 6.580840 10.624571 7.423149 28 C 6.121775 8.517668 7.930993 11.973719 8.804292 29 C 6.565205 8.951824 8.557131 12.992522 9.576918 30 C 5.853256 8.155881 7.944979 12.764971 9.092813 31 C 4.509903 6.791264 6.584768 11.501065 7.752011 32 H 7.065247 8.523299 7.758349 10.196137 8.081920 33 H 5.513816 7.235773 7.077435 11.541219 8.080806 34 H 2.487072 4.247617 3.239975 7.154530 3.849926 35 H 2.115815 4.249939 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938411 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178426 5.896343 4.631393 2.673816 3.409652 40 H 3.771401 4.056262 2.687110 4.590007 2.152376 41 H 4.901199 7.160617 6.328675 9.895793 6.989016 42 H 7.629178 10.017870 9.635170 14.021387 10.651176 43 H 6.494811 8.699205 8.632916 13.637209 9.852183 44 H 3.084525 4.701684 4.655379 9.623957 5.808403 45 H 2.639355 3.937437 3.488368 7.937787 4.366370 46 H 2.766952 4.825271 4.180179 8.535947 5.059384 47 H 2.708478 4.544036 4.408395 9.406368 5.572285 48 H 3.437513 5.731066 5.398015 10.208946 6.506168 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072332 9.121008 9.072027 7.944324 6.721466 27 C 8.778926 9.700911 9.456841 8.215260 7.112270 28 C 10.160017 11.086890 10.825920 9.566883 8.484557 29 C 10.891352 11.915811 11.783693 10.583933 9.423365 30 C 10.338820 11.457679 11.485943 10.383034 9.139454 31 C 8.975962 10.114215 10.197032 9.142626 7.870453 32 H 9.063855 9.640482 9.325083 8.370911 7.708387 33 H 9.088924 10.145679 10.312577 9.439507 8.297462 34 H 5.211313 6.095689 5.911731 4.755035 3.561305 35 H 6.809755 8.078271 8.404069 7.535916 6.158976 36 H 2.898590 4.227119 5.275386 5.303198 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366023 9.175297 8.797973 7.500606 6.496507 42 H 11.970989 12.987062 12.829927 11.611428 10.470461 43 H 11.047120 12.216799 12.330744 11.277973 10.004053 44 H 6.798480 7.973178 8.294929 7.509392 6.250580 45 H 5.390426 6.443749 6.649999 5.852896 4.671957 46 H 6.402440 7.386104 7.276827 6.131506 4.909838 47 H 6.746928 7.898887 8.071504 7.124714 5.824976 48 H 7.806375 8.904615 8.910019 7.800794 6.525185 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121972 5.021780 5.580464 6.189649 6.263511 33 H 3.351986 4.194570 4.598640 4.333547 3.507795 34 H 3.189625 3.605293 4.991256 5.874882 5.631625 35 H 2.730312 3.991197 4.939916 5.003356 4.067585 36 H 7.256177 8.303600 9.581213 9.978869 9.133368 37 H 8.384172 9.227153 10.589937 11.205990 10.531337 38 H 10.109519 10.735396 12.122003 12.918966 12.413198 39 H 8.161395 8.249985 9.554439 10.666624 10.605893 40 H 5.879443 6.151847 7.507711 8.502114 8.313677 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452346 4.429829 5.663974 6.125458 5.460662 46 H 3.366829 3.676051 4.785578 5.527350 5.329235 47 H 4.011764 4.692772 5.618528 5.980019 5.464821 48 H 2.673024 3.128933 3.895741 4.275983 3.952106 31 32 33 34 35 31 C 0.000000 32 H 5.754659 0.000000 33 H 2.928605 4.162217 0.000000 34 H 4.428756 5.345885 5.239436 0.000000 35 H 2.810530 7.018924 4.429357 3.501465 0.000000 36 H 7.772548 9.375919 8.073377 5.288534 5.190382 37 H 9.151111 9.540873 9.183594 5.762776 6.831278 38 H 11.055702 10.494475 10.972992 7.133435 8.952037 39 H 9.437576 8.345563 9.794320 5.009852 8.069906 40 H 7.099971 7.115920 7.731539 2.712301 5.607642 41 H 3.369001 4.895031 4.887749 3.168944 4.475444 42 H 3.388169 6.862442 5.099364 6.928781 6.007666 43 H 2.136782 6.980169 3.773326 6.552503 4.550859 44 H 2.965735 5.171424 2.555158 3.555044 2.462129 45 H 4.145811 4.707920 3.724615 2.418497 3.245467 46 H 4.338519 7.418689 6.388074 2.589289 3.061171 47 H 4.487493 8.573732 6.703950 3.865290 2.511672 48 H 3.169338 7.582931 5.753441 3.682284 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232720 0.000000 38 H 4.673013 2.455232 0.000000 39 H 6.326070 4.959107 4.305838 0.000000 40 H 4.797553 4.301050 4.958457 2.472273 0.000000 41 H 8.236946 8.925521 10.233172 7.430128 5.484235 42 H 11.040169 12.288481 13.994697 11.656083 9.531111 43 H 9.622547 11.154329 13.138541 11.555403 9.225214 44 H 5.560000 6.821419 8.793720 8.038927 5.805984 45 H 4.832795 5.592182 7.307143 6.366954 4.284347 46 H 5.849375 6.832545 8.404438 6.367487 4.052573 47 H 5.452305 6.919744 8.816130 7.554812 5.195234 48 H 6.739018 8.085526 9.890499 8.068973 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216900 4.706556 0.000000 45 H 4.472451 7.182920 6.133183 1.771101 0.000000 46 H 3.470379 6.488145 6.182151 4.678437 4.366059 47 H 4.829805 6.895932 6.073836 4.789397 4.920585 48 H 3.436565 5.175659 4.688113 4.427216 4.789068 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417304 0.0696921 0.0646224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394699316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000020 0.000002 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 894 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3055 766. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 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 0.000000281 0.000000129 0.000001747 2 9 -0.000000790 0.000000795 0.000001376 3 9 -0.000003113 -0.000000108 -0.000001199 4 8 -0.000000605 -0.000000193 -0.000000630 5 7 0.000000253 0.000000123 -0.000000372 6 7 0.000000624 -0.000000374 -0.000000804 7 7 0.000000070 -0.000000239 -0.000000641 8 7 0.000000386 -0.000000279 0.000000737 9 7 0.000003059 -0.000001233 -0.000002111 10 6 0.000000594 -0.000000811 -0.000001553 11 6 0.000000128 -0.000000140 -0.000000142 12 6 0.000000176 0.000000207 0.000000365 13 6 -0.000000721 0.000000034 0.000000243 14 6 -0.000000574 0.000000579 0.000000801 15 6 -0.000001522 0.000000460 0.000000915 16 6 0.000000303 0.000000894 0.000001192 17 6 0.000001636 0.000000827 0.000001610 18 6 0.000001152 -0.000000120 0.000000285 19 6 0.000002478 -0.000001059 -0.000002058 20 6 0.000001412 -0.000000207 -0.000000052 21 6 0.000002257 -0.000000141 0.000000019 22 6 0.000002553 -0.000000453 -0.000000301 23 6 0.000002291 -0.000000693 -0.000001080 24 6 0.000001529 -0.000000664 -0.000001507 25 6 0.000000943 -0.000000394 -0.000000689 26 6 -0.000001426 0.000000172 0.000000094 27 6 -0.000001825 0.000000041 -0.000000525 28 6 -0.000002644 0.000000157 -0.000000569 29 6 -0.000002771 0.000000382 0.000000185 30 6 -0.000002112 0.000000529 0.000000784 31 6 -0.000001715 0.000000449 0.000000677 32 1 0.000000547 -0.000000829 -0.000001984 33 1 0.000000084 0.000000142 0.000000524 34 1 -0.000000362 -0.000000134 -0.000000491 35 1 -0.000000681 0.000000618 0.000001531 36 1 0.000001866 0.000000538 0.000001753 37 1 0.000002635 -0.000000016 0.000000798 38 1 0.000003256 -0.000000486 -0.000000251 39 1 0.000001143 -0.000000908 -0.000001954 40 1 0.000000496 -0.000000444 -0.000000871 41 1 -0.000001838 -0.000000204 -0.000000963 42 1 -0.000003269 0.000000410 0.000000067 43 1 -0.000002201 0.000000751 0.000001285 44 1 0.000000421 0.000000297 0.000000963 45 1 0.000000795 -0.000000056 0.000000195 46 1 -0.000001511 0.000000279 0.000000328 47 1 -0.000001590 0.000000739 0.000001402 48 1 -0.000002096 0.000000635 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000090 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 39 DE= 3.82D-11 DEPred=-1.44D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00286 0.00335 0.00341 0.00736 Eigenvalues --- 0.00787 0.00957 0.01237 0.01532 0.01699 Eigenvalues --- 0.01792 0.01825 0.01889 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02145 0.02173 Eigenvalues --- 0.02181 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02236 0.02247 0.02249 0.02271 0.02404 Eigenvalues --- 0.02490 0.02643 0.03034 0.03927 0.04437 Eigenvalues --- 0.04877 0.05100 0.05497 0.05584 0.05623 Eigenvalues --- 0.05646 0.05908 0.06293 0.06989 0.07015 Eigenvalues --- 0.07915 0.08656 0.08760 0.09645 0.12661 Eigenvalues --- 0.14298 0.15544 0.15725 0.15956 0.15971 Eigenvalues --- 0.15996 0.16000 0.16003 0.16008 0.16016 Eigenvalues --- 0.16024 0.16038 0.16137 0.16441 0.16703 Eigenvalues --- 0.18754 0.19577 0.21039 0.22027 0.22067 Eigenvalues --- 0.22602 0.22793 0.23235 0.23390 0.23764 Eigenvalues --- 0.24137 0.24428 0.24739 0.24931 0.25022 Eigenvalues --- 0.25067 0.25273 0.25691 0.26052 0.26142 Eigenvalues --- 0.29435 0.29895 0.30018 0.30128 0.32856 Eigenvalues --- 0.33455 0.33723 0.34458 0.34524 0.34573 Eigenvalues --- 0.34594 0.34693 0.35004 0.35229 0.35393 Eigenvalues --- 0.35410 0.35441 0.35491 0.35526 0.35596 Eigenvalues --- 0.35868 0.35954 0.36140 0.36897 0.38421 Eigenvalues --- 0.39273 0.39858 0.41600 0.41901 0.42296 Eigenvalues --- 0.43406 0.44397 0.45166 0.45335 0.45722 Eigenvalues --- 0.46061 0.46676 0.46937 0.47151 0.47345 Eigenvalues --- 0.48040 0.48523 0.49288 0.49761 0.50237 Eigenvalues --- 0.51825 0.53091 0.53567 0.55188 0.58199 Eigenvalues --- 0.62910 0.64245 1.22380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.47288186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84813439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 -0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 -0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 -0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 0.00000 0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A33 1.92568 -0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 -0.00000 0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 0.00000 0.00000 0.00000 0.00000 1.98744 A40 2.14162 -0.00000 0.00000 -0.00000 -0.00000 2.14162 A41 2.15411 0.00000 0.00000 0.00000 0.00000 2.15411 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A44 2.24937 -0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A52 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A55 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A56 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12012 A78 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 -0.00000 0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D2 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D3 0.00468 -0.00000 0.00000 -0.00001 -0.00001 0.00466 D4 -3.12171 -0.00000 0.00000 -0.00001 -0.00001 -3.12171 D5 1.23517 -0.00000 0.00000 0.00000 0.00000 1.23517 D6 -0.86150 0.00000 0.00000 0.00000 0.00000 -0.86150 D7 -2.95682 0.00000 0.00000 0.00000 0.00000 -2.95681 D8 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D9 3.04158 -0.00000 0.00000 -0.00000 -0.00000 3.04158 D10 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01250 D11 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D12 -3.03461 -0.00000 0.00000 0.00000 0.00000 -3.03461 D13 0.12505 0.00000 0.00000 0.00000 0.00000 0.12505 D14 -1.34124 0.00000 0.00000 0.00000 0.00000 -1.34124 D15 2.80522 -0.00000 0.00000 0.00000 0.00000 2.80522 D16 0.76722 0.00000 0.00000 0.00000 0.00000 0.76723 D17 1.66815 0.00000 0.00000 0.00000 0.00000 1.66816 D18 -0.46856 -0.00000 0.00000 0.00000 0.00000 -0.46856 D19 -2.50656 0.00000 0.00000 0.00000 0.00000 -2.50656 D20 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D22 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D23 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D24 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D25 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D26 -0.00516 -0.00000 0.00000 -0.00001 -0.00001 -0.00517 D27 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D28 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D29 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D30 1.22752 -0.00000 0.00000 -0.00000 -0.00000 1.22752 D31 -2.94406 -0.00000 0.00000 -0.00001 -0.00001 -2.94406 D32 -0.82489 -0.00000 0.00000 -0.00000 -0.00000 -0.82489 D33 -2.95181 0.00000 0.00000 -0.00000 -0.00000 -2.95181 D34 -0.84020 -0.00000 0.00000 -0.00000 -0.00000 -0.84020 D35 1.27897 0.00000 0.00000 -0.00000 -0.00000 1.27896 D36 -0.87108 0.00000 0.00000 -0.00000 -0.00000 -0.87108 D37 1.24053 -0.00000 0.00000 -0.00001 -0.00001 1.24053 D38 -2.92349 0.00000 0.00000 -0.00000 -0.00000 -2.92349 D39 -0.99613 0.00000 0.00000 0.00000 0.00000 -0.99613 D40 1.14326 0.00000 0.00000 0.00000 0.00000 1.14327 D41 -3.08191 0.00000 0.00000 0.00000 0.00000 -3.08191 D42 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10145 D43 -0.96206 0.00000 0.00000 0.00000 0.00000 -0.96206 D44 1.09595 0.00000 0.00000 0.00000 0.00000 1.09596 D45 1.06174 -0.00000 0.00000 0.00000 0.00000 1.06174 D46 -3.08205 -0.00000 0.00000 0.00000 0.00000 -3.08205 D47 -1.02404 -0.00000 0.00000 0.00000 0.00000 -1.02404 D48 0.02238 -0.00000 0.00000 0.00000 0.00000 0.02239 D49 -3.09520 -0.00000 0.00000 0.00000 0.00000 -3.09520 D50 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 D51 -1.01160 0.00000 0.00000 0.00000 0.00000 -1.01160 D52 -2.07282 0.00000 0.00000 0.00000 0.00000 -2.07281 D53 1.09278 0.00000 0.00000 0.00000 0.00000 1.09279 D54 1.02195 -0.00000 0.00000 0.00000 0.00000 1.02195 D55 3.11830 -0.00000 0.00000 0.00000 0.00000 3.11830 D56 -1.07091 -0.00000 0.00000 0.00000 0.00000 -1.07091 D57 -1.11825 0.00000 0.00000 0.00000 0.00000 -1.11825 D58 0.97809 0.00000 0.00000 0.00000 0.00000 0.97809 D59 3.07207 0.00000 0.00000 0.00000 0.00000 3.07207 D60 3.09275 0.00000 0.00000 0.00000 0.00000 3.09276 D61 -1.09409 0.00000 0.00000 0.00000 0.00000 -1.09409 D62 0.99990 0.00000 0.00000 0.00000 0.00000 0.99990 D63 2.28003 0.00000 0.00000 0.00001 0.00001 2.28004 D64 -0.86691 -0.00000 0.00000 0.00000 0.00000 -0.86691 D65 -1.85370 0.00000 0.00000 0.00001 0.00001 -1.85370 D66 1.28254 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-0.00000 -0.00000 3.13817 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D87 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12773 D88 0.00857 0.00000 0.00000 -0.00000 -0.00000 0.00857 D89 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D92 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D93 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D94 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01465 0.00000 0.00000 0.00000 0.00000 0.01465 D103 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D104 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D105 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D106 3.12420 -0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 0.00000 0.00000 0.00000 0.00000 -3.10985 D108 0.00578 -0.00000 0.00000 0.00000 0.00000 0.00578 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D115 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D118 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 -0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.856749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890046 8.121090 6.738568 2 9 0 -1.792113 10.950688 2.998570 3 9 0 2.392192 9.331467 -0.056336 4 8 0 1.183375 8.321438 4.471855 5 7 0 1.088361 11.290897 4.951937 6 7 0 2.381188 11.058493 5.299794 7 7 0 2.201309 12.985558 4.100843 8 7 0 -0.465050 7.306447 6.529155 9 7 0 3.549656 3.957806 12.089576 10 6 0 2.996020 12.106247 4.766363 11 6 0 1.007158 12.431279 4.235572 12 6 0 0.044747 10.326652 5.221221 13 6 0 0.056252 9.133931 4.228852 14 6 0 -1.259298 8.308580 4.411168 15 6 0 -1.275652 7.085630 3.495232 16 6 0 -1.414471 7.886305 5.842485 17 6 0 -2.156191 7.390681 8.102311 18 6 0 -0.862110 7.021181 7.818572 19 6 0 2.797045 4.480336 11.363027 20 6 0 0.073343 6.371379 8.737685 21 6 0 -0.235887 6.211280 10.098177 22 6 0 0.650156 5.591947 10.961429 23 6 0 1.880513 5.116425 10.478675 24 6 0 2.202511 5.273335 9.121863 25 6 0 1.306550 5.893569 8.267299 26 6 0 0.173482 9.633880 2.798813 27 6 0 1.244988 9.243914 1.993881 28 6 0 1.346514 9.726020 0.697726 29 6 0 0.416572 10.596555 0.150053 30 6 0 -0.652914 10.997901 0.943643 31 6 0 -0.751979 10.514495 2.237907 32 1 0 4.063769 12.241333 4.872825 33 1 0 0.067789 12.812410 3.857902 34 1 0 1.017031 7.871441 5.319911 35 1 0 -2.099519 8.960823 4.153462 36 1 0 -2.712609 7.262057 9.019504 37 1 0 -1.176410 6.584219 10.491123 38 1 0 0.401653 5.475933 12.010854 39 1 0 3.152095 4.906143 8.747321 40 1 0 1.553627 6.009407 7.217666 41 1 0 1.993610 8.567762 2.386719 42 1 0 0.530885 10.951949 -0.867344 43 1 0 -1.406552 11.683263 0.573169 44 1 0 -0.909219 10.856108 5.179707 45 1 0 0.184522 9.948810 6.236749 46 1 0 -0.415562 6.444536 3.702507 47 1 0 -2.186795 6.502493 3.646025 48 1 0 -1.233892 7.388919 2.445944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816604 0.000000 3 F 8.691246 5.427958 0.000000 4 O 4.665929 4.235216 4.794362 0.000000 5 N 5.391424 3.496930 5.533727 3.009517 0.000000 6 N 6.203573 4.766938 5.627687 3.100276 1.358830 7 N 7.519477 4.615530 5.538135 4.788304 2.198839 8 N 2.566730 5.244676 7.458768 2.824889 4.558129 9 N 9.350721 12.652323 13.331883 9.092318 10.525116 10 C 7.376777 5.233223 5.596644 4.206804 2.082882 11 C 6.326999 3.399741 5.472442 4.120397 1.349164 12 C 3.972387 2.950196 5.861185 2.424645 1.446171 13 C 4.000649 2.868912 4.884513 1.410532 2.498120 14 C 2.848032 3.043035 5.859886 2.443460 3.833816 15 C 3.767980 3.930914 5.577678 2.920244 5.039327 16 C 1.742243 4.197727 7.167654 2.969305 4.318390 17 C 1.712261 6.233329 9.540333 5.019883 5.971906 18 C 2.547299 6.287953 8.828481 4.132214 5.500218 19 C 8.184358 11.527792 12.413671 8.052717 9.508176 20 C 3.979903 7.575450 9.564203 4.819980 6.289976 21 C 4.688167 8.676881 10.943331 6.174349 7.351186 22 C 6.063180 9.903934 11.764771 7.060384 8.293615 23 C 6.765697 10.172453 11.358471 6.843976 8.324449 24 C 6.302694 9.256570 10.037119 5.652623 7.405448 25 C 4.991020 7.933200 9.070868 4.507229 6.338010 26 C 5.214922 2.374332 3.628498 2.354030 2.866819 27 C 6.393066 3.625805 2.350985 2.644827 3.600662 28 C 7.550895 4.079789 1.348229 4.030324 4.540241 29 C 7.776257 3.621842 2.355020 4.943896 4.898112 30 C 6.845579 2.350048 3.612427 4.794131 4.379990 31 C 5.527718 1.360423 4.068035 3.680437 3.369809 32 H 8.295357 6.282511 5.963062 4.880883 3.124522 33 H 6.249441 2.768338 5.730713 4.668008 2.133889 34 H 4.164152 4.770920 5.738185 0.974355 3.439937 35 H 2.830699 2.321172 6.167271 3.359699 4.028571 36 H 2.443787 7.120742 10.616606 6.081291 6.871974 37 H 4.402294 8.693877 11.468705 6.694633 7.613448 38 H 6.754935 10.770647 12.823590 8.095956 9.171351 39 H 7.132912 9.696899 9.882576 5.815471 7.709021 40 H 4.943174 7.308284 8.040546 3.608609 5.765773 41 H 6.556539 4.514908 2.590488 2.250544 3.849062 42 H 8.807180 4.510167 2.597721 5.987685 5.855740 43 H 7.273375 2.562790 4.511947 5.762754 5.054914 44 H 3.719415 2.354954 6.374950 3.362225 2.057000 45 H 3.611835 3.923857 6.697599 2.600173 2.066123 46 H 4.260466 4.764014 5.508789 2.582878 5.225904 47 H 3.560651 4.512363 6.532817 3.917729 5.946500 48 H 4.658921 3.647357 4.814912 3.288934 5.186356 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867263 6.727442 0.000000 9 N 9.893746 12.130053 7.632139 0.000000 10 C 1.326784 1.359290 6.174506 10.969642 0.000000 11 C 2.214739 1.323395 5.804465 11.830021 2.083976 12 C 2.449637 3.602192 3.330498 10.001043 3.476185 13 C 3.202528 4.410520 2.983764 10.039279 4.214952 14 C 4.648098 5.826339 2.474059 10.050533 5.714557 15 C 5.693204 6.874967 3.148098 10.340678 6.713386 16 C 4.976377 6.489188 1.307345 8.893920 6.198256 17 C 6.472616 8.142617 2.311250 7.761417 7.740181 18 C 5.758742 7.666801 1.378996 6.862173 7.075242 19 C 8.955886 11.199689 6.480315 1.169331 10.085142 20 C 6.254141 8.353197 2.458012 5.398635 7.563210 21 C 7.305412 9.370101 3.740298 4.834682 8.580449 22 C 8.058146 10.204862 4.881419 3.514290 9.290750 23 C 7.898080 10.134245 5.088868 2.592959 9.095740 24 C 6.936007 9.202664 4.239288 3.514645 8.141789 25 C 6.052881 8.273829 2.855860 4.836166 7.328590 26 C 3.627451 4.128088 4.442985 11.398888 4.236812 27 C 3.938618 4.399288 5.219839 11.626585 4.352668 28 C 4.901537 4.789203 6.568231 12.957637 4.994012 29 C 5.531088 4.949885 7.231528 14.015755 5.499367 30 C 5.309003 4.697370 6.697766 13.836775 5.399661 31 C 4.414502 4.277686 5.365511 12.591648 4.793147 32 H 2.100593 2.149089 6.899763 10.998301 1.081513 33 H 3.241465 2.154277 6.142893 12.581250 3.146189 34 H 3.466790 5.389140 1.994506 8.219434 4.707058 35 H 5.078487 5.890533 3.324509 10.951039 6.019456 36 H 7.361789 9.005459 3.354897 7.717472 8.610681 37 H 7.721757 9.655144 4.089602 5.638156 8.981918 38 H 8.951082 11.054479 5.843885 3.495831 10.157483 39 H 7.094445 9.368601 4.874982 3.496865 8.228844 40 H 5.464098 7.668166 2.496281 5.650549 6.727618 41 H 3.852268 4.743235 4.979528 10.854419 4.380457 42 H 6.439609 5.622166 8.306008 15.030395 6.256832 43 H 6.089195 5.211249 7.450954 14.726653 6.094623 44 H 3.298813 3.920955 3.823400 10.733798 4.121237 45 H 2.633368 4.225088 2.736700 9.026175 3.836808 46 H 5.626877 7.056320 2.955550 9.604670 6.695196 47 H 6.660222 7.841712 3.452996 10.520259 7.714842 48 H 5.888892 6.772124 4.155783 11.298429 6.747569 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431730 1.551616 0.000000 14 C 4.707898 2.535613 1.563686 0.000000 15 C 5.859632 3.902142 2.551020 1.528009 0.000000 16 C 5.394742 2.910426 2.514639 1.500354 2.483938 17 C 7.096906 4.665269 4.789312 3.907876 4.700382 18 C 6.752866 4.300553 4.265347 3.664090 4.343551 19 C 10.826902 8.914950 8.947868 8.912784 9.234534 20 C 7.606800 5.292496 5.287869 4.924168 5.460152 21 C 8.637343 6.387467 6.563247 6.147203 6.741252 22 C 9.599014 7.465516 7.630594 7.343843 7.853911 23 C 9.656406 7.626095 7.650397 7.540750 7.912498 24 C 8.748764 6.738469 6.591827 6.586917 6.858645 25 C 7.686748 5.524758 5.326560 5.223561 5.555303 26 C 3.253419 2.522810 1.519442 2.531594 3.013066 27 C 3.903977 3.609518 2.533828 3.604105 3.642234 28 C 4.466536 4.745246 3.805811 4.752793 4.655476 29 C 4.517352 5.091939 4.348068 5.118639 5.136188 30 C 3.955656 4.385771 3.843163 4.429885 4.712141 31 C 3.280136 3.093578 2.554028 3.137913 3.689473 32 H 3.128105 4.465413 5.111833 6.634358 7.549069 33 H 1.081809 2.835166 3.697154 4.727763 5.893418 34 H 4.687004 2.642562 1.925457 2.489693 3.033701 35 H 4.658567 2.757440 2.164023 1.094442 2.151365 36 H 7.965144 5.605507 5.841306 4.944096 5.710828 37 H 8.836741 6.577910 6.872884 6.320296 7.014539 38 H 10.449808 8.352004 8.605801 8.278761 8.827248 39 H 9.032402 7.174322 6.919175 7.059687 7.206909 40 H 7.101546 4.990101 4.575783 4.590770 4.797874 41 H 4.395237 3.863439 2.732647 3.840179 3.756806 42 H 5.334323 6.139866 5.431545 6.168860 6.102791 43 H 4.449575 5.054805 4.690726 5.112769 5.449203 44 H 2.654252 1.091834 2.191382 2.683861 4.145870 45 H 3.293037 1.092519 2.170745 2.847405 4.224432 46 H 6.176519 4.193948 2.780736 2.165352 1.092575 47 H 6.760133 4.699491 3.506481 2.169711 1.092231 48 H 5.800902 4.238792 2.808612 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429528 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010321 2.498939 3.714120 1.404348 22 C 5.977487 4.391535 3.769245 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403697 26 C 3.852214 6.211797 5.752967 10.333822 6.776735 27 C 4.871096 7.232940 6.580838 10.624569 7.423146 28 C 6.121775 8.517666 7.930991 11.973716 8.804290 29 C 6.565207 8.951823 8.557131 12.992520 9.576917 30 C 5.853260 8.155882 7.944980 12.764969 9.092813 31 C 4.509907 6.791264 6.584770 11.501064 7.752011 32 H 7.065240 8.523281 7.758331 10.196097 8.081894 33 H 5.513817 7.235761 7.077425 11.541196 8.080791 34 H 2.487068 4.247613 3.239972 7.154530 3.849924 35 H 2.115815 4.249937 4.327403 9.799435 5.695757 36 H 3.488309 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704954 2.726216 4.579835 2.163730 38 H 6.867095 5.048320 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771403 4.056262 2.687110 4.590007 2.152376 41 H 4.901196 7.160612 6.328671 9.895791 6.989013 42 H 7.629179 10.017870 9.635170 14.021384 10.651176 43 H 6.494816 8.699207 8.632919 13.637207 9.852184 44 H 3.084523 4.701674 4.655372 9.623945 5.808393 45 H 2.639346 3.937421 3.488354 7.937771 4.366354 46 H 2.766952 4.825273 4.180181 8.535952 5.059387 47 H 2.708478 4.544040 4.408398 9.406375 5.572290 48 H 3.437512 5.731067 5.398016 10.208951 6.506171 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414988 2.789295 2.413208 1.384817 0.000000 26 C 8.072329 9.121006 9.072026 7.944324 6.721466 27 C 8.778922 9.700907 9.456839 8.215259 7.112269 28 C 10.160013 11.086887 10.825918 9.566881 8.484557 29 C 10.891350 11.915809 11.783691 10.583932 9.423365 30 C 10.338818 11.457677 11.485942 10.383034 9.139455 31 C 8.975960 10.114213 10.197031 9.142627 7.870455 32 H 9.063823 9.640446 9.325046 8.370878 7.708360 33 H 9.088904 10.145656 10.312556 9.439491 8.297449 34 H 5.211312 6.095689 5.911732 4.755035 3.561305 35 H 6.809754 8.078270 8.404069 7.535916 6.158977 36 H 2.898589 4.227118 5.275385 5.303197 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084524 41 H 8.366018 9.175293 8.797970 7.500604 6.496505 42 H 11.970987 12.987059 12.829925 11.611427 10.470461 43 H 11.047119 12.216797 12.330743 11.277974 10.004054 44 H 6.798467 7.973165 8.294916 7.509382 6.250572 45 H 5.390408 6.443731 6.649983 5.852882 4.671943 46 H 6.402443 7.386109 7.276832 6.131512 4.909842 47 H 6.746933 7.898893 8.071511 7.124720 5.824982 48 H 7.806377 8.904618 8.910023 7.800799 6.525188 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021789 5.580477 6.189662 6.263521 33 H 3.351999 4.194585 4.598658 4.333568 3.507815 34 H 3.189624 3.605291 4.991254 5.874880 5.631624 35 H 2.730314 3.991197 4.939917 5.003360 4.067590 36 H 7.256175 8.303597 9.581210 9.978868 9.133368 37 H 8.384169 9.227149 10.589933 11.205987 10.531335 38 H 10.109515 10.735393 12.122000 12.918962 12.413195 39 H 8.161395 8.249985 9.554439 10.666624 10.605894 40 H 5.879445 6.151848 7.507711 8.502116 8.313680 41 H 2.149254 1.082561 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083729 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886995 4.170044 5.143305 5.207927 4.246179 45 H 3.452348 4.429830 5.663977 6.125462 5.460666 46 H 3.366832 3.676051 4.785579 5.527354 5.329240 47 H 4.011765 4.692772 5.618529 5.980023 5.464829 48 H 2.673026 3.128932 3.895742 4.275988 3.952113 31 32 33 34 35 31 C 0.000000 32 H 5.754667 0.000000 33 H 2.928621 4.162217 0.000000 34 H 4.428756 5.345882 5.239437 0.000000 35 H 2.810536 7.018927 4.429368 3.501462 0.000000 36 H 7.772547 9.375897 8.073362 5.288530 5.190381 37 H 9.151109 9.540843 9.183573 5.762774 6.831275 38 H 11.055699 10.494437 10.972967 7.133434 8.952035 39 H 9.437577 8.345530 9.794305 5.009853 8.069907 40 H 7.099975 7.115898 7.731532 2.712302 5.607644 41 H 3.369001 4.895038 4.887761 3.168941 4.475442 42 H 3.388169 6.862457 5.099385 6.928779 6.007670 43 H 2.136782 6.980178 3.773344 6.552503 4.550866 44 H 2.965740 5.171425 2.555158 3.555043 2.462133 45 H 4.145814 4.707920 3.724614 2.418496 3.245465 46 H 4.338525 7.418686 6.388083 2.589281 3.061171 47 H 4.487500 8.573731 6.703961 3.865283 2.511672 48 H 3.169345 7.582934 5.753456 3.682277 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232719 0.000000 38 H 4.673012 2.455232 0.000000 39 H 6.326070 4.959107 4.305838 0.000000 40 H 4.797554 4.301050 4.958457 2.472273 0.000000 41 H 8.236942 8.925517 10.233168 7.430128 5.484234 42 H 11.040169 12.288478 13.994693 11.656083 9.531113 43 H 9.622548 11.154328 13.138539 11.555404 9.225218 44 H 5.559988 6.821405 8.793705 8.038919 5.805980 45 H 4.832777 5.592165 7.307124 6.366941 4.284337 46 H 5.849378 6.832548 8.404443 6.367493 4.052577 47 H 5.452311 6.919749 8.816136 7.554819 5.195239 48 H 6.739020 8.085528 9.890502 8.068977 5.695845 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522609 0.000000 44 H 4.632896 6.216905 4.706561 0.000000 45 H 4.472452 7.182924 6.133187 1.771101 0.000000 46 H 3.470375 6.488149 6.182158 4.678439 4.366053 47 H 4.829801 6.895937 6.073846 4.789399 4.920579 48 H 3.436560 5.175664 4.688122 4.427220 4.789065 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417299 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8392608553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000019 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2345 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3302 3011. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 0.000001114 0.000001190 0.000002155 2 9 -0.000001026 0.000000535 0.000001606 3 9 -0.000003242 -0.000000036 -0.000001135 4 8 -0.000000656 -0.000000089 -0.000000435 5 7 0.000000297 -0.000000393 -0.000000241 6 7 0.000000457 -0.000000565 -0.000001327 7 7 0.000000428 -0.000000441 -0.000000970 8 7 0.000000334 0.000000507 0.000000093 9 7 0.000002844 -0.000001230 -0.000002406 10 6 0.000000297 -0.000000307 -0.000001133 11 6 0.000000202 -0.000000025 -0.000000038 12 6 0.000000348 0.000000194 0.000000348 13 6 -0.000000608 0.000000119 0.000000165 14 6 -0.000000704 0.000000406 0.000001002 15 6 -0.000001537 0.000000520 0.000000826 16 6 -0.000000146 -0.000000110 0.000000745 17 6 0.000000987 -0.000000074 0.000001352 18 6 0.000000994 0.000000421 0.000000801 19 6 0.000002708 -0.000000928 -0.000001630 20 6 0.000001515 -0.000000154 0.000000126 21 6 0.000002301 -0.000000264 0.000000402 22 6 0.000002700 -0.000000488 -0.000000471 23 6 0.000002198 -0.000000746 -0.000001251 24 6 0.000001432 -0.000000756 -0.000001243 25 6 0.000001238 -0.000000520 -0.000000857 26 6 -0.000001294 0.000000338 0.000000247 27 6 -0.000002035 0.000000034 -0.000000478 28 6 -0.000002451 -0.000000003 -0.000000545 29 6 -0.000002741 0.000000359 0.000000079 30 6 -0.000002191 0.000000596 0.000000720 31 6 -0.000001238 0.000000479 0.000000945 32 1 0.000000490 -0.000000841 -0.000001998 33 1 -0.000000025 0.000000158 0.000000414 34 1 -0.000000089 -0.000000173 -0.000000412 35 1 -0.000000719 0.000000688 0.000001496 36 1 0.000001840 0.000000352 0.000001744 37 1 0.000002564 0.000000017 0.000000766 38 1 0.000003251 -0.000000485 -0.000000291 39 1 0.000001139 -0.000000889 -0.000001973 40 1 0.000000472 -0.000000375 -0.000001001 41 1 -0.000001882 -0.000000135 -0.000001036 42 1 -0.000003259 0.000000414 0.000000027 43 1 -0.000002237 0.000000770 0.000001280 44 1 0.000000357 0.000000313 0.000000863 45 1 0.000000806 -0.000000010 0.000000161 46 1 -0.000001604 0.000000336 0.000000282 47 1 -0.000001550 0.000000735 0.000001364 48 1 -0.000002082 0.000000557 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000098 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 40 DE= -3.64D-11 DEPred=-1.86D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00286 0.00332 0.00346 0.00741 Eigenvalues --- 0.00791 0.00960 0.01248 0.01528 0.01699 Eigenvalues --- 0.01800 0.01826 0.01893 0.02026 0.02047 Eigenvalues --- 0.02120 0.02123 0.02132 0.02144 0.02173 Eigenvalues --- 0.02181 0.02197 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02271 0.02402 Eigenvalues --- 0.02499 0.02692 0.03039 0.03963 0.04444 Eigenvalues --- 0.04878 0.05094 0.05493 0.05584 0.05623 Eigenvalues --- 0.05653 0.05905 0.06275 0.07011 0.07025 Eigenvalues --- 0.07926 0.08653 0.08817 0.09645 0.12682 Eigenvalues --- 0.14337 0.15521 0.15720 0.15952 0.15970 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16024 0.16038 0.16139 0.16455 0.16689 Eigenvalues --- 0.18749 0.19598 0.21047 0.22027 0.22091 Eigenvalues --- 0.22628 0.22793 0.23301 0.23416 0.23781 Eigenvalues --- 0.24120 0.24412 0.24749 0.24929 0.25024 Eigenvalues --- 0.25068 0.25256 0.25696 0.26004 0.26159 Eigenvalues --- 0.29397 0.29801 0.29953 0.30064 0.32847 Eigenvalues --- 0.33510 0.33765 0.34458 0.34529 0.34575 Eigenvalues --- 0.34601 0.34697 0.34967 0.35230 0.35394 Eigenvalues --- 0.35410 0.35447 0.35492 0.35527 0.35613 Eigenvalues --- 0.35898 0.35954 0.36133 0.36860 0.38495 Eigenvalues --- 0.39302 0.39817 0.41549 0.41914 0.42292 Eigenvalues --- 0.43385 0.44443 0.45171 0.45414 0.45741 Eigenvalues --- 0.46063 0.46676 0.46944 0.47119 0.47356 Eigenvalues --- 0.48044 0.48505 0.49262 0.49853 0.50483 Eigenvalues --- 0.51831 0.53092 0.53567 0.55195 0.58157 Eigenvalues --- 0.62805 0.64323 1.22374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.57479538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82274711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92639 0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 -0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 -0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A44 2.24937 0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A52 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A57 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 -0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A71 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 -0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A77 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 A78 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A79 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00027 D2 3.13699 -0.00000 0.00000 -0.00001 -0.00001 3.13698 D3 0.00466 0.00000 0.00000 0.00001 0.00001 0.00467 D4 -3.12171 0.00000 0.00000 0.00001 0.00001 -3.12171 D5 1.23517 0.00000 0.00000 0.00000 0.00000 1.23517 D6 -0.86150 -0.00000 0.00000 -0.00000 -0.00000 -0.86150 D7 -2.95681 -0.00000 0.00000 -0.00000 -0.00000 -2.95682 D8 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D9 3.04158 0.00000 0.00000 0.00000 0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D11 -3.13602 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-3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.881700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890040 8.121106 6.738576 2 9 0 -1.792116 10.950678 2.998571 3 9 0 2.392196 9.331469 -0.056331 4 8 0 1.183380 8.321444 4.471863 5 7 0 1.088361 11.290905 4.951927 6 7 0 2.381189 11.058508 5.299783 7 7 0 2.201303 12.985563 4.100817 8 7 0 -0.465049 7.306452 6.529161 9 7 0 3.549649 3.957783 12.089570 10 6 0 2.996016 12.106261 4.766345 11 6 0 1.007153 12.431282 4.235553 12 6 0 0.044750 10.326659 5.221220 13 6 0 0.056256 9.133934 4.228857 14 6 0 -1.259294 8.308584 4.411173 15 6 0 -1.275648 7.085633 3.495238 16 6 0 -1.414469 7.886310 5.842490 17 6 0 -2.156193 7.390679 8.102315 18 6 0 -0.862110 7.021183 7.818577 19 6 0 2.797039 4.480320 11.363026 20 6 0 0.073341 6.371377 8.737689 21 6 0 -0.235891 6.211270 10.098180 22 6 0 0.650151 5.591933 10.961430 23 6 0 1.880509 5.116413 10.478676 24 6 0 2.202509 5.273330 9.121865 25 6 0 1.306549 5.893569 8.267302 26 6 0 0.173486 9.633880 2.798817 27 6 0 1.244993 9.243916 1.993886 28 6 0 1.346517 9.726020 0.697730 29 6 0 0.416571 10.596550 0.150056 30 6 0 -0.652916 10.997894 0.943644 31 6 0 -0.751978 10.514490 2.237909 32 1 0 4.063765 12.241351 4.872805 33 1 0 0.067782 12.812406 3.857880 34 1 0 1.017038 7.871450 5.319921 35 1 0 -2.099515 8.960827 4.153466 36 1 0 -2.712613 7.262051 9.019506 37 1 0 -1.176415 6.584208 10.491126 38 1 0 0.401646 5.475914 12.010854 39 1 0 3.152093 4.906140 8.747322 40 1 0 1.553627 6.009411 7.217670 41 1 0 1.993617 8.567768 2.386725 42 1 0 0.530884 10.951942 -0.867343 43 1 0 -1.406556 11.683252 0.573169 44 1 0 -0.909218 10.856113 5.179704 45 1 0 0.184527 9.948824 6.236750 46 1 0 -0.415558 6.444539 3.702514 47 1 0 -2.186791 6.502496 3.646031 48 1 0 -1.233888 7.388921 2.445949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816592 0.000000 3 F 8.691246 5.427958 0.000000 4 O 4.665928 4.235214 4.794364 0.000000 5 N 5.391420 3.496927 5.533717 3.009516 0.000000 6 N 6.203572 4.766936 5.627677 3.100277 1.358830 7 N 7.519473 4.615527 5.538116 4.788303 2.198839 8 N 2.566729 5.244670 7.458770 2.824890 4.558137 9 N 9.350721 12.652324 13.331884 9.092317 10.525140 10 C 7.376775 5.233221 5.596631 4.206805 2.082882 11 C 6.326994 3.399738 5.472426 4.120396 1.349164 12 C 3.972383 2.950194 5.861182 2.424645 1.446171 13 C 4.000647 2.868909 4.884513 1.410532 2.498118 14 C 2.848032 3.043026 5.859886 2.443462 3.833815 15 C 3.767985 3.930902 5.577679 2.920248 5.039324 16 C 1.742243 4.197719 7.167655 2.969307 4.318394 17 C 1.712261 6.233325 9.540336 5.019886 5.971920 18 C 2.547299 6.287949 8.828483 4.132216 5.500231 19 C 8.184358 11.527792 12.413673 8.052718 9.508198 20 C 3.979903 7.575448 9.564206 4.819982 6.289994 21 C 4.688167 8.676881 10.943335 6.174351 7.351207 22 C 6.063180 9.903935 11.764774 7.060386 8.293638 23 C 6.765697 10.172452 11.358472 6.843977 8.324470 24 C 6.302694 9.256568 10.037119 5.652623 7.405465 25 C 4.991020 7.933197 9.070869 4.507229 6.338025 26 C 5.214919 2.374331 3.628498 2.354030 2.866812 27 C 6.393066 3.625805 2.350985 2.644829 3.600654 28 C 7.550893 4.079789 1.348229 4.030326 4.540232 29 C 7.776253 3.621843 2.355019 4.943897 4.898101 30 C 6.845573 2.350049 3.612427 4.794131 4.379981 31 C 5.527712 1.360424 4.068035 3.680436 3.369801 32 H 8.295355 6.282510 5.963048 4.880885 3.124522 33 H 6.249434 2.768332 5.730695 4.668005 2.133890 34 H 4.164153 4.770918 5.738188 0.974355 3.439938 35 H 2.830699 2.321161 6.167271 3.359700 4.028567 36 H 2.443787 7.120740 10.616609 6.081294 6.871991 37 H 4.402295 8.693879 11.468709 6.694636 7.613471 38 H 6.754935 10.770649 12.823594 8.095958 9.171377 39 H 7.132912 9.696896 9.882575 5.815469 7.709036 40 H 4.943174 7.308277 8.040545 3.608606 5.765782 41 H 6.556541 4.514908 2.590488 2.250546 3.849055 42 H 8.807176 4.510168 2.597721 5.987686 5.855730 43 H 7.273366 2.562791 4.511947 5.762754 5.054906 44 H 3.719409 2.354950 6.374946 3.362225 2.057000 45 H 3.611834 3.923854 6.697596 2.600173 2.066123 46 H 4.260471 4.764004 5.508790 2.582881 5.225903 47 H 3.560659 4.512350 6.532817 3.917733 5.946498 48 H 4.658925 3.647345 4.814913 3.288938 5.186352 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867275 6.727450 0.000000 9 N 9.893776 12.130087 7.632138 0.000000 10 C 1.326784 1.359290 6.174517 10.969677 0.000000 11 C 2.214739 1.323395 5.804472 11.830048 2.083976 12 C 2.449637 3.602192 3.330504 10.001057 3.476185 13 C 3.202527 4.410517 2.983764 10.039281 4.214951 14 C 4.648099 5.826335 2.474058 10.050531 5.714557 15 C 5.693205 6.874961 3.148098 10.340672 6.713385 16 C 4.976383 6.489191 1.307345 8.893920 6.198262 17 C 6.472633 8.142633 2.311250 7.761418 7.740198 18 C 5.758759 7.666816 1.378996 6.862174 7.075258 19 C 8.955914 11.199720 6.480316 1.169330 10.085175 20 C 6.254163 8.353218 2.458013 5.398635 7.563234 21 C 7.305438 9.370129 3.740299 4.834683 8.580478 22 C 8.058174 10.204893 4.881419 3.514291 9.290782 23 C 7.898107 10.134274 5.088868 2.592959 9.095771 24 C 6.936031 9.202687 4.239288 3.514644 8.141815 25 C 6.052901 8.273848 2.855859 4.836166 7.328611 26 C 3.627444 4.128077 4.442985 11.398888 4.236805 27 C 3.938610 4.399274 5.219840 11.626585 4.352659 28 C 4.901527 4.789184 6.568231 12.957637 4.993999 29 C 5.531078 4.949865 7.231527 14.015756 5.499354 30 C 5.308994 4.697354 6.697763 13.836776 5.399651 31 C 4.414495 4.277674 5.365508 12.591649 4.793140 32 H 2.100593 2.149089 6.899775 10.998341 1.081513 33 H 3.241465 2.154277 6.142897 12.581275 3.146189 34 H 3.466792 5.389141 1.994509 8.219432 4.707061 35 H 5.078486 5.890526 3.324509 10.951038 6.019453 36 H 7.361810 9.005479 3.354897 7.717474 8.610702 37 H 7.721784 9.655173 4.089603 5.638157 8.981947 38 H 8.951113 11.054514 5.843885 3.495832 10.157518 39 H 7.094466 9.368622 4.874982 3.496864 8.228869 40 H 5.464113 7.668178 2.496280 5.650548 6.727634 41 H 3.852260 4.743223 4.979531 10.854419 4.380449 42 H 6.439598 5.622146 8.306006 15.030396 6.256818 43 H 6.089188 5.211234 7.450950 14.726654 6.094613 44 H 3.298813 3.920955 3.823404 10.733812 4.121237 45 H 2.633368 4.225089 2.736711 9.026191 3.836808 46 H 5.626880 7.056316 2.955550 9.604663 6.695198 47 H 6.660224 7.841706 3.452995 10.520250 7.714842 48 H 5.888890 6.772114 4.155783 11.298423 6.747565 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431727 1.551615 0.000000 14 C 4.707894 2.535614 1.563686 0.000000 15 C 5.859625 3.902143 2.551020 1.528010 0.000000 16 C 5.394744 2.910430 2.514639 1.500354 2.483938 17 C 7.096920 4.665280 4.789316 3.907877 4.700380 18 C 6.752879 4.300562 4.265349 3.664090 4.343550 19 C 10.826927 8.914962 8.947871 8.912783 9.234529 20 C 7.606818 5.292507 5.287871 4.924167 5.460149 21 C 8.637366 6.387482 6.563251 6.147204 6.741250 22 C 9.599039 7.465531 7.630598 7.343843 7.853907 23 C 9.656429 7.626108 7.650399 7.540749 7.912494 24 C 8.748782 6.738478 6.591828 6.586916 6.858641 25 C 7.686763 5.524767 5.326560 5.223560 5.555300 26 C 3.253409 2.522807 1.519442 2.531593 3.013064 27 C 3.903965 3.609516 2.533828 3.604106 3.642235 28 C 4.466520 4.745243 3.805811 4.752793 4.655475 29 C 4.517335 5.091935 4.348067 5.118636 5.136184 30 C 3.955641 4.385767 3.843162 4.429881 4.712134 31 C 3.280124 3.093574 2.554026 3.137908 3.689467 32 H 3.128104 4.465413 5.111833 6.634359 7.549069 33 H 1.081809 2.835166 3.697149 4.727756 5.893407 34 H 4.687005 2.642563 1.925458 2.489698 3.033709 35 H 4.658560 2.757439 2.164023 1.094443 2.151365 36 H 7.965162 5.605520 5.841310 4.944097 5.710825 37 H 8.836766 6.577925 6.872889 6.320298 7.014537 38 H 10.449836 8.352020 8.605806 8.278761 8.827244 39 H 9.032418 7.174330 6.919175 7.059684 7.206904 40 H 7.101554 4.990106 4.575781 4.590768 4.797870 41 H 4.395227 3.863437 2.732648 3.840182 3.756810 42 H 5.334306 6.139861 5.431544 6.168858 6.102787 43 H 4.449562 5.054801 4.690724 5.112763 5.449195 44 H 2.654252 1.091834 2.191381 2.683859 4.145867 45 H 3.293038 1.092519 2.170745 2.847409 4.224436 46 H 6.176514 4.193949 2.780736 2.165352 1.092575 47 H 6.760127 4.699492 3.506482 2.169711 1.092231 48 H 5.800892 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605826 5.692844 0.000000 20 C 3.590373 2.532489 1.463586 4.229305 0.000000 21 C 4.722891 3.010322 2.498940 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207143 4.269219 1.423628 2.805677 24 C 5.537553 4.951861 3.761043 2.450537 2.426243 25 C 4.153874 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211799 5.752968 10.333823 6.776737 27 C 4.871097 7.232942 6.580840 10.624570 7.423148 28 C 6.121775 8.517668 7.930992 11.973718 8.804291 29 C 6.565205 8.951824 8.557131 12.992521 9.576917 30 C 5.853256 8.155881 7.944979 12.764971 9.092813 31 C 4.509903 6.791264 6.584768 11.501065 7.752011 32 H 7.065247 8.523299 7.758349 10.196135 8.081919 33 H 5.513816 7.235773 7.077435 11.541218 8.080806 34 H 2.487072 4.247617 3.239975 7.154529 3.849925 35 H 2.115815 4.249939 4.327404 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601998 2.938411 37 H 4.833421 2.704955 2.726216 4.579835 2.163730 38 H 6.867096 5.048321 4.643288 2.673723 3.409289 39 H 6.178426 5.896343 4.631393 2.673816 3.409652 40 H 3.771401 4.056262 2.687110 4.590007 2.152376 41 H 4.901199 7.160616 6.328674 9.895792 6.989016 42 H 7.629177 10.017870 9.635170 14.021386 10.651176 43 H 6.494811 8.699205 8.632916 13.637209 9.852183 44 H 3.084525 4.701684 4.655380 9.623957 5.808403 45 H 2.639355 3.937436 3.488368 7.937787 4.366370 46 H 2.766952 4.825271 4.180180 8.535947 5.059384 47 H 2.708478 4.544036 4.408395 9.406368 5.572285 48 H 3.437513 5.731066 5.398016 10.208946 6.506168 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072332 9.121008 9.072027 7.944323 6.721465 27 C 8.778926 9.700910 9.456840 8.215259 7.112269 28 C 10.160017 11.086890 10.825919 9.566881 8.484556 29 C 10.891353 11.915811 11.783692 10.583932 9.423364 30 C 10.338820 11.457680 11.485943 10.383033 9.139453 31 C 8.975962 10.114215 10.197032 9.142626 7.870453 32 H 9.063854 9.640481 9.325081 8.370908 7.708384 33 H 9.088925 10.145679 10.312576 9.439506 8.297461 34 H 5.211313 6.095689 5.911731 4.755034 3.561304 35 H 6.809756 8.078271 8.404069 7.535916 6.158976 36 H 2.898591 4.227120 5.275386 5.303198 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873947 39 H 3.873838 3.410616 2.158408 1.084814 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366022 9.175296 8.797972 7.500605 6.496506 42 H 11.970990 12.987062 12.829927 11.611427 10.470460 43 H 11.047121 12.216799 12.330744 11.277972 10.004052 44 H 6.798481 7.973179 8.294928 7.509391 6.250579 45 H 5.390427 6.443749 6.649999 5.852895 4.671956 46 H 6.402440 7.386104 7.276827 6.131507 4.909838 47 H 6.746928 7.898887 8.071504 7.124715 5.824977 48 H 7.806375 8.904615 8.910020 7.800795 6.525185 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121972 5.021779 5.580464 6.189649 6.263511 33 H 3.351987 4.194570 4.598640 4.333547 3.507796 34 H 3.189625 3.605293 4.991256 5.874882 5.631625 35 H 2.730313 3.991198 4.939916 5.003357 4.067585 36 H 7.256177 8.303600 9.581212 9.978869 9.133368 37 H 8.384173 9.227153 10.589938 11.205991 10.531339 38 H 10.109519 10.735396 12.122003 12.918966 12.413199 39 H 8.161393 8.249984 9.554438 10.666622 10.605892 40 H 5.879442 6.151845 7.507709 8.502113 8.313675 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452346 4.429828 5.663974 6.125458 5.460662 46 H 3.366829 3.676051 4.785577 5.527350 5.329234 47 H 4.011764 4.692772 5.618528 5.980019 5.464821 48 H 2.673024 3.128933 3.895741 4.275983 3.952105 31 32 33 34 35 31 C 0.000000 32 H 5.754659 0.000000 33 H 2.928605 4.162217 0.000000 34 H 4.428756 5.345885 5.239437 0.000000 35 H 2.810531 7.018924 4.429358 3.501465 0.000000 36 H 7.772548 9.375919 8.073378 5.288534 5.190382 37 H 9.151112 9.540874 9.183596 5.762777 6.831278 38 H 11.055702 10.494475 10.972993 7.133435 8.952037 39 H 9.437575 8.345559 9.794318 5.009850 8.069906 40 H 7.099970 7.115916 7.731537 2.712300 5.607642 41 H 3.369001 4.895030 4.887749 3.168944 4.475444 42 H 3.388169 6.862442 5.099364 6.928781 6.007667 43 H 2.136782 6.980169 3.773326 6.552503 4.550859 44 H 2.965735 5.171425 2.555158 3.555044 2.462129 45 H 4.145811 4.707920 3.724615 2.418498 3.245467 46 H 4.338519 7.418689 6.388074 2.589289 3.061171 47 H 4.487493 8.573732 6.703950 3.865290 2.511672 48 H 3.169338 7.582930 5.753441 3.682284 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673014 2.455232 0.000000 39 H 6.326071 4.959107 4.305838 0.000000 40 H 4.797554 4.301051 4.958457 2.472273 0.000000 41 H 8.236946 8.925522 10.233171 7.430127 5.484233 42 H 11.040169 12.288482 13.994697 11.656081 9.531110 43 H 9.622547 11.154331 13.138542 11.555402 9.225213 44 H 5.560000 6.821420 8.793721 8.038926 5.805983 45 H 4.832794 5.592184 7.307143 6.366952 4.284345 46 H 5.849375 6.832545 8.404438 6.367488 4.052574 47 H 5.452306 6.919744 8.816129 7.554813 5.195235 48 H 6.739018 8.085526 9.890499 8.068973 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472451 7.182920 6.133183 1.771101 0.000000 46 H 3.470378 6.488145 6.182151 4.678437 4.366059 47 H 4.829805 6.895932 6.073836 4.789397 4.920584 48 H 3.436565 5.175659 4.688113 4.427217 4.789068 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417303 0.0696921 0.0646224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394809193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000019 0.000002 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1277 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1277 227. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 3 cycles NFock= 3 Conv=0.87D-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 0.000000437 0.000000130 0.000001753 2 9 -0.000000858 0.000000821 0.000001408 3 9 -0.000003126 -0.000000100 -0.000001204 4 8 -0.000000652 -0.000000183 -0.000000614 5 7 0.000000343 0.000000019 -0.000000313 6 7 0.000000496 -0.000000340 -0.000000861 7 7 0.000000268 -0.000000222 -0.000000630 8 7 0.000000422 -0.000000134 0.000000342 9 7 0.000002956 -0.000001149 -0.000002203 10 6 0.000000577 -0.000000745 -0.000001587 11 6 0.000000034 -0.000000218 -0.000000100 12 6 0.000000197 0.000000225 0.000000399 13 6 -0.000000785 0.000000003 0.000000179 14 6 -0.000000575 0.000000538 0.000000997 15 6 -0.000001521 0.000000501 0.000000936 16 6 0.000000262 0.000000851 0.000001195 17 6 0.000001504 0.000000850 0.000001538 18 6 0.000000994 -0.000000124 0.000000517 19 6 0.000002735 -0.000001256 -0.000001831 20 6 0.000001461 -0.000000216 -0.000000023 21 6 0.000002216 -0.000000159 0.000000167 22 6 0.000002551 -0.000000438 -0.000000337 23 6 0.000002146 -0.000000601 -0.000001156 24 6 0.000001548 -0.000000678 -0.000001491 25 6 0.000001061 -0.000000431 -0.000000800 26 6 -0.000001314 0.000000142 0.000000065 27 6 -0.000001944 0.000000096 -0.000000472 28 6 -0.000002609 0.000000114 -0.000000511 29 6 -0.000002729 0.000000379 0.000000133 30 6 -0.000002180 0.000000582 0.000000777 31 6 -0.000001569 0.000000344 0.000000712 32 1 0.000000529 -0.000000829 -0.000001975 33 1 0.000000028 0.000000174 0.000000494 34 1 -0.000000350 -0.000000108 -0.000000508 35 1 -0.000000636 0.000000578 0.000001529 36 1 0.000001881 0.000000518 0.000001785 37 1 0.000002607 0.000000002 0.000000762 38 1 0.000003249 -0.000000487 -0.000000245 39 1 0.000001156 -0.000000909 -0.000001973 40 1 0.000000474 -0.000000427 -0.000000900 41 1 -0.000001838 -0.000000190 -0.000000989 42 1 -0.000003275 0.000000416 0.000000057 43 1 -0.000002208 0.000000759 0.000001274 44 1 0.000000452 0.000000309 0.000000969 45 1 0.000000786 -0.000000040 0.000000165 46 1 -0.000001537 0.000000286 0.000000309 47 1 -0.000001570 0.000000737 0.000001384 48 1 -0.000002097 0.000000613 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000081 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 41 DE= 4.32D-11 DEPred=-1.88D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00186 0.00284 0.00333 0.00344 0.00738 Eigenvalues --- 0.00789 0.00961 0.01245 0.01533 0.01705 Eigenvalues --- 0.01799 0.01825 0.01895 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02144 0.02173 Eigenvalues --- 0.02181 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02236 0.02247 0.02249 0.02272 0.02407 Eigenvalues --- 0.02499 0.02783 0.03113 0.03966 0.04442 Eigenvalues --- 0.04877 0.05088 0.05499 0.05584 0.05623 Eigenvalues --- 0.05650 0.05911 0.06321 0.06998 0.07027 Eigenvalues --- 0.07932 0.08664 0.08767 0.09631 0.12695 Eigenvalues --- 0.14305 0.15530 0.15733 0.15949 0.15971 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16015 Eigenvalues --- 0.16024 0.16040 0.16139 0.16469 0.16702 Eigenvalues --- 0.18781 0.19619 0.21038 0.22027 0.22075 Eigenvalues --- 0.22587 0.22797 0.23264 0.23398 0.23773 Eigenvalues --- 0.24167 0.24422 0.24762 0.24926 0.25021 Eigenvalues --- 0.25068 0.25269 0.25701 0.26021 0.26152 Eigenvalues --- 0.29461 0.29924 0.30003 0.30071 0.32837 Eigenvalues --- 0.33475 0.33764 0.34456 0.34527 0.34574 Eigenvalues --- 0.34601 0.34699 0.34949 0.35231 0.35394 Eigenvalues --- 0.35410 0.35445 0.35492 0.35527 0.35595 Eigenvalues --- 0.35885 0.35955 0.36127 0.36898 0.38390 Eigenvalues --- 0.39349 0.39822 0.41597 0.41901 0.42296 Eigenvalues --- 0.43391 0.44460 0.45170 0.45361 0.45743 Eigenvalues --- 0.46095 0.46677 0.46944 0.47095 0.47356 Eigenvalues --- 0.48049 0.48516 0.49312 0.49782 0.50184 Eigenvalues --- 0.51818 0.53104 0.53574 0.55180 0.58207 Eigenvalues --- 0.62851 0.64264 1.22422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.23272488D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85896483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 -0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 -0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 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1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 -0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.482020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890047 8.121090 6.738568 2 9 0 -1.792114 10.950687 2.998569 3 9 0 2.392193 9.331468 -0.056334 4 8 0 1.183374 8.321439 4.471856 5 7 0 1.088361 11.290896 4.951937 6 7 0 2.381188 11.058493 5.299796 7 7 0 2.201311 12.985556 4.100842 8 7 0 -0.465051 7.306447 6.529155 9 7 0 3.549658 3.957808 12.089575 10 6 0 2.996021 12.106246 4.766364 11 6 0 1.007160 12.431278 4.235570 12 6 0 0.044747 10.326652 5.221221 13 6 0 0.056251 9.133931 4.228852 14 6 0 -1.259298 8.308580 4.411168 15 6 0 -1.275653 7.085631 3.495232 16 6 0 -1.414472 7.886305 5.842484 17 6 0 -2.156193 7.390679 8.102311 18 6 0 -0.862111 7.021181 7.818571 19 6 0 2.797046 4.480337 11.363026 20 6 0 0.073342 6.371379 8.737685 21 6 0 -0.235887 6.211280 10.098177 22 6 0 0.650157 5.591948 10.961429 23 6 0 1.880514 5.116425 10.478675 24 6 0 2.202511 5.273335 9.121862 25 6 0 1.306550 5.893569 8.267298 26 6 0 0.173482 9.633880 2.798813 27 6 0 1.244988 9.243914 1.993882 28 6 0 1.346515 9.726020 0.697727 29 6 0 0.416572 10.596554 0.150054 30 6 0 -0.652915 10.997900 0.943643 31 6 0 -0.751979 10.514494 2.237907 32 1 0 4.063769 12.241332 4.872828 33 1 0 0.067791 12.812409 3.857898 34 1 0 1.017031 7.871442 5.319912 35 1 0 -2.099519 8.960823 4.153463 36 1 0 -2.712611 7.262053 9.019504 37 1 0 -1.176410 6.584220 10.491124 38 1 0 0.401654 5.475934 12.010854 39 1 0 3.152095 4.906143 8.747319 40 1 0 1.553626 6.009406 7.217665 41 1 0 1.993611 8.567763 2.386720 42 1 0 0.530886 10.951948 -0.867343 43 1 0 -1.406552 11.683261 0.573168 44 1 0 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6.233329 9.540334 5.019883 5.971908 18 C 2.547299 6.287952 8.828480 4.132214 5.500219 19 C 8.184358 11.527791 12.413669 8.052716 9.508175 20 C 3.979903 7.575449 9.564202 4.819979 6.289976 21 C 4.688167 8.676880 10.943330 6.174347 7.351185 22 C 6.063180 9.903934 11.764769 7.060382 8.293614 23 C 6.765697 10.172452 11.358469 6.843975 8.324448 24 C 6.302694 9.256569 10.037117 5.652622 7.405448 25 C 4.991021 7.933200 9.070866 4.507228 6.338010 26 C 5.214922 2.374331 3.628498 2.354030 2.866818 27 C 6.393066 3.625805 2.350985 2.644827 3.600660 28 C 7.550895 4.079789 1.348229 4.030324 4.540240 29 C 7.776257 3.621843 2.355020 4.943896 4.898111 30 C 6.845580 2.350049 3.612427 4.794131 4.379990 31 C 5.527718 1.360424 4.068035 3.680437 3.369809 32 H 8.295357 6.282514 5.963062 4.880883 3.124522 33 H 6.249443 2.768339 5.730707 4.668006 2.133890 34 H 4.164152 4.770919 5.738185 0.974355 3.439936 35 H 2.830699 2.321170 6.167272 3.359699 4.028571 36 H 2.443787 7.120743 10.616606 6.081291 6.871977 37 H 4.402294 8.693877 11.468704 6.694632 7.613447 38 H 6.754935 10.770646 12.823588 8.095955 9.171350 39 H 7.132912 9.696898 9.882574 5.815470 7.709021 40 H 4.943174 7.308283 8.040544 3.608608 5.765773 41 H 6.556539 4.514908 2.590488 2.250544 3.849060 42 H 8.807181 4.510168 2.597721 5.987685 5.855739 43 H 7.273375 2.562790 4.511947 5.762754 5.054914 44 H 3.719417 2.354953 6.374949 3.362225 2.057000 45 H 3.611835 3.923856 6.697599 2.600173 2.066123 46 H 4.260466 4.764012 5.508789 2.582879 5.225904 47 H 3.560651 4.512360 6.532817 3.917730 5.946500 48 H 4.658921 3.647354 4.814913 3.288935 5.186356 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867263 6.727441 0.000000 9 N 9.893743 12.130051 7.632139 0.000000 10 C 1.326784 1.359290 6.174505 10.969639 0.000000 11 C 2.214739 1.323395 5.804465 11.830020 2.083976 12 C 2.449637 3.602192 3.330499 10.001043 3.476185 13 C 3.202529 4.410520 2.983763 10.039278 4.214952 14 C 4.648099 5.826339 2.474058 10.050533 5.714558 15 C 5.693204 6.874966 3.148098 10.340679 6.713386 16 C 4.976377 6.489189 1.307345 8.893920 6.198257 17 C 6.472618 8.142620 2.311250 7.761418 7.740182 18 C 5.758742 7.666802 1.378996 6.862174 7.075242 19 C 8.955883 11.199687 6.480316 1.169331 10.085139 20 C 6.254140 8.353197 2.458013 5.398635 7.563210 21 C 7.305410 9.370101 3.740298 4.834682 8.580448 22 C 8.058143 10.204861 4.881419 3.514290 9.290748 23 C 7.898078 10.134243 5.088868 2.592959 9.095738 24 C 6.936005 9.202663 4.239289 3.514646 8.141787 25 C 6.052880 8.273828 2.855860 4.836167 7.328588 26 C 3.627451 4.128087 4.442984 11.398886 4.236812 27 C 3.938618 4.399286 5.219838 11.626583 4.352667 28 C 4.901537 4.789200 6.568230 12.957635 4.994011 29 C 5.531089 4.949883 7.231527 14.015753 5.499367 30 C 5.309004 4.697370 6.697765 13.836774 5.399663 31 C 4.414503 4.277686 5.365510 12.591647 4.793149 32 H 2.100593 2.149089 6.899762 10.998296 1.081513 33 H 3.241465 2.154277 6.142894 12.581250 3.146189 34 H 3.466789 5.389138 1.994505 8.219432 4.707057 35 H 5.078488 5.890534 3.324509 10.951039 6.019457 36 H 7.361791 9.005462 3.354897 7.717473 8.610684 37 H 7.721755 9.655144 4.089602 5.638156 8.981916 38 H 8.951079 11.054478 5.843885 3.495831 10.157481 39 H 7.094443 9.368600 4.874983 3.496865 8.228842 40 H 5.464098 7.668165 2.496281 5.650549 6.727618 41 H 3.852267 4.743231 4.979528 10.854416 4.380456 42 H 6.439610 5.622165 8.306007 15.030393 6.256832 43 H 6.089197 5.211250 7.450953 14.726652 6.094625 44 H 3.298812 3.920956 3.823401 10.733799 4.121237 45 H 2.633367 4.225088 2.736701 9.026175 3.836807 46 H 5.626877 7.056319 2.955550 9.604671 6.695197 47 H 6.660223 7.841712 3.452997 10.520260 7.714842 48 H 5.888892 6.772123 4.155783 11.298429 6.747569 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431729 1.551616 0.000000 14 C 4.707897 2.535613 1.563686 0.000000 15 C 5.859631 3.902142 2.551020 1.528009 0.000000 16 C 5.394743 2.910427 2.514638 1.500354 2.483937 17 C 7.096909 4.665271 4.789313 3.907876 4.700381 18 C 6.752868 4.300554 4.265347 3.664090 4.343551 19 C 10.826901 8.914950 8.947868 8.912784 9.234535 20 C 7.606801 5.292497 5.287869 4.924168 5.460152 21 C 8.637343 6.387468 6.563247 6.147204 6.741253 22 C 9.599013 7.465516 7.630593 7.343843 7.853912 23 C 9.656405 7.626095 7.650396 7.540750 7.912499 24 C 8.748763 6.738469 6.591827 6.586917 6.858645 25 C 7.686748 5.524759 5.326559 5.223561 5.555303 26 C 3.253417 2.522809 1.519442 2.531594 3.013065 27 C 3.903974 3.609518 2.533828 3.604105 3.642234 28 C 4.466532 4.745246 3.805811 4.752793 4.655476 29 C 4.517349 5.091938 4.348068 5.118639 5.136188 30 C 3.955655 4.385770 3.843163 4.429884 4.712139 31 C 3.280135 3.093577 2.554027 3.137912 3.689472 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697153 4.727763 5.893416 34 H 4.687003 2.642562 1.925457 2.489695 3.033703 35 H 4.658567 2.757440 2.164023 1.094442 2.151365 36 H 7.965149 5.605510 5.841307 4.944097 5.710828 37 H 8.836742 6.577910 6.872883 6.320296 7.014540 38 H 10.449808 8.352004 8.605800 8.278761 8.827248 39 H 9.032401 7.174322 6.919175 7.059687 7.206909 40 H 7.101546 4.990102 4.575783 4.590770 4.797873 41 H 4.395233 3.863438 2.732647 3.840180 3.756807 42 H 5.334321 6.139865 5.431544 6.168860 6.102791 43 H 4.449575 5.054805 4.690725 5.112768 5.449201 44 H 2.654252 1.091834 2.191382 2.683861 4.145870 45 H 3.293037 1.092519 2.170745 2.847405 4.224432 46 H 6.176518 4.193948 2.780736 2.165352 1.092575 47 H 6.760133 4.699491 3.506481 2.169711 1.092231 48 H 5.800901 4.238792 2.808612 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692845 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425957 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450538 2.426243 25 C 4.153875 3.776128 2.485147 3.715150 1.403698 26 C 3.852214 6.211797 5.752966 10.333820 6.776735 27 C 4.871096 7.232940 6.580837 10.624567 7.423146 28 C 6.121775 8.517666 7.930990 11.973714 8.804289 29 C 6.565207 8.951824 8.557131 12.992518 9.576916 30 C 5.853259 8.155883 7.944980 12.764968 9.092812 31 C 4.509906 6.791265 6.584769 11.501063 7.752011 32 H 7.065241 8.523282 7.758330 10.196093 8.081892 33 H 5.513818 7.235766 7.077427 11.541196 8.080793 34 H 2.487068 4.247614 3.239972 7.154529 3.849923 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938411 37 H 4.833420 2.704954 2.726216 4.579835 2.163730 38 H 6.867095 5.048320 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771403 4.056262 2.687110 4.590007 2.152376 41 H 4.901196 7.160613 6.328671 9.895789 6.989012 42 H 7.629179 10.017871 9.635169 14.021383 10.651175 43 H 6.494816 8.699208 8.632918 13.637206 9.852183 44 H 3.084525 4.701678 4.655374 9.623946 5.808395 45 H 2.639347 3.937423 3.488355 7.937772 4.366355 46 H 2.766952 4.825272 4.180181 8.535953 5.059387 47 H 2.708478 4.544039 4.408398 9.406377 5.572290 48 H 3.437512 5.731067 5.398016 10.208951 6.506171 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072024 7.944323 6.721465 27 C 8.778921 9.700906 9.456837 8.215257 7.112267 28 C 10.160012 11.086886 10.825916 9.566880 8.484555 29 C 10.891349 11.915808 11.783690 10.583931 9.423363 30 C 10.338817 11.457677 11.485941 10.383033 9.139454 31 C 8.975960 10.114212 10.197030 9.142626 7.870454 32 H 9.063821 9.640442 9.325043 8.370876 7.708358 33 H 9.088906 10.145657 10.312556 9.439491 8.297450 34 H 5.211310 6.095687 5.911730 4.755034 3.561304 35 H 6.809754 8.078270 8.404069 7.535916 6.158977 36 H 2.898590 4.227118 5.275386 5.303198 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366017 9.175291 8.797968 7.500602 6.496504 42 H 11.970986 12.987058 12.829924 11.611426 10.470459 43 H 11.047119 12.216796 12.330742 11.277972 10.004054 44 H 6.798469 7.973166 8.294918 7.509383 6.250573 45 H 5.390409 6.443731 6.649983 5.852883 4.671945 46 H 6.402444 7.386110 7.276833 6.131512 4.909843 47 H 6.746934 7.898894 8.071512 7.124721 5.824982 48 H 7.806377 8.904619 8.910024 7.800799 6.525188 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121980 5.021789 5.580477 6.189663 6.263523 33 H 3.351996 4.194580 4.598653 4.333563 3.507812 34 H 3.189624 3.605291 4.991254 5.874880 5.631624 35 H 2.730314 3.991198 4.939918 5.003360 4.067590 36 H 7.256175 8.303597 9.581211 9.978869 9.133369 37 H 8.384168 9.227148 10.589933 11.205987 10.531335 38 H 10.109514 10.735391 12.121998 12.918961 12.413194 39 H 8.161394 8.249983 9.554437 10.666622 10.605893 40 H 5.879444 6.151846 7.507710 8.502114 8.313678 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886995 4.170043 5.143304 5.207926 4.246178 45 H 3.452348 4.429830 5.663977 6.125461 5.460665 46 H 3.366831 3.676051 4.785578 5.527352 5.329239 47 H 4.011765 4.692772 5.618529 5.980023 5.464827 48 H 2.673026 3.128932 3.895742 4.275987 3.952111 31 32 33 34 35 31 C 0.000000 32 H 5.754669 0.000000 33 H 2.928619 4.162217 0.000000 34 H 4.428755 5.345880 5.239436 0.000000 35 H 2.810536 7.018928 4.429368 3.501462 0.000000 36 H 7.772548 9.375898 8.073367 5.288531 5.190381 37 H 9.151108 9.540841 9.183575 5.762773 6.831275 38 H 11.055698 10.494433 10.972968 7.133432 8.952035 39 H 9.437576 8.345528 9.794305 5.009852 8.069907 40 H 7.099974 7.115897 7.731532 2.712302 5.607644 41 H 3.369001 4.895038 4.887756 3.168941 4.475443 42 H 3.388169 6.862458 5.099380 6.928779 6.007670 43 H 2.136782 6.980181 3.773342 6.552503 4.550866 44 H 2.965739 5.171425 2.555158 3.555044 2.462133 45 H 4.145814 4.707919 3.724614 2.418496 3.245465 46 H 4.338523 7.418687 6.388081 2.589283 3.061171 47 H 4.487498 8.573732 6.703960 3.865285 2.511672 48 H 3.169343 7.582934 5.753454 3.682279 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232720 0.000000 38 H 4.673013 2.455232 0.000000 39 H 6.326070 4.959107 4.305838 0.000000 40 H 4.797554 4.301051 4.958457 2.472273 0.000000 41 H 8.236942 8.925515 10.233166 7.430126 5.484233 42 H 11.040169 12.288478 13.994692 11.656081 9.531111 43 H 9.622549 11.154328 13.138538 11.555403 9.225217 44 H 5.559992 6.821407 8.793706 8.038920 5.805982 45 H 4.832780 5.592165 7.307124 6.366943 4.284339 46 H 5.849377 6.832549 8.404444 6.367493 4.052577 47 H 5.452310 6.919750 8.816137 7.554820 5.195239 48 H 6.739020 8.085528 9.890503 8.068978 5.695844 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632896 6.216904 4.706560 0.000000 45 H 4.472452 7.182923 6.133187 1.771101 0.000000 46 H 3.470376 6.488148 6.182156 4.678439 4.366054 47 H 4.829802 6.895936 6.073844 4.789400 4.920579 48 H 3.436562 5.175663 4.688120 4.427220 4.789065 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417298 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393346020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000020 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 911 683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2084 293. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.16D-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 0.000000905 0.000001088 0.000002095 2 9 -0.000000932 0.000000552 0.000001531 3 9 -0.000003198 -0.000000061 -0.000001154 4 8 -0.000000618 -0.000000127 -0.000000486 5 7 0.000000308 -0.000000199 -0.000000359 6 7 0.000000548 -0.000000607 -0.000001195 7 7 0.000000192 -0.000000451 -0.000000945 8 7 0.000000483 0.000000256 0.000000468 9 7 0.000002931 -0.000001286 -0.000002318 10 6 0.000000364 -0.000000407 -0.000001155 11 6 0.000000183 0.000000010 -0.000000080 12 6 0.000000299 0.000000175 0.000000326 13 6 -0.000000515 0.000000108 0.000000253 14 6 -0.000000685 0.000000430 0.000000894 15 6 -0.000001538 0.000000502 0.000000811 16 6 -0.000000217 0.000000055 0.000000889 17 6 0.000001198 0.000000040 0.000001281 18 6 0.000001088 0.000000312 0.000000769 19 6 0.000002574 -0.000000851 -0.000001769 20 6 0.000001513 -0.000000146 0.000000023 21 6 0.000002286 -0.000000212 0.000000208 22 6 0.000002674 -0.000000485 -0.000000427 23 6 0.000002273 -0.000000780 -0.000001230 24 6 0.000001410 -0.000000718 -0.000001311 25 6 0.000001102 -0.000000464 -0.000000774 26 6 -0.000001399 0.000000357 0.000000241 27 6 -0.000001917 -0.000000012 -0.000000517 28 6 -0.000002518 0.000000065 -0.000000588 29 6 -0.000002779 0.000000377 0.000000115 30 6 -0.000002141 0.000000547 0.000000761 31 6 -0.000001437 0.000000580 0.000000868 32 1 0.000000525 -0.000000843 -0.000001996 33 1 0.000000058 0.000000135 0.000000457 34 1 -0.000000160 -0.000000159 -0.000000420 35 1 -0.000000742 0.000000716 0.000001479 36 1 0.000001848 0.000000380 0.000001730 37 1 0.000002588 -0.000000002 0.000000773 38 1 0.000003250 -0.000000490 -0.000000265 39 1 0.000001139 -0.000000895 -0.000001967 40 1 0.000000473 -0.000000397 -0.000000941 41 1 -0.000001858 -0.000000161 -0.000001019 42 1 -0.000003259 0.000000406 0.000000052 43 1 -0.000002217 0.000000754 0.000001290 44 1 0.000000339 0.000000311 0.000000874 45 1 0.000000802 -0.000000035 0.000000200 46 1 -0.000001566 0.000000320 0.000000303 47 1 -0.000001571 0.000000733 0.000001380 48 1 -0.000002084 0.000000578 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000066 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 42 DE= -3.64D-11 DEPred=-1.48D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00183 0.00287 0.00332 0.00350 0.00741 Eigenvalues --- 0.00794 0.00962 0.01251 0.01530 0.01704 Eigenvalues --- 0.01807 0.01826 0.01898 0.02026 0.02047 Eigenvalues --- 0.02120 0.02123 0.02132 0.02144 0.02173 Eigenvalues --- 0.02181 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02272 0.02406 Eigenvalues --- 0.02503 0.02807 0.03102 0.04003 0.04447 Eigenvalues --- 0.04879 0.05083 0.05495 0.05584 0.05623 Eigenvalues --- 0.05653 0.05907 0.06300 0.07020 0.07028 Eigenvalues --- 0.07941 0.08659 0.08812 0.09638 0.12717 Eigenvalues --- 0.14333 0.15516 0.15720 0.15948 0.15972 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16016 Eigenvalues --- 0.16024 0.16041 0.16140 0.16472 0.16700 Eigenvalues --- 0.18753 0.19628 0.21062 0.22027 0.22086 Eigenvalues --- 0.22622 0.22800 0.23290 0.23410 0.23775 Eigenvalues --- 0.24158 0.24405 0.24770 0.24927 0.25023 Eigenvalues --- 0.25070 0.25270 0.25721 0.25991 0.26160 Eigenvalues --- 0.29427 0.29813 0.29946 0.30077 0.32831 Eigenvalues --- 0.33511 0.33773 0.34457 0.34530 0.34576 Eigenvalues --- 0.34593 0.34704 0.34921 0.35230 0.35394 Eigenvalues --- 0.35410 0.35446 0.35494 0.35527 0.35623 Eigenvalues --- 0.35902 0.35955 0.36123 0.36911 0.38423 Eigenvalues --- 0.39379 0.39789 0.41581 0.41927 0.42296 Eigenvalues --- 0.43393 0.44470 0.45169 0.45444 0.45730 Eigenvalues --- 0.46100 0.46676 0.46941 0.47103 0.47356 Eigenvalues --- 0.48052 0.48507 0.49294 0.49829 0.50493 Eigenvalues --- 0.51828 0.53105 0.53575 0.55187 0.58183 Eigenvalues --- 0.62846 0.64210 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.17485070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82922845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 -0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 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0.01465 -0.00000 0.00000 -0.00000 -0.00000 0.01465 D103 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D105 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D106 3.12420 0.00000 0.00000 0.00000 0.00000 3.12420 D107 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00268 -0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D113 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 0.00000 0.00000 -0.00000 -0.00000 0.00384 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.844610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890041 8.121103 6.738575 2 9 0 -1.792115 10.950680 2.998571 3 9 0 2.392195 9.331469 -0.056332 4 8 0 1.183380 8.321444 4.471861 5 7 0 1.088360 11.290904 4.951928 6 7 0 2.381189 11.058507 5.299785 7 7 0 2.201302 12.985564 4.100822 8 7 0 -0.465048 7.306451 6.529160 9 7 0 3.549649 3.957785 12.089571 10 6 0 2.996016 12.106261 4.766349 11 6 0 1.007152 12.431282 4.235557 12 6 0 0.044750 10.326658 5.221220 13 6 0 0.056256 9.133934 4.228856 14 6 0 -1.259294 8.308583 4.411172 15 6 0 -1.275647 7.085632 3.495237 16 6 0 -1.414469 7.886309 5.842489 17 6 0 -2.156192 7.390680 8.102314 18 6 0 -0.862110 7.021183 7.818576 19 6 0 2.797039 4.480321 11.363026 20 6 0 0.073341 6.371377 8.737688 21 6 0 -0.235889 6.211275 10.098180 22 6 0 0.650153 5.591938 10.961430 23 6 0 1.880509 5.116414 10.478676 24 6 0 2.202507 5.273326 9.121864 25 6 0 1.306548 5.893565 8.267300 26 6 0 0.173485 9.633880 2.798816 27 6 0 1.244992 9.243916 1.993885 28 6 0 1.346517 9.726020 0.697729 29 6 0 0.416571 10.596551 0.150055 30 6 0 -0.652916 10.997895 0.943644 31 6 0 -0.751978 10.514491 2.237909 32 1 0 4.063764 12.241351 4.872808 33 1 0 0.067782 12.812407 3.857884 34 1 0 1.017038 7.871449 5.319919 35 1 0 -2.099515 8.960825 4.153465 36 1 0 -2.712612 7.262051 9.019505 37 1 0 -1.176411 6.584217 10.491127 38 1 0 0.401650 5.475923 12.010856 39 1 0 3.152090 4.906133 8.747320 40 1 0 1.553624 6.009404 7.217668 41 1 0 1.993616 8.567767 2.386723 42 1 0 0.530884 10.951943 -0.867343 43 1 0 -1.406556 11.683253 0.573169 44 1 0 -0.909219 10.856112 5.179704 45 1 0 0.184527 9.948822 6.236750 46 1 0 -0.415557 6.444538 3.702513 47 1 0 -2.186790 6.502495 3.646030 48 1 0 -1.233886 7.388920 2.445949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816593 0.000000 3 F 8.691246 5.427958 0.000000 4 O 4.665928 4.235214 4.794364 0.000000 5 N 5.391420 3.496927 5.533719 3.009516 0.000000 6 N 6.203573 4.766936 5.627679 3.100277 1.358830 7 N 7.519473 4.615527 5.538121 4.788304 2.198839 8 N 2.566730 5.244670 7.458770 2.824890 4.558136 9 N 9.350721 12.652324 13.331885 9.092318 10.525137 10 C 7.376775 5.233221 5.596635 4.206805 2.082882 11 C 6.326994 3.399738 5.472431 4.120397 1.349164 12 C 3.972383 2.950194 5.861183 2.424645 1.446171 13 C 4.000647 2.868910 4.884513 1.410532 2.498118 14 C 2.848032 3.043028 5.859886 2.443462 3.833815 15 C 3.767984 3.930904 5.577679 2.920247 5.039325 16 C 1.742243 4.197720 7.167655 2.969307 4.318393 17 C 1.712261 6.233325 9.540335 5.019886 5.971917 18 C 2.547299 6.287949 8.828483 4.132216 5.500229 19 C 8.184358 11.527792 12.413673 8.052718 9.508196 20 C 3.979903 7.575448 9.564206 4.819982 6.289991 21 C 4.688167 8.676880 10.943334 6.174350 7.351202 22 C 6.063180 9.903934 11.764774 7.060385 8.293633 23 C 6.765697 10.172452 11.358473 6.843977 8.324468 24 C 6.302694 9.256569 10.037121 5.652624 7.405466 25 C 4.991020 7.933198 9.070870 4.507230 6.338026 26 C 5.214919 2.374331 3.628498 2.354030 2.866813 27 C 6.393066 3.625805 2.350985 2.644829 3.600655 28 C 7.550893 4.079789 1.348229 4.030325 4.540234 29 C 7.776253 3.621843 2.355019 4.943897 4.898103 30 C 6.845574 2.350049 3.612427 4.794131 4.379982 31 C 5.527713 1.360424 4.068035 3.680437 3.369802 32 H 8.295356 6.282509 5.963052 4.880885 3.124522 33 H 6.249433 2.768333 5.730700 4.668006 2.133890 34 H 4.164153 4.770918 5.738188 0.974355 3.439938 35 H 2.830699 2.321163 6.167271 3.359700 4.028568 36 H 2.443787 7.120740 10.616608 6.081294 6.871988 37 H 4.402294 8.693876 11.468707 6.694634 7.613463 38 H 6.754935 10.770647 12.823593 8.095957 9.171370 39 H 7.132912 9.696898 9.882578 5.815472 7.709039 40 H 4.943173 7.308280 8.040548 3.608610 5.765786 41 H 6.556540 4.514908 2.590488 2.250546 3.849057 42 H 8.807177 4.510168 2.597721 5.987686 5.855732 43 H 7.273367 2.562791 4.511947 5.762754 5.054907 44 H 3.719409 2.354951 6.374947 3.362225 2.057000 45 H 3.611834 3.923855 6.697597 2.600173 2.066123 46 H 4.260470 4.764007 5.508790 2.582881 5.225904 47 H 3.560658 4.512352 6.532817 3.917732 5.946499 48 H 4.658924 3.647348 4.814912 3.288936 5.186352 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867274 6.727449 0.000000 9 N 9.893773 12.130084 7.632138 0.000000 10 C 1.326784 1.359290 6.174516 10.969674 0.000000 11 C 2.214739 1.323395 5.804471 11.830045 2.083976 12 C 2.449637 3.602192 3.330503 10.001055 3.476185 13 C 3.202528 4.410518 2.983764 10.039281 4.214951 14 C 4.648099 5.826336 2.474058 10.050531 5.714558 15 C 5.693204 6.874962 3.148098 10.340672 6.713385 16 C 4.976382 6.489191 1.307345 8.893920 6.198261 17 C 6.472631 8.142629 2.311250 7.761418 7.740195 18 C 5.758757 7.666813 1.378996 6.862174 7.075256 19 C 8.955912 11.199717 6.480315 1.169330 10.085173 20 C 6.254161 8.353215 2.458012 5.398635 7.563231 21 C 7.305433 9.370122 3.740298 4.834683 8.580471 22 C 8.058169 10.204886 4.881419 3.514291 9.290775 23 C 7.898105 10.134270 5.088868 2.592959 9.095768 24 C 6.936031 9.202688 4.239288 3.514645 8.141816 25 C 6.052903 8.273849 2.855859 4.836166 7.328612 26 C 3.627445 4.128080 4.442985 11.398889 4.236806 27 C 3.938611 4.399278 5.219840 11.626586 4.352661 28 C 4.901529 4.789189 6.568232 12.957638 4.994002 29 C 5.531080 4.949870 7.231527 14.015757 5.499357 30 C 5.308995 4.697357 6.697764 13.836777 5.399653 31 C 4.414496 4.277676 5.365509 12.591650 4.793141 32 H 2.100593 2.149089 6.899774 10.998338 1.081513 33 H 3.241465 2.154277 6.142896 12.581272 3.146189 34 H 3.466792 5.389141 1.994509 8.219433 4.707061 35 H 5.078486 5.890527 3.324509 10.951038 6.019454 36 H 7.361807 9.005475 3.354897 7.717473 8.610699 37 H 7.721775 9.655163 4.089602 5.638157 8.981937 38 H 8.951105 11.054505 5.843885 3.495832 10.157509 39 H 7.094469 9.368626 4.874982 3.496864 8.228872 40 H 5.464118 7.668183 2.496280 5.650548 6.727639 41 H 3.852262 4.743227 4.979531 10.854420 4.380452 42 H 6.439600 5.622151 8.306007 15.030396 6.256821 43 H 6.089189 5.211237 7.450951 14.726654 6.094615 44 H 3.298812 3.920955 3.823403 10.733810 4.121237 45 H 2.633368 4.225088 2.736709 9.026189 3.836808 46 H 5.626880 7.056318 2.955549 9.604663 6.695198 47 H 6.660224 7.841707 3.452995 10.520251 7.714842 48 H 5.888890 6.772116 4.155782 11.298423 6.747565 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707894 2.535613 1.563686 0.000000 15 C 5.859626 3.902143 2.551020 1.528010 0.000000 16 C 5.394743 2.910429 2.514639 1.500354 2.483938 17 C 7.096917 4.665278 4.789315 3.907877 4.700380 18 C 6.752876 4.300560 4.265349 3.664090 4.343550 19 C 10.826924 8.914961 8.947871 8.912783 9.234529 20 C 7.606815 5.292505 5.287871 4.924167 5.460149 21 C 8.637360 6.387478 6.563250 6.147204 6.741250 22 C 9.599033 7.465527 7.630597 7.343843 7.853908 23 C 9.656427 7.626106 7.650399 7.540749 7.912494 24 C 8.748783 6.738479 6.591829 6.586916 6.858640 25 C 7.686764 5.524768 5.326561 5.223560 5.555299 26 C 3.253411 2.522807 1.519442 2.531593 3.013064 27 C 3.903968 3.609516 2.533828 3.604105 3.642234 28 C 4.466524 4.745244 3.805811 4.752793 4.655474 29 C 4.517339 5.091936 4.348068 5.118637 5.136185 30 C 3.955644 4.385767 3.843162 4.429881 4.712136 31 C 3.280126 3.093575 2.554026 3.137909 3.689468 32 H 3.128105 4.465413 5.111833 6.634359 7.549070 33 H 1.081809 2.835165 3.697150 4.727757 5.893409 34 H 4.687005 2.642562 1.925458 2.489697 3.033707 35 H 4.658561 2.757439 2.164023 1.094443 2.151365 36 H 7.965159 5.605517 5.841309 4.944097 5.710826 37 H 8.836757 6.577919 6.872886 6.320297 7.014538 38 H 10.449829 8.352015 8.605804 8.278761 8.827245 39 H 9.032421 7.174332 6.919177 7.059685 7.206903 40 H 7.101559 4.990109 4.575784 4.590768 4.797868 41 H 4.395230 3.863438 2.732648 3.840181 3.756809 42 H 5.334310 6.139862 5.431544 6.168858 6.102788 43 H 4.449565 5.054802 4.690725 5.112764 5.449196 44 H 2.654252 1.091834 2.191381 2.683859 4.145868 45 H 3.293037 1.092519 2.170745 2.847408 4.224435 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760128 4.699492 3.506482 2.169711 1.092231 48 H 5.800894 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532489 1.463586 4.229305 0.000000 21 C 4.722891 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537553 4.951861 3.761043 2.450537 2.426243 25 C 4.153874 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211798 5.752967 10.333823 6.776737 27 C 4.871097 7.232942 6.580840 10.624570 7.423148 28 C 6.121775 8.517668 7.930992 11.973718 8.804292 29 C 6.565205 8.951823 8.557131 12.992521 9.576917 30 C 5.853256 8.155881 7.944979 12.764971 9.092813 31 C 4.509904 6.791263 6.584768 11.501065 7.752011 32 H 7.065246 8.523296 7.758346 10.196132 8.081916 33 H 5.513815 7.235770 7.077433 11.541215 8.080804 34 H 2.487072 4.247617 3.239975 7.154530 3.849925 35 H 2.115815 4.249939 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938411 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901198 7.160616 6.328674 9.895793 6.989016 42 H 7.629178 10.017870 9.635170 14.021387 10.651176 43 H 6.494812 8.699205 8.632916 13.637209 9.852183 44 H 3.084524 4.701682 4.655378 9.623956 5.808401 45 H 2.639353 3.937434 3.488365 7.937785 4.366368 46 H 2.766952 4.825271 4.180179 8.535946 5.059383 47 H 2.708478 4.544037 4.408396 9.406369 5.572286 48 H 3.437513 5.731066 5.398015 10.208946 6.506168 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072331 9.121007 9.072027 7.944325 6.721467 27 C 8.778925 9.700910 9.456840 8.215260 7.112270 28 C 10.160016 11.086889 10.825919 9.566883 8.484558 29 C 10.891351 11.915811 11.783693 10.583933 9.423365 30 C 10.338819 11.457679 11.485943 10.383035 9.139455 31 C 8.975961 10.114214 10.197032 9.142627 7.870454 32 H 9.063848 9.640474 9.325078 8.370909 7.708386 33 H 9.088919 10.145673 10.312573 9.439506 8.297462 34 H 5.211313 6.095689 5.911731 4.755036 3.561306 35 H 6.809755 8.078271 8.404069 7.535916 6.158976 36 H 2.898590 4.227119 5.275386 5.303197 4.311869 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366021 9.175296 8.797973 7.500606 6.496507 42 H 11.970989 12.987061 12.829927 11.611428 10.470461 43 H 11.047119 12.216798 12.330744 11.277974 10.004054 44 H 6.798477 7.973175 8.294927 7.509391 6.250580 45 H 5.390422 6.443745 6.649997 5.852896 4.671956 46 H 6.402440 7.386104 7.276827 6.131505 4.909837 47 H 6.746930 7.898889 8.071505 7.124714 5.824976 48 H 7.806375 8.904615 8.910019 7.800794 6.525184 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121974 5.021782 5.580467 6.189651 6.263513 33 H 3.351989 4.194574 4.598645 4.333552 3.507800 34 H 3.189625 3.605292 4.991255 5.874882 5.631625 35 H 2.730312 3.991197 4.939916 5.003357 4.067585 36 H 7.256177 8.303599 9.581212 9.978869 9.133368 37 H 8.384170 9.227151 10.589936 11.205989 10.531336 38 H 10.109517 10.735395 12.122002 12.918964 12.413197 39 H 8.161396 8.249986 9.554440 10.666625 10.605895 40 H 5.879444 6.151848 7.507712 8.502115 8.313678 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170042 5.143302 5.207923 4.246175 45 H 3.452347 4.429829 5.663975 6.125459 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329236 47 H 4.011764 4.692772 5.618528 5.980019 5.464822 48 H 2.673024 3.128932 3.895740 4.275984 3.952107 31 32 33 34 35 31 C 0.000000 32 H 5.754661 0.000000 33 H 2.928608 4.162217 0.000000 34 H 4.428756 5.345885 5.239437 0.000000 35 H 2.810531 7.018925 4.429359 3.501465 0.000000 36 H 7.772548 9.375915 8.073374 5.288534 5.190382 37 H 9.151110 9.540865 9.183587 5.762775 6.831277 38 H 11.055701 10.494466 10.972985 7.133434 8.952036 39 H 9.437577 8.345563 9.794320 5.009853 8.069906 40 H 7.099973 7.115921 7.731541 2.712303 5.607642 41 H 3.369001 4.895033 4.887752 3.168943 4.475443 42 H 3.388169 6.862445 5.099369 6.928781 6.007667 43 H 2.136782 6.980170 3.773330 6.552503 4.550860 44 H 2.965736 5.171424 2.555157 3.555044 2.462130 45 H 4.145811 4.707920 3.724614 2.418497 3.245467 46 H 4.338521 7.418689 6.388076 2.589287 3.061171 47 H 4.487494 8.573732 6.703952 3.865289 2.511672 48 H 3.169339 7.582931 5.753444 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673014 2.455232 0.000000 39 H 6.326070 4.959107 4.305838 0.000000 40 H 4.797553 4.301051 4.958457 2.472273 0.000000 41 H 8.236945 8.925520 10.233171 7.430129 5.484236 42 H 11.040169 12.288479 13.994695 11.656084 9.531112 43 H 9.622547 11.154328 13.138540 11.555404 9.225216 44 H 5.559997 6.821414 8.793716 8.038928 5.805986 45 H 4.832792 5.592177 7.307138 6.366954 4.284349 46 H 5.849375 6.832546 8.404439 6.367486 4.052571 47 H 5.452307 6.919747 8.816132 7.554812 5.195232 48 H 6.739018 8.085527 9.890499 8.068972 5.695839 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216901 4.706557 0.000000 45 H 4.472451 7.182921 6.133184 1.771101 0.000000 46 H 3.470378 6.488146 6.182153 4.678438 4.366058 47 H 4.829804 6.895932 6.073837 4.789398 4.920584 48 H 3.436563 5.175660 4.688115 4.427217 4.789068 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417303 0.0696921 0.0646224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393929566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000016 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2777 2663. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 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 0.000000840 0.000000185 0.000001881 2 9 -0.000000716 0.000000695 0.000001331 3 9 -0.000003078 -0.000000117 -0.000001238 4 8 -0.000000588 -0.000000174 -0.000000631 5 7 0.000000067 0.000000229 -0.000000466 6 7 0.000000720 -0.000000555 -0.000000802 7 7 -0.000000117 -0.000000381 -0.000000681 8 7 0.000000826 -0.000000183 0.000000293 9 7 0.000002937 -0.000001171 -0.000002237 10 6 0.000000576 -0.000000619 -0.000001538 11 6 0.000000344 -0.000000052 -0.000000148 12 6 0.000000174 0.000000112 0.000000335 13 6 -0.000000644 0.000000068 0.000000219 14 6 -0.000000578 0.000000492 0.000000914 15 6 -0.000001538 0.000000481 0.000000895 16 6 -0.000000415 0.000000955 0.000000944 17 6 0.000001337 0.000000775 0.000001333 18 6 0.000000715 -0.000000059 0.000000970 19 6 0.000002669 -0.000001147 -0.000001858 20 6 0.000001494 -0.000000207 0.000000004 21 6 0.000002243 -0.000000193 0.000000239 22 6 0.000002639 -0.000000464 -0.000000410 23 6 0.000002171 -0.000000642 -0.000001139 24 6 0.000001532 -0.000000722 -0.000001345 25 6 0.000001143 -0.000000462 -0.000000792 26 6 -0.000001436 0.000000268 0.000000032 27 6 -0.000001893 0.000000028 -0.000000442 28 6 -0.000002612 0.000000112 -0.000000516 29 6 -0.000002792 0.000000419 0.000000098 30 6 -0.000002161 0.000000519 0.000000889 31 6 -0.000001714 0.000000493 0.000000816 32 1 0.000000542 -0.000000840 -0.000001970 33 1 0.000000136 0.000000114 0.000000542 34 1 -0.000000325 -0.000000138 -0.000000443 35 1 -0.000000656 0.000000621 0.000001537 36 1 0.000001931 0.000000498 0.000001727 37 1 0.000002608 -0.000000002 0.000000760 38 1 0.000003251 -0.000000482 -0.000000270 39 1 0.000001142 -0.000000897 -0.000001979 40 1 0.000000481 -0.000000408 -0.000000972 41 1 -0.000001837 -0.000000188 -0.000000986 42 1 -0.000003257 0.000000411 0.000000045 43 1 -0.000002198 0.000000755 0.000001270 44 1 0.000000420 0.000000300 0.000000950 45 1 0.000000807 -0.000000063 0.000000241 46 1 -0.000001520 0.000000285 0.000000321 47 1 -0.000001578 0.000000735 0.000001395 48 1 -0.000002094 0.000000616 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000073 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 43 DE= -1.50D-11 DEPred=-9.84D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00182 0.00289 0.00332 0.00349 0.00740 Eigenvalues --- 0.00793 0.00963 0.01250 0.01533 0.01708 Eigenvalues --- 0.01808 0.01826 0.01898 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02143 0.02173 Eigenvalues --- 0.02182 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02272 0.02410 Eigenvalues --- 0.02503 0.02842 0.03159 0.04005 0.04445 Eigenvalues --- 0.04876 0.05079 0.05500 0.05584 0.05623 Eigenvalues --- 0.05649 0.05911 0.06327 0.07003 0.07026 Eigenvalues --- 0.07946 0.08661 0.08777 0.09634 0.12731 Eigenvalues --- 0.14312 0.15521 0.15734 0.15949 0.15973 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16024 0.16041 0.16142 0.16478 0.16717 Eigenvalues --- 0.18770 0.19639 0.21078 0.22027 0.22065 Eigenvalues --- 0.22591 0.22799 0.23269 0.23403 0.23774 Eigenvalues --- 0.24168 0.24441 0.24778 0.24916 0.25021 Eigenvalues --- 0.25072 0.25275 0.25725 0.26002 0.26155 Eigenvalues --- 0.29505 0.29897 0.29965 0.30081 0.32840 Eigenvalues --- 0.33490 0.33804 0.34457 0.34529 0.34573 Eigenvalues --- 0.34591 0.34709 0.34924 0.35231 0.35394 Eigenvalues --- 0.35411 0.35448 0.35495 0.35528 0.35603 Eigenvalues --- 0.35902 0.35954 0.36119 0.36917 0.38372 Eigenvalues --- 0.39414 0.39810 0.41589 0.41919 0.42296 Eigenvalues --- 0.43387 0.44473 0.45171 0.45401 0.45742 Eigenvalues --- 0.46118 0.46676 0.46939 0.47067 0.47359 Eigenvalues --- 0.48055 0.48524 0.49322 0.49832 0.50250 Eigenvalues --- 0.51834 0.53113 0.53578 0.55193 0.58210 Eigenvalues --- 0.62983 0.64330 1.22473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.38983042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82320191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20971 -0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 -0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 0.00000 0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 -0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 -0.00000 0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 -0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A44 2.24937 -0.00000 0.00000 -0.00000 -0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A52 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A59 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A60 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A61 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A71 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 0.00000 0.00000 -0.00000 -0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 0.00000 0.00000 -0.00000 -0.00000 2.06178 A76 2.10128 -0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 0.00000 0.00000 -0.00000 -0.00000 2.12012 A78 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 -0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D2 3.13698 0.00000 0.00000 0.00000 0.00000 3.13699 D3 0.00467 -0.00000 0.00000 -0.00001 -0.00001 0.00466 D4 -3.12171 -0.00000 0.00000 -0.00000 -0.00000 -3.12171 D5 1.23517 -0.00000 0.00000 -0.00000 -0.00000 1.23517 D6 -0.86150 0.00000 0.00000 0.00000 0.00000 -0.86150 D7 -2.95682 0.00000 0.00000 0.00000 0.00000 -2.95681 D8 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D9 3.04158 -0.00000 0.00000 -0.00000 -0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 0.00000 0.00000 -0.01250 D11 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D12 -3.03461 -0.00000 0.00000 -0.00000 -0.00000 -3.03461 D13 0.12505 0.00000 0.00000 0.00000 0.00000 0.12505 D14 -1.34124 0.00000 0.00000 0.00000 0.00000 -1.34124 D15 2.80522 -0.00000 0.00000 0.00000 0.00000 2.80523 D16 0.76722 0.00000 0.00000 0.00000 0.00000 0.76723 D17 1.66816 0.00000 0.00000 0.00000 0.00000 1.66816 D18 -0.46856 -0.00000 0.00000 0.00000 0.00000 -0.46856 D19 -2.50656 0.00000 0.00000 0.00000 0.00000 -2.50656 D20 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D22 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D23 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D24 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D25 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D26 -0.00516 -0.00000 0.00000 -0.00001 -0.00001 -0.00517 D27 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D28 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D29 -3.13968 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00584 D104 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D105 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D106 3.12420 -0.00000 0.00000 0.00000 0.00000 3.12420 D107 -3.10986 0.00000 0.00000 0.00000 0.00000 -3.10986 D108 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D115 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D118 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 -0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.600094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890042 8.121098 6.738570 2 9 0 -1.792112 10.950685 2.998571 3 9 0 2.392194 9.331468 -0.056335 4 8 0 1.183379 8.321439 4.471857 5 7 0 1.088360 11.290900 4.951933 6 7 0 2.381189 11.058501 5.299787 7 7 0 2.201300 12.985564 4.100836 8 7 0 -0.465050 7.306448 6.529156 9 7 0 3.549652 3.957795 12.089573 10 6 0 2.996015 12.106257 4.766355 11 6 0 1.007151 12.431282 4.235569 12 6 0 0.044749 10.326653 5.221221 13 6 0 0.056255 9.133931 4.228853 14 6 0 -1.259295 8.308580 4.411169 15 6 0 -1.275648 7.085629 3.495234 16 6 0 -1.414470 7.886307 5.842485 17 6 0 -2.156191 7.390684 8.102313 18 6 0 -0.862111 7.021183 7.818574 19 6 0 2.797041 4.480327 11.363026 20 6 0 0.073342 6.371379 8.737687 21 6 0 -0.235886 6.211282 10.098180 22 6 0 0.650156 5.591947 10.961430 23 6 0 1.880510 5.116419 10.478675 24 6 0 2.202507 5.273326 9.121862 25 6 0 1.306547 5.893563 8.267298 26 6 0 0.173485 9.633880 2.798814 27 6 0 1.244991 9.243914 1.993882 28 6 0 1.346516 9.726020 0.697727 29 6 0 0.416572 10.596553 0.150054 30 6 0 -0.652914 10.997899 0.943644 31 6 0 -0.751977 10.514493 2.237908 32 1 0 4.063764 12.241346 4.872814 33 1 0 0.067780 12.812410 3.857901 34 1 0 1.017035 7.871443 5.319914 35 1 0 -2.099516 8.960822 4.153461 36 1 0 -2.712610 7.262060 9.019505 37 1 0 -1.176407 6.584226 10.491127 38 1 0 0.401654 5.475935 12.010856 39 1 0 3.152088 4.906130 8.747318 40 1 0 1.553622 6.009399 7.217665 41 1 0 1.993613 8.567763 2.386720 42 1 0 0.530885 10.951947 -0.867343 43 1 0 -1.406552 11.683259 0.573170 44 1 0 -0.909219 10.856107 5.179708 45 1 0 0.184526 9.948812 6.236749 46 1 0 -0.415558 6.444534 3.702512 47 1 0 -2.186791 6.502492 3.646026 48 1 0 -1.233885 7.388916 2.445946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816597 0.000000 3 F 8.691246 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391419 3.496925 5.533725 3.009518 0.000000 6 N 6.203572 4.766934 5.627683 3.100278 1.358830 7 N 7.519471 4.615524 5.538135 4.788307 2.198838 8 N 2.566729 5.244673 7.458770 2.824890 4.558133 9 N 9.350721 12.652323 13.331885 9.092318 10.525127 10 C 7.376774 5.233218 5.596641 4.206807 2.082882 11 C 6.326991 3.399736 5.472443 4.120400 1.349164 12 C 3.972382 2.950195 5.861185 2.424645 1.446171 13 C 4.000647 2.868911 4.884513 1.410532 2.498120 14 C 2.848032 3.043032 5.859886 2.443461 3.833816 15 C 3.767983 3.930912 5.577678 2.920245 5.039326 16 C 1.742242 4.197723 7.167654 2.969307 4.318390 17 C 1.712260 6.233325 9.540334 5.019885 5.971908 18 C 2.547298 6.287950 8.828483 4.132216 5.500222 19 C 8.184358 11.527791 12.413673 8.052718 9.508186 20 C 3.979903 7.575448 9.564205 4.819982 6.289983 21 C 4.688168 8.676878 10.943333 6.174349 7.351190 22 C 6.063181 9.903932 11.764773 7.060384 8.293621 23 C 6.765697 10.172451 11.358473 6.843977 8.324458 24 C 6.302693 9.256569 10.037121 5.652625 7.405459 25 C 4.991020 7.933199 9.070871 4.507231 6.338020 26 C 5.214920 2.374331 3.628498 2.354030 2.866816 27 C 6.393065 3.625805 2.350985 2.644828 3.600660 28 C 7.550893 4.079789 1.348229 4.030325 4.540239 29 C 7.776254 3.621842 2.355020 4.943897 4.898108 30 C 6.845575 2.350048 3.612427 4.794131 4.379985 31 C 5.527714 1.360423 4.068035 3.680437 3.369805 32 H 8.295355 6.282506 5.963057 4.880887 3.124522 33 H 6.249430 2.768333 5.730715 4.668010 2.133889 34 H 4.164153 4.770919 5.738187 0.974355 3.439939 35 H 2.830699 2.321168 6.167270 3.359699 4.028569 36 H 2.443787 7.120738 10.616607 6.081292 6.871976 37 H 4.402295 8.693874 11.468706 6.694633 7.613450 38 H 6.754936 10.770645 12.823591 8.095956 9.171357 39 H 7.132912 9.696899 9.882579 5.815473 7.709034 40 H 4.943173 7.308283 8.040549 3.608611 5.765784 41 H 6.556539 4.514908 2.590488 2.250545 3.849062 42 H 8.807177 4.510168 2.597721 5.987685 5.855736 43 H 7.273369 2.562790 4.511947 5.762754 5.054909 44 H 3.719407 2.354953 6.374951 3.362225 2.057000 45 H 3.611833 3.923856 6.697598 2.600172 2.066123 46 H 4.260468 4.764013 5.508792 2.582879 5.225905 47 H 3.560657 4.512359 6.532816 3.917730 5.946500 48 H 4.658924 3.647356 4.814911 3.288933 5.186355 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867270 6.727446 0.000000 9 N 9.893762 12.130070 7.632139 0.000000 10 C 1.326784 1.359290 6.174513 10.969661 0.000000 11 C 2.214739 1.323395 5.804468 11.830033 2.083976 12 C 2.449637 3.602192 3.330500 10.001047 3.476186 13 C 3.202528 4.410520 2.983764 10.039279 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874966 3.148097 10.340673 6.713387 16 C 4.976380 6.489189 1.307346 8.893920 6.198259 17 C 6.472622 8.142618 2.311250 7.761419 7.740186 18 C 5.758751 7.666805 1.378996 6.862174 7.075249 19 C 8.955901 11.199704 6.480315 1.169331 10.085161 20 C 6.254152 8.353206 2.458013 5.398635 7.563222 21 C 7.305421 9.370107 3.740298 4.834682 8.580459 22 C 8.058157 10.204871 4.881419 3.514290 9.290762 23 C 7.898094 10.134258 5.088868 2.592959 9.095757 24 C 6.936024 9.202680 4.239288 3.514645 8.141808 25 C 6.052896 8.273843 2.855859 4.836166 7.328606 26 C 3.627447 4.128085 4.442986 11.398888 4.236809 27 C 3.938614 4.399288 5.219840 11.626586 4.352666 28 C 4.901532 4.789201 6.568232 12.957638 4.994008 29 C 5.531082 4.949880 7.231528 14.015756 5.499360 30 C 5.308996 4.697363 6.697765 13.836776 5.399654 31 C 4.414497 4.277680 5.365510 12.591649 4.793142 32 H 2.100593 2.149089 6.899771 10.998324 1.081513 33 H 3.241465 2.154277 6.142893 12.581259 3.146189 34 H 3.466793 5.389144 1.994508 8.219433 4.707063 35 H 5.078487 5.890530 3.324509 10.951039 6.019455 36 H 7.361796 9.005460 3.354897 7.717474 8.610687 37 H 7.721763 9.655146 4.089602 5.638156 8.981923 38 H 8.951092 11.054487 5.843885 3.495831 10.157494 39 H 7.094464 9.368620 4.874982 3.496865 8.228867 40 H 5.464115 7.668181 2.496280 5.650549 6.727637 41 H 3.852265 4.743237 4.979530 10.854420 4.380458 42 H 6.439602 5.622161 8.306007 15.030396 6.256825 43 H 6.089189 5.211241 7.450952 14.726653 6.094615 44 H 3.298813 3.920955 3.823399 10.733801 4.121237 45 H 2.633369 4.225088 2.736703 9.026179 3.836808 46 H 5.626879 7.056322 2.955548 9.604664 6.695200 47 H 6.660224 7.841711 3.452995 10.520254 7.714843 48 H 5.888890 6.772122 4.155781 11.298423 6.747567 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431730 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859631 3.902142 2.551020 1.528009 0.000000 16 C 5.394741 2.910426 2.514639 1.500354 2.483938 17 C 7.096906 4.665269 4.789313 3.907877 4.700382 18 C 6.752869 4.300554 4.265348 3.664090 4.343551 19 C 10.826912 8.914954 8.947869 8.912783 9.234530 20 C 7.606806 5.292498 5.287870 4.924168 5.460150 21 C 8.637346 6.387469 6.563248 6.147204 6.741252 22 C 9.599019 7.465518 7.630594 7.343843 7.853909 23 C 9.656415 7.626098 7.650398 7.540749 7.912494 24 C 8.748775 6.738474 6.591829 6.586916 6.858640 25 C 7.686758 5.524762 5.326561 5.223560 5.555299 26 C 3.253417 2.522809 1.519442 2.531593 3.013066 27 C 3.903978 3.609518 2.533828 3.604105 3.642234 28 C 4.466535 4.745246 3.805811 4.752792 4.655476 29 C 4.517349 5.091938 4.348068 5.118637 5.136188 30 C 3.955651 4.385770 3.843162 4.429883 4.712140 31 C 3.280132 3.093577 2.554027 3.137911 3.689473 32 H 3.128105 4.465414 5.111834 6.634359 7.549070 33 H 1.081809 2.835165 3.697154 4.727761 5.893416 34 H 4.687007 2.642562 1.925457 2.489695 3.033703 35 H 4.658563 2.757440 2.164023 1.094442 2.151365 36 H 7.965144 5.605508 5.841306 4.944097 5.710828 37 H 8.836741 6.577909 6.872883 6.320297 7.014540 38 H 10.449812 8.352005 8.605801 8.278761 8.827247 39 H 9.032416 7.174328 6.919177 7.059685 7.206903 40 H 7.101557 4.990107 4.575785 4.590768 4.797867 41 H 4.395239 3.863439 2.732647 3.840180 3.756806 42 H 5.334320 6.139865 5.431544 6.168859 6.102791 43 H 4.449570 5.054804 4.690725 5.112767 5.449202 44 H 2.654252 1.091834 2.191382 2.683859 4.145869 45 H 3.293037 1.092519 2.170745 2.847407 4.224433 46 H 6.176520 4.193948 2.780737 2.165352 1.092575 47 H 6.760131 4.699491 3.506481 2.169711 1.092231 48 H 5.800901 4.238792 2.808611 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605826 5.692845 0.000000 20 C 3.590373 2.532489 1.463586 4.229305 0.000000 21 C 4.722891 3.010323 2.498940 3.714120 1.404348 22 C 5.977488 4.391537 3.769246 2.450733 2.425956 23 C 6.326407 5.207143 4.269219 1.423628 2.805677 24 C 5.537554 4.951862 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485147 3.715150 1.403698 26 C 3.852213 6.211796 5.752967 10.333822 6.776736 27 C 4.871096 7.232940 6.580839 10.624570 7.423148 28 C 6.121775 8.517666 7.930992 11.973718 8.804291 29 C 6.565206 8.951822 8.557131 12.992521 9.576917 30 C 5.853257 8.155880 7.944979 12.764970 9.092813 31 C 4.509905 6.791262 6.584769 11.501064 7.752011 32 H 7.065245 8.523287 7.758340 10.196119 8.081907 33 H 5.513813 7.235758 7.077425 11.541203 8.080794 34 H 2.487070 4.247615 3.239974 7.154530 3.849925 35 H 2.115815 4.249938 4.327404 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601998 2.938411 37 H 4.833421 2.704956 2.726216 4.579835 2.163730 38 H 6.867096 5.048322 4.643288 2.673723 3.409289 39 H 6.178427 5.896344 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328674 9.895792 6.989015 42 H 7.629178 10.017869 9.635170 14.021386 10.651176 43 H 6.494813 8.699204 8.632917 13.637208 9.852183 44 H 3.084520 4.701671 4.655370 9.623947 5.808393 45 H 2.639349 3.937424 3.488357 7.937775 4.366358 46 H 2.766951 4.825272 4.180179 8.535946 5.059384 47 H 2.708478 4.544041 4.408398 9.406371 5.572289 48 H 3.437512 5.731068 5.398016 10.208946 6.506169 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072329 9.121006 9.072026 7.944325 6.721467 27 C 8.778923 9.700908 9.456840 8.215261 7.112271 28 C 10.160014 11.086888 10.825919 9.566883 8.484558 29 C 10.891350 11.915809 11.783692 10.583934 9.423366 30 C 10.338817 11.457677 11.485942 10.383035 9.139455 31 C 8.975959 10.114212 10.197031 9.142627 7.870455 32 H 9.063835 9.640460 9.325066 8.370901 7.708379 33 H 9.088905 10.145659 10.312562 9.439499 8.297456 34 H 5.211312 6.095688 5.911732 4.755036 3.561306 35 H 6.809755 8.078271 8.404069 7.535916 6.158977 36 H 2.898591 4.227120 5.275387 5.303198 4.311869 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366020 9.175294 8.797972 7.500606 6.496508 42 H 11.970987 12.987060 12.829926 11.611429 10.470462 43 H 11.047118 12.216796 12.330743 11.277974 10.004054 44 H 6.798466 7.973164 8.294918 7.509385 6.250574 45 H 5.390410 6.443734 6.649987 5.852888 4.671949 46 H 6.402441 7.386105 7.276827 6.131505 4.909836 47 H 6.746934 7.898892 8.071507 7.124715 5.824977 48 H 7.806376 8.904616 8.910019 7.800793 6.525184 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121976 5.021786 5.580471 6.189654 6.263513 33 H 3.351998 4.194586 4.598659 4.333567 3.507812 34 H 3.189624 3.605291 4.991255 5.874881 5.631624 35 H 2.730312 3.991196 4.939915 5.003357 4.067587 36 H 7.256175 8.303597 9.581210 9.978867 9.133366 37 H 8.384168 9.227149 10.589934 11.205987 10.531334 38 H 10.109515 10.735393 12.122000 12.918962 12.413194 39 H 8.161397 8.249987 9.554441 10.666626 10.605896 40 H 5.879446 6.151850 7.507713 8.502117 8.313680 41 H 2.149254 1.082561 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886996 4.170045 5.143306 5.207927 4.246179 45 H 3.452348 4.429830 5.663976 6.125461 5.460664 46 H 3.366833 3.676053 4.785581 5.527355 5.329242 47 H 4.011765 4.692771 5.618528 5.980022 5.464826 48 H 2.673026 3.128930 3.895740 4.275987 3.952112 31 32 33 34 35 31 C 0.000000 32 H 5.754661 0.000000 33 H 2.928618 4.162217 0.000000 34 H 4.428755 5.345887 5.239439 0.000000 35 H 2.810533 7.018926 4.429363 3.501463 0.000000 36 H 7.772545 9.375904 8.073358 5.288532 5.190382 37 H 9.151107 9.540851 9.183571 5.762774 6.831277 38 H 11.055698 10.494450 10.972968 7.133433 8.952036 39 H 9.437578 8.345557 9.794316 5.009854 8.069906 40 H 7.099975 7.115919 7.731540 2.712305 5.607643 41 H 3.369001 4.895038 4.887763 3.168942 4.475441 42 H 3.388169 6.862448 5.099384 6.928780 6.007667 43 H 2.136782 6.980170 3.773340 6.552503 4.550863 44 H 2.965740 5.171425 2.555156 3.555043 2.462132 45 H 4.145813 4.707920 3.724613 2.418496 3.245468 46 H 4.338526 7.418690 6.388083 2.589282 3.061171 47 H 4.487498 8.573733 6.703957 3.865285 2.511671 48 H 3.169345 7.582932 5.753454 3.682277 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673015 2.455232 0.000000 39 H 6.326071 4.959107 4.305838 0.000000 40 H 4.797553 4.301051 4.958457 2.472273 0.000000 41 H 8.236943 8.925518 10.233169 7.430130 5.484237 42 H 11.040167 12.288478 13.994693 11.656085 9.531114 43 H 9.622545 11.154326 13.138538 11.555405 9.225218 44 H 5.559985 6.821402 8.793704 8.038923 5.805983 45 H 4.832780 5.592165 7.307126 6.366948 4.284343 46 H 5.849377 6.832547 8.404440 6.367485 4.052569 47 H 5.452312 6.919752 8.816136 7.554812 5.195232 48 H 6.739021 8.085529 9.890501 8.068971 5.695838 41 42 43 44 45 41 H 0.000000 42 H 4.291018 0.000000 43 H 4.955442 2.522609 0.000000 44 H 4.632897 6.216906 4.706561 0.000000 45 H 4.472451 7.182923 6.133186 1.771101 0.000000 46 H 3.470377 6.488151 6.182159 4.678438 4.366054 47 H 4.829801 6.895935 6.073843 4.789398 4.920581 48 H 3.436559 5.175663 4.688122 4.427220 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417301 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8392974133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000009 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2377 1655. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 0.000000596 0.000000996 0.000001946 2 9 -0.000001088 0.000000672 0.000001606 3 9 -0.000003249 -0.000000042 -0.000001126 4 8 -0.000000698 -0.000000114 -0.000000441 5 7 0.000000474 -0.000000492 -0.000000061 6 7 0.000000338 -0.000000384 -0.000001281 7 7 0.000000585 -0.000000262 -0.000000914 8 7 0.000000089 0.000000317 0.000000427 9 7 0.000002945 -0.000001278 -0.000002292 10 6 0.000000277 -0.000000538 -0.000001217 11 6 0.000000112 -0.000000103 -0.000000082 12 6 0.000000371 0.000000110 0.000000339 13 6 -0.000000611 0.000000210 0.000000186 14 6 -0.000000731 0.000000412 0.000000974 15 6 -0.000001510 0.000000542 0.000000861 16 6 0.000000394 -0.000000040 0.000001169 17 6 0.000001340 0.000000115 0.000001477 18 6 0.000001323 0.000000265 0.000000303 19 6 0.000002616 -0.000000903 -0.000001751 20 6 0.000001482 -0.000000152 -0.000000016 21 6 0.000002272 -0.000000189 0.000000131 22 6 0.000002639 -0.000000481 -0.000000374 23 6 0.000002269 -0.000000777 -0.000001200 24 6 0.000001406 -0.000000686 -0.000001413 25 6 0.000001041 -0.000000424 -0.000000796 26 6 -0.000001255 0.000000166 0.000000307 27 6 -0.000001964 0.000000053 -0.000000558 28 6 -0.000002573 0.000000087 -0.000000545 29 6 -0.000002681 0.000000317 0.000000126 30 6 -0.000002133 0.000000597 0.000000630 31 6 -0.000001310 0.000000451 0.000000815 32 1 0.000000482 -0.000000827 -0.000002008 33 1 -0.000000103 0.000000231 0.000000393 34 1 -0.000000164 -0.000000151 -0.000000474 35 1 -0.000000725 0.000000695 0.000001478 36 1 0.000001798 0.000000417 0.000001812 37 1 0.000002571 0.000000003 0.000000777 38 1 0.000003252 -0.000000491 -0.000000249 39 1 0.000001144 -0.000000898 -0.000001961 40 1 0.000000460 -0.000000412 -0.000000859 41 1 -0.000001869 -0.000000147 -0.000001012 42 1 -0.000003267 0.000000408 0.000000064 43 1 -0.000002234 0.000000770 0.000001285 44 1 0.000000341 0.000000328 0.000000892 45 1 0.000000796 0.000000016 0.000000116 46 1 -0.000001593 0.000000327 0.000000291 47 1 -0.000001565 0.000000723 0.000001370 48 1 -0.000002091 0.000000566 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000063 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 44 DE= 2.32D-11 DEPred=-6.60D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00186 0.00285 0.00331 0.00354 0.00740 Eigenvalues --- 0.00793 0.00964 0.01255 0.01532 0.01707 Eigenvalues --- 0.01812 0.01827 0.01898 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02143 0.02173 Eigenvalues --- 0.02181 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02273 0.02411 Eigenvalues --- 0.02505 0.02847 0.03141 0.04035 0.04451 Eigenvalues --- 0.04878 0.05070 0.05496 0.05584 0.05623 Eigenvalues --- 0.05655 0.05909 0.06317 0.07010 0.07036 Eigenvalues --- 0.07951 0.08656 0.08807 0.09628 0.12742 Eigenvalues --- 0.14334 0.15511 0.15718 0.15947 0.15973 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16024 0.16041 0.16142 0.16482 0.16710 Eigenvalues --- 0.18769 0.19645 0.21062 0.22026 0.22091 Eigenvalues --- 0.22604 0.22799 0.23294 0.23414 0.23777 Eigenvalues --- 0.24172 0.24397 0.24786 0.24922 0.25021 Eigenvalues --- 0.25073 0.25300 0.25698 0.25972 0.26156 Eigenvalues --- 0.29434 0.29823 0.29948 0.30093 0.32849 Eigenvalues --- 0.33528 0.33771 0.34456 0.34530 0.34575 Eigenvalues --- 0.34607 0.34702 0.34914 0.35231 0.35394 Eigenvalues --- 0.35414 0.35446 0.35494 0.35527 0.35598 Eigenvalues --- 0.35934 0.35954 0.36117 0.36952 0.38446 Eigenvalues --- 0.39446 0.39775 0.41602 0.41922 0.42299 Eigenvalues --- 0.43391 0.44475 0.45169 0.45414 0.45738 Eigenvalues --- 0.46109 0.46677 0.46944 0.47107 0.47359 Eigenvalues --- 0.48056 0.48492 0.49298 0.49789 0.50343 Eigenvalues --- 0.51843 0.53115 0.53582 0.55188 0.58221 Eigenvalues --- 0.62826 0.64595 1.22496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.99094774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85632227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47053 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 -0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.040791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890044 8.121097 6.738572 2 9 0 -1.792116 10.950681 2.998570 3 9 0 2.392195 9.331470 -0.056332 4 8 0 1.183378 8.321443 4.471860 5 7 0 1.088361 11.290901 4.951932 6 7 0 2.381188 11.058502 5.299791 7 7 0 2.201307 12.985560 4.100829 8 7 0 -0.465049 7.306450 6.529158 9 7 0 3.549653 3.957794 12.089572 10 6 0 2.996018 12.106255 4.766357 11 6 0 1.007157 12.431280 4.235560 12 6 0 0.044748 10.326657 5.221220 13 6 0 0.056254 9.133933 4.228855 14 6 0 -1.259296 8.308582 4.411171 15 6 0 -1.275649 7.085632 3.495235 16 6 0 -1.414471 7.886307 5.842487 17 6 0 -2.156193 7.390677 8.102312 18 6 0 -0.862111 7.021181 7.818574 19 6 0 2.797042 4.480328 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235887 6.211280 10.098179 22 6 0 0.650156 5.591945 10.961430 23 6 0 1.880511 5.116419 10.478675 24 6 0 2.202508 5.273328 9.121862 25 6 0 1.306547 5.893564 8.267298 26 6 0 0.173484 9.633880 2.798816 27 6 0 1.244991 9.243916 1.993885 28 6 0 1.346517 9.726021 0.697729 29 6 0 0.416571 10.596552 0.150055 30 6 0 -0.652916 10.997896 0.943644 31 6 0 -0.751979 10.514491 2.237908 32 1 0 4.063766 12.241343 4.872819 33 1 0 0.067787 12.812407 3.857886 34 1 0 1.017035 7.871448 5.319918 35 1 0 -2.099517 8.960825 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176408 6.584223 10.491126 38 1 0 0.401654 5.475932 12.010856 39 1 0 3.152090 4.906133 8.747319 40 1 0 1.553623 6.009400 7.217665 41 1 0 1.993615 8.567767 2.386723 42 1 0 0.530885 10.951945 -0.867342 43 1 0 -1.406555 11.683255 0.573168 44 1 0 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6.233327 9.540335 5.019884 5.971916 18 C 2.547298 6.287950 8.828481 4.132214 5.500226 19 C 8.184358 11.527790 12.413670 8.052716 9.508187 20 C 3.979903 7.575448 9.564203 4.819980 6.289985 21 C 4.688167 8.676878 10.943331 6.174347 7.351194 22 C 6.063180 9.903932 11.764770 7.060382 8.293624 23 C 6.765696 10.172451 11.358470 6.843975 8.324459 24 C 6.302693 9.256569 10.037118 5.652623 7.405460 25 C 4.991020 7.933199 9.070868 4.507229 6.338021 26 C 5.214920 2.374331 3.628498 2.354030 2.866815 27 C 6.393066 3.625805 2.350985 2.644828 3.600656 28 C 7.550894 4.079789 1.348229 4.030325 4.540235 29 C 7.776255 3.621843 2.355019 4.943897 4.898105 30 C 6.845576 2.350049 3.612427 4.794131 4.379985 31 C 5.527715 1.360424 4.068035 3.680436 3.369805 32 H 8.295356 6.282513 5.963056 4.880883 3.124522 33 H 6.249440 2.768336 5.730697 4.668004 2.133889 34 H 4.164153 4.770918 5.738187 0.974355 3.439936 35 H 2.830699 2.321164 6.167271 3.359700 4.028569 36 H 2.443787 7.120742 10.616608 6.081292 6.871987 37 H 4.402294 8.693874 11.468704 6.694631 7.613453 38 H 6.754935 10.770645 12.823589 8.095954 9.171360 39 H 7.132912 9.696898 9.882576 5.815471 7.709034 40 H 4.943173 7.308282 8.040546 3.608610 5.765784 41 H 6.556540 4.514908 2.590488 2.250546 3.849057 42 H 8.807178 4.510168 2.597721 5.987685 5.855734 43 H 7.273370 2.562791 4.511947 5.762754 5.054910 44 H 3.719415 2.354950 6.374946 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260468 4.764007 5.508789 2.582880 5.225903 47 H 3.560655 4.512353 6.532817 3.917732 5.946499 48 H 4.658923 3.647348 4.814912 3.288936 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867268 6.727445 0.000000 9 N 9.893759 12.130070 7.632138 0.000000 10 C 1.326784 1.359290 6.174510 10.969658 0.000000 11 C 2.214739 1.323395 5.804469 11.830035 2.083976 12 C 2.449637 3.602192 3.330502 10.001051 3.476185 13 C 3.202528 4.410518 2.983763 10.039279 4.214952 14 C 4.648099 5.826337 2.474058 10.050532 5.714558 15 C 5.693204 6.874963 3.148098 10.340674 6.713385 16 C 4.976380 6.489191 1.307345 8.893920 6.198260 17 C 6.472626 8.142628 2.311250 7.761418 7.740191 18 C 5.758750 7.666809 1.378996 6.862173 7.075250 19 C 8.955898 11.199704 6.480315 1.169330 10.085157 20 C 6.254151 8.353208 2.458012 5.398635 7.563221 21 C 7.305420 9.370111 3.740298 4.834682 8.580459 22 C 8.058155 10.204874 4.881419 3.514290 9.290761 23 C 7.898092 10.134259 5.088868 2.592959 9.095754 24 C 6.936021 9.202679 4.239288 3.514645 8.141804 25 C 6.052894 8.273842 2.855860 4.836166 7.328603 26 C 3.627448 4.128082 4.442984 11.398887 4.236809 27 C 3.938614 4.399279 5.219838 11.626584 4.352663 28 C 4.901533 4.789191 6.568230 12.957636 4.994006 29 C 5.531084 4.949874 7.231526 14.015754 5.499362 30 C 5.309000 4.697363 6.697763 13.836775 5.399658 31 C 4.414500 4.277681 5.365508 12.591648 4.793145 32 H 2.100593 2.149089 6.899768 10.998318 1.081513 33 H 3.241465 2.154277 6.142895 12.581264 3.146189 34 H 3.466789 5.389138 1.994507 8.219431 4.707057 35 H 5.078487 5.890530 3.324509 10.951038 6.019455 36 H 7.361802 9.005474 3.354897 7.717472 8.610695 37 H 7.721762 9.655152 4.089601 5.638157 8.981924 38 H 8.951091 11.054491 5.843884 3.495831 10.157493 39 H 7.094461 9.368617 4.874983 3.496864 8.228862 40 H 5.464113 7.668178 2.496281 5.650548 6.727633 41 H 3.852264 4.743225 4.979529 10.854417 4.380452 42 H 6.439605 5.622155 8.306006 15.030394 6.256826 43 H 6.089193 5.211243 7.450950 14.726652 6.094621 44 H 3.298812 3.920956 3.823404 10.733807 4.121237 45 H 2.633368 4.225088 2.736706 9.026185 3.836807 46 H 5.626878 7.056317 2.955550 9.604666 6.695197 47 H 6.660224 7.841708 3.452997 10.520255 7.714842 48 H 5.888891 6.772117 4.155783 11.298425 6.747567 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535614 1.563686 0.000000 15 C 5.859627 3.902143 2.551020 1.528009 0.000000 16 C 5.394744 2.910429 2.514639 1.500354 2.483938 17 C 7.096917 4.665277 4.789314 3.907876 4.700380 18 C 6.752874 4.300559 4.265348 3.664089 4.343550 19 C 10.826915 8.914957 8.947869 8.912783 9.234531 20 C 7.606810 5.292503 5.287870 4.924167 5.460150 21 C 8.637352 6.387473 6.563247 6.147203 6.741252 22 C 9.599024 7.465522 7.630594 7.343842 7.853910 23 C 9.656418 7.626102 7.650397 7.540749 7.912496 24 C 8.748776 6.738477 6.591828 6.586916 6.858642 25 C 7.686759 5.524766 5.326561 5.223560 5.555300 26 C 3.253412 2.522807 1.519442 2.531593 3.013064 27 C 3.903968 3.609516 2.533828 3.604105 3.642234 28 C 4.466525 4.745244 3.805811 4.752793 4.655474 29 C 4.517341 5.091936 4.348068 5.118637 5.136185 30 C 3.955647 4.385768 3.843162 4.429882 4.712136 31 C 3.280130 3.093575 2.554026 3.137910 3.689468 32 H 3.128104 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697150 4.727759 5.893410 34 H 4.687002 2.642562 1.925458 2.489697 3.033707 35 H 4.658564 2.757439 2.164023 1.094443 2.151365 36 H 7.965159 5.605517 5.841309 4.944097 5.710826 37 H 8.836749 6.577913 6.872883 6.320296 7.014539 38 H 10.449819 8.352009 8.605801 8.278760 8.827247 39 H 9.032415 7.174331 6.919177 7.059686 7.206905 40 H 7.101557 4.990110 4.575785 4.590769 4.797869 41 H 4.395228 3.863438 2.732647 3.840181 3.756808 42 H 5.334312 6.139863 5.431544 6.168859 6.102788 43 H 4.449569 5.054802 4.690725 5.112765 5.449197 44 H 2.654252 1.091834 2.191382 2.683860 4.145869 45 H 3.293037 1.092519 2.170745 2.847407 4.224435 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760129 4.699492 3.506481 2.169711 1.092231 48 H 5.800895 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769245 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211798 5.752967 10.333821 6.776735 27 C 4.871096 7.232941 6.580838 10.624568 7.423146 28 C 6.121775 8.517667 7.930991 11.973716 8.804290 29 C 6.565205 8.951823 8.557130 12.992519 9.576916 30 C 5.853257 8.155882 7.944979 12.764969 9.092812 31 C 4.509904 6.791264 6.584768 11.501063 7.752010 32 H 7.065244 8.523291 7.758339 10.196113 8.081904 33 H 5.513818 7.235772 7.077432 11.541208 8.080801 34 H 2.487071 4.247615 3.239973 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895790 6.989013 42 H 7.629178 10.017870 9.635169 14.021384 10.651175 43 H 6.494813 8.699206 8.632917 13.637207 9.852182 44 H 3.084526 4.701684 4.655379 9.623953 5.808401 45 H 2.639352 3.937431 3.488362 7.937781 4.366364 46 H 2.766952 4.825271 4.180180 8.535949 5.059385 47 H 2.708478 4.544037 4.408397 9.406372 5.572288 48 H 3.437512 5.731066 5.398016 10.208948 6.506169 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072025 7.944323 6.721466 27 C 8.778922 9.700907 9.456838 8.215259 7.112269 28 C 10.160013 11.086886 10.825917 9.566881 8.484556 29 C 10.891349 11.915808 11.783690 10.583932 9.423364 30 C 10.338817 11.457676 11.485941 10.383034 9.139454 31 C 8.975959 10.114212 10.197030 9.142626 7.870454 32 H 9.063833 9.640457 9.325061 8.370895 7.708375 33 H 9.088914 10.145667 10.312567 9.439502 8.297459 34 H 5.211310 6.095686 5.911729 4.755035 3.561305 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175292 8.797970 7.500604 6.496505 42 H 11.970986 12.987058 12.829924 11.611427 10.470460 43 H 11.047118 12.216796 12.330742 11.277973 10.004053 44 H 6.798474 7.973172 8.294925 7.509391 6.250580 45 H 5.390416 6.443739 6.649992 5.852894 4.671955 46 H 6.402442 7.386107 7.276829 6.131507 4.909838 47 H 6.746933 7.898892 8.071508 7.124716 5.824978 48 H 7.806376 8.904617 8.910021 7.800795 6.525185 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121977 5.021785 5.580472 6.189658 6.263519 33 H 3.351989 4.194572 4.598643 4.333551 3.507801 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939916 5.003358 4.067587 36 H 7.256177 8.303599 9.581212 9.978869 9.133369 37 H 8.384167 9.227148 10.589932 11.205986 10.531333 38 H 10.109514 10.735391 12.121999 12.918961 12.413194 39 H 8.161395 8.249985 9.554439 10.666624 10.605894 40 H 5.879445 6.151848 7.507711 8.502115 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429829 5.663976 6.125460 5.460663 46 H 3.366829 3.676051 4.785577 5.527350 5.329236 47 H 4.011764 4.692771 5.618528 5.980019 5.464823 48 H 2.673024 3.128932 3.895740 4.275984 3.952107 31 32 33 34 35 31 C 0.000000 32 H 5.754666 0.000000 33 H 2.928610 4.162217 0.000000 34 H 4.428755 5.345881 5.239435 0.000000 35 H 2.810532 7.018927 4.429363 3.501464 0.000000 36 H 7.772548 9.375910 8.073376 5.288532 5.190382 37 H 9.151107 9.540849 9.183581 5.762771 6.831276 38 H 11.055698 10.494447 10.972978 7.133431 8.952035 39 H 9.437577 8.345550 9.794316 5.009853 8.069907 40 H 7.099974 7.115914 7.731540 2.712304 5.607643 41 H 3.369001 4.895034 4.887750 3.168943 4.475443 42 H 3.388169 6.862453 5.099368 6.928780 6.007668 43 H 2.136782 6.980177 3.773332 6.552503 4.550861 44 H 2.965736 5.171425 2.555158 3.555044 2.462131 45 H 4.145812 4.707919 3.724615 2.418497 3.245466 46 H 4.338520 7.418688 6.388076 2.589287 3.061171 47 H 4.487494 8.573732 6.703954 3.865289 2.511672 48 H 3.169339 7.582932 5.753445 3.682283 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301050 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233167 7.430128 5.484235 42 H 11.040169 12.288476 13.994692 11.656083 9.531112 43 H 9.622548 11.154326 13.138538 11.555404 9.225217 44 H 5.559999 6.821410 8.793712 8.038928 5.805988 45 H 4.832789 5.592169 7.307131 6.366954 4.284350 46 H 5.849375 6.832547 8.404441 6.367488 4.052572 47 H 5.452307 6.919750 8.816135 7.554814 5.195233 48 H 6.739018 8.085528 9.890501 8.068973 5.695840 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133184 1.771101 0.000000 46 H 3.470377 6.488145 6.182153 4.678439 4.366057 47 H 4.829803 6.895932 6.073838 4.789399 4.920582 48 H 3.436563 5.175660 4.688115 4.427218 4.789067 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417301 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394791930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3589 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2234 207. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.66D-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 0.000000411 0.000000585 0.000001853 2 9 -0.000000949 0.000000741 0.000001451 3 9 -0.000003152 -0.000000087 -0.000001184 4 8 -0.000000663 -0.000000129 -0.000000550 5 7 0.000000513 -0.000000270 -0.000000155 6 7 0.000000328 -0.000000281 -0.000001081 7 7 0.000000504 -0.000000257 -0.000000730 8 7 0.000000126 0.000000072 0.000000562 9 7 0.000002928 -0.000001170 -0.000002277 10 6 0.000000478 -0.000000650 -0.000001434 11 6 -0.000000101 -0.000000217 -0.000000093 12 6 0.000000270 0.000000201 0.000000308 13 6 -0.000000645 0.000000109 0.000000199 14 6 -0.000000668 0.000000520 0.000000912 15 6 -0.000001533 0.000000503 0.000000878 16 6 0.000000452 0.000000381 0.000001128 17 6 0.000001424 0.000000480 0.000001586 18 6 0.000001272 0.000000055 0.000000284 19 6 0.000002819 -0.000001236 -0.000001635 20 6 0.000001444 -0.000000185 -0.000000014 21 6 0.000002246 -0.000000177 0.000000116 22 6 0.000002498 -0.000000414 -0.000000314 23 6 0.000002172 -0.000000640 -0.000001237 24 6 0.000001495 -0.000000660 -0.000001557 25 6 0.000000991 -0.000000389 -0.000000766 26 6 -0.000001306 0.000000178 0.000000128 27 6 -0.000001957 0.000000076 -0.000000507 28 6 -0.000002611 0.000000109 -0.000000508 29 6 -0.000002686 0.000000337 0.000000103 30 6 -0.000002175 0.000000589 0.000000747 31 6 -0.000001459 0.000000416 0.000000780 32 1 0.000000508 -0.000000826 -0.000001993 33 1 -0.000000019 0.000000216 0.000000451 34 1 -0.000000274 -0.000000138 -0.000000494 35 1 -0.000000681 0.000000642 0.000001513 36 1 0.000001837 0.000000483 0.000001767 37 1 0.000002611 -0.000000017 0.000000791 38 1 0.000003264 -0.000000499 -0.000000231 39 1 0.000001171 -0.000000920 -0.000001952 40 1 0.000000484 -0.000000434 -0.000000880 41 1 -0.000001856 -0.000000171 -0.000001001 42 1 -0.000003277 0.000000418 0.000000059 43 1 -0.000002232 0.000000768 0.000001283 44 1 0.000000421 0.000000298 0.000000950 45 1 0.000000796 -0.000000024 0.000000176 46 1 -0.000001542 0.000000294 0.000000308 47 1 -0.000001581 0.000000723 0.000001385 48 1 -0.000002094 0.000000596 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000050 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 45 DE= -2.23D-11 DEPred=-4.04D-12 R= 5.51D+00 Trust test= 5.51D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00285 0.00331 0.00352 0.00740 Eigenvalues --- 0.00794 0.00965 0.01254 0.01534 0.01708 Eigenvalues --- 0.01814 0.01827 0.01899 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02143 0.02173 Eigenvalues --- 0.02182 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02273 0.02412 Eigenvalues --- 0.02505 0.02860 0.03165 0.04038 0.04448 Eigenvalues --- 0.04877 0.05070 0.05501 0.05584 0.05624 Eigenvalues --- 0.05650 0.05911 0.06344 0.07008 0.07036 Eigenvalues --- 0.07955 0.08668 0.08785 0.09622 0.12758 Eigenvalues --- 0.14315 0.15516 0.15722 0.15947 0.15971 Eigenvalues --- 0.15996 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16024 0.16042 0.16142 0.16485 0.16711 Eigenvalues --- 0.18782 0.19652 0.21032 0.22026 0.22080 Eigenvalues --- 0.22585 0.22807 0.23272 0.23397 0.23775 Eigenvalues --- 0.24192 0.24407 0.24791 0.24930 0.25023 Eigenvalues --- 0.25074 0.25320 0.25715 0.26001 0.26153 Eigenvalues --- 0.29448 0.29892 0.29955 0.30078 0.32842 Eigenvalues --- 0.33505 0.33778 0.34454 0.34529 0.34576 Eigenvalues --- 0.34601 0.34711 0.34912 0.35232 0.35394 Eigenvalues --- 0.35411 0.35446 0.35494 0.35527 0.35597 Eigenvalues --- 0.35917 0.35955 0.36114 0.36968 0.38349 Eigenvalues --- 0.39428 0.39824 0.41599 0.41922 0.42298 Eigenvalues --- 0.43390 0.44473 0.45173 0.45431 0.45784 Eigenvalues --- 0.46149 0.46676 0.46944 0.47154 0.47359 Eigenvalues --- 0.48059 0.48527 0.49323 0.49830 0.50276 Eigenvalues --- 0.51795 0.53121 0.53597 0.55175 0.58240 Eigenvalues --- 0.62863 0.64412 1.22513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.32327868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87022944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 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R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 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3.11510 -0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.067002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121091 6.738569 2 9 0 -1.792115 10.950684 2.998571 3 9 0 2.392193 9.331470 -0.056334 4 8 0 1.183377 8.321440 4.471857 5 7 0 1.088361 11.290899 4.951935 6 7 0 2.381188 11.058498 5.299793 7 7 0 2.201309 12.985558 4.100837 8 7 0 -0.465049 7.306449 6.529156 9 7 0 3.549655 3.957802 12.089576 10 6 0 2.996019 12.106251 4.766361 11 6 0 1.007158 12.431279 4.235566 12 6 0 0.044748 10.326654 5.221221 13 6 0 0.056253 9.133932 4.228853 14 6 0 -1.259296 8.308581 4.411169 15 6 0 -1.275651 7.085632 3.495232 16 6 0 -1.414471 7.886306 5.842485 17 6 0 -2.156193 7.390675 8.102310 18 6 0 -0.862110 7.021180 7.818572 19 6 0 2.797044 4.480333 11.363028 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211283 10.098179 22 6 0 0.650157 5.591949 10.961430 23 6 0 1.880512 5.116422 10.478676 24 6 0 2.202509 5.273329 9.121862 25 6 0 1.306548 5.893564 8.267298 26 6 0 0.173483 9.633881 2.798814 27 6 0 1.244990 9.243916 1.993882 28 6 0 1.346515 9.726021 0.697727 29 6 0 0.416571 10.596554 0.150054 30 6 0 -0.652916 10.997899 0.943643 31 6 0 -0.751979 10.514493 2.237908 32 1 0 4.063768 12.241338 4.872824 33 1 0 0.067789 12.812408 3.857893 34 1 0 1.017034 7.871445 5.319914 35 1 0 -2.099517 8.960824 4.153463 36 1 0 -2.712612 7.262047 9.019502 37 1 0 -1.176407 6.584227 10.491125 38 1 0 0.401655 5.475939 12.010857 39 1 0 3.152090 4.906133 8.747319 40 1 0 1.553623 6.009398 7.217665 41 1 0 1.993612 8.567765 2.386721 42 1 0 0.530884 10.951948 -0.867343 43 1 0 -1.406554 11.683259 0.573169 44 1 0 -0.909219 10.856110 5.179705 45 1 0 0.184522 9.948814 6.236749 46 1 0 -0.415561 6.444537 3.702508 47 1 0 -2.186794 6.502494 3.646025 48 1 0 -1.233890 7.388920 2.445944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816600 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665929 4.235215 4.794362 0.000000 5 N 5.391425 3.496930 5.533723 3.009515 0.000000 6 N 6.203574 4.766939 5.627686 3.100276 1.358830 7 N 7.519479 4.615532 5.538129 4.788302 2.198839 8 N 2.566730 5.244672 7.458768 2.824889 4.558130 9 N 9.350721 12.652323 13.331885 9.092318 10.525122 10 C 7.376778 5.233225 5.596642 4.206804 2.082882 11 C 6.327000 3.399742 5.472435 4.120395 1.349164 12 C 3.972388 2.950195 5.861184 2.424645 1.446171 13 C 4.000649 2.868911 4.884513 1.410532 2.498119 14 C 2.848032 3.043031 5.859886 2.443461 3.833816 15 C 3.767981 3.930908 5.577678 2.920246 5.039326 16 C 1.742243 4.197724 7.167654 2.969306 4.318391 17 C 1.712261 6.233328 9.540334 5.019885 5.971913 18 C 2.547299 6.287951 8.828481 4.132214 5.500222 19 C 8.184358 11.527791 12.413672 8.052718 9.508182 20 C 3.979903 7.575448 9.564204 4.819981 6.289981 21 C 4.688167 8.676878 10.943331 6.174348 7.351187 22 C 6.063180 9.903932 11.764771 7.060383 8.293617 23 C 6.765696 10.172452 11.358472 6.843976 8.324454 24 C 6.302693 9.256570 10.037120 5.652625 7.405455 25 C 4.991020 7.933200 9.070870 4.507231 6.338017 26 C 5.214921 2.374331 3.628498 2.354030 2.866817 27 C 6.393066 3.625805 2.350985 2.644828 3.600659 28 C 7.550895 4.079789 1.348229 4.030324 4.540238 29 C 7.776256 3.621843 2.355019 4.943896 4.898109 30 C 6.845578 2.350049 3.612427 4.794131 4.379988 31 C 5.527717 1.360424 4.068035 3.680436 3.369807 32 H 8.295358 6.282513 5.963061 4.880884 3.124522 33 H 6.249442 2.768337 5.730703 4.668006 2.133890 34 H 4.164153 4.770919 5.738186 0.974355 3.439936 35 H 2.830699 2.321167 6.167271 3.359700 4.028570 36 H 2.443787 7.120743 10.616607 6.081293 6.871983 37 H 4.402293 8.693873 11.468703 6.694631 7.613446 38 H 6.754935 10.770644 12.823590 8.095955 9.171352 39 H 7.132912 9.696900 9.882579 5.815474 7.709031 40 H 4.943174 7.308285 8.040549 3.608612 5.765783 41 H 6.556540 4.514908 2.590488 2.250545 3.849059 42 H 8.807179 4.510168 2.597721 5.987685 5.855737 43 H 7.273372 2.562791 4.511947 5.762754 5.054912 44 H 3.719416 2.354952 6.374948 3.362225 2.057000 45 H 3.611836 3.923855 6.697598 2.600173 2.066123 46 H 4.260466 4.764010 5.508789 2.582880 5.225904 47 H 3.560652 4.512357 6.532816 3.917731 5.946499 48 H 4.658921 3.647351 4.814912 3.288935 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867265 6.727443 0.000000 9 N 9.893752 12.130061 7.632139 0.000000 10 C 1.326784 1.359290 6.174508 10.969649 0.000000 11 C 2.214739 1.323395 5.804466 11.830028 2.083976 12 C 2.449637 3.602192 3.330500 10.001047 3.476185 13 C 3.202529 4.410519 2.983763 10.039279 4.214952 14 C 4.648099 5.826338 2.474059 10.050533 5.714558 15 C 5.693204 6.874965 3.148099 10.340678 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198258 17 C 6.472623 8.142624 2.311250 7.761418 7.740188 18 C 5.758747 7.666805 1.378996 6.862174 7.075246 19 C 8.955892 11.199696 6.480316 1.169330 10.085149 20 C 6.254146 8.353203 2.458013 5.398635 7.563216 21 C 7.305414 9.370104 3.740298 4.834683 8.580451 22 C 8.058148 10.204865 4.881419 3.514290 9.290753 23 C 7.898086 10.134251 5.088868 2.592959 9.095746 24 C 6.936016 9.202673 4.239289 3.514646 8.141799 25 C 6.052890 8.273838 2.855860 4.836167 7.328599 26 C 3.627450 4.128085 4.442985 11.398888 4.236811 27 C 3.938617 4.399283 5.219839 11.626586 4.352667 28 C 4.901536 4.789197 6.568231 12.957638 4.994010 29 C 5.531087 4.949880 7.231527 14.015756 5.499366 30 C 5.309002 4.697367 6.697764 13.836776 5.399661 31 C 4.414501 4.277684 5.365509 12.591648 4.793147 32 H 2.100593 2.149089 6.899765 10.998308 1.081513 33 H 3.241465 2.154278 6.142894 12.581257 3.146189 34 H 3.466789 5.389138 1.994507 8.219433 4.707057 35 H 5.078487 5.890532 3.324509 10.951039 6.019456 36 H 7.361798 9.005469 3.354897 7.717472 8.610691 37 H 7.721755 9.655144 4.089601 5.638157 8.981916 38 H 8.951083 11.054482 5.843885 3.495831 10.157484 39 H 7.094456 9.368613 4.874983 3.496865 8.228857 40 H 5.464110 7.668176 2.496282 5.650549 6.727631 41 H 3.852266 4.743230 4.979529 10.854420 4.380455 42 H 6.439608 5.622162 8.306006 15.030396 6.256831 43 H 6.089195 5.211247 7.450952 14.726653 6.094623 44 H 3.298812 3.920955 3.823402 10.733803 4.121237 45 H 2.633368 4.225088 2.736702 9.026179 3.836807 46 H 5.626878 7.056319 2.955551 9.604670 6.695198 47 H 6.660223 7.841710 3.452997 10.520259 7.714842 48 H 5.888891 6.772121 4.155783 11.298429 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431729 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859629 3.902143 2.551020 1.528009 0.000000 16 C 5.394743 2.910428 2.514639 1.500354 2.483938 17 C 7.096913 4.665275 4.789314 3.907876 4.700380 18 C 6.752870 4.300556 4.265348 3.664089 4.343551 19 C 10.826908 8.914953 8.947869 8.912784 9.234534 20 C 7.606805 5.292499 5.287870 4.924167 5.460152 21 C 8.637345 6.387468 6.563246 6.147203 6.741253 22 C 9.599017 7.465518 7.630593 7.343842 7.853912 23 C 9.656412 7.626098 7.650398 7.540750 7.912498 24 C 8.748772 6.738474 6.591829 6.586918 6.858644 25 C 7.686756 5.524764 5.326562 5.223561 5.555302 26 C 3.253415 2.522808 1.519442 2.531593 3.013065 27 C 3.903972 3.609517 2.533828 3.604105 3.642234 28 C 4.466530 4.745245 3.805811 4.752793 4.655475 29 C 4.517346 5.091938 4.348068 5.118638 5.136186 30 C 3.955652 4.385769 3.843162 4.429883 4.712137 31 C 3.280133 3.093576 2.554027 3.137911 3.689470 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697151 4.727761 5.893413 34 H 4.687002 2.642561 1.925458 2.489696 3.033706 35 H 4.658565 2.757440 2.164023 1.094442 2.151365 36 H 7.965155 5.605514 5.841308 4.944097 5.710826 37 H 8.836741 6.577908 6.872881 6.320295 7.014540 38 H 10.449810 8.352004 8.605800 8.278760 8.827249 39 H 9.032412 7.174329 6.919178 7.059687 7.206908 40 H 7.101555 4.990109 4.575787 4.590771 4.797871 41 H 4.395232 3.863438 2.732647 3.840180 3.756807 42 H 5.334318 6.139864 5.431544 6.168859 6.102789 43 H 4.449572 5.054804 4.690725 5.112767 5.449199 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224433 46 H 6.176517 4.193949 2.780736 2.165352 1.092575 47 H 6.760131 4.699491 3.506481 2.169711 1.092231 48 H 5.800898 4.238792 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226760 1.375385 0.000000 19 C 7.733944 6.605825 5.692845 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714121 1.404348 22 C 5.977487 4.391535 3.769246 2.450733 2.425957 23 C 6.326407 5.207142 4.269219 1.423629 2.805677 24 C 5.537554 4.951861 3.761043 2.450538 2.426243 25 C 4.153875 3.776127 2.485146 3.715150 1.403698 26 C 3.852214 6.211798 5.752967 10.333822 6.776735 27 C 4.871096 7.232941 6.580838 10.624569 7.423147 28 C 6.121775 8.517667 7.930991 11.973717 8.804290 29 C 6.565206 8.951824 8.557131 12.992520 9.576916 30 C 5.853258 8.155882 7.944979 12.764970 9.092812 31 C 4.509905 6.791264 6.584769 11.501064 7.752011 32 H 7.065243 8.523287 7.758335 10.196104 8.081899 33 H 5.513817 7.235769 7.077429 11.541202 8.080796 34 H 2.487070 4.247615 3.239973 7.154530 3.849924 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704954 2.726216 4.579836 2.163730 38 H 6.867095 5.048320 4.643288 2.673723 3.409289 39 H 6.178428 5.896343 4.631393 2.673817 3.409652 40 H 3.771403 4.056262 2.687110 4.590008 2.152376 41 H 4.901197 7.160614 6.328672 9.895792 6.989014 42 H 7.629179 10.017870 9.635169 14.021385 10.651175 43 H 6.494814 8.699207 8.632917 13.637208 9.852183 44 H 3.084526 4.701681 4.655376 9.623949 5.808397 45 H 2.639349 3.937428 3.488358 7.937776 4.366359 46 H 2.766952 4.825271 4.180181 8.535953 5.059387 47 H 2.708478 4.544038 4.408398 9.406376 5.572290 48 H 3.437512 5.731066 5.398016 10.208951 6.506171 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072026 7.944325 6.721467 27 C 8.778922 9.700907 9.456839 8.215260 7.112270 28 C 10.160013 11.086887 10.825918 9.566883 8.484558 29 C 10.891349 11.915808 11.783692 10.583933 9.423366 30 C 10.338816 11.457676 11.485942 10.383035 9.139456 31 C 8.975958 10.114211 10.197031 9.142627 7.870455 32 H 9.063825 9.640448 9.325053 8.370888 7.708369 33 H 9.088907 10.145660 10.312561 9.439498 8.297456 34 H 5.211311 6.095687 5.911731 4.755036 3.561306 35 H 6.809753 8.078270 8.404069 7.535917 6.158977 36 H 2.898589 4.227118 5.275384 5.303196 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084524 41 H 8.366018 9.175293 8.797971 7.500606 6.496507 42 H 11.970986 12.987059 12.829926 11.611428 10.470462 43 H 11.047117 12.216795 12.330743 11.277974 10.004055 44 H 6.798469 7.973167 8.294920 7.509388 6.250578 45 H 5.390410 6.443733 6.649987 5.852889 4.671951 46 H 6.402445 7.386110 7.276832 6.131511 4.909841 47 H 6.746935 7.898895 8.071511 7.124719 5.824980 48 H 7.806377 8.904619 8.910023 7.800798 6.525188 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021788 5.580476 6.189662 6.263522 33 H 3.351993 4.194577 4.598649 4.333558 3.507807 34 H 3.189624 3.605291 4.991254 5.874881 5.631624 35 H 2.730313 3.991197 4.939917 5.003358 4.067588 36 H 7.256177 8.303598 9.581212 9.978869 9.133369 37 H 8.384166 9.227147 10.589931 11.205985 10.531332 38 H 10.109514 10.735392 12.121999 12.918961 12.413194 39 H 8.161398 8.249988 9.554441 10.666627 10.605896 40 H 5.879447 6.151850 7.507714 8.502118 8.313681 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886994 4.170043 5.143303 5.207925 4.246177 45 H 3.452348 4.429830 5.663976 6.125461 5.460664 46 H 3.366830 3.676051 4.785578 5.527351 5.329238 47 H 4.011764 4.692771 5.618528 5.980020 5.464825 48 H 2.673025 3.128931 3.895740 4.275985 3.952109 31 32 33 34 35 31 C 0.000000 32 H 5.754667 0.000000 33 H 2.928615 4.162218 0.000000 34 H 4.428755 5.345881 5.239435 0.000000 35 H 2.810534 7.018927 4.429365 3.501464 0.000000 36 H 7.772548 9.375906 8.073372 5.288532 5.190382 37 H 9.151105 9.540841 9.183574 5.762772 6.831274 38 H 11.055697 10.494437 10.972969 7.133432 8.952035 39 H 9.437579 8.345544 9.794314 5.009855 8.069908 40 H 7.099976 7.115911 7.731540 2.712306 5.607645 41 H 3.369001 4.895037 4.887754 3.168942 4.475443 42 H 3.388169 6.862457 5.099375 6.928780 6.007669 43 H 2.136782 6.980180 3.773338 6.552503 4.550863 44 H 2.965738 5.171424 2.555158 3.555044 2.462132 45 H 4.145813 4.707919 3.724614 2.418496 3.245465 46 H 4.338522 7.418688 6.388079 2.589286 3.061171 47 H 4.487496 8.573732 6.703957 3.865287 2.511671 48 H 3.169341 7.582934 5.753450 3.682281 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959108 4.305839 0.000000 40 H 4.797552 4.301050 4.958457 2.472273 0.000000 41 H 8.236944 8.925515 10.233167 7.430130 5.484237 42 H 11.040169 12.288476 13.994692 11.656086 9.531115 43 H 9.622549 11.154324 13.138537 11.555406 9.225219 44 H 5.559996 6.821404 8.793706 8.038926 5.805987 45 H 4.832786 5.592163 7.307125 6.366950 4.284347 46 H 5.849376 6.832549 8.404445 6.367491 4.052575 47 H 5.452308 6.919751 8.816138 7.554817 5.195236 48 H 6.739019 8.085528 9.890503 8.068977 5.695843 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216903 4.706559 0.000000 45 H 4.472452 7.182922 6.133186 1.771101 0.000000 46 H 3.470376 6.488147 6.182155 4.678439 4.366055 47 H 4.829802 6.895934 6.073841 4.789399 4.920581 48 H 3.436562 5.175661 4.688118 4.427219 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8392847080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3177 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2755 377. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 3 cycles NFock= 3 Conv=0.66D-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 0.000000725 0.000000781 0.000001987 2 9 -0.000000943 0.000000646 0.000001500 3 9 -0.000003163 -0.000000078 -0.000001176 4 8 -0.000000653 -0.000000122 -0.000000501 5 7 0.000000413 -0.000000173 -0.000000269 6 7 0.000000487 -0.000000516 -0.000001112 7 7 0.000000258 -0.000000372 -0.000000844 8 7 0.000000329 0.000000183 0.000000374 9 7 0.000002989 -0.000001296 -0.000002243 10 6 0.000000366 -0.000000510 -0.000001293 11 6 0.000000134 -0.000000043 -0.000000124 12 6 0.000000288 0.000000105 0.000000308 13 6 -0.000000591 0.000000126 0.000000235 14 6 -0.000000702 0.000000458 0.000000933 15 6 -0.000001527 0.000000520 0.000000865 16 6 0.000000105 0.000000275 0.000000936 17 6 0.000001252 0.000000305 0.000001432 18 6 0.000001086 0.000000179 0.000000607 19 6 0.000002321 -0.000000729 -0.000002055 20 6 0.000001488 -0.000000176 0.000000039 21 6 0.000002300 -0.000000237 0.000000280 22 6 0.000002829 -0.000000548 -0.000000472 23 6 0.000002348 -0.000000817 -0.000001123 24 6 0.000001413 -0.000000744 -0.000001143 25 6 0.000001167 -0.000000480 -0.000000755 26 6 -0.000001363 0.000000263 0.000000212 27 6 -0.000001926 0.000000028 -0.000000506 28 6 -0.000002582 0.000000092 -0.000000543 29 6 -0.000002736 0.000000366 0.000000105 30 6 -0.000002154 0.000000559 0.000000766 31 6 -0.000001451 0.000000503 0.000000802 32 1 0.000000516 -0.000000839 -0.000001995 33 1 0.000000054 0.000000167 0.000000466 34 1 -0.000000206 -0.000000157 -0.000000454 35 1 -0.000000704 0.000000675 0.000001504 36 1 0.000001855 0.000000437 0.000001745 37 1 0.000002576 0.000000001 0.000000776 38 1 0.000003239 -0.000000473 -0.000000310 39 1 0.000001099 -0.000000876 -0.000001975 40 1 0.000000473 -0.000000399 -0.000000955 41 1 -0.000001852 -0.000000167 -0.000001008 42 1 -0.000003266 0.000000412 0.000000056 43 1 -0.000002218 0.000000757 0.000001290 44 1 0.000000346 0.000000319 0.000000902 45 1 0.000000801 -0.000000022 0.000000193 46 1 -0.000001558 0.000000307 0.000000302 47 1 -0.000001569 0.000000728 0.000001381 48 1 -0.000002089 0.000000584 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000040 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 46 DE= 1.09D-11 DEPred=-2.07D-12 R=-5.28D+00 Trust test=-5.28D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00283 0.00331 0.00356 0.00741 Eigenvalues --- 0.00795 0.00966 0.01256 0.01533 0.01708 Eigenvalues --- 0.01820 0.01829 0.01900 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02142 0.02173 Eigenvalues --- 0.02182 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02249 0.02273 0.02412 Eigenvalues --- 0.02507 0.02862 0.03158 0.04058 0.04452 Eigenvalues --- 0.04878 0.05062 0.05498 0.05584 0.05624 Eigenvalues --- 0.05654 0.05910 0.06337 0.07014 0.07039 Eigenvalues --- 0.07959 0.08665 0.08802 0.09623 0.12772 Eigenvalues --- 0.14329 0.15511 0.15729 0.15944 0.15971 Eigenvalues --- 0.15996 0.15999 0.16002 0.16007 0.16017 Eigenvalues --- 0.16025 0.16042 0.16143 0.16489 0.16709 Eigenvalues --- 0.18784 0.19656 0.21032 0.22026 0.22084 Eigenvalues --- 0.22597 0.22809 0.23290 0.23404 0.23778 Eigenvalues --- 0.24183 0.24415 0.24800 0.24928 0.25025 Eigenvalues --- 0.25073 0.25311 0.25737 0.25985 0.26169 Eigenvalues --- 0.29443 0.29851 0.29956 0.30070 0.32794 Eigenvalues --- 0.33520 0.33800 0.34453 0.34531 0.34576 Eigenvalues --- 0.34598 0.34709 0.34899 0.35232 0.35394 Eigenvalues --- 0.35411 0.35447 0.35494 0.35527 0.35617 Eigenvalues --- 0.35918 0.35955 0.36112 0.36955 0.38357 Eigenvalues --- 0.39436 0.39853 0.41583 0.42020 0.42297 Eigenvalues --- 0.43387 0.44492 0.45169 0.45469 0.45731 Eigenvalues --- 0.46185 0.46676 0.46943 0.47151 0.47362 Eigenvalues --- 0.48062 0.48555 0.49324 0.49861 0.50457 Eigenvalues --- 0.51776 0.53125 0.53604 0.55175 0.58217 Eigenvalues --- 0.62852 0.64221 1.22534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.41035189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86650242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92639 0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92495 0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A33 1.92568 0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 -0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A44 2.24937 0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A52 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A57 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A59 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A60 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A71 2.10102 0.00000 0.00000 -0.00000 -0.00000 2.10102 A72 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 0.00000 0.00000 -0.00000 -0.00000 2.10128 A77 2.12012 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13968 D30 1.22752 -0.00000 0.00000 -0.00000 -0.00000 1.22752 D31 -2.94406 0.00000 0.00000 -0.00000 -0.00000 -2.94406 D32 -0.82489 -0.00000 0.00000 -0.00000 -0.00000 -0.82489 D33 -2.95181 -0.00000 0.00000 -0.00000 -0.00000 -2.95181 D34 -0.84020 0.00000 0.00000 -0.00000 -0.00000 -0.84020 D35 1.27896 -0.00000 0.00000 -0.00000 -0.00000 1.27896 D36 -0.87108 -0.00000 0.00000 -0.00000 -0.00000 -0.87108 D37 1.24053 0.00000 0.00000 -0.00000 -0.00000 1.24053 D38 -2.92349 -0.00000 0.00000 -0.00000 -0.00000 -2.92349 D39 -0.99613 -0.00000 0.00000 -0.00000 -0.00000 -0.99613 D40 1.14326 -0.00000 0.00000 -0.00000 -0.00000 1.14326 D41 -3.08191 -0.00000 0.00000 -0.00000 -0.00000 -3.08191 D42 -3.10145 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D43 -0.96206 -0.00000 0.00000 -0.00000 -0.00000 -0.96206 D44 1.09595 -0.00000 0.00000 -0.00000 -0.00000 1.09595 D45 1.06174 0.00000 0.00000 -0.00000 -0.00000 1.06174 D46 -3.08205 0.00000 0.00000 -0.00000 -0.00000 -3.08205 D47 -1.02404 0.00000 0.00000 -0.00000 -0.00000 -1.02404 D48 0.02238 0.00000 0.00000 -0.00000 -0.00000 0.02238 D49 -3.09520 0.00000 0.00000 -0.00000 -0.00000 -3.09520 D50 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 D51 -1.01160 -0.00000 0.00000 -0.00000 -0.00000 -1.01160 D52 -2.07281 -0.00000 0.00000 -0.00000 -0.00000 -2.07282 D53 1.09278 -0.00000 0.00000 -0.00000 -0.00000 1.09278 D54 1.02195 0.00000 0.00000 -0.00000 -0.00000 1.02195 D55 3.11830 0.00000 0.00000 -0.00000 -0.00000 3.11830 D56 -1.07091 0.00000 0.00000 -0.00000 -0.00000 -1.07091 D57 -1.11825 0.00000 0.00000 0.00000 0.00000 -1.11825 D58 0.97809 0.00000 0.00000 0.00000 0.00000 0.97809 D59 3.07207 0.00000 0.00000 0.00000 0.00000 3.07207 D60 3.09276 -0.00000 0.00000 -0.00000 -0.00000 3.09276 D61 -1.09409 -0.00000 0.00000 -0.00000 -0.00000 -1.09409 D62 0.99990 -0.00000 0.00000 -0.00000 -0.00000 0.99990 D63 2.28004 -0.00000 0.00000 -0.00000 -0.00000 2.28003 D64 -0.86691 0.00000 0.00000 -0.00000 -0.00000 -0.86691 D65 -1.85370 -0.00000 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-0.00000 0.00268 D84 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D87 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D88 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00857 D89 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D90 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D91 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D92 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D93 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D94 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D95 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 -3.13547 -0.00000 0.00000 -0.00000 -0.00000 -3.13547 D99 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01465 0.00000 0.00000 0.00000 0.00000 0.01465 D103 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D105 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D106 3.12420 0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 -0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 0.00000 0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.230500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890044 8.121095 6.738571 2 9 0 -1.792117 10.950681 2.998570 3 9 0 2.392195 9.331471 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290900 4.951933 6 7 0 2.381188 11.058500 5.299794 7 7 0 2.201309 12.985558 4.100832 8 7 0 -0.465049 7.306450 6.529157 9 7 0 3.549654 3.957798 12.089573 10 6 0 2.996019 12.106253 4.766360 11 6 0 1.007158 12.431279 4.235562 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056253 9.133933 4.228854 14 6 0 -1.259296 8.308582 4.411170 15 6 0 -1.275650 7.085632 3.495234 16 6 0 -1.414471 7.886307 5.842487 17 6 0 -2.156193 7.390676 8.102312 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797043 4.480330 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211281 10.098179 22 6 0 0.650157 5.591946 10.961430 23 6 0 1.880512 5.116420 10.478675 24 6 0 2.202508 5.273328 9.121862 25 6 0 1.306547 5.893564 8.267298 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726021 0.697729 29 6 0 0.416571 10.596553 0.150055 30 6 0 -0.652917 10.997897 0.943643 31 6 0 -0.751980 10.514492 2.237908 32 1 0 4.063767 12.241340 4.872824 33 1 0 0.067789 12.812406 3.857886 34 1 0 1.017035 7.871448 5.319917 35 1 0 -2.099517 8.960824 4.153464 36 1 0 -2.712613 7.262046 9.019503 37 1 0 -1.176407 6.584225 10.491126 38 1 0 0.401655 5.475935 12.010856 39 1 0 3.152090 4.906133 8.747319 40 1 0 1.553622 6.009399 7.217665 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530884 10.951946 -0.867343 43 1 0 -1.406556 11.683256 0.573168 44 1 0 -0.909220 10.856113 5.179703 45 1 0 0.184521 9.948818 6.236749 46 1 0 -0.415560 6.444538 3.702509 47 1 0 -2.186793 6.502495 3.646027 48 1 0 -1.233889 7.388921 2.445946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816598 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391424 3.496931 5.533720 3.009515 0.000000 6 N 6.203573 4.766941 5.627684 3.100276 1.358829 7 N 7.519479 4.615534 5.538122 4.788301 2.198839 8 N 2.566730 5.244671 7.458768 2.824888 4.558132 9 N 9.350721 12.652323 13.331882 9.092316 10.525125 10 C 7.376777 5.233227 5.596639 4.206803 2.082882 11 C 6.327000 3.399744 5.472429 4.120394 1.349164 12 C 3.972387 2.950195 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498118 14 C 2.848032 3.043029 5.859886 2.443461 3.833815 15 C 3.767982 3.930905 5.577679 2.920246 5.039325 16 C 1.742243 4.197722 7.167654 2.969306 4.318392 17 C 1.712261 6.233327 9.540335 5.019885 5.971915 18 C 2.547299 6.287950 8.828481 4.132214 5.500225 19 C 8.184358 11.527791 12.413671 8.052716 9.508185 20 C 3.979903 7.575448 9.564204 4.819980 6.289984 21 C 4.688167 8.676878 10.943331 6.174347 7.351191 22 C 6.063180 9.903932 11.764771 7.060382 8.293621 23 C 6.765696 10.172452 11.358470 6.843975 8.324457 24 C 6.302693 9.256569 10.037119 5.652624 7.405458 25 C 4.991020 7.933200 9.070869 4.507230 6.338020 26 C 5.214921 2.374331 3.628498 2.354030 2.866815 27 C 6.393067 3.625805 2.350985 2.644828 3.600656 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776255 3.621843 2.355019 4.943897 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369806 32 H 8.295356 6.282516 5.963058 4.880883 3.124522 33 H 6.249443 2.768338 5.730695 4.668003 2.133890 34 H 4.164153 4.770918 5.738187 0.974355 3.439935 35 H 2.830699 2.321165 6.167272 3.359700 4.028570 36 H 2.443787 7.120743 10.616608 6.081293 6.871986 37 H 4.402294 8.693874 11.468704 6.694631 7.613451 38 H 6.754935 10.770645 12.823589 8.095954 9.171357 39 H 7.132912 9.696899 9.882577 5.815473 7.709033 40 H 4.943173 7.308283 8.040547 3.608611 5.765784 41 H 6.556540 4.514908 2.590488 2.250545 3.849057 42 H 8.807179 4.510168 2.597721 5.987685 5.855735 43 H 7.273371 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354950 6.374946 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260468 4.764007 5.508790 2.582880 5.225903 47 H 3.560654 4.512353 6.532817 3.917731 5.946499 48 H 4.658923 3.647348 4.814913 3.288936 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867266 6.727444 0.000000 9 N 9.893755 12.130065 7.632138 0.000000 10 C 1.326784 1.359290 6.174509 10.969653 0.000000 11 C 2.214739 1.323395 5.804468 11.830032 2.083976 12 C 2.449637 3.602192 3.330501 10.001050 3.476185 13 C 3.202529 4.410518 2.983763 10.039279 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874963 3.148099 10.340675 6.713386 16 C 4.976379 6.489190 1.307345 8.893919 6.198259 17 C 6.472624 8.142627 2.311250 7.761417 7.740189 18 C 5.758748 7.666808 1.378996 6.862173 7.075247 19 C 8.955894 11.199699 6.480315 1.169331 10.085152 20 C 6.254148 8.353206 2.458013 5.398635 7.563218 21 C 7.305417 9.370108 3.740298 4.834682 8.580455 22 C 8.058151 10.204870 4.881419 3.514290 9.290756 23 C 7.898088 10.134255 5.088868 2.592959 9.095750 24 C 6.936019 9.202676 4.239289 3.514645 8.141801 25 C 6.052892 8.273840 2.855860 4.836166 7.328601 26 C 3.627450 4.128083 4.442984 11.398887 4.236811 27 C 3.938616 4.399279 5.219839 11.626584 4.352665 28 C 4.901535 4.789192 6.568231 12.957636 4.994008 29 C 5.531087 4.949876 7.231527 14.015754 5.499365 30 C 5.309003 4.697366 6.697764 13.836775 5.399662 31 C 4.414502 4.277683 5.365509 12.591648 4.793148 32 H 2.100593 2.149089 6.899766 10.998311 1.081513 33 H 3.241465 2.154278 6.142895 12.581261 3.146189 34 H 3.466788 5.389137 1.994507 8.219431 4.707056 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361800 9.005473 3.354897 7.717472 8.610693 37 H 7.721758 9.655149 4.089601 5.638156 8.981920 38 H 8.951086 11.054487 5.843884 3.495831 10.157488 39 H 7.094459 9.368615 4.874983 3.496864 8.228859 40 H 5.464112 7.668177 2.496281 5.650548 6.727632 41 H 3.852265 4.743225 4.979529 10.854417 4.380453 42 H 6.439608 5.622157 8.306006 15.030394 6.256830 43 H 6.089196 5.211247 7.450951 14.726652 6.094625 44 H 3.298812 3.920956 3.823404 10.733807 4.121237 45 H 2.633367 4.225088 2.736705 9.026184 3.836807 46 H 5.626878 7.056317 2.955550 9.604667 6.695197 47 H 6.660224 7.841709 3.452997 10.520256 7.714842 48 H 5.888891 6.772119 4.155783 11.298426 6.747567 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902143 2.551020 1.528010 0.000000 16 C 5.394744 2.910429 2.514639 1.500354 2.483938 17 C 7.096917 4.665277 4.789315 3.907877 4.700380 18 C 6.752873 4.300558 4.265348 3.664090 4.343551 19 C 10.826912 8.914956 8.947869 8.912783 9.234532 20 C 7.606809 5.292502 5.287870 4.924167 5.460151 21 C 8.637350 6.387472 6.563247 6.147203 6.741253 22 C 9.599022 7.465521 7.630594 7.343842 7.853911 23 C 9.656416 7.626101 7.650398 7.540749 7.912496 24 C 8.748775 6.738477 6.591829 6.586917 6.858643 25 C 7.686758 5.524766 5.326561 5.223561 5.555301 26 C 3.253412 2.522808 1.519442 2.531593 3.013064 27 C 3.903967 3.609516 2.533828 3.604106 3.642234 28 C 4.466524 4.745244 3.805811 4.752793 4.655475 29 C 4.517342 5.091936 4.348068 5.118637 5.136185 30 C 3.955649 4.385768 3.843162 4.429882 4.712136 31 C 3.280131 3.093575 2.554027 3.137910 3.689468 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697150 4.727760 5.893410 34 H 4.687001 2.642562 1.925458 2.489697 3.033707 35 H 4.658565 2.757439 2.164023 1.094443 2.151365 36 H 7.965159 5.605517 5.841309 4.944097 5.710826 37 H 8.836746 6.577912 6.872882 6.320296 7.014540 38 H 10.449816 8.352008 8.605801 8.278760 8.827248 39 H 9.032414 7.174331 6.919178 7.059686 7.206906 40 H 7.101556 4.990111 4.575786 4.590770 4.797870 41 H 4.395227 3.863437 2.732647 3.840181 3.756809 42 H 5.334313 6.139863 5.431544 6.168859 6.102788 43 H 4.449571 5.054803 4.690725 5.112765 5.449197 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800896 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733943 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776127 2.485146 3.715150 1.403698 26 C 3.852214 6.211798 5.752967 10.333821 6.776736 27 C 4.871097 7.232941 6.580838 10.624568 7.423147 28 C 6.121775 8.517667 7.930991 11.973716 8.804290 29 C 6.565206 8.951824 8.557131 12.992519 9.576916 30 C 5.853257 8.155882 7.944979 12.764969 9.092812 31 C 4.509904 6.791264 6.584768 11.501063 7.752011 32 H 7.065243 8.523289 7.758336 10.196107 8.081901 33 H 5.513818 7.235773 7.077432 11.541206 8.080800 34 H 2.487070 4.247615 3.239973 7.154528 3.849924 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160615 6.328672 9.895790 6.989014 42 H 7.629178 10.017871 9.635169 14.021384 10.651175 43 H 6.494813 8.699207 8.632917 13.637207 9.852183 44 H 3.084527 4.701685 4.655379 9.623953 5.808401 45 H 2.639351 3.937430 3.488361 7.937780 4.366363 46 H 2.766952 4.825271 4.180180 8.535950 5.059386 47 H 2.708478 4.544038 4.408397 9.406373 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072329 9.121005 9.072025 7.944324 6.721467 27 C 8.778922 9.700907 9.456838 8.215259 7.112270 28 C 10.160013 11.086887 10.825917 9.566882 8.484557 29 C 10.891349 11.915808 11.783691 10.583932 9.423365 30 C 10.338817 11.457676 11.485942 10.383035 9.139455 31 C 8.975959 10.114212 10.197030 9.142627 7.870455 32 H 9.063828 9.640451 9.325055 8.370891 7.708371 33 H 9.088913 10.145666 10.312566 9.439501 8.297459 34 H 5.211310 6.095687 5.911730 4.755035 3.561306 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175293 8.797970 7.500605 6.496506 42 H 11.970986 12.987058 12.829925 11.611427 10.470461 43 H 11.047118 12.216796 12.330742 11.277974 10.004054 44 H 6.798474 7.973172 8.294925 7.509391 6.250581 45 H 5.390414 6.443738 6.649992 5.852893 4.671955 46 H 6.402443 7.386108 7.276830 6.131509 4.909839 47 H 6.746934 7.898893 8.071509 7.124717 5.824979 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021787 5.580475 6.189662 6.263523 33 H 3.351989 4.194571 4.598642 4.333551 3.507802 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003358 4.067587 36 H 7.256177 8.303599 9.581212 9.978869 9.133369 37 H 8.384167 9.227148 10.589932 11.205986 10.531333 38 H 10.109514 10.735392 12.121999 12.918961 12.413194 39 H 8.161396 8.249986 9.554440 10.666625 10.605895 40 H 5.879446 6.151849 7.507712 8.502116 8.313680 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329236 47 H 4.011764 4.692772 5.618528 5.980020 5.464823 48 H 2.673024 3.128932 3.895741 4.275984 3.952107 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928611 4.162217 0.000000 34 H 4.428755 5.345880 5.239434 0.000000 35 H 2.810533 7.018927 4.429364 3.501464 0.000000 36 H 7.772549 9.375908 8.073377 5.288532 5.190382 37 H 9.151107 9.540844 9.183580 5.762772 6.831275 38 H 11.055698 10.494440 10.972976 7.133431 8.952035 39 H 9.437578 8.345546 9.794316 5.009854 8.069907 40 H 7.099975 7.115912 7.731541 2.712305 5.607644 41 H 3.369001 4.895035 4.887748 3.168943 4.475444 42 H 3.388169 6.862457 5.099368 6.928780 6.007668 43 H 2.136782 6.980181 3.773334 6.552503 4.550862 44 H 2.965736 5.171424 2.555158 3.555044 2.462132 45 H 4.145812 4.707919 3.724615 2.418497 3.245465 46 H 4.338520 7.418688 6.388076 2.589287 3.061171 47 H 4.487494 8.573732 6.703955 3.865288 2.511672 48 H 3.169339 7.582933 5.753446 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233167 7.430129 5.484236 42 H 11.040170 12.288476 13.994692 11.656084 9.531113 43 H 9.622549 11.154326 13.138537 11.555405 9.225218 44 H 5.560000 6.821410 8.793711 8.038929 5.805990 45 H 4.832788 5.592167 7.307130 6.366954 4.284350 46 H 5.849375 6.832549 8.404443 6.367489 4.052573 47 H 5.452307 6.919751 8.816137 7.554815 5.195234 48 H 6.739019 8.085528 9.890502 8.068975 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470378 6.488146 6.182153 4.678439 4.366057 47 H 4.829804 6.895933 6.073838 4.789399 4.920581 48 H 3.436563 5.175660 4.688115 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393991308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000004 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3434 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2584 2469. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 3 cycles NFock= 3 Conv=0.64D-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 0.000000699 0.000000553 0.000001914 2 9 -0.000000906 0.000000700 0.000001441 3 9 -0.000003143 -0.000000092 -0.000001197 4 8 -0.000000643 -0.000000128 -0.000000555 5 7 0.000000289 -0.000000076 -0.000000289 6 7 0.000000521 -0.000000476 -0.000000993 7 7 0.000000173 -0.000000372 -0.000000750 8 7 0.000000407 0.000000074 0.000000331 9 7 0.000002928 -0.000001196 -0.000002283 10 6 0.000000475 -0.000000551 -0.000001439 11 6 0.000000197 -0.000000067 -0.000000129 12 6 0.000000256 0.000000092 0.000000311 13 6 -0.000000644 0.000000114 0.000000203 14 6 -0.000000654 0.000000460 0.000000982 15 6 -0.000001532 0.000000514 0.000000889 16 6 0.000000040 0.000000495 0.000000983 17 6 0.000001347 0.000000481 0.000001419 18 6 0.000000992 0.000000061 0.000000709 19 6 0.000002743 -0.000001138 -0.000001696 20 6 0.000001477 -0.000000177 0.000000011 21 6 0.000002240 -0.000000191 0.000000181 22 6 0.000002578 -0.000000436 -0.000000396 23 6 0.000002207 -0.000000687 -0.000001178 24 6 0.000001485 -0.000000694 -0.000001431 25 6 0.000001086 -0.000000424 -0.000000812 26 6 -0.000001359 0.000000232 0.000000151 27 6 -0.000001930 0.000000040 -0.000000485 28 6 -0.000002605 0.000000118 -0.000000532 29 6 -0.000002739 0.000000371 0.000000104 30 6 -0.000002156 0.000000553 0.000000796 31 6 -0.000001498 0.000000475 0.000000774 32 1 0.000000520 -0.000000836 -0.000001981 33 1 0.000000052 0.000000167 0.000000485 34 1 -0.000000255 -0.000000148 -0.000000458 35 1 -0.000000671 0.000000645 0.000001518 36 1 0.000001879 0.000000470 0.000001747 37 1 0.000002599 -0.000000009 0.000000767 38 1 0.000003251 -0.000000490 -0.000000245 39 1 0.000001159 -0.000000906 -0.000001976 40 1 0.000000473 -0.000000414 -0.000000928 41 1 -0.000001847 -0.000000174 -0.000000996 42 1 -0.000003263 0.000000410 0.000000056 43 1 -0.000002215 0.000000759 0.000001281 44 1 0.000000403 0.000000311 0.000000933 45 1 0.000000806 -0.000000029 0.000000207 46 1 -0.000001552 0.000000301 0.000000303 47 1 -0.000001572 0.000000723 0.000001381 48 1 -0.000002093 0.000000589 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000023 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 47 DE= -1.82D-12 DEPred=-1.23D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.54D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00285 0.00331 0.00355 0.00741 Eigenvalues --- 0.00796 0.00967 0.01257 0.01534 0.01708 Eigenvalues --- 0.01821 0.01830 0.01900 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02142 0.02173 Eigenvalues --- 0.02182 0.02196 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02273 0.02414 Eigenvalues --- 0.02507 0.02870 0.03172 0.04070 0.04450 Eigenvalues --- 0.04877 0.05059 0.05501 0.05584 0.05624 Eigenvalues --- 0.05653 0.05911 0.06353 0.07010 0.07040 Eigenvalues --- 0.07963 0.08668 0.08792 0.09618 0.12789 Eigenvalues --- 0.14317 0.15510 0.15728 0.15945 0.15972 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16025 0.16042 0.16144 0.16494 0.16714 Eigenvalues --- 0.18789 0.19659 0.21038 0.22026 0.22076 Eigenvalues --- 0.22586 0.22811 0.23284 0.23400 0.23778 Eigenvalues --- 0.24191 0.24425 0.24810 0.24925 0.25023 Eigenvalues --- 0.25071 0.25311 0.25738 0.25987 0.26165 Eigenvalues --- 0.29474 0.29877 0.29962 0.30066 0.32768 Eigenvalues --- 0.33508 0.33817 0.34453 0.34531 0.34575 Eigenvalues --- 0.34596 0.34711 0.34897 0.35232 0.35394 Eigenvalues --- 0.35415 0.35448 0.35494 0.35527 0.35608 Eigenvalues --- 0.35905 0.35954 0.36109 0.36967 0.38323 Eigenvalues --- 0.39465 0.39836 0.41602 0.41980 0.42296 Eigenvalues --- 0.43384 0.44485 0.45175 0.45451 0.45782 Eigenvalues --- 0.46209 0.46676 0.46944 0.47127 0.47362 Eigenvalues --- 0.48064 0.48575 0.49328 0.49858 0.50391 Eigenvalues --- 0.51786 0.53130 0.53601 0.55179 0.58233 Eigenvalues --- 0.62880 0.64220 1.22535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.69315261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86453546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96935 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 -0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92639 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 0.00000 0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 0.00000 0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A44 2.24937 -0.00000 0.00000 -0.00000 -0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 A51 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A52 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 -0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A66 2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 A69 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A71 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 0.00000 0.00000 -0.00000 -0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 0.00000 0.00000 -0.00000 -0.00000 2.12012 A78 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 -0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.12171 -0.00000 0.00000 -0.00000 -0.00000 -3.12171 D5 1.23517 -0.00000 0.00000 -0.00000 -0.00000 1.23517 D6 -0.86150 0.00000 0.00000 0.00000 0.00000 -0.86150 D7 -2.95682 0.00000 0.00000 0.00000 0.00000 -2.95682 D8 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D9 3.04158 -0.00000 0.00000 -0.00000 -0.00000 3.04158 D10 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01250 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.502451D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121093 6.738570 2 9 0 -1.792115 10.950683 2.998570 3 9 0 2.392194 9.331471 -0.056333 4 8 0 1.183377 8.321441 4.471858 5 7 0 1.088361 11.290899 4.951934 6 7 0 2.381188 11.058499 5.299793 7 7 0 2.201308 12.985559 4.100835 8 7 0 -0.465050 7.306449 6.529156 9 7 0 3.549655 3.957800 12.089574 10 6 0 2.996019 12.106252 4.766360 11 6 0 1.007157 12.431279 4.235565 12 6 0 0.044748 10.326655 5.221221 13 6 0 0.056253 9.133932 4.228854 14 6 0 -1.259296 8.308581 4.411169 15 6 0 -1.275650 7.085631 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390677 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797043 4.480331 11.363027 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211283 10.098179 22 6 0 0.650157 5.591949 10.961430 23 6 0 1.880512 5.116421 10.478675 24 6 0 2.202508 5.273327 9.121862 25 6 0 1.306547 5.893563 8.267298 26 6 0 0.173483 9.633880 2.798814 27 6 0 1.244990 9.243916 1.993883 28 6 0 1.346516 9.726021 0.697728 29 6 0 0.416571 10.596554 0.150055 30 6 0 -0.652916 10.997898 0.943643 31 6 0 -0.751979 10.514492 2.237908 32 1 0 4.063767 12.241340 4.872824 33 1 0 0.067788 12.812407 3.857892 34 1 0 1.017034 7.871446 5.319915 35 1 0 -2.099517 8.960824 4.153463 36 1 0 -2.712612 7.262049 9.019503 37 1 0 -1.176406 6.584228 10.491126 38 1 0 0.401656 5.475938 12.010857 39 1 0 3.152089 4.906132 8.747318 40 1 0 1.553622 6.009397 7.217664 41 1 0 1.993613 8.567766 2.386721 42 1 0 0.530885 10.951947 -0.867343 43 1 0 -1.406555 11.683258 0.573169 44 1 0 -0.909219 10.856111 5.179705 45 1 0 0.184522 9.948815 6.236749 46 1 0 -0.415561 6.444537 3.702509 47 1 0 -2.186794 6.502494 3.646025 48 1 0 -1.233889 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391423 3.496930 5.533722 3.009515 0.000000 6 N 6.203573 4.766939 5.627685 3.100276 1.358830 7 N 7.519477 4.615532 5.538127 4.788302 2.198839 8 N 2.566730 5.244672 7.458769 2.824889 4.558131 9 N 9.350721 12.652323 13.331883 9.092317 10.525123 10 C 7.376777 5.233226 5.596641 4.206804 2.082882 11 C 6.326999 3.399742 5.472434 4.120395 1.349164 12 C 3.972387 2.950195 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043031 5.859886 2.443461 3.833816 15 C 3.767982 3.930908 5.577679 2.920246 5.039326 16 C 1.742243 4.197723 7.167654 2.969306 4.318391 17 C 1.712261 6.233327 9.540335 5.019885 5.971913 18 C 2.547299 6.287950 8.828481 4.132214 5.500223 19 C 8.184358 11.527791 12.413671 8.052717 9.508183 20 C 3.979903 7.575448 9.564204 4.819981 6.289982 21 C 4.688167 8.676878 10.943331 6.174347 7.351188 22 C 6.063180 9.903932 11.764771 7.060383 8.293618 23 C 6.765697 10.172452 11.358471 6.843976 8.324455 24 C 6.302693 9.256570 10.037120 5.652624 7.405457 25 C 4.991020 7.933200 9.070869 4.507230 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393066 3.625805 2.350985 2.644828 3.600658 28 C 7.550895 4.079789 1.348229 4.030325 4.540237 29 C 7.776255 3.621843 2.355019 4.943896 4.898108 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282514 5.963060 4.880884 3.124522 33 H 6.249440 2.768337 5.730702 4.668005 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439936 35 H 2.830699 2.321167 6.167272 3.359700 4.028570 36 H 2.443787 7.120742 10.616608 6.081292 6.871983 37 H 4.402294 8.693873 11.468703 6.694631 7.613447 38 H 6.754935 10.770644 12.823589 8.095954 9.171353 39 H 7.132912 9.696900 9.882578 5.815473 7.709032 40 H 4.943173 7.308284 8.040548 3.608612 5.765784 41 H 6.556540 4.514908 2.590488 2.250545 3.849058 42 H 8.807179 4.510168 2.597721 5.987685 5.855736 43 H 7.273371 2.562791 4.511947 5.762754 5.054912 44 H 3.719415 2.354952 6.374947 3.362225 2.057000 45 H 3.611835 3.923855 6.697598 2.600173 2.066123 46 H 4.260467 4.764009 5.508790 2.582880 5.225904 47 H 3.560654 4.512355 6.532817 3.917731 5.946499 48 H 4.658922 3.647351 4.814913 3.288935 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867266 6.727444 0.000000 9 N 9.893753 12.130062 7.632139 0.000000 10 C 1.326784 1.359290 6.174509 10.969651 0.000000 11 C 2.214739 1.323395 5.804467 11.830029 2.083976 12 C 2.449637 3.602192 3.330500 10.001048 3.476186 13 C 3.202529 4.410519 2.983763 10.039279 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693205 6.874965 3.148099 10.340677 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198259 17 C 6.472623 8.142624 2.311250 7.761418 7.740187 18 C 5.758747 7.666806 1.378996 6.862174 7.075246 19 C 8.955893 11.199697 6.480316 1.169330 10.085151 20 C 6.254147 8.353204 2.458013 5.398635 7.563217 21 C 7.305415 9.370105 3.740298 4.834682 8.580452 22 C 8.058149 10.204867 4.881419 3.514290 9.290754 23 C 7.898087 10.134253 5.088868 2.592959 9.095748 24 C 6.936018 9.202675 4.239289 3.514645 8.141801 25 C 6.052892 8.273839 2.855860 4.836166 7.328601 26 C 3.627450 4.128085 4.442985 11.398887 4.236811 27 C 3.938616 4.399283 5.219839 11.626585 4.352666 28 C 4.901535 4.789196 6.568231 12.957637 4.994009 29 C 5.531087 4.949879 7.231527 14.015755 5.499365 30 C 5.309002 4.697367 6.697764 13.836775 5.399661 31 C 4.414501 4.277683 5.365509 12.591648 4.793147 32 H 2.100593 2.149089 6.899766 10.998310 1.081513 33 H 3.241465 2.154278 6.142894 12.581258 3.146189 34 H 3.466789 5.389139 1.994507 8.219432 4.707058 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361798 9.005469 3.354897 7.717472 8.610691 37 H 7.721756 9.655144 4.089601 5.638156 8.981917 38 H 8.951084 11.054483 5.843885 3.495831 10.157485 39 H 7.094458 9.368615 4.874983 3.496865 8.228859 40 H 5.464112 7.668178 2.496281 5.650549 6.727633 41 H 3.852266 4.743229 4.979529 10.854418 4.380455 42 H 6.439607 5.622160 8.306006 15.030395 6.256830 43 H 6.089195 5.211247 7.450951 14.726653 6.094623 44 H 3.298812 3.920955 3.823403 10.733804 4.121237 45 H 2.633368 4.225088 2.736704 9.026180 3.836808 46 H 5.626879 7.056319 2.955550 9.604669 6.695198 47 H 6.660224 7.841710 3.452997 10.520258 7.714843 48 H 5.888891 6.772120 4.155783 11.298427 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431729 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859629 3.902143 2.551020 1.528009 0.000000 16 C 5.394743 2.910428 2.514639 1.500354 2.483938 17 C 7.096913 4.665275 4.789314 3.907877 4.700381 18 C 6.752871 4.300556 4.265348 3.664090 4.343551 19 C 10.826909 8.914954 8.947869 8.912783 9.234533 20 C 7.606806 5.292500 5.287870 4.924168 5.460151 21 C 8.637346 6.387469 6.563246 6.147203 6.741253 22 C 9.599018 7.465518 7.630593 7.343842 7.853911 23 C 9.656413 7.626099 7.650397 7.540750 7.912497 24 C 8.748773 6.738475 6.591829 6.586917 6.858643 25 C 7.686757 5.524765 5.326562 5.223561 5.555301 26 C 3.253414 2.522808 1.519442 2.531593 3.013065 27 C 3.903971 3.609517 2.533828 3.604105 3.642235 28 C 4.466528 4.745245 3.805811 4.752793 4.655475 29 C 4.517345 5.091937 4.348068 5.118638 5.136186 30 C 3.955651 4.385769 3.843162 4.429883 4.712137 31 C 3.280132 3.093576 2.554027 3.137911 3.689470 32 H 3.128105 4.465413 5.111834 6.634359 7.549071 33 H 1.081809 2.835165 3.697151 4.727761 5.893412 34 H 4.687003 2.642562 1.925458 2.489696 3.033706 35 H 4.658565 2.757440 2.164023 1.094442 2.151365 36 H 7.965154 5.605514 5.841308 4.944097 5.710827 37 H 8.836742 6.577909 6.872881 6.320296 7.014541 38 H 10.449811 8.352005 8.605800 8.278760 8.827248 39 H 9.032414 7.174330 6.919178 7.059687 7.206906 40 H 7.101556 4.990110 4.575786 4.590770 4.797870 41 H 4.395231 3.863438 2.732647 3.840181 3.756808 42 H 5.334316 6.139864 5.431544 6.168859 6.102789 43 H 4.449572 5.054803 4.690725 5.112766 5.449199 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224433 46 H 6.176517 4.193949 2.780736 2.165352 1.092575 47 H 6.760131 4.699491 3.506481 2.169711 1.092231 48 H 5.800898 4.238791 2.808611 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403698 26 C 3.852214 6.211798 5.752967 10.333821 6.776736 27 C 4.871096 7.232941 6.580838 10.624569 7.423147 28 C 6.121775 8.517667 7.930991 11.973716 8.804290 29 C 6.565206 8.951824 8.557131 12.992520 9.576916 30 C 5.853258 8.155882 7.944979 12.764969 9.092812 31 C 4.509905 6.791264 6.584769 11.501063 7.752011 32 H 7.065243 8.523287 7.758335 10.196106 8.081900 33 H 5.513817 7.235769 7.077430 11.541203 8.080797 34 H 2.487070 4.247615 3.239973 7.154529 3.849924 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771403 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895791 6.989014 42 H 7.629178 10.017870 9.635169 14.021385 10.651175 43 H 6.494814 8.699207 8.632917 13.637207 9.852183 44 H 3.084526 4.701681 4.655376 9.623950 5.808398 45 H 2.639350 3.937428 3.488359 7.937777 4.366360 46 H 2.766952 4.825271 4.180180 8.535951 5.059386 47 H 2.708478 4.544039 4.408398 9.406375 5.572290 48 H 3.437512 5.731067 5.398016 10.208950 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072025 7.944325 6.721467 27 C 8.778922 9.700907 9.456839 8.215260 7.112270 28 C 10.160013 11.086887 10.825917 9.566882 8.484558 29 C 10.891349 11.915808 11.783691 10.583933 9.423365 30 C 10.338816 11.457676 11.485942 10.383035 9.139455 31 C 8.975959 10.114211 10.197030 9.142627 7.870455 32 H 9.063826 9.640449 9.325054 8.370891 7.708371 33 H 9.088908 10.145661 10.312562 9.439499 8.297457 34 H 5.211310 6.095687 5.911730 4.755036 3.561306 35 H 6.809754 8.078270 8.404069 7.535917 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175293 8.797971 7.500605 6.496507 42 H 11.970986 12.987058 12.829925 11.611428 10.470461 43 H 11.047117 12.216795 12.330742 11.277974 10.004055 44 H 6.798470 7.973168 8.294922 7.509389 6.250579 45 H 5.390411 6.443734 6.649988 5.852891 4.671952 46 H 6.402444 7.386109 7.276831 6.131509 4.909840 47 H 6.746935 7.898894 8.071510 7.124718 5.824979 48 H 7.806377 8.904618 8.910022 7.800797 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021788 5.580475 6.189661 6.263522 33 H 3.351992 4.194576 4.598647 4.333556 3.507806 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003359 4.067588 36 H 7.256176 8.303598 9.581212 9.978869 9.133369 37 H 8.384166 9.227147 10.589932 11.205985 10.531332 38 H 10.109514 10.735391 12.121998 12.918961 12.413193 39 H 8.161397 8.249987 9.554441 10.666626 10.605896 40 H 5.879447 6.151850 7.507713 8.502117 8.313681 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170042 5.143302 5.207924 4.246176 45 H 3.452348 4.429830 5.663976 6.125460 5.460664 46 H 3.366831 3.676051 4.785579 5.527352 5.329238 47 H 4.011764 4.692772 5.618528 5.980021 5.464824 48 H 2.673025 3.128932 3.895741 4.275985 3.952109 31 32 33 34 35 31 C 0.000000 32 H 5.754667 0.000000 33 H 2.928614 4.162218 0.000000 34 H 4.428756 5.345881 5.239435 0.000000 35 H 2.810534 7.018927 4.429365 3.501464 0.000000 36 H 7.772548 9.375905 8.073372 5.288532 5.190382 37 H 9.151106 9.540842 9.183575 5.762772 6.831275 38 H 11.055697 10.494438 10.972971 7.133431 8.952035 39 H 9.437579 8.345547 9.794315 5.009854 8.069908 40 H 7.099976 7.115913 7.731541 2.712306 5.607644 41 H 3.369001 4.895037 4.887753 3.168942 4.475443 42 H 3.388169 6.862456 5.099373 6.928780 6.007669 43 H 2.136782 6.980180 3.773337 6.552503 4.550863 44 H 2.965737 5.171424 2.555157 3.555044 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338522 7.418689 6.388078 2.589286 3.061171 47 H 4.487496 8.573733 6.703956 3.865288 2.511671 48 H 3.169341 7.582934 5.753449 3.682281 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959108 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233167 7.430130 5.484237 42 H 11.040169 12.288476 13.994692 11.656085 9.531114 43 H 9.622548 11.154325 13.138537 11.555406 9.225219 44 H 5.559996 6.821406 8.793707 8.038927 5.805988 45 H 4.832786 5.592164 7.307126 6.366952 4.284349 46 H 5.849376 6.832549 8.404444 6.367490 4.052573 47 H 5.452308 6.919752 8.816138 7.554815 5.195234 48 H 6.739019 8.085529 9.890503 8.068975 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216902 4.706558 0.000000 45 H 4.472452 7.182922 6.133185 1.771101 0.000000 46 H 3.470377 6.488147 6.182155 4.678439 4.366056 47 H 4.829803 6.895934 6.073840 4.789399 4.920581 48 H 3.436562 5.175661 4.688117 4.427219 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393227163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1277 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1106 592. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.83D-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 0.000000663 0.000000740 0.000001954 2 9 -0.000000953 0.000000669 0.000001497 3 9 -0.000003171 -0.000000076 -0.000001174 4 8 -0.000000650 -0.000000130 -0.000000513 5 7 0.000000373 -0.000000207 -0.000000228 6 7 0.000000511 -0.000000485 -0.000001089 7 7 0.000000253 -0.000000356 -0.000000830 8 7 0.000000368 0.000000126 0.000000446 9 7 0.000002874 -0.000001207 -0.000002350 10 6 0.000000353 -0.000000551 -0.000001318 11 6 0.000000203 -0.000000015 -0.000000146 12 6 0.000000287 0.000000077 0.000000307 13 6 -0.000000581 0.000000158 0.000000222 14 6 -0.000000692 0.000000440 0.000000928 15 6 -0.000001523 0.000000528 0.000000862 16 6 0.000000098 0.000000309 0.000001041 17 6 0.000001341 0.000000336 0.000001404 18 6 0.000001104 0.000000145 0.000000586 19 6 0.000002922 -0.000001167 -0.000001486 20 6 0.000001476 -0.000000168 -0.000000009 21 6 0.000002256 -0.000000181 0.000000122 22 6 0.000002488 -0.000000413 -0.000000347 23 6 0.000002125 -0.000000661 -0.000001306 24 6 0.000001478 -0.000000678 -0.000001543 25 6 0.000001032 -0.000000405 -0.000000788 26 6 -0.000001336 0.000000223 0.000000209 27 6 -0.000001923 0.000000034 -0.000000520 28 6 -0.000002595 0.000000095 -0.000000525 29 6 -0.000002718 0.000000356 0.000000100 30 6 -0.000002154 0.000000566 0.000000749 31 6 -0.000001467 0.000000494 0.000000808 32 1 0.000000512 -0.000000838 -0.000001995 33 1 0.000000015 0.000000181 0.000000459 34 1 -0.000000231 -0.000000147 -0.000000462 35 1 -0.000000706 0.000000684 0.000001495 36 1 0.000001854 0.000000450 0.000001751 37 1 0.000002603 -0.000000015 0.000000780 38 1 0.000003269 -0.000000505 -0.000000224 39 1 0.000001176 -0.000000917 -0.000001953 40 1 0.000000478 -0.000000416 -0.000000899 41 1 -0.000001857 -0.000000161 -0.000001006 42 1 -0.000003264 0.000000411 0.000000058 43 1 -0.000002222 0.000000763 0.000001285 44 1 0.000000350 0.000000322 0.000000910 45 1 0.000000805 -0.000000017 0.000000190 46 1 -0.000001555 0.000000306 0.000000305 47 1 -0.000001575 0.000000724 0.000001382 48 1 -0.000002092 0.000000583 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000031 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 48 Trust test= 0.00D+00 RLast= 6.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00283 0.00330 0.00355 0.00741 Eigenvalues --- 0.00797 0.00967 0.01258 0.01534 0.01708 Eigenvalues --- 0.01823 0.01833 0.01901 0.02026 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02142 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02274 0.02415 Eigenvalues --- 0.02509 0.02870 0.03170 0.04086 0.04452 Eigenvalues --- 0.04878 0.05053 0.05499 0.05584 0.05624 Eigenvalues --- 0.05656 0.05910 0.06351 0.07012 0.07042 Eigenvalues --- 0.07966 0.08668 0.08799 0.09617 0.12800 Eigenvalues --- 0.14323 0.15507 0.15726 0.15947 0.15971 Eigenvalues --- 0.15996 0.15999 0.16002 0.16007 0.16018 Eigenvalues --- 0.16024 0.16042 0.16144 0.16495 0.16717 Eigenvalues --- 0.18785 0.19662 0.21046 0.22026 0.22081 Eigenvalues --- 0.22596 0.22813 0.23286 0.23400 0.23777 Eigenvalues --- 0.24195 0.24418 0.24816 0.24926 0.25023 Eigenvalues --- 0.25069 0.25314 0.25743 0.25972 0.26168 Eigenvalues --- 0.29470 0.29845 0.29970 0.30071 0.32752 Eigenvalues --- 0.33516 0.33816 0.34453 0.34531 0.34574 Eigenvalues --- 0.34596 0.34709 0.34894 0.35232 0.35394 Eigenvalues --- 0.35415 0.35447 0.35495 0.35527 0.35612 Eigenvalues --- 0.35906 0.35954 0.36107 0.36983 0.38336 Eigenvalues --- 0.39498 0.39843 0.41600 0.41993 0.42297 Eigenvalues --- 0.43386 0.44474 0.45175 0.45463 0.45793 Eigenvalues --- 0.46239 0.46677 0.46943 0.47134 0.47362 Eigenvalues --- 0.48066 0.48585 0.49325 0.49847 0.50425 Eigenvalues --- 0.51794 0.53134 0.53596 0.55182 0.58245 Eigenvalues --- 0.62871 0.64234 1.22553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.93166951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86903166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 -0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.585694D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738571 2 9 0 -1.792117 10.950681 2.998569 3 9 0 2.392195 9.331471 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290900 4.951933 6 7 0 2.381187 11.058500 5.299794 7 7 0 2.201310 12.985558 4.100832 8 7 0 -0.465049 7.306450 6.529157 9 7 0 3.549655 3.957797 12.089573 10 6 0 2.996019 12.106252 4.766360 11 6 0 1.007159 12.431278 4.235562 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056253 9.133933 4.228854 14 6 0 -1.259296 8.308582 4.411170 15 6 0 -1.275650 7.085632 3.495234 16 6 0 -1.414471 7.886307 5.842487 17 6 0 -2.156193 7.390676 8.102312 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480330 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235887 6.211280 10.098179 22 6 0 0.650156 5.591946 10.961430 23 6 0 1.880512 5.116420 10.478675 24 6 0 2.202509 5.273329 9.121862 25 6 0 1.306548 5.893565 8.267298 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726021 0.697729 29 6 0 0.416571 10.596553 0.150055 30 6 0 -0.652917 10.997896 0.943643 31 6 0 -0.751980 10.514492 2.237907 32 1 0 4.063768 12.241339 4.872825 33 1 0 0.067790 12.812406 3.857886 34 1 0 1.017034 7.871448 5.319917 35 1 0 -2.099518 8.960824 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176408 6.584224 10.491126 38 1 0 0.401655 5.475934 12.010856 39 1 0 3.152091 4.906134 8.747319 40 1 0 1.553623 6.009401 7.217665 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530884 10.951946 -0.867343 43 1 0 -1.406556 11.683256 0.573168 44 1 0 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6.233328 9.540335 5.019885 5.971915 18 C 2.547299 6.287950 8.828481 4.132214 5.500224 19 C 8.184359 11.527792 12.413671 8.052717 9.508185 20 C 3.979903 7.575448 9.564204 4.819980 6.289983 21 C 4.688167 8.676879 10.943331 6.174347 7.351192 22 C 6.063180 9.903933 11.764771 7.060383 8.293622 23 C 6.765697 10.172452 11.358470 6.843975 8.324457 24 C 6.302693 9.256569 10.037119 5.652623 7.405457 25 C 4.991020 7.933199 9.070868 4.507230 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393067 3.625805 2.350985 2.644828 3.600656 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776256 3.621843 2.355019 4.943897 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282516 5.963059 4.880883 3.124522 33 H 6.249443 2.768338 5.730695 4.668003 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439935 35 H 2.830699 2.321165 6.167272 3.359700 4.028570 36 H 2.443787 7.120743 10.616608 6.081292 6.871986 37 H 4.402294 8.693874 11.468704 6.694631 7.613451 38 H 6.754935 10.770646 12.823590 8.095955 9.171357 39 H 7.132912 9.696899 9.882576 5.815472 7.709032 40 H 4.943173 7.308283 8.040547 3.608610 5.765782 41 H 6.556540 4.514908 2.590488 2.250545 3.849057 42 H 8.807179 4.510168 2.597721 5.987685 5.855736 43 H 7.273371 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354951 6.374946 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260467 4.764007 5.508790 2.582880 5.225903 47 H 3.560654 4.512353 6.532817 3.917731 5.946499 48 H 4.658922 3.647348 4.814913 3.288936 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867266 6.727444 0.000000 9 N 9.893755 12.130065 7.632139 0.000000 10 C 1.326784 1.359290 6.174508 10.969652 0.000000 11 C 2.214739 1.323395 5.804468 11.830032 2.083976 12 C 2.449637 3.602192 3.330501 10.001051 3.476185 13 C 3.202529 4.410519 2.983763 10.039280 4.214952 14 C 4.648099 5.826338 2.474058 10.050533 5.714558 15 C 5.693204 6.874964 3.148099 10.340676 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198259 17 C 6.472624 8.142627 2.311250 7.761418 7.740189 18 C 5.758747 7.666807 1.378996 6.862174 7.075247 19 C 8.955894 11.199699 6.480316 1.169330 10.085152 20 C 6.254148 8.353205 2.458012 5.398636 7.563217 21 C 7.305416 9.370108 3.740298 4.834683 8.580454 22 C 8.058151 10.204870 4.881419 3.514291 9.290756 23 C 7.898088 10.134255 5.088868 2.592959 9.095749 24 C 6.936017 9.202675 4.239288 3.514646 8.141799 25 C 6.052891 8.273839 2.855860 4.836167 7.328599 26 C 3.627450 4.128083 4.442984 11.398888 4.236811 27 C 3.938616 4.399279 5.219839 11.626585 4.352665 28 C 4.901536 4.789192 6.568231 12.957637 4.994009 29 C 5.531088 4.949877 7.231527 14.015755 5.499366 30 C 5.309003 4.697366 6.697764 13.836776 5.399662 31 C 4.414503 4.277684 5.365509 12.591649 4.793149 32 H 2.100592 2.149088 6.899765 10.998311 1.081513 33 H 3.241465 2.154278 6.142895 12.581262 3.146189 34 H 3.466788 5.389137 1.994507 8.219432 4.707056 35 H 5.078487 5.890532 3.324509 10.951039 6.019456 36 H 7.361799 9.005473 3.354897 7.717473 8.610693 37 H 7.721759 9.655150 4.089601 5.638157 8.981920 38 H 8.951086 11.054487 5.843885 3.495831 10.157488 39 H 7.094457 9.368613 4.874983 3.496865 8.228857 40 H 5.464110 7.668175 2.496281 5.650549 6.727630 41 H 3.852265 4.743225 4.979529 10.854418 4.380453 42 H 6.439608 5.622158 8.306006 15.030395 6.256830 43 H 6.089197 5.211248 7.450951 14.726653 6.094625 44 H 3.298812 3.920956 3.823404 10.733808 4.121237 45 H 2.633367 4.225088 2.736705 9.026184 3.836807 46 H 5.626878 7.056317 2.955550 9.604668 6.695197 47 H 6.660224 7.841709 3.452997 10.520257 7.714842 48 H 5.888892 6.772119 4.155783 11.298427 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902143 2.551020 1.528009 0.000000 16 C 5.394744 2.910429 2.514639 1.500354 2.483938 17 C 7.096917 4.665277 4.789315 3.907877 4.700380 18 C 6.752873 4.300558 4.265348 3.664090 4.343551 19 C 10.826912 8.914957 8.947869 8.912784 9.234533 20 C 7.606808 5.292502 5.287870 4.924167 5.460151 21 C 8.637350 6.387472 6.563247 6.147203 6.741252 22 C 9.599022 7.465522 7.630594 7.343842 7.853911 23 C 9.656416 7.626101 7.650398 7.540750 7.912497 24 C 8.748774 6.738476 6.591829 6.586917 6.858643 25 C 7.686757 5.524766 5.326561 5.223561 5.555301 26 C 3.253412 2.522808 1.519442 2.531593 3.013064 27 C 3.903967 3.609516 2.533828 3.604106 3.642235 28 C 4.466524 4.745244 3.805811 4.752793 4.655475 29 C 4.517342 5.091936 4.348068 5.118637 5.136186 30 C 3.955650 4.385768 3.843162 4.429882 4.712136 31 C 3.280132 3.093576 2.554027 3.137910 3.689468 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697150 4.727760 5.893411 34 H 4.687001 2.642562 1.925458 2.489696 3.033707 35 H 4.658565 2.757439 2.164023 1.094443 2.151365 36 H 7.965159 5.605517 5.841309 4.944097 5.710826 37 H 8.836747 6.577912 6.872883 6.320296 7.014540 38 H 10.449816 8.352009 8.605801 8.278761 8.827248 39 H 9.032413 7.174330 6.919177 7.059686 7.206906 40 H 7.101555 4.990110 4.575785 4.590769 4.797870 41 H 4.395227 3.863437 2.732647 3.840181 3.756809 42 H 5.334313 6.139863 5.431544 6.168859 6.102788 43 H 4.449571 5.054803 4.690725 5.112766 5.449197 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800896 4.238791 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692845 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714121 1.404348 22 C 5.977488 4.391536 3.769246 2.450734 2.425956 23 C 6.326407 5.207142 4.269219 1.423629 2.805677 24 C 5.537554 4.951861 3.761043 2.450538 2.426243 25 C 4.153875 3.776127 2.485146 3.715151 1.403698 26 C 3.852214 6.211798 5.752967 10.333822 6.776736 27 C 4.871097 7.232941 6.580838 10.624569 7.423147 28 C 6.121775 8.517667 7.930991 11.973716 8.804290 29 C 6.565206 8.951824 8.557131 12.992520 9.576916 30 C 5.853258 8.155882 7.944979 12.764970 9.092812 31 C 4.509905 6.791265 6.584769 11.501064 7.752011 32 H 7.065242 8.523288 7.758335 10.196106 8.081900 33 H 5.513818 7.235773 7.077432 11.541207 8.080800 34 H 2.487070 4.247615 3.239973 7.154529 3.849924 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938410 37 H 4.833419 2.704955 2.726216 4.579836 2.163730 38 H 6.867095 5.048321 4.643288 2.673724 3.409289 39 H 6.178427 5.896343 4.631393 2.673817 3.409652 40 H 3.771402 4.056262 2.687110 4.590008 2.152376 41 H 4.901197 7.160615 6.328672 9.895791 6.989013 42 H 7.629178 10.017871 9.635169 14.021385 10.651175 43 H 6.494814 8.699207 8.632917 13.637208 9.852183 44 H 3.084527 4.701685 4.655380 9.623954 5.808401 45 H 2.639350 3.937430 3.488361 7.937780 4.366363 46 H 2.766952 4.825271 4.180180 8.535951 5.059386 47 H 2.708478 4.544037 4.408397 9.406374 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413208 1.384817 0.000000 26 C 8.072329 9.121005 9.072025 7.944324 6.721466 27 C 8.778922 9.700907 9.456838 8.215259 7.112269 28 C 10.160013 11.086887 10.825917 9.566881 8.484557 29 C 10.891349 11.915808 11.783691 10.583932 9.423364 30 C 10.338817 11.457677 11.485942 10.383034 9.139455 31 C 8.975959 10.114212 10.197031 9.142627 7.870455 32 H 9.063827 9.640451 9.325054 8.370889 7.708369 33 H 9.088913 10.145666 10.312566 9.439500 8.297458 34 H 5.211310 6.095687 5.911730 4.755035 3.561305 35 H 6.809754 8.078270 8.404069 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391071 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175293 8.797970 7.500604 6.496506 42 H 11.970986 12.987059 12.829925 11.611427 10.470461 43 H 11.047118 12.216796 12.330743 11.277973 10.004054 44 H 6.798475 7.973172 8.294925 7.509391 6.250581 45 H 5.390415 6.443738 6.649992 5.852893 4.671954 46 H 6.402443 7.386108 7.276830 6.131509 4.909839 47 H 6.746933 7.898893 8.071509 7.124717 5.824979 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021787 5.580476 6.189662 6.263524 33 H 3.351989 4.194571 4.598641 4.333551 3.507802 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303599 9.581212 9.978869 9.133369 37 H 8.384167 9.227148 10.589932 11.205986 10.531334 38 H 10.109515 10.735392 12.121999 12.918962 12.413195 39 H 8.161396 8.249986 9.554439 10.666625 10.605895 40 H 5.879445 6.151848 7.507712 8.502116 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329236 47 H 4.011764 4.692772 5.618528 5.980020 5.464823 48 H 2.673024 3.128932 3.895741 4.275984 3.952107 31 32 33 34 35 31 C 0.000000 32 H 5.754669 0.000000 33 H 2.928611 4.162217 0.000000 34 H 4.428755 5.345880 5.239434 0.000000 35 H 2.810533 7.018928 4.429365 3.501464 0.000000 36 H 7.772549 9.375907 8.073377 5.288532 5.190382 37 H 9.151107 9.540844 9.183581 5.762772 6.831275 38 H 11.055698 10.494440 10.972977 7.133432 8.952035 39 H 9.437578 8.345543 9.794315 5.009854 8.069907 40 H 7.099974 7.115909 7.731539 2.712304 5.607644 41 H 3.369001 4.895035 4.887748 3.168943 4.475444 42 H 3.388169 6.862458 5.099368 6.928780 6.007669 43 H 2.136782 6.980182 3.773334 6.552503 4.550862 44 H 2.965736 5.171424 2.555158 3.555044 2.462132 45 H 4.145812 4.707919 3.724615 2.418497 3.245465 46 H 4.338521 7.418688 6.388076 2.589287 3.061171 47 H 4.487495 8.573732 6.703955 3.865288 2.511671 48 H 3.169339 7.582934 5.753446 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959108 4.305839 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233167 7.430128 5.484235 42 H 11.040170 12.288477 13.994693 11.656083 9.531112 43 H 9.622549 11.154326 13.138538 11.555405 9.225217 44 H 5.560000 6.821411 8.793712 8.038929 5.805989 45 H 4.832788 5.592168 7.307130 6.366953 4.284349 46 H 5.849375 6.832548 8.404443 6.367489 4.052573 47 H 5.452307 6.919750 8.816136 7.554815 5.195234 48 H 6.739018 8.085528 9.890502 8.068975 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470378 6.488146 6.182153 4.678439 4.366057 47 H 4.829804 6.895933 6.073839 4.789399 4.920581 48 H 3.436564 5.175660 4.688115 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393397192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000003 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 911 683. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2026 997. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 3 cycles NFock= 3 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 0.000000692 0.000000603 0.000001906 2 9 -0.000000916 0.000000690 0.000001447 3 9 -0.000003147 -0.000000088 -0.000001193 4 8 -0.000000645 -0.000000121 -0.000000540 5 7 0.000000332 -0.000000129 -0.000000259 6 7 0.000000486 -0.000000444 -0.000001035 7 7 0.000000224 -0.000000342 -0.000000777 8 7 0.000000359 0.000000103 0.000000344 9 7 0.000003013 -0.000001259 -0.000002209 10 6 0.000000461 -0.000000577 -0.000001397 11 6 0.000000160 -0.000000081 -0.000000120 12 6 0.000000268 0.000000101 0.000000308 13 6 -0.000000627 0.000000133 0.000000198 14 6 -0.000000672 0.000000466 0.000000961 15 6 -0.000001533 0.000000511 0.000000882 16 6 0.000000070 0.000000435 0.000000996 17 6 0.000001314 0.000000447 0.000001442 18 6 0.000001040 0.000000093 0.000000625 19 6 0.000002262 -0.000000794 -0.000002140 20 6 0.000001500 -0.000000188 0.000000015 21 6 0.000002298 -0.000000239 0.000000268 22 6 0.000002868 -0.000000561 -0.000000467 23 6 0.000002340 -0.000000778 -0.000001079 24 6 0.000001421 -0.000000738 -0.000001124 25 6 0.000001166 -0.000000476 -0.000000749 26 6 -0.000001353 0.000000229 0.000000159 27 6 -0.000001939 0.000000044 -0.000000492 28 6 -0.000002601 0.000000108 -0.000000524 29 6 -0.000002732 0.000000365 0.000000101 30 6 -0.000002159 0.000000560 0.000000784 31 6 -0.000001482 0.000000476 0.000000794 32 1 0.000000522 -0.000000832 -0.000001987 33 1 0.000000038 0.000000173 0.000000477 34 1 -0.000000240 -0.000000155 -0.000000458 35 1 -0.000000677 0.000000651 0.000001515 36 1 0.000001863 0.000000464 0.000001766 37 1 0.000002575 0.000000004 0.000000771 38 1 0.000003243 -0.000000470 -0.000000313 39 1 0.000001092 -0.000000874 -0.000001975 40 1 0.000000468 -0.000000409 -0.000000941 41 1 -0.000001850 -0.000000171 -0.000001000 42 1 -0.000003264 0.000000411 0.000000055 43 1 -0.000002218 0.000000762 0.000001282 44 1 0.000000396 0.000000307 0.000000931 45 1 0.000000805 -0.000000022 0.000000195 46 1 -0.000001553 0.000000302 0.000000303 47 1 -0.000001573 0.000000723 0.000001381 48 1 -0.000002094 0.000000589 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000039 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 49 Trust test= 0.00D+00 RLast= 6.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00284 0.00330 0.00355 0.00742 Eigenvalues --- 0.00798 0.00967 0.01259 0.01535 0.01709 Eigenvalues --- 0.01823 0.01833 0.01901 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02141 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02274 0.02417 Eigenvalues --- 0.02509 0.02875 0.03177 0.04097 0.04451 Eigenvalues --- 0.04878 0.05051 0.05501 0.05584 0.05624 Eigenvalues --- 0.05654 0.05911 0.06362 0.07010 0.07043 Eigenvalues --- 0.07969 0.08671 0.08793 0.09613 0.12815 Eigenvalues --- 0.14318 0.15507 0.15727 0.15944 0.15972 Eigenvalues --- 0.15996 0.15999 0.16002 0.16007 0.16018 Eigenvalues --- 0.16024 0.16043 0.16145 0.16497 0.16719 Eigenvalues --- 0.18782 0.19664 0.21044 0.22026 0.22077 Eigenvalues --- 0.22585 0.22817 0.23289 0.23400 0.23777 Eigenvalues --- 0.24202 0.24428 0.24821 0.24925 0.25022 Eigenvalues --- 0.25069 0.25318 0.25743 0.25971 0.26160 Eigenvalues --- 0.29475 0.29849 0.29976 0.30067 0.32739 Eigenvalues --- 0.33510 0.33824 0.34452 0.34531 0.34573 Eigenvalues --- 0.34596 0.34712 0.34895 0.35232 0.35395 Eigenvalues --- 0.35414 0.35447 0.35493 0.35527 0.35608 Eigenvalues --- 0.35898 0.35954 0.36104 0.36983 0.38304 Eigenvalues --- 0.39508 0.39863 0.41592 0.42102 0.42300 Eigenvalues --- 0.43387 0.44489 0.45173 0.45468 0.45742 Eigenvalues --- 0.46268 0.46677 0.46943 0.47129 0.47365 Eigenvalues --- 0.48068 0.48596 0.49331 0.49852 0.50387 Eigenvalues --- 0.51792 0.53139 0.53594 0.55181 0.58255 Eigenvalues --- 0.62882 0.64234 1.22586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.58877442D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86633043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 -0.00000 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3.13817 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D87 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D88 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D89 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D92 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D93 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D94 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12467 0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01465 0.00000 0.00000 0.00000 0.00000 0.01465 D103 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D104 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D105 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D106 3.12420 -0.00000 0.00000 0.00000 0.00000 3.12420 D107 -3.10986 0.00000 0.00000 0.00000 0.00000 -3.10986 D108 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D118 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 -0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.520419D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738570 2 9 0 -1.792116 10.950682 2.998570 3 9 0 2.392195 9.331471 -0.056333 4 8 0 1.183377 8.321441 4.471858 5 7 0 1.088361 11.290899 4.951934 6 7 0 2.381188 11.058499 5.299794 7 7 0 2.201309 12.985559 4.100835 8 7 0 -0.465050 7.306449 6.529156 9 7 0 3.549655 3.957801 12.089574 10 6 0 2.996019 12.106252 4.766361 11 6 0 1.007158 12.431279 4.235565 12 6 0 0.044747 10.326655 5.221221 13 6 0 0.056253 9.133932 4.228854 14 6 0 -1.259297 8.308581 4.411169 15 6 0 -1.275651 7.085631 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390677 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797043 4.480332 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211283 10.098179 22 6 0 0.650157 5.591949 10.961430 23 6 0 1.880512 5.116421 10.478675 24 6 0 2.202508 5.273328 9.121862 25 6 0 1.306547 5.893563 8.267298 26 6 0 0.173483 9.633880 2.798814 27 6 0 1.244990 9.243916 1.993883 28 6 0 1.346516 9.726022 0.697728 29 6 0 0.416572 10.596554 0.150055 30 6 0 -0.652916 10.997898 0.943643 31 6 0 -0.751979 10.514492 2.237908 32 1 0 4.063767 12.241339 4.872824 33 1 0 0.067788 12.812407 3.857890 34 1 0 1.017034 7.871446 5.319915 35 1 0 -2.099518 8.960824 4.153463 36 1 0 -2.712612 7.262048 9.019503 37 1 0 -1.176406 6.584227 10.491126 38 1 0 0.401656 5.475938 12.010857 39 1 0 3.152090 4.906132 8.747318 40 1 0 1.553622 6.009397 7.217664 41 1 0 1.993614 8.567766 2.386722 42 1 0 0.530885 10.951947 -0.867343 43 1 0 -1.406555 11.683258 0.573168 44 1 0 -0.909220 10.856111 5.179704 45 1 0 0.184521 9.948816 6.236749 46 1 0 -0.415561 6.444537 3.702509 47 1 0 -2.186794 6.502494 3.646026 48 1 0 -1.233890 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391424 3.496931 5.533721 3.009515 0.000000 6 N 6.203573 4.766940 5.627685 3.100276 1.358830 7 N 7.519478 4.615533 5.538126 4.788302 2.198839 8 N 2.566730 5.244672 7.458768 2.824889 4.558131 9 N 9.350721 12.652322 13.331883 9.092317 10.525123 10 C 7.376777 5.233226 5.596640 4.206804 2.082882 11 C 6.326999 3.399743 5.472433 4.120395 1.349164 12 C 3.972387 2.950195 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043030 5.859886 2.443461 3.833816 15 C 3.767982 3.930907 5.577679 2.920246 5.039326 16 C 1.742243 4.197723 7.167654 2.969306 4.318392 17 C 1.712261 6.233327 9.540335 5.019885 5.971913 18 C 2.547299 6.287950 8.828481 4.132214 5.500223 19 C 8.184358 11.527790 12.413671 8.052716 9.508182 20 C 3.979903 7.575448 9.564204 4.819980 6.289982 21 C 4.688167 8.676878 10.943331 6.174347 7.351189 22 C 6.063180 9.903932 11.764770 7.060382 8.293618 23 C 6.765696 10.172451 11.358470 6.843975 8.324455 24 C 6.302693 9.256570 10.037120 5.652624 7.405457 25 C 4.991020 7.933200 9.070869 4.507230 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393066 3.625805 2.350985 2.644828 3.600657 28 C 7.550895 4.079789 1.348229 4.030325 4.540237 29 C 7.776256 3.621843 2.355019 4.943896 4.898108 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282515 5.963059 4.880884 3.124522 33 H 6.249441 2.768338 5.730700 4.668005 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439936 35 H 2.830699 2.321166 6.167272 3.359700 4.028570 36 H 2.443787 7.120742 10.616608 6.081292 6.871983 37 H 4.402294 8.693873 11.468703 6.694631 7.613448 38 H 6.754935 10.770644 12.823589 8.095954 9.171354 39 H 7.132912 9.696900 9.882578 5.815473 7.709032 40 H 4.943174 7.308284 8.040548 3.608612 5.765784 41 H 6.556540 4.514908 2.590488 2.250545 3.849058 42 H 8.807179 4.510168 2.597721 5.987685 5.855736 43 H 7.273372 2.562791 4.511947 5.762754 5.054912 44 H 3.719416 2.354951 6.374947 3.362225 2.057000 45 H 3.611835 3.923855 6.697598 2.600174 2.066123 46 H 4.260467 4.764009 5.508790 2.582880 5.225904 47 H 3.560654 4.512355 6.532817 3.917731 5.946499 48 H 4.658922 3.647350 4.814913 3.288936 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867266 6.727444 0.000000 9 N 9.893753 12.130062 7.632139 0.000000 10 C 1.326784 1.359290 6.174508 10.969650 0.000000 11 C 2.214739 1.323395 5.804467 11.830029 2.083976 12 C 2.449637 3.602192 3.330501 10.001048 3.476186 13 C 3.202529 4.410519 2.983763 10.039278 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693205 6.874965 3.148099 10.340676 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198259 17 C 6.472623 8.142625 2.311250 7.761417 7.740188 18 C 5.758747 7.666806 1.378996 6.862173 7.075246 19 C 8.955892 11.199697 6.480316 1.169330 10.085150 20 C 6.254147 8.353204 2.458013 5.398635 7.563216 21 C 7.305414 9.370105 3.740298 4.834682 8.580452 22 C 8.058149 10.204867 4.881419 3.514290 9.290754 23 C 7.898087 10.134252 5.088868 2.592959 9.095748 24 C 6.936017 9.202675 4.239289 3.514645 8.141800 25 C 6.052891 8.273839 2.855860 4.836166 7.328600 26 C 3.627450 4.128084 4.442985 11.398887 4.236811 27 C 3.938616 4.399282 5.219839 11.626584 4.352666 28 C 4.901535 4.789195 6.568231 12.957636 4.994009 29 C 5.531087 4.949878 7.231527 14.015754 5.499365 30 C 5.309002 4.697367 6.697764 13.836775 5.399661 31 C 4.414502 4.277684 5.365509 12.591648 4.793148 32 H 2.100593 2.149089 6.899766 10.998309 1.081513 33 H 3.241465 2.154278 6.142894 12.581258 3.146189 34 H 3.466789 5.389138 1.994507 8.219432 4.707057 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361798 9.005469 3.354897 7.717472 8.610691 37 H 7.721756 9.655145 4.089601 5.638156 8.981917 38 H 8.951083 11.054483 5.843885 3.495831 10.157485 39 H 7.094458 9.368614 4.874983 3.496864 8.228859 40 H 5.464112 7.668178 2.496281 5.650548 6.727632 41 H 3.852265 4.743228 4.979529 10.854418 4.380454 42 H 6.439607 5.622160 8.306006 15.030394 6.256830 43 H 6.089195 5.211247 7.450951 14.726652 6.094624 44 H 3.298812 3.920955 3.823403 10.733804 4.121237 45 H 2.633368 4.225088 2.736704 9.026181 3.836808 46 H 5.626879 7.056319 2.955550 9.604668 6.695198 47 H 6.660224 7.841710 3.452997 10.520257 7.714843 48 H 5.888892 6.772120 4.155783 11.298427 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859629 3.902143 2.551020 1.528009 0.000000 16 C 5.394744 2.910428 2.514639 1.500354 2.483938 17 C 7.096914 4.665275 4.789314 3.907877 4.700381 18 C 6.752871 4.300557 4.265348 3.664090 4.343551 19 C 10.826909 8.914954 8.947868 8.912783 9.234533 20 C 7.606806 5.292500 5.287870 4.924168 5.460151 21 C 8.637347 6.387470 6.563247 6.147203 6.741253 22 C 9.599018 7.465519 7.630593 7.343842 7.853911 23 C 9.656413 7.626099 7.650397 7.540749 7.912497 24 C 8.748773 6.738475 6.591829 6.586917 6.858643 25 C 7.686757 5.524765 5.326561 5.223561 5.555301 26 C 3.253414 2.522808 1.519442 2.531593 3.013065 27 C 3.903970 3.609517 2.533828 3.604106 3.642235 28 C 4.466527 4.745244 3.805811 4.752793 4.655475 29 C 4.517344 5.091937 4.348068 5.118638 5.136186 30 C 3.955651 4.385769 3.843162 4.429883 4.712137 31 C 3.280132 3.093576 2.554027 3.137911 3.689470 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835165 3.697151 4.727760 5.893412 34 H 4.687002 2.642562 1.925458 2.489696 3.033706 35 H 4.658565 2.757440 2.164023 1.094442 2.151365 36 H 7.965155 5.605515 5.841308 4.944097 5.710827 37 H 8.836742 6.577909 6.872882 6.320296 7.014541 38 H 10.449811 8.352005 8.605800 8.278760 8.827249 39 H 9.032413 7.174330 6.919178 7.059687 7.206907 40 H 7.101556 4.990110 4.575786 4.590770 4.797870 41 H 4.395230 3.863438 2.732647 3.840181 3.756808 42 H 5.334315 6.139863 5.431544 6.168859 6.102789 43 H 4.449572 5.054803 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176516 4.193949 2.780736 2.165352 1.092575 47 H 6.760131 4.699491 3.506481 2.169711 1.092231 48 H 5.800898 4.238791 2.808611 2.169914 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485147 3.715150 1.403698 26 C 3.852214 6.211798 5.752967 10.333821 6.776735 27 C 4.871097 7.232941 6.580838 10.624568 7.423147 28 C 6.121775 8.517667 7.930991 11.973716 8.804290 29 C 6.565206 8.951824 8.557131 12.992519 9.576916 30 C 5.853258 8.155882 7.944979 12.764969 9.092812 31 C 4.509905 6.791264 6.584769 11.501063 7.752011 32 H 7.065243 8.523287 7.758335 10.196105 8.081899 33 H 5.513817 7.235769 7.077430 11.541203 8.080797 34 H 2.487070 4.247615 3.239973 7.154528 3.849924 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771403 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895790 6.989014 42 H 7.629179 10.017871 9.635169 14.021384 10.651175 43 H 6.494814 8.699207 8.632917 13.637207 9.852183 44 H 3.084526 4.701682 4.655377 9.623950 5.808398 45 H 2.639350 3.937428 3.488359 7.937777 4.366361 46 H 2.766952 4.825271 4.180180 8.535951 5.059386 47 H 2.708478 4.544039 4.408398 9.406374 5.572290 48 H 3.437512 5.731067 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072025 7.944324 6.721467 27 C 8.778922 9.700907 9.456838 8.215260 7.112270 28 C 10.160013 11.086886 10.825917 9.566882 8.484558 29 C 10.891349 11.915808 11.783691 10.583933 9.423365 30 C 10.338817 11.457676 11.485941 10.383035 9.139455 31 C 8.975959 10.114211 10.197030 9.142627 7.870455 32 H 9.063826 9.640449 9.325054 8.370890 7.708371 33 H 9.088909 10.145662 10.312563 9.439499 8.297457 34 H 5.211310 6.095687 5.911730 4.755036 3.561306 35 H 6.809754 8.078270 8.404068 7.535917 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175292 8.797970 7.500605 6.496507 42 H 11.970986 12.987058 12.829925 11.611428 10.470461 43 H 11.047117 12.216795 12.330742 11.277974 10.004055 44 H 6.798471 7.973169 8.294922 7.509389 6.250579 45 H 5.390411 6.443735 6.649989 5.852891 4.671953 46 H 6.402444 7.386109 7.276831 6.131509 4.909840 47 H 6.746935 7.898894 8.071510 7.124718 5.824979 48 H 7.806377 8.904618 8.910022 7.800797 6.525187 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021788 5.580475 6.189661 6.263522 33 H 3.351991 4.194574 4.598646 4.333555 3.507805 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303599 9.581212 9.978869 9.133369 37 H 8.384166 9.227147 10.589932 11.205985 10.531332 38 H 10.109514 10.735391 12.121998 12.918961 12.413194 39 H 8.161397 8.249987 9.554440 10.666626 10.605896 40 H 5.879447 6.151850 7.507713 8.502117 8.313681 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170042 5.143302 5.207923 4.246176 45 H 3.452347 4.429830 5.663976 6.125460 5.460664 46 H 3.366830 3.676051 4.785579 5.527352 5.329237 47 H 4.011764 4.692772 5.618529 5.980021 5.464824 48 H 2.673025 3.128932 3.895741 4.275985 3.952109 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928613 4.162218 0.000000 34 H 4.428756 5.345881 5.239435 0.000000 35 H 2.810534 7.018928 4.429365 3.501464 0.000000 36 H 7.772548 9.375905 8.073373 5.288532 5.190382 37 H 9.151106 9.540841 9.183576 5.762771 6.831275 38 H 11.055697 10.494437 10.972971 7.133431 8.952035 39 H 9.437579 8.345546 9.794315 5.009854 8.069908 40 H 7.099976 7.115912 7.731541 2.712306 5.607644 41 H 3.369001 4.895036 4.887751 3.168942 4.475443 42 H 3.388169 6.862456 5.099372 6.928780 6.007669 43 H 2.136782 6.980180 3.773336 6.552503 4.550863 44 H 2.965737 5.171424 2.555157 3.555044 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338522 7.418688 6.388078 2.589286 3.061171 47 H 4.487496 8.573733 6.703956 3.865288 2.511671 48 H 3.169340 7.582934 5.753448 3.682281 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925515 10.233167 7.430129 5.484237 42 H 11.040170 12.288476 13.994692 11.656085 9.531114 43 H 9.622549 11.154325 13.138537 11.555406 9.225219 44 H 5.559997 6.821406 8.793708 8.038927 5.805989 45 H 4.832786 5.592164 7.307126 6.366952 4.284349 46 H 5.849376 6.832549 8.404444 6.367490 4.052573 47 H 5.452308 6.919752 8.816138 7.554816 5.195234 48 H 6.739019 8.085529 9.890503 8.068975 5.695842 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632895 6.216901 4.706558 0.000000 45 H 4.472452 7.182922 6.133185 1.771101 0.000000 46 H 3.470378 6.488147 6.182154 4.678439 4.366056 47 H 4.829803 6.895934 6.073840 4.789399 4.920581 48 H 3.436563 5.175661 4.688117 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393478791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000003 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2389 2192. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.69D-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 0.000000613 0.000000736 0.000001939 2 9 -0.000000980 0.000000688 0.000001508 3 9 -0.000003192 -0.000000069 -0.000001162 4 8 -0.000000661 -0.000000126 -0.000000518 5 7 0.000000428 -0.000000273 -0.000000169 6 7 0.000000503 -0.000000441 -0.000001109 7 7 0.000000318 -0.000000332 -0.000000822 8 7 0.000000333 0.000000126 0.000000448 9 7 0.000002942 -0.000001250 -0.000002279 10 6 0.000000317 -0.000000597 -0.000001316 11 6 0.000000168 0.000000003 -0.000000171 12 6 0.000000284 0.000000079 0.000000308 13 6 -0.000000578 0.000000144 0.000000230 14 6 -0.000000688 0.000000447 0.000000916 15 6 -0.000001521 0.000000524 0.000000864 16 6 0.000000182 0.000000292 0.000001093 17 6 0.000001302 0.000000362 0.000001442 18 6 0.000001133 0.000000171 0.000000444 19 6 0.000002476 -0.000000865 -0.000001928 20 6 0.000001478 -0.000000165 -0.000000041 21 6 0.000002243 -0.000000217 0.000000307 22 6 0.000002836 -0.000000553 -0.000000456 23 6 0.000002310 -0.000000782 -0.000001135 24 6 0.000001391 -0.000000720 -0.000001179 25 6 0.000001188 -0.000000477 -0.000000806 26 6 -0.000001294 0.000000189 0.000000205 27 6 -0.000001924 0.000000047 -0.000000542 28 6 -0.000002593 0.000000090 -0.000000510 29 6 -0.000002687 0.000000338 0.000000098 30 6 -0.000002156 0.000000582 0.000000715 31 6 -0.000001469 0.000000483 0.000000814 32 1 0.000000505 -0.000000834 -0.000001995 33 1 -0.000000015 0.000000196 0.000000447 34 1 -0.000000239 -0.000000140 -0.000000470 35 1 -0.000000709 0.000000685 0.000001496 36 1 0.000001841 0.000000448 0.000001777 37 1 0.000002560 0.000000007 0.000000766 38 1 0.000003224 -0.000000471 -0.000000290 39 1 0.000001110 -0.000000877 -0.000001990 40 1 0.000000455 -0.000000400 -0.000000924 41 1 -0.000001865 -0.000000157 -0.000001005 42 1 -0.000003269 0.000000413 0.000000060 43 1 -0.000002230 0.000000767 0.000001286 44 1 0.000000347 0.000000328 0.000000911 45 1 0.000000804 -0.000000018 0.000000188 46 1 -0.000001555 0.000000307 0.000000306 47 1 -0.000001576 0.000000724 0.000001383 48 1 -0.000002092 0.000000585 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000030 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 50 Trust test= 0.00D+00 RLast= 5.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00281 0.00329 0.00355 0.00742 Eigenvalues --- 0.00798 0.00968 0.01259 0.01535 0.01708 Eigenvalues --- 0.01824 0.01837 0.01902 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02141 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02274 0.02416 Eigenvalues --- 0.02510 0.02875 0.03177 0.04111 0.04453 Eigenvalues --- 0.04879 0.05045 0.05500 0.05584 0.05624 Eigenvalues --- 0.05657 0.05911 0.06362 0.07011 0.07046 Eigenvalues --- 0.07972 0.08672 0.08797 0.09610 0.12826 Eigenvalues --- 0.14329 0.15505 0.15729 0.15941 0.15977 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16024 0.16043 0.16147 0.16498 0.16722 Eigenvalues --- 0.18787 0.19666 0.21046 0.22026 0.22081 Eigenvalues --- 0.22590 0.22813 0.23297 0.23402 0.23779 Eigenvalues --- 0.24205 0.24418 0.24826 0.24928 0.25022 Eigenvalues --- 0.25069 0.25325 0.25750 0.25960 0.26167 Eigenvalues --- 0.29472 0.29835 0.29981 0.30069 0.32724 Eigenvalues --- 0.33515 0.33823 0.34451 0.34531 0.34572 Eigenvalues --- 0.34596 0.34710 0.34893 0.35233 0.35394 Eigenvalues --- 0.35420 0.35447 0.35492 0.35527 0.35610 Eigenvalues --- 0.35900 0.35954 0.36102 0.36993 0.38315 Eigenvalues --- 0.39510 0.39828 0.41600 0.42125 0.42300 Eigenvalues --- 0.43390 0.44501 0.45175 0.45467 0.45780 Eigenvalues --- 0.46286 0.46677 0.46943 0.47143 0.47367 Eigenvalues --- 0.48070 0.48620 0.49328 0.49848 0.50425 Eigenvalues --- 0.51798 0.53143 0.53593 0.55185 0.58265 Eigenvalues --- 0.62867 0.64233 1.22581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.28878083D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87703433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02280 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96935 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92640 -0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A33 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98744 0.00000 0.00000 0.00000 0.00000 1.98744 A40 2.14162 -0.00000 0.00000 -0.00000 -0.00000 2.14162 A41 2.15411 -0.00000 0.00000 0.00000 0.00000 2.15411 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A44 2.24937 0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A52 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A57 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 -0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 A69 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A71 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 -0.00000 0.00000 -0.00000 -0.00000 2.06899 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13932 0.00000 0.00000 0.00000 0.00000 2.13932 A75 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 -0.00000 0.00000 -0.00000 -0.00000 2.12012 A78 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A79 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 0.00000 0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D2 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D3 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D4 -3.12171 0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23517 0.00000 0.00000 0.00000 0.00000 1.23517 D6 -0.86150 -0.00000 0.00000 -0.00000 -0.00000 -0.86150 D7 -2.95682 -0.00000 0.00000 -0.00000 -0.00000 -2.95682 D8 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D9 3.04158 0.00000 0.00000 -0.00000 -0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D11 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D12 -3.03461 0.00000 0.00000 0.00000 0.00000 -3.03461 D13 0.12505 -0.00000 0.00000 0.00000 0.00000 0.12505 D14 -1.34124 -0.00000 0.00000 -0.00000 -0.00000 -1.34125 D15 2.80522 0.00000 0.00000 -0.00000 -0.00000 2.80522 D16 0.76722 -0.00000 0.00000 -0.00000 -0.00000 0.76722 D17 1.66816 -0.00000 0.00000 -0.00000 -0.00000 1.66815 D18 -0.46856 0.00000 0.00000 -0.00000 -0.00000 -0.46856 D19 -2.50656 -0.00000 0.00000 -0.00000 -0.00000 -2.50656 D20 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D21 3.12649 0.00000 0.00000 0.00000 0.00000 3.12649 D22 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13337 -0.00000 0.00000 -0.00000 -0.00000 -3.13337 D24 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D25 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D26 -0.00517 0.00000 0.00000 0.00000 0.00000 -0.00516 D27 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D28 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D29 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D30 1.22752 -0.00000 0.00000 -0.00000 -0.00000 1.22752 D31 -2.94406 -0.00000 0.00000 -0.00000 -0.00000 -2.94406 D32 -0.82489 -0.00000 0.00000 -0.00000 -0.00000 -0.82489 D33 -2.95181 -0.00000 0.00000 -0.00000 -0.00000 -2.95181 D34 -0.84020 -0.00000 0.00000 -0.00000 -0.00000 -0.84021 D35 1.27896 -0.00000 0.00000 -0.00000 -0.00000 1.27896 D36 -0.87108 0.00000 0.00000 -0.00000 -0.00000 -0.87108 D37 1.24053 0.00000 0.00000 -0.00000 -0.00000 1.24053 D38 -2.92349 -0.00000 0.00000 -0.00000 -0.00000 -2.92349 D39 -0.99613 -0.00000 0.00000 -0.00000 -0.00000 -0.99613 D40 1.14326 -0.00000 0.00000 -0.00000 -0.00000 1.14326 D41 -3.08191 -0.00000 0.00000 -0.00000 -0.00000 -3.08191 D42 -3.10145 -0.00000 0.00000 -0.00000 -0.00000 -3.10146 D43 -0.96206 -0.00000 0.00000 -0.00000 -0.00000 -0.96206 D44 1.09595 -0.00000 0.00000 -0.00000 -0.00000 1.09595 D45 1.06174 0.00000 0.00000 -0.00000 -0.00000 1.06174 D46 -3.08205 -0.00000 0.00000 -0.00000 -0.00000 -3.08205 D47 -1.02404 0.00000 0.00000 -0.00000 -0.00000 -1.02404 D48 0.02238 -0.00000 0.00000 -0.00000 -0.00000 0.02238 D49 -3.09520 -0.00000 0.00000 -0.00000 -0.00000 -3.09520 D50 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 D51 -1.01160 -0.00000 0.00000 -0.00000 -0.00000 -1.01160 D52 -2.07282 -0.00000 0.00000 -0.00000 -0.00000 -2.07282 D53 1.09278 -0.00000 0.00000 -0.00000 -0.00000 1.09278 D54 1.02195 -0.00000 0.00000 -0.00000 -0.00000 1.02195 D55 3.11830 -0.00000 0.00000 -0.00000 -0.00000 3.11830 D56 -1.07090 -0.00000 0.00000 -0.00000 -0.00000 -1.07091 D57 -1.11825 0.00000 0.00000 -0.00000 -0.00000 -1.11825 D58 0.97809 0.00000 0.00000 -0.00000 -0.00000 0.97809 D59 3.07207 0.00000 0.00000 -0.00000 -0.00000 3.07207 D60 3.09276 -0.00000 0.00000 -0.00000 -0.00000 3.09276 D61 -1.09409 -0.00000 0.00000 -0.00000 -0.00000 -1.09409 D62 0.99990 -0.00000 0.00000 -0.00000 -0.00000 0.99990 D63 2.28003 0.00000 0.00000 0.00000 0.00000 2.28004 D64 -0.86691 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.12467 D102 0.01465 0.00000 0.00000 0.00000 0.00000 0.01465 D103 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13348 D105 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D106 3.12420 0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 -0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D113 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.179827D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121093 6.738571 2 9 0 -1.792118 10.950681 2.998569 3 9 0 2.392195 9.331472 -0.056331 4 8 0 1.183376 8.321442 4.471859 5 7 0 1.088361 11.290899 4.951933 6 7 0 2.381187 11.058498 5.299797 7 7 0 2.201313 12.985555 4.100833 8 7 0 -0.465050 7.306450 6.529157 9 7 0 3.549656 3.957801 12.089572 10 6 0 2.996020 12.106250 4.766363 11 6 0 1.007161 12.431277 4.235561 12 6 0 0.044746 10.326656 5.221220 13 6 0 0.056252 9.133933 4.228854 14 6 0 -1.259297 8.308582 4.411170 15 6 0 -1.275651 7.085632 3.495234 16 6 0 -1.414471 7.886307 5.842487 17 6 0 -2.156194 7.390675 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480332 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211280 10.098179 22 6 0 0.650157 5.591946 10.961429 23 6 0 1.880513 5.116422 10.478674 24 6 0 2.202510 5.273331 9.121862 25 6 0 1.306549 5.893566 8.267298 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244990 9.243917 1.993884 28 6 0 1.346516 9.726022 0.697729 29 6 0 0.416571 10.596553 0.150055 30 6 0 -0.652917 10.997897 0.943643 31 6 0 -0.751981 10.514491 2.237907 32 1 0 4.063769 12.241336 4.872828 33 1 0 0.067793 12.812405 3.857884 34 1 0 1.017033 7.871448 5.319917 35 1 0 -2.099519 8.960825 4.153464 36 1 0 -2.712613 7.262045 9.019503 37 1 0 -1.176408 6.584222 10.491126 38 1 0 0.401655 5.475933 12.010855 39 1 0 3.152092 4.906138 8.747319 40 1 0 1.553624 6.009403 7.217665 41 1 0 1.993614 8.567768 2.386723 42 1 0 0.530885 10.951946 -0.867343 43 1 0 -1.406556 11.683256 0.573167 44 1 0 -0.909220 10.856114 5.179702 45 1 0 0.184519 9.948818 6.236749 46 1 0 -0.415562 6.444538 3.702509 47 1 0 -2.186795 6.502495 3.646027 48 1 0 -1.233891 7.388921 2.445946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391425 3.496933 5.533720 3.009514 0.000000 6 N 6.203573 4.766943 5.627686 3.100275 1.358829 7 N 7.519480 4.615538 5.538120 4.788299 2.198839 8 N 2.566730 5.244672 7.458768 2.824888 4.558131 9 N 9.350720 12.652323 13.331880 9.092316 10.525122 10 C 7.376778 5.233230 5.596640 4.206802 2.082882 11 C 6.327003 3.399746 5.472427 4.120392 1.349165 12 C 3.972388 2.950196 5.861182 2.424645 1.446171 13 C 4.000649 2.868910 4.884513 1.410532 2.498118 14 C 2.848032 3.043029 5.859887 2.443461 3.833816 15 C 3.767981 3.930905 5.577679 2.920246 5.039325 16 C 1.742243 4.197723 7.167654 2.969305 4.318392 17 C 1.712261 6.233328 9.540335 5.019884 5.971915 18 C 2.547299 6.287951 8.828481 4.132214 5.500224 19 C 8.184358 11.527791 12.413669 8.052715 9.508182 20 C 3.979903 7.575449 9.564203 4.819980 6.289982 21 C 4.688167 8.676880 10.943331 6.174347 7.351191 22 C 6.063180 9.903933 11.764770 7.060382 8.293620 23 C 6.765697 10.172452 11.358469 6.843974 8.324455 24 C 6.302694 9.256569 10.037118 5.652623 7.405455 25 C 4.991021 7.933200 9.070867 4.507229 6.338017 26 C 5.214922 2.374332 3.628498 2.354030 2.866816 27 C 6.393067 3.625805 2.350985 2.644828 3.600656 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776256 3.621843 2.355019 4.943897 4.898107 30 C 6.845578 2.350049 3.612427 4.794131 4.379988 31 C 5.527717 1.360424 4.068035 3.680436 3.369808 32 H 8.295356 6.282519 5.963060 4.880882 3.124522 33 H 6.249446 2.768340 5.730691 4.668002 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439934 35 H 2.830699 2.321165 6.167273 3.359700 4.028570 36 H 2.443787 7.120744 10.616608 6.081292 6.871986 37 H 4.402294 8.693876 11.468704 6.694631 7.613452 38 H 6.754935 10.770646 12.823589 8.095954 9.171356 39 H 7.132912 9.696899 9.882575 5.815471 7.709028 40 H 4.943174 7.308283 8.040546 3.608609 5.765780 41 H 6.556541 4.514908 2.590488 2.250545 3.849056 42 H 8.807180 4.510168 2.597721 5.987685 5.855736 43 H 7.273372 2.562791 4.511947 5.762754 5.054913 44 H 3.719419 2.354950 6.374945 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260467 4.764007 5.508790 2.582880 5.225903 47 H 3.560653 4.512353 6.532818 3.917731 5.946499 48 H 4.658922 3.647347 4.814914 3.288936 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867264 6.727443 0.000000 9 N 9.893749 12.130059 7.632138 0.000000 10 C 1.326784 1.359290 6.174506 10.969646 0.000000 11 C 2.214739 1.323395 5.804467 11.830029 2.083976 12 C 2.449637 3.602192 3.330501 10.001049 3.476185 13 C 3.202529 4.410518 2.983763 10.039278 4.214952 14 C 4.648099 5.826338 2.474059 10.050532 5.714558 15 C 5.693204 6.874963 3.148099 10.340676 6.713386 16 C 4.976378 6.489190 1.307345 8.893919 6.198258 17 C 6.472622 8.142627 2.311250 7.761417 7.740188 18 C 5.758745 7.666806 1.378996 6.862173 7.075245 19 C 8.955889 11.199695 6.480315 1.169330 10.085146 20 C 6.254145 8.353203 2.458013 5.398634 7.563214 21 C 7.305414 9.370107 3.740298 4.834682 8.580452 22 C 8.058148 10.204868 4.881419 3.514290 9.290753 23 C 7.898084 10.134251 5.088868 2.592958 9.095744 24 C 6.936013 9.202671 4.239289 3.514644 8.141794 25 C 6.052887 8.273835 2.855860 4.836166 7.328595 26 C 3.627452 4.128083 4.442984 11.398886 4.236812 27 C 3.938617 4.399278 5.219838 11.626583 4.352665 28 C 4.901537 4.789191 6.568230 12.957635 4.994009 29 C 5.531089 4.949877 7.231527 14.015753 5.499367 30 C 5.309005 4.697368 6.697764 13.836774 5.399665 31 C 4.414505 4.277685 5.365509 12.591647 4.793151 32 H 2.100592 2.149088 6.899762 10.998303 1.081513 33 H 3.241465 2.154278 6.142896 12.581260 3.146189 34 H 3.466787 5.389135 1.994506 8.219431 4.707054 35 H 5.078488 5.890533 3.324509 10.951038 6.019457 36 H 7.361798 9.005473 3.354897 7.717472 8.610692 37 H 7.721757 9.655150 4.089601 5.638156 8.981919 38 H 8.951083 11.054486 5.843884 3.495831 10.157485 39 H 7.094452 9.368607 4.874983 3.496864 8.228851 40 H 5.464105 7.668171 2.496281 5.650548 6.727625 41 H 3.852265 4.743222 4.979529 10.854416 4.380452 42 H 6.439610 5.622158 8.306006 15.030393 6.256832 43 H 6.089199 5.211250 7.450951 14.726652 6.094628 44 H 3.298812 3.920956 3.823405 10.733807 4.121237 45 H 2.633367 4.225088 2.736705 9.026183 3.836807 46 H 5.626878 7.056316 2.955551 9.604668 6.695196 47 H 6.660223 7.841709 3.452997 10.520256 7.714842 48 H 5.888892 6.772119 4.155783 11.298427 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431727 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902142 2.551020 1.528009 0.000000 16 C 5.394745 2.910429 2.514639 1.500354 2.483938 17 C 7.096918 4.665277 4.789315 3.907877 4.700380 18 C 6.752873 4.300558 4.265348 3.664089 4.343551 19 C 10.826909 8.914955 8.947868 8.912783 9.234532 20 C 7.606808 5.292502 5.287870 4.924168 5.460151 21 C 8.637350 6.387473 6.563247 6.147204 6.741253 22 C 9.599021 7.465522 7.630594 7.343843 7.853911 23 C 9.656413 7.626101 7.650397 7.540749 7.912497 24 C 8.748771 6.738476 6.591828 6.586917 6.858644 25 C 7.686755 5.524765 5.326561 5.223561 5.555302 26 C 3.253412 2.522808 1.519442 2.531593 3.013064 27 C 3.903965 3.609516 2.533828 3.604106 3.642235 28 C 4.466523 4.745244 3.805811 4.752793 4.655475 29 C 4.517341 5.091936 4.348068 5.118638 5.136186 30 C 3.955650 4.385769 3.843162 4.429882 4.712136 31 C 3.280132 3.093576 2.554027 3.137910 3.689468 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697149 4.727761 5.893410 34 H 4.687000 2.642562 1.925458 2.489696 3.033707 35 H 4.658566 2.757439 2.164023 1.094443 2.151365 36 H 7.965160 5.605517 5.841309 4.944097 5.710826 37 H 8.836748 6.577913 6.872883 6.320296 7.014540 38 H 10.449816 8.352009 8.605801 8.278761 8.827248 39 H 9.032409 7.174329 6.919176 7.059686 7.206907 40 H 7.101552 4.990109 4.575784 4.590770 4.797871 41 H 4.395224 3.863437 2.732647 3.840182 3.756809 42 H 5.334312 6.139863 5.431544 6.168860 6.102789 43 H 4.449573 5.054803 4.690725 5.112766 5.449197 44 H 2.654253 1.091834 2.191382 2.683861 4.145869 45 H 3.293038 1.092519 2.170745 2.847406 4.224434 46 H 6.176514 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800896 4.238791 2.808612 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226760 1.375385 0.000000 19 C 7.733943 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229304 0.000000 21 C 4.722890 3.010322 2.498940 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450732 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485147 3.715149 1.403698 26 C 3.852214 6.211798 5.752967 10.333820 6.776735 27 C 4.871097 7.232941 6.580838 10.624567 7.423146 28 C 6.121775 8.517668 7.930991 11.973714 8.804290 29 C 6.565206 8.951824 8.557131 12.992518 9.576916 30 C 5.853258 8.155883 7.944979 12.764968 9.092813 31 C 4.509905 6.791265 6.584769 11.501063 7.752011 32 H 7.065241 8.523286 7.758332 10.196099 8.081896 33 H 5.513819 7.235775 7.077433 11.541205 8.080800 34 H 2.487070 4.247615 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160615 6.328672 9.895789 6.989013 42 H 7.629179 10.017871 9.635169 14.021383 10.651175 43 H 6.494814 8.699208 8.632918 13.637207 9.852183 44 H 3.084529 4.701687 4.655381 9.623953 5.808402 45 H 2.639350 3.937430 3.488361 7.937779 4.366363 46 H 2.766952 4.825271 4.180180 8.535951 5.059386 47 H 2.708478 4.544037 4.408397 9.406374 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789035 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072329 9.121005 9.072025 7.944323 6.721466 27 C 8.778922 9.700906 9.456837 8.215258 7.112268 28 C 10.160013 11.086886 10.825916 9.566880 8.484556 29 C 10.891350 11.915808 11.783690 10.583931 9.423364 30 C 10.338818 11.457677 11.485941 10.383034 9.139454 31 C 8.975960 10.114212 10.197030 9.142626 7.870454 32 H 9.063824 9.640446 9.325048 8.370882 7.708364 33 H 9.088914 10.145666 10.312565 9.439498 8.297457 34 H 5.211310 6.095686 5.911729 4.755035 3.561305 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874326 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084813 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175292 8.797969 7.500603 6.496505 42 H 11.970987 12.987058 12.829924 11.611426 10.470460 43 H 11.047119 12.216796 12.330742 11.277973 10.004054 44 H 6.798476 7.973174 8.294925 7.509391 6.250581 45 H 5.390415 6.443738 6.649991 5.852892 4.671954 46 H 6.402444 7.386108 7.276831 6.131510 4.909841 47 H 6.746934 7.898893 8.071509 7.124718 5.824980 48 H 7.806377 8.904618 8.910022 7.800797 6.525187 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121980 5.021788 5.580477 6.189665 6.263527 33 H 3.351987 4.194568 4.598638 4.333549 3.507801 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730314 3.991199 4.939918 5.003359 4.067588 36 H 7.256177 8.303599 9.581212 9.978870 9.133370 37 H 8.384168 9.227148 10.589933 11.205987 10.531334 38 H 10.109514 10.735391 12.121998 12.918961 12.413195 39 H 8.161395 8.249985 9.554438 10.666623 10.605894 40 H 5.879445 6.151847 7.507711 8.502115 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170040 5.143300 5.207921 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366829 3.676051 4.785578 5.527350 5.329236 47 H 4.011764 4.692773 5.618529 5.980020 5.464823 48 H 2.673024 3.128933 3.895742 4.275985 3.952107 31 32 33 34 35 31 C 0.000000 32 H 5.754671 0.000000 33 H 2.928611 4.162218 0.000000 34 H 4.428755 5.345878 5.239433 0.000000 35 H 2.810533 7.018928 4.429366 3.501464 0.000000 36 H 7.772549 9.375905 8.073380 5.288532 5.190382 37 H 9.151108 9.540842 9.183583 5.762772 6.831275 38 H 11.055698 10.494436 10.972978 7.133431 8.952035 39 H 9.437577 8.345536 9.794312 5.009853 8.069907 40 H 7.099974 7.115903 7.731537 2.712303 5.607644 41 H 3.369001 4.895035 4.887745 3.168943 4.475444 42 H 3.388169 6.862460 5.099365 6.928780 6.007669 43 H 2.136782 6.980186 3.773334 6.552503 4.550863 44 H 2.965735 5.171424 2.555158 3.555045 2.462132 45 H 4.145812 4.707919 3.724615 2.418498 3.245464 46 H 4.338520 7.418687 6.388075 2.589287 3.061171 47 H 4.487494 8.573732 6.703955 3.865288 2.511672 48 H 3.169339 7.582934 5.753445 3.682283 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455232 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797553 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233166 7.430127 5.484234 42 H 11.040170 12.288477 13.994692 11.656082 9.531112 43 H 9.622550 11.154327 13.138538 11.555404 9.225217 44 H 5.560002 6.821413 8.793714 8.038928 5.805989 45 H 4.832788 5.592169 7.307130 6.366952 4.284348 46 H 5.849375 6.832548 8.404443 6.367491 4.052574 47 H 5.452307 6.919750 8.816136 7.554816 5.195236 48 H 6.739018 8.085528 9.890502 8.068976 5.695842 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632893 6.216899 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470378 6.488146 6.182152 4.678439 4.366057 47 H 4.829804 6.895934 6.073839 4.789400 4.920581 48 H 3.436565 5.175661 4.688115 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394004851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1729 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3028 1512. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 0.000000721 0.000000618 0.000001921 2 9 -0.000000893 0.000000677 0.000001432 3 9 -0.000003134 -0.000000093 -0.000001203 4 8 -0.000000642 -0.000000116 -0.000000543 5 7 0.000000303 -0.000000082 -0.000000299 6 7 0.000000482 -0.000000468 -0.000001030 7 7 0.000000183 -0.000000362 -0.000000779 8 7 0.000000361 0.000000100 0.000000384 9 7 0.000002908 -0.000001188 -0.000002312 10 6 0.000000498 -0.000000550 -0.000001397 11 6 0.000000150 -0.000000102 -0.000000102 12 6 0.000000271 0.000000117 0.000000305 13 6 -0.000000630 0.000000129 0.000000197 14 6 -0.000000666 0.000000475 0.000000960 15 6 -0.000001540 0.000000506 0.000000880 16 6 0.000000030 0.000000435 0.000000945 17 6 0.000001356 0.000000412 0.000001431 18 6 0.000001041 0.000000073 0.000000719 19 6 0.000002907 -0.000001238 -0.000001515 20 6 0.000001464 -0.000000171 0.000000024 21 6 0.000002241 -0.000000176 0.000000107 22 6 0.000002438 -0.000000380 -0.000000355 23 6 0.000002159 -0.000000658 -0.000001248 24 6 0.000001504 -0.000000674 -0.000001575 25 6 0.000001013 -0.000000390 -0.000000803 26 6 -0.000001378 0.000000258 0.000000149 27 6 -0.000001950 0.000000038 -0.000000469 28 6 -0.000002596 0.000000110 -0.000000536 29 6 -0.000002752 0.000000378 0.000000101 30 6 -0.000002163 0.000000550 0.000000814 31 6 -0.000001482 0.000000480 0.000000792 32 1 0.000000529 -0.000000833 -0.000001986 33 1 0.000000068 0.000000161 0.000000487 34 1 -0.000000233 -0.000000160 -0.000000452 35 1 -0.000000676 0.000000648 0.000001519 36 1 0.000001881 0.000000464 0.000001734 37 1 0.000002622 -0.000000019 0.000000773 38 1 0.000003262 -0.000000501 -0.000000215 39 1 0.000001188 -0.000000923 -0.000001967 40 1 0.000000481 -0.000000421 -0.000000914 41 1 -0.000001844 -0.000000177 -0.000000998 42 1 -0.000003263 0.000000411 0.000000053 43 1 -0.000002214 0.000000758 0.000001283 44 1 0.000000408 0.000000300 0.000000930 45 1 0.000000805 -0.000000026 0.000000202 46 1 -0.000001553 0.000000301 0.000000303 47 1 -0.000001572 0.000000722 0.000001380 48 1 -0.000002092 0.000000588 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000036 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 51 Trust test= 0.00D+00 RLast= 8.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00284 0.00329 0.00356 0.00742 Eigenvalues --- 0.00800 0.00968 0.01261 0.01536 0.01709 Eigenvalues --- 0.01824 0.01838 0.01902 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02140 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02274 0.02418 Eigenvalues --- 0.02511 0.02879 0.03182 0.04121 0.04451 Eigenvalues --- 0.04878 0.05045 0.05502 0.05584 0.05624 Eigenvalues --- 0.05655 0.05911 0.06371 0.07009 0.07047 Eigenvalues --- 0.07974 0.08675 0.08795 0.09608 0.12842 Eigenvalues --- 0.14315 0.15505 0.15718 0.15944 0.15977 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16015 Eigenvalues --- 0.16024 0.16043 0.16148 0.16500 0.16723 Eigenvalues --- 0.18781 0.19665 0.21043 0.22026 0.22073 Eigenvalues --- 0.22588 0.22814 0.23291 0.23397 0.23779 Eigenvalues --- 0.24210 0.24431 0.24831 0.24926 0.25022 Eigenvalues --- 0.25068 0.25325 0.25751 0.25964 0.26162 Eigenvalues --- 0.29477 0.29835 0.29984 0.30066 0.32704 Eigenvalues --- 0.33511 0.33834 0.34450 0.34531 0.34572 Eigenvalues --- 0.34593 0.34712 0.34894 0.35233 0.35394 Eigenvalues --- 0.35420 0.35448 0.35494 0.35527 0.35608 Eigenvalues --- 0.35886 0.35954 0.36100 0.37012 0.38275 Eigenvalues --- 0.39527 0.39824 0.41616 0.42119 0.42296 Eigenvalues --- 0.43392 0.44481 0.45180 0.45480 0.45847 Eigenvalues --- 0.46309 0.46677 0.46944 0.47133 0.47366 Eigenvalues --- 0.48071 0.48633 0.49331 0.49866 0.50469 Eigenvalues --- 0.51790 0.53146 0.53593 0.55184 0.58266 Eigenvalues --- 0.62896 0.64207 1.22586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.95537606D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86652072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02280 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96935 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 -0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 0.00000 0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 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2.09769 A59 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A61 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 -0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 A69 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A71 2.10102 -0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 0.00000 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3.11510 -0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 -0.00000 -0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.860660D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738570 2 9 0 -1.792116 10.950682 2.998570 3 9 0 2.392195 9.331471 -0.056333 4 8 0 1.183377 8.321441 4.471858 5 7 0 1.088361 11.290899 4.951934 6 7 0 2.381188 11.058499 5.299794 7 7 0 2.201308 12.985559 4.100835 8 7 0 -0.465050 7.306449 6.529156 9 7 0 3.549655 3.957800 12.089574 10 6 0 2.996019 12.106253 4.766361 11 6 0 1.007157 12.431279 4.235564 12 6 0 0.044747 10.326655 5.221220 13 6 0 0.056253 9.133932 4.228854 14 6 0 -1.259296 8.308581 4.411170 15 6 0 -1.275651 7.085631 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390677 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797043 4.480331 11.363027 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211283 10.098179 22 6 0 0.650157 5.591948 10.961430 23 6 0 1.880512 5.116421 10.478675 24 6 0 2.202508 5.273327 9.121862 25 6 0 1.306547 5.893563 8.267298 26 6 0 0.173483 9.633880 2.798814 27 6 0 1.244991 9.243916 1.993883 28 6 0 1.346516 9.726022 0.697728 29 6 0 0.416572 10.596554 0.150055 30 6 0 -0.652916 10.997898 0.943643 31 6 0 -0.751979 10.514492 2.237907 32 1 0 4.063767 12.241340 4.872824 33 1 0 0.067788 12.812407 3.857890 34 1 0 1.017034 7.871446 5.319916 35 1 0 -2.099518 8.960824 4.153463 36 1 0 -2.712612 7.262048 9.019503 37 1 0 -1.176406 6.584227 10.491126 38 1 0 0.401656 5.475938 12.010857 39 1 0 3.152089 4.906131 8.747318 40 1 0 1.553622 6.009397 7.217664 41 1 0 1.993614 8.567767 2.386722 42 1 0 0.530885 10.951947 -0.867343 43 1 0 -1.406555 11.683257 0.573168 44 1 0 -0.909220 10.856111 5.179704 45 1 0 0.184521 9.948816 6.236749 46 1 0 -0.415561 6.444537 3.702509 47 1 0 -2.186794 6.502494 3.646026 48 1 0 -1.233890 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391423 3.496931 5.533721 3.009515 0.000000 6 N 6.203573 4.766940 5.627684 3.100276 1.358829 7 N 7.519477 4.615533 5.538125 4.788302 2.198839 8 N 2.566730 5.244672 7.458769 2.824889 4.558131 9 N 9.350721 12.652323 13.331883 9.092317 10.525123 10 C 7.376777 5.233226 5.596640 4.206804 2.082882 11 C 6.326999 3.399743 5.472432 4.120395 1.349164 12 C 3.972386 2.950196 5.861183 2.424645 1.446171 13 C 4.000648 2.868911 4.884513 1.410532 2.498119 14 C 2.848032 3.043030 5.859886 2.443461 3.833816 15 C 3.767982 3.930907 5.577679 2.920246 5.039326 16 C 1.742243 4.197723 7.167654 2.969306 4.318392 17 C 1.712261 6.233328 9.540335 5.019885 5.971913 18 C 2.547299 6.287950 8.828481 4.132214 5.500223 19 C 8.184358 11.527791 12.413671 8.052717 9.508183 20 C 3.979903 7.575448 9.564204 4.819980 6.289982 21 C 4.688167 8.676878 10.943331 6.174347 7.351189 22 C 6.063180 9.903932 11.764771 7.060383 8.293619 23 C 6.765697 10.172452 11.358471 6.843976 8.324455 24 C 6.302694 9.256570 10.037120 5.652624 7.405457 25 C 4.991020 7.933200 9.070869 4.507230 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393067 3.625805 2.350985 2.644828 3.600657 28 C 7.550895 4.079789 1.348229 4.030324 4.540237 29 C 7.776256 3.621843 2.355019 4.943896 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282515 5.963059 4.880884 3.124522 33 H 6.249441 2.768338 5.730700 4.668005 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439936 35 H 2.830699 2.321166 6.167272 3.359700 4.028570 36 H 2.443787 7.120742 10.616608 6.081292 6.871983 37 H 4.402294 8.693873 11.468703 6.694631 7.613448 38 H 6.754935 10.770644 12.823589 8.095954 9.171354 39 H 7.132912 9.696900 9.882578 5.815473 7.709032 40 H 4.943173 7.308284 8.040548 3.608612 5.765784 41 H 6.556540 4.514908 2.590488 2.250545 3.849058 42 H 8.807179 4.510168 2.597721 5.987685 5.855736 43 H 7.273371 2.562791 4.511947 5.762754 5.054912 44 H 3.719415 2.354952 6.374947 3.362225 2.057000 45 H 3.611834 3.923855 6.697598 2.600174 2.066123 46 H 4.260468 4.764009 5.508790 2.582880 5.225904 47 H 3.560654 4.512355 6.532818 3.917731 5.946499 48 H 4.658923 3.647350 4.814913 3.288936 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867266 6.727444 0.000000 9 N 9.893754 12.130063 7.632139 0.000000 10 C 1.326784 1.359290 6.174509 10.969651 0.000000 11 C 2.214739 1.323395 5.804467 11.830030 2.083976 12 C 2.449637 3.602192 3.330501 10.001048 3.476186 13 C 3.202529 4.410519 2.983763 10.039279 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693205 6.874965 3.148099 10.340677 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198259 17 C 6.472623 8.142625 2.311250 7.761418 7.740188 18 C 5.758747 7.666806 1.378996 6.862174 7.075247 19 C 8.955893 11.199698 6.480316 1.169330 10.085151 20 C 6.254147 8.353204 2.458013 5.398635 7.563217 21 C 7.305415 9.370105 3.740298 4.834682 8.580453 22 C 8.058149 10.204867 4.881419 3.514290 9.290754 23 C 7.898087 10.134253 5.088868 2.592959 9.095748 24 C 6.936018 9.202675 4.239289 3.514645 8.141801 25 C 6.052892 8.273839 2.855860 4.836166 7.328601 26 C 3.627450 4.128084 4.442985 11.398887 4.236811 27 C 3.938616 4.399282 5.219839 11.626585 4.352666 28 C 4.901535 4.789195 6.568231 12.957636 4.994009 29 C 5.531087 4.949878 7.231527 14.015755 5.499365 30 C 5.309002 4.697367 6.697764 13.836775 5.399661 31 C 4.414502 4.277684 5.365509 12.591648 4.793148 32 H 2.100592 2.149088 6.899766 10.998310 1.081513 33 H 3.241465 2.154278 6.142895 12.581259 3.146189 34 H 3.466789 5.389138 1.994507 8.219432 4.707057 35 H 5.078487 5.890532 3.324509 10.951039 6.019456 36 H 7.361798 9.005470 3.354897 7.717472 8.610691 37 H 7.721756 9.655145 4.089601 5.638157 8.981917 38 H 8.951084 11.054483 5.843885 3.495831 10.157485 39 H 7.094459 9.368615 4.874983 3.496865 8.228859 40 H 5.464112 7.668178 2.496281 5.650549 6.727633 41 H 3.852265 4.743228 4.979529 10.854418 4.380454 42 H 6.439607 5.622160 8.306007 15.030394 6.256830 43 H 6.089196 5.211247 7.450952 14.726653 6.094624 44 H 3.298812 3.920955 3.823403 10.733805 4.121237 45 H 2.633368 4.225088 2.736704 9.026181 3.836808 46 H 5.626879 7.056319 2.955550 9.604669 6.695198 47 H 6.660224 7.841710 3.452997 10.520258 7.714843 48 H 5.888892 6.772120 4.155783 11.298427 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859629 3.902143 2.551020 1.528009 0.000000 16 C 5.394744 2.910428 2.514639 1.500354 2.483938 17 C 7.096914 4.665275 4.789314 3.907877 4.700381 18 C 6.752871 4.300557 4.265348 3.664090 4.343551 19 C 10.826910 8.914955 8.947869 8.912783 9.234533 20 C 7.606807 5.292501 5.287870 4.924168 5.460151 21 C 8.637347 6.387470 6.563247 6.147203 6.741253 22 C 9.599019 7.465519 7.630594 7.343843 7.853911 23 C 9.656414 7.626100 7.650398 7.540750 7.912497 24 C 8.748774 6.738476 6.591829 6.586917 6.858643 25 C 7.686757 5.524765 5.326562 5.223561 5.555301 26 C 3.253414 2.522808 1.519442 2.531593 3.013065 27 C 3.903970 3.609517 2.533828 3.604106 3.642235 28 C 4.466527 4.745244 3.805811 4.752793 4.655475 29 C 4.517344 5.091937 4.348068 5.118638 5.136186 30 C 3.955651 4.385769 3.843162 4.429883 4.712137 31 C 3.280132 3.093576 2.554027 3.137910 3.689469 32 H 3.128105 4.465413 5.111834 6.634359 7.549071 33 H 1.081809 2.835165 3.697151 4.727760 5.893412 34 H 4.687002 2.642562 1.925458 2.489696 3.033706 35 H 4.658565 2.757439 2.164023 1.094442 2.151365 36 H 7.965155 5.605515 5.841308 4.944097 5.710827 37 H 8.836742 6.577909 6.872882 6.320296 7.014541 38 H 10.449812 8.352006 8.605800 8.278761 8.827249 39 H 9.032414 7.174330 6.919178 7.059687 7.206906 40 H 7.101557 4.990111 4.575786 4.590770 4.797870 41 H 4.395229 3.863438 2.732647 3.840181 3.756809 42 H 5.334315 6.139863 5.431544 6.168859 6.102789 43 H 4.449572 5.054803 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176516 4.193949 2.780736 2.165352 1.092575 47 H 6.760131 4.699491 3.506481 2.169711 1.092231 48 H 5.800898 4.238791 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692845 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498940 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450538 2.426243 25 C 4.153875 3.776128 2.485147 3.715150 1.403698 26 C 3.852214 6.211798 5.752967 10.333821 6.776736 27 C 4.871097 7.232941 6.580838 10.624568 7.423147 28 C 6.121775 8.517667 7.930991 11.973716 8.804290 29 C 6.565206 8.951824 8.557131 12.992520 9.576916 30 C 5.853258 8.155882 7.944979 12.764969 9.092813 31 C 4.509905 6.791264 6.584769 11.501064 7.752011 32 H 7.065243 8.523287 7.758335 10.196106 8.081900 33 H 5.513817 7.235770 7.077430 11.541204 8.080798 34 H 2.487070 4.247615 3.239973 7.154529 3.849924 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771403 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895791 6.989014 42 H 7.629179 10.017871 9.635169 14.021385 10.651175 43 H 6.494814 8.699207 8.632917 13.637207 9.852183 44 H 3.084526 4.701682 4.655377 9.623951 5.808399 45 H 2.639350 3.937428 3.488359 7.937778 4.366361 46 H 2.766952 4.825271 4.180180 8.535951 5.059386 47 H 2.708478 4.544039 4.408398 9.406374 5.572290 48 H 3.437512 5.731067 5.398016 10.208950 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072025 7.944325 6.721467 27 C 8.778922 9.700907 9.456838 8.215260 7.112270 28 C 10.160013 11.086887 10.825917 9.566882 8.484558 29 C 10.891349 11.915808 11.783691 10.583933 9.423365 30 C 10.338817 11.457676 11.485942 10.383035 9.139456 31 C 8.975959 10.114212 10.197031 9.142627 7.870455 32 H 9.063826 9.640449 9.325054 8.370891 7.708371 33 H 9.088909 10.145662 10.312563 9.439500 8.297458 34 H 5.211310 6.095687 5.911730 4.755036 3.561306 35 H 6.809754 8.078270 8.404069 7.535917 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391071 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175292 8.797970 7.500605 6.496507 42 H 11.970986 12.987058 12.829925 11.611428 10.470461 43 H 11.047118 12.216796 12.330743 11.277974 10.004055 44 H 6.798471 7.973169 8.294923 7.509390 6.250580 45 H 5.390412 6.443735 6.649989 5.852892 4.671953 46 H 6.402444 7.386109 7.276831 6.131509 4.909840 47 H 6.746935 7.898894 8.071510 7.124718 5.824979 48 H 7.806377 8.904618 8.910022 7.800797 6.525187 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021788 5.580475 6.189661 6.263522 33 H 3.351991 4.194574 4.598646 4.333555 3.507805 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730314 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303599 9.581212 9.978869 9.133369 37 H 8.384166 9.227147 10.589932 11.205985 10.531333 38 H 10.109514 10.735391 12.121998 12.918961 12.413194 39 H 8.161397 8.249987 9.554440 10.666626 10.605896 40 H 5.879447 6.151850 7.507713 8.502117 8.313681 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170042 5.143302 5.207923 4.246176 45 H 3.452347 4.429830 5.663976 6.125460 5.460664 46 H 3.366830 3.676052 4.785579 5.527352 5.329237 47 H 4.011764 4.692772 5.618529 5.980021 5.464824 48 H 2.673025 3.128932 3.895741 4.275985 3.952108 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928613 4.162218 0.000000 34 H 4.428756 5.345881 5.239435 0.000000 35 H 2.810534 7.018928 4.429365 3.501464 0.000000 36 H 7.772548 9.375905 8.073373 5.288532 5.190382 37 H 9.151106 9.540842 9.183576 5.762771 6.831275 38 H 11.055697 10.494438 10.972972 7.133431 8.952035 39 H 9.437579 8.345547 9.794315 5.009854 8.069907 40 H 7.099976 7.115913 7.731541 2.712306 5.607644 41 H 3.369001 4.895036 4.887751 3.168942 4.475443 42 H 3.388169 6.862456 5.099372 6.928780 6.007669 43 H 2.136782 6.980180 3.773336 6.552503 4.550863 44 H 2.965737 5.171424 2.555157 3.555044 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338522 7.418689 6.388078 2.589286 3.061171 47 H 4.487495 8.573733 6.703956 3.865288 2.511671 48 H 3.169340 7.582934 5.753448 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959108 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925515 10.233167 7.430129 5.484237 42 H 11.040170 12.288476 13.994692 11.656085 9.531114 43 H 9.622549 11.154325 13.138537 11.555406 9.225219 44 H 5.559997 6.821407 8.793708 8.038928 5.805989 45 H 4.832786 5.592164 7.307127 6.366952 4.284350 46 H 5.849376 6.832549 8.404444 6.367490 4.052573 47 H 5.452308 6.919752 8.816138 7.554815 5.195234 48 H 6.739019 8.085529 9.890503 8.068975 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216901 4.706558 0.000000 45 H 4.472452 7.182922 6.133185 1.771101 0.000000 46 H 3.470378 6.488147 6.182154 4.678439 4.366056 47 H 4.829804 6.895934 6.073840 4.789399 4.920581 48 H 3.436563 5.175661 4.688117 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393051438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2901 2765. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2377 1655. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 3 cycles NFock= 3 Conv=0.75D-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 0.000000722 0.000000668 0.000001933 2 9 -0.000000901 0.000000659 0.000001469 3 9 -0.000003139 -0.000000089 -0.000001195 4 8 -0.000000645 -0.000000141 -0.000000522 5 7 0.000000328 -0.000000072 -0.000000306 6 7 0.000000521 -0.000000532 -0.000001045 7 7 0.000000147 -0.000000335 -0.000000843 8 7 0.000000414 0.000000117 0.000000349 9 7 0.000002978 -0.000001275 -0.000002243 10 6 0.000000410 -0.000000574 -0.000001320 11 6 0.000000223 -0.000000071 -0.000000117 12 6 0.000000279 0.000000070 0.000000313 13 6 -0.000000601 0.000000164 0.000000219 14 6 -0.000000696 0.000000433 0.000000966 15 6 -0.000001522 0.000000534 0.000000869 16 6 0.000000029 0.000000404 0.000000999 17 6 0.000001322 0.000000393 0.000001396 18 6 0.000001038 0.000000112 0.000000693 19 6 0.000002459 -0.000000853 -0.000001949 20 6 0.000001490 -0.000000182 0.000000014 21 6 0.000002299 -0.000000211 0.000000188 22 6 0.000002719 -0.000000502 -0.000000432 23 6 0.000002285 -0.000000769 -0.000001141 24 6 0.000001446 -0.000000725 -0.000001273 25 6 0.000001100 -0.000000449 -0.000000752 26 6 -0.000001374 0.000000247 0.000000187 27 6 -0.000001927 0.000000028 -0.000000487 28 6 -0.000002605 0.000000104 -0.000000530 29 6 -0.000002749 0.000000378 0.000000099 30 6 -0.000002154 0.000000548 0.000000796 31 6 -0.000001488 0.000000493 0.000000804 32 1 0.000000523 -0.000000835 -0.000001993 33 1 0.000000063 0.000000168 0.000000479 34 1 -0.000000241 -0.000000145 -0.000000460 35 1 -0.000000687 0.000000668 0.000001501 36 1 0.000001861 0.000000454 0.000001753 37 1 0.000002588 -0.000000009 0.000000777 38 1 0.000003253 -0.000000485 -0.000000284 39 1 0.000001121 -0.000000888 -0.000001967 40 1 0.000000478 -0.000000409 -0.000000933 41 1 -0.000001849 -0.000000168 -0.000001007 42 1 -0.000003259 0.000000410 0.000000054 43 1 -0.000002213 0.000000759 0.000001283 44 1 0.000000366 0.000000316 0.000000916 45 1 0.000000805 -0.000000019 0.000000190 46 1 -0.000001552 0.000000302 0.000000304 47 1 -0.000001570 0.000000726 0.000001382 48 1 -0.000002092 0.000000583 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000022 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 52 Trust test= 0.00D+00 RLast= 8.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00283 0.00329 0.00357 0.00742 Eigenvalues --- 0.00800 0.00968 0.01261 0.01535 0.01709 Eigenvalues --- 0.01825 0.01842 0.01903 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02140 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02274 0.02418 Eigenvalues --- 0.02512 0.02878 0.03183 0.04135 0.04453 Eigenvalues --- 0.04879 0.05039 0.05501 0.05584 0.05624 Eigenvalues --- 0.05658 0.05911 0.06369 0.07010 0.07049 Eigenvalues --- 0.07977 0.08673 0.08797 0.09606 0.12851 Eigenvalues --- 0.14322 0.15504 0.15725 0.15943 0.15977 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16024 0.16043 0.16149 0.16497 0.16725 Eigenvalues --- 0.18782 0.19669 0.21050 0.22025 0.22077 Eigenvalues --- 0.22595 0.22812 0.23296 0.23399 0.23778 Eigenvalues --- 0.24210 0.24432 0.24833 0.24924 0.25021 Eigenvalues --- 0.25068 0.25327 0.25759 0.25952 0.26168 Eigenvalues --- 0.29485 0.29818 0.29988 0.30075 0.32693 Eigenvalues --- 0.33516 0.33837 0.34449 0.34532 0.34572 Eigenvalues --- 0.34595 0.34710 0.34890 0.35233 0.35394 Eigenvalues --- 0.35418 0.35448 0.35493 0.35527 0.35612 Eigenvalues --- 0.35888 0.35953 0.36098 0.37018 0.38303 Eigenvalues --- 0.39556 0.39856 0.41614 0.42173 0.42300 Eigenvalues --- 0.43392 0.44481 0.45178 0.45479 0.45785 Eigenvalues --- 0.46323 0.46677 0.46943 0.47128 0.47368 Eigenvalues --- 0.48073 0.48638 0.49333 0.49862 0.50458 Eigenvalues --- 0.51788 0.53150 0.53592 0.55181 0.58273 Eigenvalues --- 0.62886 0.64206 1.22605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.98324781D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87060355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02280 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96936 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A23 1.86504 0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A33 1.92568 0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98744 0.00000 0.00000 -0.00000 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-3.12467 D102 0.01465 0.00000 0.00000 0.00000 0.00000 0.01465 D103 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D105 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D106 3.12420 -0.00000 0.00000 -0.00000 -0.00000 3.12420 D107 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 -0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 0.00000 0.00000 0.00000 0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13251 -0.00000 0.00000 0.00000 0.00000 3.13251 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.075673D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738571 2 9 0 -1.792117 10.950681 2.998569 3 9 0 2.392195 9.331472 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290899 4.951933 6 7 0 2.381187 11.058499 5.299795 7 7 0 2.201310 12.985557 4.100833 8 7 0 -0.465050 7.306450 6.529157 9 7 0 3.549655 3.957799 12.089572 10 6 0 2.996019 12.106251 4.766361 11 6 0 1.007159 12.431278 4.235562 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056253 9.133933 4.228854 14 6 0 -1.259297 8.308581 4.411170 15 6 0 -1.275651 7.085632 3.495234 16 6 0 -1.414471 7.886307 5.842486 17 6 0 -2.156193 7.390676 8.102312 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480331 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211281 10.098179 22 6 0 0.650157 5.591947 10.961430 23 6 0 1.880512 5.116421 10.478674 24 6 0 2.202509 5.273328 9.121862 25 6 0 1.306547 5.893564 8.267298 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726022 0.697729 29 6 0 0.416572 10.596553 0.150055 30 6 0 -0.652916 10.997897 0.943643 31 6 0 -0.751980 10.514492 2.237907 32 1 0 4.063768 12.241339 4.872826 33 1 0 0.067790 12.812406 3.857887 34 1 0 1.017034 7.871447 5.319917 35 1 0 -2.099518 8.960824 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176407 6.584225 10.491126 38 1 0 0.401656 5.475936 12.010856 39 1 0 3.152090 4.906133 8.747318 40 1 0 1.553622 6.009399 7.217665 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530885 10.951947 -0.867343 43 1 0 -1.406556 11.683256 0.573168 44 1 0 -0.909220 10.856113 5.179703 45 1 0 0.184520 9.948818 6.236749 46 1 0 -0.415561 6.444537 3.702509 47 1 0 -2.186794 6.502495 3.646026 48 1 0 -1.233890 7.388920 2.445946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391424 3.496932 5.533720 3.009514 0.000000 6 N 6.203573 4.766941 5.627685 3.100276 1.358829 7 N 7.519479 4.615535 5.538123 4.788301 2.198839 8 N 2.566730 5.244672 7.458768 2.824888 4.558131 9 N 9.350721 12.652322 13.331881 9.092316 10.525123 10 C 7.376777 5.233228 5.596639 4.206803 2.082882 11 C 6.327000 3.399745 5.472429 4.120394 1.349164 12 C 3.972387 2.950195 5.861182 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043030 5.859887 2.443461 3.833816 15 C 3.767982 3.930906 5.577679 2.920246 5.039325 16 C 1.742243 4.197722 7.167654 2.969306 4.318392 17 C 1.712261 6.233328 9.540335 5.019884 5.971914 18 C 2.547298 6.287950 8.828481 4.132214 5.500224 19 C 8.184358 11.527791 12.413670 8.052716 9.508183 20 C 3.979903 7.575448 9.564203 4.819980 6.289982 21 C 4.688167 8.676879 10.943331 6.174347 7.351190 22 C 6.063180 9.903933 11.764770 7.060382 8.293620 23 C 6.765697 10.172452 11.358470 6.843975 8.324455 24 C 6.302693 9.256570 10.037118 5.652623 7.405457 25 C 4.991020 7.933200 9.070868 4.507230 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393067 3.625805 2.350985 2.644828 3.600656 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776256 3.621843 2.355019 4.943897 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282517 5.963059 4.880883 3.124522 33 H 6.249443 2.768339 5.730695 4.668003 2.133890 34 H 4.164153 4.770919 5.738187 0.974355 3.439935 35 H 2.830699 2.321165 6.167272 3.359700 4.028570 36 H 2.443787 7.120743 10.616608 6.081292 6.871985 37 H 4.402294 8.693874 11.468703 6.694631 7.613450 38 H 6.754935 10.770645 12.823589 8.095954 9.171355 39 H 7.132912 9.696899 9.882576 5.815472 7.709031 40 H 4.943173 7.308283 8.040547 3.608611 5.765783 41 H 6.556540 4.514908 2.590488 2.250545 3.849056 42 H 8.807179 4.510168 2.597721 5.987685 5.855735 43 H 7.273371 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354951 6.374945 3.362225 2.057000 45 H 3.611834 3.923854 6.697598 2.600174 2.066123 46 H 4.260467 4.764008 5.508790 2.582880 5.225903 47 H 3.560654 4.512354 6.532818 3.917731 5.946499 48 H 4.658923 3.647349 4.814914 3.288936 5.186354 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867265 6.727443 0.000000 9 N 9.893752 12.130062 7.632138 0.000000 10 C 1.326784 1.359290 6.174508 10.969649 0.000000 11 C 2.214739 1.323395 5.804467 11.830030 2.083976 12 C 2.449637 3.602192 3.330501 10.001049 3.476185 13 C 3.202529 4.410519 2.983763 10.039278 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874964 3.148099 10.340676 6.713386 16 C 4.976378 6.489190 1.307345 8.893920 6.198258 17 C 6.472623 8.142626 2.311250 7.761417 7.740188 18 C 5.758747 7.666806 1.378996 6.862173 7.075246 19 C 8.955892 11.199697 6.480315 1.169330 10.085149 20 C 6.254146 8.353204 2.458013 5.398635 7.563216 21 C 7.305415 9.370106 3.740298 4.834682 8.580452 22 C 8.058149 10.204868 4.881419 3.514290 9.290754 23 C 7.898086 10.134253 5.088868 2.592959 9.095747 24 C 6.936016 9.202674 4.239289 3.514645 8.141799 25 C 6.052890 8.273838 2.855860 4.836166 7.328599 26 C 3.627450 4.128084 4.442984 11.398886 4.236811 27 C 3.938616 4.399280 5.219839 11.626583 4.352665 28 C 4.901535 4.789193 6.568231 12.957635 4.994009 29 C 5.531087 4.949877 7.231527 14.015754 5.499366 30 C 5.309003 4.697367 6.697764 13.836774 5.399663 31 C 4.414503 4.277684 5.365509 12.591647 4.793149 32 H 2.100592 2.149089 6.899764 10.998307 1.081513 33 H 3.241465 2.154278 6.142895 12.581260 3.146189 34 H 3.466788 5.389137 1.994506 8.219431 4.707056 35 H 5.078487 5.890532 3.324509 10.951038 6.019457 36 H 7.361798 9.005471 3.354897 7.717472 8.610691 37 H 7.721756 9.655147 4.089601 5.638156 8.981918 38 H 8.951084 11.054485 5.843884 3.495831 10.157485 39 H 7.094456 9.368612 4.874983 3.496864 8.228856 40 H 5.464110 7.668176 2.496281 5.650548 6.727630 41 H 3.852265 4.743225 4.979529 10.854417 4.380453 42 H 6.439608 5.622158 8.306006 15.030393 6.256830 43 H 6.089197 5.211248 7.450951 14.726652 6.094625 44 H 3.298812 3.920955 3.823404 10.733806 4.121237 45 H 2.633367 4.225088 2.736705 9.026183 3.836807 46 H 5.626878 7.056318 2.955550 9.604667 6.695197 47 H 6.660223 7.841710 3.452997 10.520256 7.714842 48 H 5.888892 6.772119 4.155783 11.298426 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902143 2.551020 1.528009 0.000000 16 C 5.394744 2.910429 2.514639 1.500354 2.483938 17 C 7.096916 4.665276 4.789314 3.907877 4.700380 18 C 6.752872 4.300558 4.265348 3.664090 4.343551 19 C 10.826910 8.914955 8.947868 8.912783 9.234532 20 C 7.606808 5.292502 5.287870 4.924167 5.460151 21 C 8.637349 6.387471 6.563247 6.147203 6.741253 22 C 9.599020 7.465520 7.630594 7.343842 7.853911 23 C 9.656414 7.626101 7.650397 7.540749 7.912496 24 C 8.748773 6.738476 6.591829 6.586917 6.858643 25 C 7.686757 5.524766 5.326561 5.223561 5.555301 26 C 3.253413 2.522808 1.519442 2.531593 3.013064 27 C 3.903967 3.609516 2.533828 3.604106 3.642235 28 C 4.466525 4.745244 3.805811 4.752793 4.655475 29 C 4.517342 5.091936 4.348068 5.118638 5.136186 30 C 3.955650 4.385768 3.843162 4.429882 4.712137 31 C 3.280132 3.093576 2.554027 3.137910 3.689469 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835165 3.697150 4.727760 5.893411 34 H 4.687001 2.642562 1.925458 2.489696 3.033707 35 H 4.658566 2.757439 2.164023 1.094442 2.151365 36 H 7.965158 5.605516 5.841309 4.944097 5.710826 37 H 8.836745 6.577911 6.872882 6.320296 7.014540 38 H 10.449814 8.352007 8.605800 8.278760 8.827248 39 H 9.032412 7.174330 6.919177 7.059686 7.206906 40 H 7.101555 4.990110 4.575785 4.590769 4.797870 41 H 4.395227 3.863437 2.732647 3.840181 3.756809 42 H 5.334313 6.139863 5.431544 6.168859 6.102789 43 H 4.449572 5.054803 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800897 4.238791 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733943 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229304 0.000000 21 C 4.722890 3.010322 2.498940 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485147 3.715150 1.403698 26 C 3.852214 6.211798 5.752967 10.333821 6.776735 27 C 4.871097 7.232941 6.580838 10.624567 7.423147 28 C 6.121775 8.517667 7.930991 11.973715 8.804290 29 C 6.565206 8.951824 8.557131 12.992518 9.576916 30 C 5.853258 8.155882 7.944979 12.764969 9.092812 31 C 4.509905 6.791265 6.584769 11.501063 7.752011 32 H 7.065242 8.523287 7.758334 10.196103 8.081898 33 H 5.513818 7.235772 7.077432 11.541205 8.080799 34 H 2.487070 4.247615 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160615 6.328672 9.895789 6.989013 42 H 7.629179 10.017871 9.635169 14.021383 10.651175 43 H 6.494814 8.699207 8.632917 13.637207 9.852183 44 H 3.084527 4.701684 4.655379 9.623953 5.808401 45 H 2.639350 3.937429 3.488360 7.937779 4.366362 46 H 2.766952 4.825271 4.180180 8.535950 5.059386 47 H 2.708478 4.544038 4.408397 9.406373 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072025 7.944324 6.721466 27 C 8.778922 9.700906 9.456838 8.215259 7.112269 28 C 10.160013 11.086886 10.825916 9.566881 8.484557 29 C 10.891349 11.915808 11.783690 10.583932 9.423365 30 C 10.338817 11.457676 11.485941 10.383034 9.139455 31 C 8.975959 10.114212 10.197030 9.142627 7.870455 32 H 9.063825 9.640448 9.325052 8.370888 7.708369 33 H 9.088912 10.145664 10.312564 9.439499 8.297458 34 H 5.211310 6.095686 5.911730 4.755035 3.561305 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147432 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366018 9.175292 8.797969 7.500604 6.496506 42 H 11.970986 12.987058 12.829924 11.611427 10.470461 43 H 11.047118 12.216796 12.330742 11.277973 10.004054 44 H 6.798474 7.973171 8.294924 7.509391 6.250581 45 H 5.390413 6.443737 6.649991 5.852893 4.671954 46 H 6.402443 7.386108 7.276830 6.131509 4.909839 47 H 6.746934 7.898893 8.071509 7.124717 5.824979 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446455 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121980 5.021787 5.580475 6.189662 6.263524 33 H 3.351989 4.194571 4.598642 4.333551 3.507802 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730314 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303599 9.581212 9.978869 9.133369 37 H 8.384167 9.227147 10.589932 11.205986 10.531333 38 H 10.109514 10.735391 12.121998 12.918961 12.413194 39 H 8.161396 8.249986 9.554439 10.666624 10.605895 40 H 5.879446 6.151848 7.507712 8.502116 8.313680 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886992 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329237 47 H 4.011764 4.692772 5.618529 5.980021 5.464824 48 H 2.673025 3.128932 3.895741 4.275985 3.952108 31 32 33 34 35 31 C 0.000000 32 H 5.754669 0.000000 33 H 2.928612 4.162217 0.000000 34 H 4.428755 5.345880 5.239434 0.000000 35 H 2.810533 7.018928 4.429365 3.501464 0.000000 36 H 7.772549 9.375905 8.073376 5.288532 5.190382 37 H 9.151107 9.540842 9.183579 5.762771 6.831275 38 H 11.055697 10.494437 10.972975 7.133431 8.952035 39 H 9.437578 8.345543 9.794314 5.009853 8.069907 40 H 7.099975 7.115909 7.731540 2.712305 5.607644 41 H 3.369001 4.895035 4.887748 3.168943 4.475444 42 H 3.388169 6.862457 5.099368 6.928780 6.007669 43 H 2.136782 6.980183 3.773334 6.552503 4.550863 44 H 2.965736 5.171424 2.555158 3.555045 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338521 7.418688 6.388076 2.589286 3.061171 47 H 4.487495 8.573732 6.703955 3.865288 2.511671 48 H 3.169340 7.582934 5.753447 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673014 2.455232 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233166 7.430128 5.484235 42 H 11.040170 12.288476 13.994692 11.656083 9.531113 43 H 9.622549 11.154326 13.138537 11.555405 9.225218 44 H 5.560000 6.821410 8.793711 8.038929 5.805989 45 H 4.832787 5.592166 7.307128 6.366953 4.284350 46 H 5.849375 6.832549 8.404443 6.367489 4.052572 47 H 5.452308 6.919751 8.816137 7.554815 5.195234 48 H 6.739019 8.085529 9.890502 8.068974 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470378 6.488147 6.182154 4.678439 4.366056 47 H 4.829804 6.895934 6.073839 4.789400 4.920581 48 H 3.436564 5.175661 4.688116 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393992996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3154 2692. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3071 1645. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 1 cycles NFock= 1 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 0.000000775 0.000000627 0.000001886 2 9 -0.000000812 0.000000639 0.000001397 3 9 -0.000003095 -0.000000111 -0.000001225 4 8 -0.000000606 -0.000000138 -0.000000546 5 7 0.000000176 0.000000246 -0.000000511 6 7 0.000000588 -0.000000616 -0.000000936 7 7 -0.000000172 -0.000000340 -0.000000860 8 7 0.000000380 0.000000102 0.000000373 9 7 0.000002996 -0.000001254 -0.000002226 10 6 0.000000629 -0.000000619 -0.000001322 11 6 0.000000235 -0.000000144 -0.000000062 12 6 0.000000255 0.000000057 0.000000324 13 6 -0.000000644 0.000000147 0.000000223 14 6 -0.000000697 0.000000434 0.000001037 15 6 -0.000001542 0.000000520 0.000000883 16 6 -0.000000067 0.000000486 0.000000871 17 6 0.000001472 0.000000365 0.000001390 18 6 0.000001043 0.000000003 0.000000960 19 6 0.000002845 -0.000001184 -0.000001576 20 6 0.000001451 -0.000000165 0.000000046 21 6 0.000002273 -0.000000132 -0.000000134 22 6 0.000002264 -0.000000307 -0.000000311 23 6 0.000002224 -0.000000707 -0.000001192 24 6 0.000001549 -0.000000661 -0.000001736 25 6 0.000000832 -0.000000319 -0.000000749 26 6 -0.000001481 0.000000327 0.000000162 27 6 -0.000001895 -0.000000011 -0.000000452 28 6 -0.000002619 0.000000149 -0.000000592 29 6 -0.000002838 0.000000421 0.000000133 30 6 -0.000002123 0.000000493 0.000000885 31 6 -0.000001548 0.000000549 0.000000741 32 1 0.000000569 -0.000000824 -0.000001982 33 1 0.000000182 0.000000122 0.000000530 34 1 -0.000000237 -0.000000162 -0.000000442 35 1 -0.000000661 0.000000647 0.000001512 36 1 0.000001883 0.000000470 0.000001716 37 1 0.000002654 -0.000000040 0.000000789 38 1 0.000003285 -0.000000518 -0.000000187 39 1 0.000001209 -0.000000937 -0.000001949 40 1 0.000000506 -0.000000435 -0.000000900 41 1 -0.000001822 -0.000000193 -0.000000989 42 1 -0.000003249 0.000000400 0.000000057 43 1 -0.000002190 0.000000742 0.000001284 44 1 0.000000420 0.000000292 0.000000928 45 1 0.000000809 -0.000000029 0.000000206 46 1 -0.000001551 0.000000298 0.000000301 47 1 -0.000001565 0.000000724 0.000001377 48 1 -0.000002092 0.000000585 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000064 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 53 Trust test= 0.00D+00 RLast= 3.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00288 0.00330 0.00357 0.00743 Eigenvalues --- 0.00803 0.00969 0.01262 0.01536 0.01709 Eigenvalues --- 0.01825 0.01842 0.01903 0.02027 0.02047 Eigenvalues --- 0.02120 0.02123 0.02132 0.02139 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02247 0.02249 0.02275 0.02419 Eigenvalues --- 0.02512 0.02880 0.03186 0.04143 0.04453 Eigenvalues --- 0.04878 0.05040 0.05503 0.05584 0.05624 Eigenvalues --- 0.05655 0.05911 0.06375 0.07009 0.07048 Eigenvalues --- 0.07979 0.08675 0.08798 0.09604 0.12865 Eigenvalues --- 0.14300 0.15504 0.15717 0.15945 0.15974 Eigenvalues --- 0.15996 0.16001 0.16001 0.16008 0.16021 Eigenvalues --- 0.16024 0.16044 0.16148 0.16493 0.16726 Eigenvalues --- 0.18764 0.19671 0.21058 0.22025 0.22064 Eigenvalues --- 0.22586 0.22814 0.23278 0.23392 0.23776 Eigenvalues --- 0.24221 0.24447 0.24836 0.24917 0.25021 Eigenvalues --- 0.25067 0.25331 0.25760 0.25955 0.26162 Eigenvalues --- 0.29468 0.29799 0.29990 0.30100 0.32699 Eigenvalues --- 0.33511 0.33830 0.34448 0.34531 0.34572 Eigenvalues --- 0.34591 0.34708 0.34888 0.35233 0.35394 Eigenvalues --- 0.35420 0.35448 0.35496 0.35527 0.35609 Eigenvalues --- 0.35897 0.35953 0.36098 0.37051 0.38300 Eigenvalues --- 0.39585 0.39856 0.41657 0.42207 0.42299 Eigenvalues --- 0.43393 0.44463 0.45181 0.45479 0.45862 Eigenvalues --- 0.46323 0.46677 0.46942 0.47125 0.47368 Eigenvalues --- 0.48074 0.48640 0.49335 0.49874 0.50434 Eigenvalues --- 0.51797 0.53152 0.53593 0.55184 0.58286 Eigenvalues --- 0.62895 0.64263 1.22602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.37523976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84349779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 0.00000 0.00000 0.00000 0.00000 2.66552 R6 1.84126 0.00000 0.00000 0.00000 0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 0.00000 0.00000 0.00000 0.00000 2.73287 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R13 2.47052 0.00000 0.00000 0.00000 0.00000 2.47052 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 0.00000 0.00000 0.00000 0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 -0.00000 0.00000 -0.00000 -0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96936 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92640 0.00000 0.00000 -0.00000 -0.00000 1.92640 A23 1.86504 -0.00000 0.00000 0.00000 0.00000 1.86504 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 0.00000 0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 -0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 0.00000 0.00000 1.92355 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 -0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 0.00000 0.00000 -0.00000 -0.00000 2.15411 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A44 2.24937 -0.00000 0.00000 -0.00000 -0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 A51 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A52 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A55 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A56 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A61 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A71 2.10102 0.00000 0.00000 0.00000 0.00000 2.10102 A72 2.06899 0.00000 0.00000 -0.00000 -0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A77 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 A78 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 -0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 -0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.12171 -0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23517 -0.00000 0.00000 0.00000 0.00000 1.23517 D6 -0.86150 -0.00000 0.00000 0.00000 0.00000 -0.86150 D7 -2.95682 0.00000 0.00000 0.00000 0.00000 -2.95682 D8 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D9 3.04158 -0.00000 0.00000 0.00000 0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 0.00000 0.00000 -0.01250 D11 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D12 -3.03461 -0.00000 0.00000 -0.00000 -0.00000 -3.03461 D13 0.12505 0.00000 0.00000 -0.00000 -0.00000 0.12505 D14 -1.34124 -0.00000 0.00000 0.00000 0.00000 -1.34124 D15 2.80522 -0.00000 0.00000 0.00000 0.00000 2.80523 D16 0.76722 0.00000 0.00000 0.00000 0.00000 0.76723 D17 1.66816 0.00000 0.00000 0.00000 0.00000 1.66816 D18 -0.46856 0.00000 0.00000 0.00000 0.00000 -0.46856 D19 -2.50656 0.00000 0.00000 0.00000 0.00000 -2.50656 D20 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D21 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D22 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D23 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D24 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D25 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D26 -0.00516 -0.00000 0.00000 -0.00000 -0.00000 -0.00516 D27 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D28 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D29 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D30 1.22752 0.00000 0.00000 0.00000 0.00000 1.22752 D31 -2.94406 0.00000 0.00000 0.00000 0.00000 -2.94406 D32 -0.82489 0.00000 0.00000 0.00000 0.00000 -0.82489 D33 -2.95181 0.00000 0.00000 0.00000 0.00000 -2.95181 D34 -0.84020 0.00000 0.00000 0.00000 0.00000 -0.84020 D35 1.27896 0.00000 0.00000 0.00000 0.00000 1.27897 D36 -0.87108 -0.00000 0.00000 0.00000 0.00000 -0.87108 D37 1.24053 0.00000 0.00000 0.00000 0.00000 1.24053 D38 -2.92349 0.00000 0.00000 0.00000 0.00000 -2.92349 D39 -0.99613 0.00000 0.00000 0.00000 0.00000 -0.99613 D40 1.14326 0.00000 0.00000 0.00000 0.00000 1.14326 D41 -3.08191 0.00000 0.00000 0.00000 0.00000 -3.08191 D42 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10145 D43 -0.96206 0.00000 0.00000 0.00000 0.00000 -0.96206 D44 1.09595 0.00000 0.00000 0.00000 0.00000 1.09595 D45 1.06174 0.00000 0.00000 0.00000 0.00000 1.06174 D46 -3.08205 0.00000 0.00000 0.00000 0.00000 -3.08205 D47 -1.02404 0.00000 0.00000 0.00000 0.00000 -1.02404 D48 0.02238 0.00000 0.00000 0.00000 0.00000 0.02239 D49 -3.09520 0.00000 0.00000 0.00000 0.00000 -3.09520 D50 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 D51 -1.01160 0.00000 0.00000 0.00000 0.00000 -1.01160 D52 -2.07282 -0.00000 0.00000 0.00000 0.00000 -2.07281 D53 1.09278 -0.00000 0.00000 0.00000 0.00000 1.09278 D54 1.02195 0.00000 0.00000 0.00000 0.00000 1.02196 D55 3.11830 0.00000 0.00000 0.00000 0.00000 3.11830 D56 -1.07090 0.00000 0.00000 0.00000 0.00000 -1.07090 D57 -1.11825 -0.00000 0.00000 0.00000 0.00000 -1.11825 D58 0.97809 -0.00000 0.00000 0.00000 0.00000 0.97809 D59 3.07207 -0.00000 0.00000 0.00000 0.00000 3.07207 D60 3.09276 -0.00000 0.00000 0.00000 0.00000 3.09276 D61 -1.09409 0.00000 0.00000 0.00000 0.00000 -1.09408 D62 0.99990 0.00000 0.00000 0.00000 0.00000 0.99990 D63 2.28003 -0.00000 0.00000 -0.00000 -0.00000 2.28003 D64 -0.86691 -0.00000 0.00000 -0.00000 -0.00000 -0.86691 D65 -1.85370 -0.00000 0.00000 -0.00000 -0.00000 -1.85370 D66 1.28254 -0.00000 0.00000 -0.00000 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3.13817 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D87 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D88 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00857 D89 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D92 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D93 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D94 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01465 0.00000 0.00000 -0.00000 -0.00000 0.01465 D103 -0.00584 -0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D105 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D106 3.12420 -0.00000 0.00000 0.00000 0.00000 3.12420 D107 -3.10986 0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 0.00000 0.00000 -0.00000 -0.00000 0.00578 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D113 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D114 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D115 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00397 D118 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 -0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D123 -0.02150 -0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 -0.00000 -0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.746355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890042 8.121098 6.738571 2 9 0 -1.792113 10.950683 2.998571 3 9 0 2.392195 9.331470 -0.056334 4 8 0 1.183379 8.321441 4.471858 5 7 0 1.088360 11.290901 4.951932 6 7 0 2.381188 11.058503 5.299786 7 7 0 2.201300 12.985565 4.100833 8 7 0 -0.465049 7.306448 6.529157 9 7 0 3.549651 3.957794 12.089574 10 6 0 2.996015 12.106259 4.766353 11 6 0 1.007151 12.431282 4.235566 12 6 0 0.044749 10.326654 5.221221 13 6 0 0.056255 9.133931 4.228854 14 6 0 -1.259294 8.308580 4.411170 15 6 0 -1.275648 7.085630 3.495234 16 6 0 -1.414470 7.886306 5.842486 17 6 0 -2.156191 7.390680 8.102312 18 6 0 -0.862110 7.021182 7.818574 19 6 0 2.797040 4.480326 11.363027 20 6 0 0.073342 6.371378 8.737687 21 6 0 -0.235885 6.211284 10.098180 22 6 0 0.650156 5.591949 10.961431 23 6 0 1.880510 5.116418 10.478676 24 6 0 2.202505 5.273322 9.121862 25 6 0 1.306545 5.893559 8.267298 26 6 0 0.173485 9.633880 2.798815 27 6 0 1.244992 9.243915 1.993883 28 6 0 1.346517 9.726021 0.697728 29 6 0 0.416572 10.596554 0.150055 30 6 0 -0.652914 10.997898 0.943644 31 6 0 -0.751978 10.514492 2.237908 32 1 0 4.063764 12.241348 4.872813 33 1 0 0.067780 12.812409 3.857896 34 1 0 1.017036 7.871445 5.319915 35 1 0 -2.099515 8.960823 4.153463 36 1 0 -2.712610 7.262054 9.019504 37 1 0 -1.176405 6.584232 10.491127 38 1 0 0.401656 5.475940 12.010858 39 1 0 3.152086 4.906123 8.747318 40 1 0 1.553619 6.009392 7.217664 41 1 0 1.993615 8.567765 2.386721 42 1 0 0.530885 10.951948 -0.867342 43 1 0 -1.406553 11.683258 0.573170 44 1 0 -0.909219 10.856108 5.179707 45 1 0 0.184526 9.948815 6.236750 46 1 0 -0.415559 6.444535 3.702511 47 1 0 -2.186792 6.502493 3.646026 48 1 0 -1.233886 7.388918 2.445946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816596 0.000000 3 F 8.691246 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391420 3.496926 5.533722 3.009517 0.000000 6 N 6.203573 4.766935 5.627680 3.100278 1.358830 7 N 7.519472 4.615525 5.538130 4.788306 2.198839 8 N 2.566729 5.244672 7.458770 2.824890 4.558134 9 N 9.350721 12.652323 13.331886 9.092319 10.525130 10 C 7.376775 5.233219 5.596638 4.206807 2.082882 11 C 6.326992 3.399737 5.472438 4.120399 1.349164 12 C 3.972383 2.950195 5.861184 2.424645 1.446171 13 C 4.000647 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043031 5.859886 2.443461 3.833815 15 C 3.767983 3.930909 5.577679 2.920246 5.039326 16 C 1.742243 4.197722 7.167654 2.969306 4.318392 17 C 1.712261 6.233325 9.540335 5.019885 5.971912 18 C 2.547298 6.287950 8.828482 4.132215 5.500225 19 C 8.184358 11.527791 12.413674 8.052718 9.508189 20 C 3.979903 7.575448 9.564205 4.819981 6.289985 21 C 4.688167 8.676877 10.943332 6.174348 7.351190 22 C 6.063180 9.903931 11.764772 7.060383 8.293622 23 C 6.765696 10.172452 11.358473 6.843977 8.324460 24 C 6.302693 9.256570 10.037122 5.652626 7.405464 25 C 4.991020 7.933200 9.070872 4.507232 6.338025 26 C 5.214920 2.374331 3.628498 2.354030 2.866815 27 C 6.393065 3.625805 2.350985 2.644828 3.600658 28 C 7.550894 4.079789 1.348229 4.030325 4.540236 29 C 7.776254 3.621843 2.355020 4.943897 4.898105 30 C 6.845575 2.350049 3.612427 4.794131 4.379984 31 C 5.527714 1.360424 4.068035 3.680437 3.369803 32 H 8.295356 6.282507 5.963055 4.880887 3.124522 33 H 6.249431 2.768333 5.730710 4.668009 2.133889 34 H 4.164153 4.770919 5.738187 0.974355 3.439939 35 H 2.830699 2.321166 6.167271 3.359700 4.028569 36 H 2.443787 7.120740 10.616608 6.081293 6.871982 37 H 4.402294 8.693871 11.468704 6.694631 7.613447 38 H 6.754935 10.770643 12.823591 8.095955 9.171356 39 H 7.132912 9.696901 9.882581 5.815475 7.709041 40 H 4.943173 7.308285 8.040551 3.608615 5.765791 41 H 6.556540 4.514908 2.590488 2.250545 3.849060 42 H 8.807177 4.510168 2.597721 5.987685 5.855734 43 H 7.273369 2.562790 4.511947 5.762754 5.054908 44 H 3.719408 2.354952 6.374949 3.362225 2.056999 45 H 3.611834 3.923855 6.697598 2.600172 2.066123 46 H 4.260468 4.764011 5.508792 2.582880 5.225905 47 H 3.560657 4.512356 6.532817 3.917731 5.946499 48 H 4.658924 3.647353 4.814912 3.288934 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867272 6.727447 0.000000 9 N 9.893765 12.130074 7.632139 0.000000 10 C 1.326784 1.359290 6.174514 10.969665 0.000000 11 C 2.214739 1.323395 5.804469 11.830036 2.083976 12 C 2.449637 3.602192 3.330501 10.001050 3.476186 13 C 3.202528 4.410520 2.983764 10.039280 4.214953 14 C 4.648099 5.826337 2.474058 10.050532 5.714558 15 C 5.693204 6.874965 3.148098 10.340675 6.713387 16 C 4.976381 6.489190 1.307345 8.893920 6.198261 17 C 6.472626 8.142623 2.311250 7.761418 7.740189 18 C 5.758753 7.666808 1.378996 6.862174 7.075252 19 C 8.955904 11.199708 6.480316 1.169331 10.085164 20 C 6.254155 8.353208 2.458013 5.398635 7.563225 21 C 7.305421 9.370108 3.740298 4.834683 8.580459 22 C 8.058157 10.204872 4.881419 3.514291 9.290763 23 C 7.898097 10.134262 5.088868 2.592959 9.095760 24 C 6.936029 9.202686 4.239289 3.514646 8.141814 25 C 6.052902 8.273848 2.855860 4.836167 7.328612 26 C 3.627446 4.128084 4.442985 11.398889 4.236808 27 C 3.938612 4.399285 5.219840 11.626587 4.352664 28 C 4.901530 4.789196 6.568232 12.957639 4.994005 29 C 5.531080 4.949876 7.231528 14.015757 5.499358 30 C 5.308995 4.697361 6.697764 13.836777 5.399653 31 C 4.414496 4.277679 5.365509 12.591649 4.793141 32 H 2.100593 2.149089 6.899773 10.998328 1.081513 33 H 3.241465 2.154277 6.142894 12.581262 3.146189 34 H 3.466793 5.389143 1.994508 8.219434 4.707062 35 H 5.078487 5.890529 3.324509 10.951039 6.019455 36 H 7.361801 9.005466 3.354897 7.717472 8.610692 37 H 7.721761 9.655145 4.089601 5.638157 8.981921 38 H 8.951091 11.054487 5.843884 3.495831 10.157493 39 H 7.094471 9.368628 4.874983 3.496865 8.228875 40 H 5.464124 7.668189 2.496281 5.650549 6.727646 41 H 3.852264 4.743234 4.979530 10.854421 4.380456 42 H 6.439600 5.622157 8.306007 15.030397 6.256822 43 H 6.089188 5.211239 7.450951 14.726654 6.094614 44 H 3.298813 3.920954 3.823400 10.733803 4.121236 45 H 2.633369 4.225088 2.736705 9.026182 3.836808 46 H 5.626880 7.056322 2.955549 9.604666 6.695200 47 H 6.660224 7.841710 3.452996 10.520256 7.714843 48 H 5.888890 6.772120 4.155782 11.298425 6.747567 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431730 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859629 3.902143 2.551020 1.528009 0.000000 16 C 5.394742 2.910427 2.514639 1.500354 2.483938 17 C 7.096910 4.665273 4.789313 3.907877 4.700381 18 C 6.752871 4.300556 4.265348 3.664090 4.343551 19 C 10.826916 8.914956 8.947870 8.912783 9.234531 20 C 7.606808 5.292500 5.287870 4.924167 5.460150 21 C 8.637346 6.387468 6.563246 6.147203 6.741252 22 C 9.599020 7.465518 7.630593 7.343842 7.853910 23 C 9.656418 7.626100 7.650398 7.540749 7.912495 24 C 8.748780 6.738477 6.591830 6.586917 6.858641 25 C 7.686763 5.524767 5.326563 5.223561 5.555299 26 C 3.253415 2.522808 1.519442 2.531593 3.013065 27 C 3.903975 3.609517 2.533828 3.604105 3.642235 28 C 4.466531 4.745245 3.805811 4.752793 4.655475 29 C 4.517345 5.091937 4.348068 5.118637 5.136187 30 C 3.955649 4.385769 3.843162 4.429883 4.712138 31 C 3.280130 3.093576 2.554027 3.137911 3.689471 32 H 3.128105 4.465414 5.111834 6.634360 7.549071 33 H 1.081809 2.835165 3.697153 4.727759 5.893413 34 H 4.687006 2.642562 1.925458 2.489696 3.033705 35 H 4.658563 2.757440 2.164023 1.094442 2.151365 36 H 7.965150 5.605512 5.841307 4.944097 5.710827 37 H 8.836739 6.577907 6.872881 6.320296 7.014540 38 H 10.449812 8.352005 8.605800 8.278760 8.827248 39 H 9.032423 7.174333 6.919180 7.059686 7.206904 40 H 7.101564 4.990113 4.575788 4.590769 4.797867 41 H 4.395236 3.863438 2.732647 3.840181 3.756807 42 H 5.334316 6.139863 5.431544 6.168859 6.102790 43 H 4.449568 5.054803 4.690725 5.112766 5.449200 44 H 2.654251 1.091834 2.191382 2.683859 4.145868 45 H 3.293036 1.092519 2.170745 2.847408 4.224434 46 H 6.176519 4.193949 2.780737 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800898 4.238792 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692845 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714121 1.404348 22 C 5.977487 4.391535 3.769245 2.450734 2.425956 23 C 6.326407 5.207142 4.269219 1.423629 2.805677 24 C 5.537554 4.951861 3.761043 2.450538 2.426243 25 C 4.153875 3.776127 2.485146 3.715151 1.403698 26 C 3.852213 6.211797 5.752967 10.333823 6.776736 27 C 4.871096 7.232941 6.580839 10.624571 7.423148 28 C 6.121775 8.517667 7.930992 11.973719 8.804291 29 C 6.565206 8.951823 8.557131 12.992521 9.576917 30 C 5.853257 8.155881 7.944979 12.764971 9.092812 31 C 4.509904 6.791263 6.584768 11.501064 7.752011 32 H 7.065246 8.523291 7.758342 10.196123 8.081910 33 H 5.513814 7.235762 7.077427 11.541207 8.080796 34 H 2.487071 4.247616 3.239974 7.154530 3.849925 35 H 2.115815 4.249938 4.327403 9.799435 5.695757 36 H 3.488310 1.080457 2.219145 6.601996 2.938410 37 H 4.833419 2.704954 2.726215 4.579836 2.163730 38 H 6.867095 5.048321 4.643288 2.673724 3.409289 39 H 6.178427 5.896343 4.631393 2.673817 3.409652 40 H 3.771402 4.056261 2.687110 4.590008 2.152376 41 H 4.901197 7.160615 6.328673 9.895793 6.989015 42 H 7.629178 10.017870 9.635170 14.021387 10.651176 43 H 6.494813 8.699205 8.632917 13.637208 9.852182 44 H 3.084522 4.701676 4.655373 9.623950 5.808395 45 H 2.639351 3.937428 3.488360 7.937778 4.366361 46 H 2.766951 4.825272 4.180180 8.535949 5.059384 47 H 2.708479 4.544040 4.408398 9.406373 5.572289 48 H 3.437512 5.731067 5.398016 10.208948 6.506169 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789296 2.413208 1.384817 0.000000 26 C 8.072328 9.121005 9.072026 7.944326 6.721468 27 C 8.778922 9.700908 9.456840 8.215262 7.112272 28 C 10.160013 11.086888 10.825919 9.566884 8.484560 29 C 10.891349 11.915808 11.783692 10.583935 9.423367 30 C 10.338816 11.457676 11.485942 10.383036 9.139456 31 C 8.975958 10.114211 10.197031 9.142628 7.870456 32 H 9.063835 9.640461 9.325070 8.370907 7.708386 33 H 9.088905 10.145660 10.312565 9.439503 8.297460 34 H 5.211311 6.095687 5.911731 4.755037 3.561308 35 H 6.809753 8.078270 8.404069 7.535916 6.158977 36 H 2.898590 4.227118 5.275385 5.303196 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410339 3.873948 39 H 3.873838 3.410616 2.158409 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366019 9.175294 8.797973 7.500608 6.496509 42 H 11.970986 12.987059 12.829927 11.611430 10.470463 43 H 11.047116 12.216795 12.330743 11.277975 10.004055 44 H 6.798466 7.973165 8.294920 7.509389 6.250578 45 H 5.390411 6.443734 6.649990 5.852892 4.671954 46 H 6.402443 7.386107 7.276829 6.131506 4.909837 47 H 6.746935 7.898894 8.071508 7.124715 5.824977 48 H 7.806376 8.904617 8.910020 7.800794 6.525184 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121975 5.021785 5.580469 6.189652 6.263513 33 H 3.351995 4.194582 4.598654 4.333561 3.507808 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991197 4.939916 5.003357 4.067587 36 H 7.256176 8.303598 9.581211 9.978868 9.133367 37 H 8.384166 9.227147 10.589931 11.205984 10.531331 38 H 10.109514 10.735392 12.121999 12.918961 12.413193 39 H 8.161399 8.249990 9.554444 10.666628 10.605898 40 H 5.879449 6.151852 7.507716 8.502119 8.313682 41 H 2.149254 1.082561 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886994 4.170043 5.143304 5.207925 4.246177 45 H 3.452347 4.429829 5.663976 6.125460 5.460664 46 H 3.366832 3.676053 4.785580 5.527354 5.329240 47 H 4.011764 4.692772 5.618528 5.980021 5.464825 48 H 2.673025 3.128931 3.895741 4.275986 3.952110 31 32 33 34 35 31 C 0.000000 32 H 5.754661 0.000000 33 H 2.928614 4.162218 0.000000 34 H 4.428756 5.345887 5.239438 0.000000 35 H 2.810533 7.018926 4.429362 3.501464 0.000000 36 H 7.772547 9.375909 8.073364 5.288533 5.190382 37 H 9.151104 9.540848 9.183569 5.762772 6.831275 38 H 11.055696 10.494449 10.972968 7.133432 8.952035 39 H 9.437581 8.345566 9.794322 5.009856 8.069907 40 H 7.099977 7.115928 7.731546 2.712308 5.607644 41 H 3.369001 4.895037 4.887760 3.168942 4.475442 42 H 3.388169 6.862446 5.099379 6.928780 6.007667 43 H 2.136782 6.980169 3.773336 6.552503 4.550862 44 H 2.965738 5.171424 2.555156 3.555043 2.462131 45 H 4.145812 4.707920 3.724613 2.418496 3.245468 46 H 4.338524 7.418691 6.388080 2.589285 3.061171 47 H 4.487496 8.573733 6.703955 3.865287 2.511671 48 H 3.169342 7.582932 5.753450 3.682280 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232721 0.000000 38 H 4.673013 2.455233 0.000000 39 H 6.326069 4.959108 4.305839 0.000000 40 H 4.797552 4.301050 4.958457 2.472273 0.000000 41 H 8.236944 8.925516 10.233168 7.430132 5.484240 42 H 11.040168 12.288475 13.994692 11.656087 9.531116 43 H 9.622546 11.154323 13.138536 11.555407 9.225220 44 H 5.559990 6.821401 8.793704 8.038928 5.805989 45 H 4.832785 5.592163 7.307126 6.366954 4.284351 46 H 5.849376 6.832548 8.404442 6.367486 4.052569 47 H 5.452310 6.919753 8.816138 7.554812 5.195231 48 H 6.739020 8.085529 9.890502 8.068972 5.695838 41 42 43 44 45 41 H 0.000000 42 H 4.291018 0.000000 43 H 4.955442 2.522609 0.000000 44 H 4.632896 6.216904 4.706559 0.000000 45 H 4.472451 7.182921 6.133185 1.771101 0.000000 46 H 3.470378 6.488149 6.182157 4.678438 4.366056 47 H 4.829803 6.895934 6.073841 4.789398 4.920582 48 H 3.436560 5.175662 4.688119 4.427219 4.789067 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417301 0.0696921 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8393273469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2755 377. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 4 cycles NFock= 4 Conv=0.32D-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 0.000000616 0.000000677 0.000001945 2 9 -0.000000987 0.000000694 0.000001525 3 9 -0.000003195 -0.000000065 -0.000001161 4 8 -0.000000653 -0.000000146 -0.000000511 5 7 0.000000374 -0.000000367 -0.000000101 6 7 0.000000467 -0.000000395 -0.000001134 7 7 0.000000426 -0.000000272 -0.000000829 8 7 0.000000415 0.000000104 0.000000361 9 7 0.000002898 -0.000001222 -0.000002317 10 6 0.000000281 -0.000000591 -0.000001335 11 6 0.000000270 -0.000000043 -0.000000143 12 6 0.000000288 0.000000068 0.000000308 13 6 -0.000000578 0.000000201 0.000000195 14 6 -0.000000691 0.000000427 0.000000907 15 6 -0.000001505 0.000000539 0.000000864 16 6 0.000000152 0.000000337 0.000001147 17 6 0.000001244 0.000000424 0.000001434 18 6 0.000001063 0.000000194 0.000000402 19 6 0.000002469 -0.000000856 -0.000001943 20 6 0.000001510 -0.000000187 -0.000000045 21 6 0.000002283 -0.000000247 0.000000376 22 6 0.000002910 -0.000000595 -0.000000450 23 6 0.000002241 -0.000000737 -0.000001179 24 6 0.000001401 -0.000000735 -0.000001109 25 6 0.000001248 -0.000000513 -0.000000780 26 6 -0.000001263 0.000000152 0.000000200 27 6 -0.000001941 0.000000059 -0.000000535 28 6 -0.000002594 0.000000071 -0.000000475 29 6 -0.000002668 0.000000332 0.000000077 30 6 -0.000002172 0.000000597 0.000000701 31 6 -0.000001455 0.000000447 0.000000854 32 1 0.000000473 -0.000000833 -0.000002005 33 1 -0.000000073 0.000000221 0.000000426 34 1 -0.000000247 -0.000000135 -0.000000476 35 1 -0.000000713 0.000000690 0.000001491 36 1 0.000001832 0.000000456 0.000001785 37 1 0.000002544 0.000000016 0.000000780 38 1 0.000003248 -0.000000474 -0.000000318 39 1 0.000001087 -0.000000872 -0.000001966 40 1 0.000000461 -0.000000399 -0.000000936 41 1 -0.000001875 -0.000000145 -0.000001013 42 1 -0.000003263 0.000000414 0.000000052 43 1 -0.000002237 0.000000779 0.000001276 44 1 0.000000334 0.000000332 0.000000915 45 1 0.000000807 -0.000000015 0.000000177 46 1 -0.000001555 0.000000307 0.000000307 47 1 -0.000001581 0.000000722 0.000001386 48 1 -0.000002094 0.000000586 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000047 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 54 DE= 5.78D-11 DEPred=-1.75D-12 R=-3.31D+01 Trust test=-3.31D+01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00283 0.00329 0.00356 0.00742 Eigenvalues --- 0.00801 0.00969 0.01262 0.01536 0.01709 Eigenvalues --- 0.01826 0.01845 0.01904 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02139 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02233 0.02247 0.02249 0.02275 0.02420 Eigenvalues --- 0.02513 0.02880 0.03188 0.04156 0.04456 Eigenvalues --- 0.04878 0.05034 0.05501 0.05584 0.05624 Eigenvalues --- 0.05659 0.05912 0.06373 0.07010 0.07053 Eigenvalues --- 0.07981 0.08672 0.08793 0.09601 0.12871 Eigenvalues --- 0.14319 0.15502 0.15734 0.15943 0.15973 Eigenvalues --- 0.15996 0.16000 0.16001 0.16008 0.16022 Eigenvalues --- 0.16023 0.16046 0.16148 0.16489 0.16731 Eigenvalues --- 0.18777 0.19679 0.21055 0.22025 0.22081 Eigenvalues --- 0.22591 0.22810 0.23292 0.23401 0.23778 Eigenvalues --- 0.24204 0.24419 0.24837 0.24919 0.25020 Eigenvalues --- 0.25067 0.25341 0.25764 0.25942 0.26169 Eigenvalues --- 0.29487 0.29814 0.29995 0.30099 0.32718 Eigenvalues --- 0.33510 0.33848 0.34448 0.34532 0.34571 Eigenvalues --- 0.34597 0.34713 0.34892 0.35234 0.35395 Eigenvalues --- 0.35418 0.35448 0.35495 0.35527 0.35595 Eigenvalues --- 0.35921 0.35953 0.36097 0.37020 0.38359 Eigenvalues --- 0.39595 0.39884 0.41592 0.42254 0.42330 Eigenvalues --- 0.43387 0.44482 0.45179 0.45453 0.45783 Eigenvalues --- 0.46281 0.46677 0.46944 0.47130 0.47372 Eigenvalues --- 0.48072 0.48615 0.49334 0.49855 0.50308 Eigenvalues --- 0.51806 0.53156 0.53591 0.55183 0.58295 Eigenvalues --- 0.62887 0.64398 1.22590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.42277461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87315559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 -0.00000 0.00000 -0.00000 -0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R19 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 -0.00000 0.00000 -0.00000 -0.00000 2.95494 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 -0.00000 0.00000 -0.00000 -0.00000 1.85413 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A9 2.02279 0.00000 0.00000 0.00000 0.00000 2.02280 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A14 2.21484 -0.00000 0.00000 -0.00000 -0.00000 2.21484 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96936 A16 1.87560 0.00000 0.00000 0.00000 0.00000 1.87560 A17 1.88741 0.00000 0.00000 -0.00000 -0.00000 1.88741 A18 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A19 1.90467 0.00000 0.00000 0.00000 0.00000 1.90467 A20 1.89108 -0.00000 0.00000 0.00000 0.00000 1.89108 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A23 1.86504 0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A26 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A27 1.94074 0.00000 0.00000 -0.00000 -0.00000 1.94074 A28 1.92495 -0.00000 0.00000 -0.00000 -0.00000 1.92495 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92355 0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A33 1.92568 -0.00000 0.00000 -0.00000 -0.00000 1.92568 A34 1.93208 -0.00000 0.00000 -0.00000 -0.00000 1.93208 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A38 1.88867 0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98744 0.00000 0.00000 0.00000 0.00000 1.98744 A40 2.14162 0.00000 0.00000 -0.00000 -0.00000 2.14162 A41 2.15411 -0.00000 0.00000 0.00000 0.00000 2.15411 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A44 2.24937 0.00000 0.00000 0.00000 0.00000 2.24937 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20321 0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 A51 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A52 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A57 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09769 -0.00000 0.00000 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2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 A78 2.07991 -0.00000 0.00000 -0.00000 -0.00000 2.07991 A79 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D3 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.12171 0.00000 0.00000 -0.00000 -0.00000 -3.12171 D5 1.23517 0.00000 0.00000 -0.00000 -0.00000 1.23517 D6 -0.86150 -0.00000 0.00000 -0.00000 -0.00000 -0.86150 D7 -2.95682 -0.00000 0.00000 -0.00000 -0.00000 -2.95682 D8 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D9 3.04158 0.00000 0.00000 -0.00000 -0.00000 3.04158 D10 -0.01250 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D121 3.11510 0.00000 0.00000 -0.00000 -0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 -0.00000 -0.00000 -0.02150 D124 -3.13744 0.00000 0.00000 0.00000 0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.163884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738571 2 9 0 -1.792116 10.950682 2.998570 3 9 0 2.392195 9.331471 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290899 4.951933 6 7 0 2.381187 11.058499 5.299794 7 7 0 2.201310 12.985558 4.100833 8 7 0 -0.465050 7.306449 6.529157 9 7 0 3.549655 3.957799 12.089572 10 6 0 2.996019 12.106252 4.766361 11 6 0 1.007158 12.431278 4.235563 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056252 9.133932 4.228854 14 6 0 -1.259297 8.308581 4.411170 15 6 0 -1.275650 7.085632 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390676 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480331 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211282 10.098179 22 6 0 0.650157 5.591948 10.961430 23 6 0 1.880512 5.116421 10.478674 24 6 0 2.202508 5.273328 9.121861 25 6 0 1.306547 5.893564 8.267297 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726021 0.697729 29 6 0 0.416572 10.596553 0.150055 30 6 0 -0.652916 10.997897 0.943643 31 6 0 -0.751980 10.514492 2.237908 32 1 0 4.063767 12.241339 4.872825 33 1 0 0.067790 12.812406 3.857887 34 1 0 1.017034 7.871447 5.319917 35 1 0 -2.099518 8.960824 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176407 6.584226 10.491126 38 1 0 0.401657 5.475936 12.010856 39 1 0 3.152090 4.906133 8.747318 40 1 0 1.553622 6.009399 7.217664 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530885 10.951947 -0.867342 43 1 0 -1.406555 11.683256 0.573168 44 1 0 -0.909220 10.856112 5.179703 45 1 0 0.184520 9.948817 6.236750 46 1 0 -0.415561 6.444538 3.702509 47 1 0 -2.186794 6.502494 3.646026 48 1 0 -1.233890 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391424 3.496931 5.533720 3.009515 0.000000 6 N 6.203573 4.766940 5.627684 3.100276 1.358830 7 N 7.519479 4.615534 5.538123 4.788301 2.198839 8 N 2.566730 5.244671 7.458768 2.824888 4.558131 9 N 9.350721 12.652322 13.331881 9.092316 10.525123 10 C 7.376777 5.233227 5.596639 4.206803 2.082882 11 C 6.327001 3.399744 5.472430 4.120394 1.349164 12 C 3.972387 2.950195 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043030 5.859887 2.443461 3.833816 15 C 3.767982 3.930906 5.577679 2.920246 5.039325 16 C 1.742243 4.197722 7.167654 2.969305 4.318392 17 C 1.712261 6.233327 9.540335 5.019884 5.971914 18 C 2.547299 6.287950 8.828481 4.132214 5.500224 19 C 8.184358 11.527790 12.413669 8.052715 9.508183 20 C 3.979903 7.575448 9.564203 4.819979 6.289982 21 C 4.688167 8.676878 10.943330 6.174346 7.351190 22 C 6.063180 9.903932 11.764769 7.060381 8.293619 23 C 6.765697 10.172451 11.358469 6.843974 8.324455 24 C 6.302693 9.256569 10.037118 5.652623 7.405457 25 C 4.991020 7.933199 9.070868 4.507229 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393066 3.625805 2.350985 2.644828 3.600657 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776256 3.621843 2.355019 4.943897 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282515 5.963058 4.880883 3.124522 33 H 6.249443 2.768338 5.730696 4.668004 2.133889 34 H 4.164152 4.770918 5.738187 0.974355 3.439935 35 H 2.830699 2.321165 6.167272 3.359700 4.028570 36 H 2.443787 7.120742 10.616607 6.081292 6.871985 37 H 4.402294 8.693874 11.468703 6.694630 7.613449 38 H 6.754935 10.770644 12.823588 8.095953 9.171355 39 H 7.132912 9.696899 9.882576 5.815472 7.709031 40 H 4.943173 7.308283 8.040546 3.608610 5.765783 41 H 6.556540 4.514908 2.590488 2.250545 3.849057 42 H 8.807179 4.510168 2.597721 5.987685 5.855735 43 H 7.273372 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354950 6.374946 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260467 4.764008 5.508790 2.582880 5.225903 47 H 3.560654 4.512354 6.532817 3.917731 5.946499 48 H 4.658922 3.647349 4.814913 3.288936 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867265 6.727444 0.000000 9 N 9.893752 12.130062 7.632138 0.000000 10 C 1.326784 1.359290 6.174508 10.969650 0.000000 11 C 2.214739 1.323395 5.804467 11.830030 2.083976 12 C 2.449637 3.602192 3.330501 10.001049 3.476185 13 C 3.202529 4.410519 2.983763 10.039278 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874964 3.148098 10.340676 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198258 17 C 6.472623 8.142626 2.311250 7.761418 7.740188 18 C 5.758747 7.666807 1.378996 6.862173 7.075246 19 C 8.955892 11.199697 6.480315 1.169331 10.085149 20 C 6.254147 8.353204 2.458013 5.398635 7.563216 21 C 7.305414 9.370106 3.740298 4.834682 8.580452 22 C 8.058149 10.204868 4.881419 3.514290 9.290753 23 C 7.898086 10.134253 5.088868 2.592959 9.095747 24 C 6.936016 9.202674 4.239289 3.514645 8.141799 25 C 6.052890 8.273838 2.855860 4.836166 7.328599 26 C 3.627450 4.128084 4.442984 11.398886 4.236811 27 C 3.938616 4.399280 5.219838 11.626583 4.352665 28 C 4.901535 4.789193 6.568230 12.957635 4.994008 29 C 5.531087 4.949877 7.231527 14.015753 5.499365 30 C 5.309002 4.697366 6.697764 13.836774 5.399662 31 C 4.414502 4.277684 5.365509 12.591647 4.793148 32 H 2.100593 2.149089 6.899765 10.998308 1.081513 33 H 3.241465 2.154277 6.142895 12.581259 3.146189 34 H 3.466788 5.389137 1.994506 8.219431 4.707056 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361798 9.005471 3.354897 7.717472 8.610691 37 H 7.721756 9.655147 4.089601 5.638156 8.981917 38 H 8.951083 11.054484 5.843885 3.495831 10.157485 39 H 7.094456 9.368613 4.874983 3.496864 8.228857 40 H 5.464110 7.668176 2.496281 5.650548 6.727630 41 H 3.852265 4.743226 4.979529 10.854416 4.380453 42 H 6.439607 5.622158 8.306006 15.030393 6.256829 43 H 6.089196 5.211247 7.450951 14.726652 6.094624 44 H 3.298812 3.920956 3.823404 10.733806 4.121237 45 H 2.633367 4.225088 2.736704 9.026182 3.836807 46 H 5.626878 7.056317 2.955550 9.604667 6.695197 47 H 6.660223 7.841710 3.452997 10.520256 7.714842 48 H 5.888891 6.772119 4.155783 11.298426 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902142 2.551020 1.528009 0.000000 16 C 5.394744 2.910428 2.514639 1.500354 2.483938 17 C 7.096916 4.665276 4.789314 3.907877 4.700380 18 C 6.752872 4.300558 4.265348 3.664090 4.343551 19 C 10.826910 8.914955 8.947868 8.912783 9.234532 20 C 7.606807 5.292501 5.287869 4.924167 5.460151 21 C 8.637348 6.387471 6.563246 6.147203 6.741253 22 C 9.599020 7.465520 7.630593 7.343842 7.853911 23 C 9.656414 7.626100 7.650397 7.540749 7.912496 24 C 8.748773 6.738476 6.591828 6.586917 6.858642 25 C 7.686757 5.524765 5.326561 5.223561 5.555301 26 C 3.253413 2.522808 1.519442 2.531593 3.013064 27 C 3.903968 3.609516 2.533828 3.604106 3.642234 28 C 4.466525 4.745244 3.805811 4.752793 4.655475 29 C 4.517342 5.091936 4.348068 5.118638 5.136186 30 C 3.955650 4.385768 3.843162 4.429882 4.712136 31 C 3.280132 3.093576 2.554027 3.137910 3.689469 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697150 4.727761 5.893411 34 H 4.687002 2.642562 1.925458 2.489696 3.033706 35 H 4.658566 2.757439 2.164023 1.094442 2.151365 36 H 7.965157 5.605516 5.841308 4.944097 5.710826 37 H 8.836744 6.577910 6.872882 6.320296 7.014540 38 H 10.449813 8.352007 8.605800 8.278760 8.827248 39 H 9.032412 7.174330 6.919177 7.059686 7.206906 40 H 7.101555 4.990110 4.575785 4.590769 4.797869 41 H 4.395228 3.863438 2.732647 3.840181 3.756808 42 H 5.334313 6.139863 5.431544 6.168859 6.102789 43 H 4.449571 5.054803 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800897 4.238791 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211798 5.752966 10.333820 6.776735 27 C 4.871096 7.232941 6.580838 10.624567 7.423146 28 C 6.121775 8.517667 7.930991 11.973715 8.804289 29 C 6.565206 8.951824 8.557131 12.992518 9.576916 30 C 5.853258 8.155882 7.944979 12.764968 9.092812 31 C 4.509905 6.791264 6.584768 11.501062 7.752010 32 H 7.065242 8.523287 7.758335 10.196104 8.081898 33 H 5.513818 7.235772 7.077431 11.541204 8.080799 34 H 2.487070 4.247615 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938410 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895789 6.989013 42 H 7.629178 10.017870 9.635169 14.021383 10.651175 43 H 6.494814 8.699207 8.632917 13.637206 9.852182 44 H 3.084527 4.701684 4.655379 9.623952 5.808400 45 H 2.639350 3.937429 3.488360 7.937778 4.366362 46 H 2.766952 4.825271 4.180180 8.535950 5.059386 47 H 2.708478 4.544038 4.408397 9.406373 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121004 9.072024 7.944323 6.721466 27 C 8.778921 9.700906 9.456837 8.215258 7.112269 28 C 10.160012 11.086886 10.825916 9.566881 8.484556 29 C 10.891349 11.915807 11.783690 10.583931 9.423364 30 C 10.338816 11.457676 11.485941 10.383034 9.139454 31 C 8.975959 10.114211 10.197030 9.142626 7.870454 32 H 9.063825 9.640448 9.325052 8.370888 7.708369 33 H 9.088911 10.145664 10.312564 9.439499 8.297457 34 H 5.211309 6.095686 5.911729 4.755035 3.561305 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366017 9.175291 8.797969 7.500603 6.496505 42 H 11.970986 12.987058 12.829924 11.611426 10.470460 43 H 11.047117 12.216795 12.330742 11.277973 10.004054 44 H 6.798473 7.973171 8.294924 7.509390 6.250580 45 H 5.390413 6.443736 6.649990 5.852892 4.671954 46 H 6.402444 7.386108 7.276830 6.131508 4.909839 47 H 6.746934 7.898894 8.071509 7.124717 5.824979 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021787 5.580475 6.189661 6.263523 33 H 3.351990 4.194572 4.598643 4.333552 3.507803 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303598 9.581212 9.978869 9.133369 37 H 8.384167 9.227147 10.589932 11.205985 10.531333 38 H 10.109513 10.735390 12.121998 12.918960 12.413193 39 H 8.161396 8.249985 9.554439 10.666624 10.605894 40 H 5.879445 6.151848 7.507711 8.502116 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329236 47 H 4.011764 4.692772 5.618528 5.980020 5.464824 48 H 2.673024 3.128932 3.895741 4.275985 3.952108 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928612 4.162217 0.000000 34 H 4.428755 5.345880 5.239434 0.000000 35 H 2.810533 7.018928 4.429365 3.501464 0.000000 36 H 7.772548 9.375906 8.073376 5.288532 5.190382 37 H 9.151106 9.540842 9.183579 5.762771 6.831275 38 H 11.055697 10.494437 10.972974 7.133430 8.952035 39 H 9.437577 8.345543 9.794314 5.009853 8.069907 40 H 7.099974 7.115910 7.731540 2.712305 5.607644 41 H 3.369001 4.895035 4.887749 3.168943 4.475444 42 H 3.388169 6.862456 5.099369 6.928780 6.007669 43 H 2.136782 6.980181 3.773334 6.552503 4.550863 44 H 2.965736 5.171425 2.555158 3.555044 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338521 7.418687 6.388077 2.589286 3.061171 47 H 4.487495 8.573732 6.703956 3.865288 2.511671 48 H 3.169340 7.582933 5.753447 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673014 2.455233 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925515 10.233166 7.430127 5.484235 42 H 11.040170 12.288476 13.994691 11.656083 9.531112 43 H 9.622549 11.154325 13.138537 11.555404 9.225217 44 H 5.559999 6.821409 8.793710 8.038928 5.805989 45 H 4.832787 5.592166 7.307128 6.366953 4.284350 46 H 5.849375 6.832549 8.404443 6.367489 4.052572 47 H 5.452308 6.919752 8.816137 7.554815 5.195234 48 H 6.739019 8.085529 9.890502 8.068974 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470377 6.488146 6.182153 4.678439 4.366056 47 H 4.829804 6.895934 6.073839 4.789399 4.920581 48 H 3.436563 5.175661 4.688116 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394490959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2395 622. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.52D-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 0.000000584 0.000000709 0.000001942 2 9 -0.000000977 0.000000709 0.000001468 3 9 -0.000003182 -0.000000072 -0.000001176 4 8 -0.000000677 -0.000000102 -0.000000525 5 7 0.000000514 -0.000000353 -0.000000114 6 7 0.000000359 -0.000000306 -0.000001145 7 7 0.000000499 -0.000000309 -0.000000775 8 7 0.000000260 0.000000136 0.000000458 9 7 0.000002881 -0.000001166 -0.000002345 10 6 0.000000411 -0.000000615 -0.000001363 11 6 -0.000000055 -0.000000123 -0.000000123 12 6 0.000000301 0.000000166 0.000000292 13 6 -0.000000587 0.000000150 0.000000179 14 6 -0.000000667 0.000000484 0.000000892 15 6 -0.000001536 0.000000499 0.000000866 16 6 0.000000241 0.000000263 0.000001102 17 6 0.000001292 0.000000382 0.000001486 18 6 0.000001123 0.000000178 0.000000347 19 6 0.000002631 -0.000001052 -0.000001764 20 6 0.000001480 -0.000000158 -0.000000056 21 6 0.000002220 -0.000000234 0.000000372 22 6 0.000002855 -0.000000561 -0.000000435 23 6 0.000002211 -0.000000687 -0.000001219 24 6 0.000001396 -0.000000711 -0.000001187 25 6 0.000001232 -0.000000486 -0.000000830 26 6 -0.000001263 0.000000180 0.000000144 27 6 -0.000001988 0.000000076 -0.000000507 28 6 -0.000002585 0.000000080 -0.000000479 29 6 -0.000002661 0.000000327 0.000000072 30 6 -0.000002192 0.000000603 0.000000731 31 6 -0.000001433 0.000000438 0.000000850 32 1 0.000000508 -0.000000827 -0.000001992 33 1 -0.000000045 0.000000220 0.000000436 34 1 -0.000000225 -0.000000153 -0.000000471 35 1 -0.000000700 0.000000663 0.000001513 36 1 0.000001846 0.000000454 0.000001786 37 1 0.000002549 0.000000018 0.000000761 38 1 0.000003225 -0.000000468 -0.000000285 39 1 0.000001118 -0.000000884 -0.000001989 40 1 0.000000446 -0.000000404 -0.000000920 41 1 -0.000001867 -0.000000156 -0.000001010 42 1 -0.000003275 0.000000418 0.000000053 43 1 -0.000002238 0.000000775 0.000001278 44 1 0.000000401 0.000000304 0.000000932 45 1 0.000000801 -0.000000018 0.000000185 46 1 -0.000001558 0.000000308 0.000000305 47 1 -0.000001581 0.000000718 0.000001382 48 1 -0.000002093 0.000000587 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000037 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 19 14 20 21 22 23 24 25 26 27 28 29 30 55 DE= -3.41D-11 DEPred=-1.16D-12 R= 2.93D+01 Trust test= 2.93D+01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00284 0.00329 0.00354 0.00743 Eigenvalues --- 0.00803 0.00969 0.01263 0.01538 0.01709 Eigenvalues --- 0.01826 0.01847 0.01905 0.02027 0.02047 Eigenvalues --- 0.02120 0.02124 0.02132 0.02139 0.02173 Eigenvalues --- 0.02182 0.02195 0.02208 0.02215 0.02230 Eigenvalues --- 0.02233 0.02247 0.02249 0.02275 0.02420 Eigenvalues --- 0.02514 0.02881 0.03189 0.04164 0.04455 Eigenvalues --- 0.04879 0.05037 0.05505 0.05584 0.05624 Eigenvalues --- 0.05657 0.05912 0.06384 0.07011 0.07054 Eigenvalues --- 0.07983 0.08680 0.08793 0.09599 0.12887 Eigenvalues --- 0.14312 0.15501 0.15729 0.15941 0.15977 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16019 Eigenvalues --- 0.16024 0.16045 0.16150 0.16497 0.16733 Eigenvalues --- 0.18786 0.19679 0.21043 0.22024 0.22076 Eigenvalues --- 0.22578 0.22810 0.23296 0.23397 0.23781 Eigenvalues --- 0.24229 0.24417 0.24841 0.24927 0.25022 Eigenvalues --- 0.25068 0.25353 0.25761 0.25950 0.26163 Eigenvalues --- 0.29471 0.29838 0.29994 0.30079 0.32714 Eigenvalues --- 0.33509 0.33843 0.34448 0.34531 0.34572 Eigenvalues --- 0.34596 0.34716 0.34896 0.35235 0.35394 Eigenvalues --- 0.35422 0.35449 0.35494 0.35527 0.35594 Eigenvalues --- 0.35916 0.35954 0.36095 0.37026 0.38312 Eigenvalues --- 0.39580 0.39862 0.41610 0.42259 0.42319 Eigenvalues --- 0.43398 0.44503 0.45180 0.45480 0.45828 Eigenvalues --- 0.46282 0.46677 0.46946 0.47147 0.47373 Eigenvalues --- 0.48071 0.48633 0.49342 0.49875 0.50342 Eigenvalues --- 0.51779 0.53158 0.53602 0.55181 0.58308 Eigenvalues --- 0.62896 0.64360 1.22605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.24002651D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86992161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 0.00000 0.00000 0.00000 0.00000 2.57083 R4 2.54778 -0.00000 0.00000 -0.00000 -0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 -0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54955 0.00000 0.00000 0.00000 0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 -0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 -0.00000 0.00000 -0.00000 -0.00000 2.20971 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 0.00000 0.00000 0.00000 0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 0.00000 0.00000 0.00000 0.00000 2.65383 R34 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65434 -0.00000 0.00000 -0.00000 -0.00000 2.65434 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65185 -0.00000 0.00000 -0.00000 -0.00000 2.65185 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.995411D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3482 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4105 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3588 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3492 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4462 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3268 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3234 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3073 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0918 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5004 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0944 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0926 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4636 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4236 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4043 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4037 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4046 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3848 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0839 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3793 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2337 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7402 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6603 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.244 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7069 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9332 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9483 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.8976 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1019 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9978 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7177 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3723 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9007 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8357 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4642 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1408 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7885 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1294 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3508 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.787 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3743 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8591 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9613 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4618 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3843 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1961 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2916 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6904 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2112 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1241 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.238 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3334 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7001 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.668 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4954 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3522 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2127 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8718 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.706 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4216 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7043 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4093 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8795 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0941 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.67 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2345 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1461 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6387 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9654 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1562 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8753 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8751 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3228 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8014 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.112 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1889 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6989 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8861 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7905 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3233 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9354 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2169 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8468 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6685 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3352 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9828 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8771 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7433 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3795 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5447 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8811 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5742 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1311 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3947 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4738 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1703 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.469 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3601 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9953 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7255 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2633 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.988 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0067 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0157 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7359 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2674 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8607 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.7702 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.3605 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.4131 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5841 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2697 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.716 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6809 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8703 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1648 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.8476 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.7274 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.9587 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.5783 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.8467 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.6154 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.292 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1349 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1141 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.529 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4907 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3975 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2959 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9862 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5133 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8905 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3316 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.6822 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.2629 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1263 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1401 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2792 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.9092 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.0769 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.5037 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0742 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5042 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5805 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.7003 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.1219 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.7935 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8332 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5884 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.673 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.2825 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.342 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.664 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9606 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.7636 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.6119 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5537 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6653 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3583 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0711 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0405 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0169 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2019 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6865 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2898 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6364 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6702 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2091 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4843 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0585 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2481 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4947 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9402 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5394 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0256 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2361 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.767 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2209 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.776 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7647 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.881 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2323 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.122 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8435 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.193 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1535 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.804 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.157 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8535 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.2055 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4911 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8935 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0001 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1954 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6981 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9709 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1407 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0775 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9659 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0009 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6493 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8869 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2386 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0306 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8392 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3347 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5351 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4907 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0037 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1817 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3313 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9775 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0692 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1535 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7997 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7329 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0133 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2202 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9664 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2276 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4798 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.971 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2635 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4819 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0487 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2317 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738571 2 9 0 -1.792116 10.950682 2.998570 3 9 0 2.392195 9.331471 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290899 4.951933 6 7 0 2.381187 11.058499 5.299794 7 7 0 2.201310 12.985558 4.100833 8 7 0 -0.465050 7.306449 6.529157 9 7 0 3.549655 3.957799 12.089572 10 6 0 2.996019 12.106252 4.766361 11 6 0 1.007158 12.431278 4.235563 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056252 9.133932 4.228854 14 6 0 -1.259297 8.308581 4.411170 15 6 0 -1.275650 7.085632 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390676 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480331 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211282 10.098179 22 6 0 0.650157 5.591948 10.961430 23 6 0 1.880512 5.116421 10.478674 24 6 0 2.202508 5.273328 9.121861 25 6 0 1.306547 5.893564 8.267297 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726021 0.697729 29 6 0 0.416572 10.596553 0.150055 30 6 0 -0.652916 10.997897 0.943643 31 6 0 -0.751980 10.514492 2.237908 32 1 0 4.063767 12.241339 4.872825 33 1 0 0.067790 12.812406 3.857887 34 1 0 1.017034 7.871447 5.319917 35 1 0 -2.099518 8.960824 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176407 6.584226 10.491126 38 1 0 0.401657 5.475936 12.010856 39 1 0 3.152090 4.906133 8.747318 40 1 0 1.553622 6.009399 7.217664 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530885 10.951947 -0.867342 43 1 0 -1.406555 11.683256 0.573168 44 1 0 -0.909220 10.856112 5.179703 45 1 0 0.184520 9.948817 6.236750 46 1 0 -0.415561 6.444538 3.702509 47 1 0 -2.186794 6.502494 3.646026 48 1 0 -1.233890 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391424 3.496931 5.533720 3.009515 0.000000 6 N 6.203573 4.766940 5.627684 3.100276 1.358830 7 N 7.519479 4.615534 5.538123 4.788301 2.198839 8 N 2.566730 5.244671 7.458768 2.824888 4.558131 9 N 9.350721 12.652322 13.331881 9.092316 10.525123 10 C 7.376777 5.233227 5.596639 4.206803 2.082882 11 C 6.327001 3.399744 5.472430 4.120394 1.349164 12 C 3.972387 2.950195 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043030 5.859887 2.443461 3.833816 15 C 3.767982 3.930906 5.577679 2.920246 5.039325 16 C 1.742243 4.197722 7.167654 2.969305 4.318392 17 C 1.712261 6.233327 9.540335 5.019884 5.971914 18 C 2.547299 6.287950 8.828481 4.132214 5.500224 19 C 8.184358 11.527790 12.413669 8.052715 9.508183 20 C 3.979903 7.575448 9.564203 4.819979 6.289982 21 C 4.688167 8.676878 10.943330 6.174346 7.351190 22 C 6.063180 9.903932 11.764769 7.060381 8.293619 23 C 6.765697 10.172451 11.358469 6.843974 8.324455 24 C 6.302693 9.256569 10.037118 5.652623 7.405457 25 C 4.991020 7.933199 9.070868 4.507229 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393066 3.625805 2.350985 2.644828 3.600657 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776256 3.621843 2.355019 4.943897 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282515 5.963058 4.880883 3.124522 33 H 6.249443 2.768338 5.730696 4.668004 2.133889 34 H 4.164152 4.770918 5.738187 0.974355 3.439935 35 H 2.830699 2.321165 6.167272 3.359700 4.028570 36 H 2.443787 7.120742 10.616607 6.081292 6.871985 37 H 4.402294 8.693874 11.468703 6.694630 7.613449 38 H 6.754935 10.770644 12.823588 8.095953 9.171355 39 H 7.132912 9.696899 9.882576 5.815472 7.709031 40 H 4.943173 7.308283 8.040546 3.608610 5.765783 41 H 6.556540 4.514908 2.590488 2.250545 3.849057 42 H 8.807179 4.510168 2.597721 5.987685 5.855735 43 H 7.273372 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354950 6.374946 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260467 4.764008 5.508790 2.582880 5.225903 47 H 3.560654 4.512354 6.532817 3.917731 5.946499 48 H 4.658922 3.647349 4.814913 3.288936 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867265 6.727444 0.000000 9 N 9.893752 12.130062 7.632138 0.000000 10 C 1.326784 1.359290 6.174508 10.969650 0.000000 11 C 2.214739 1.323395 5.804467 11.830030 2.083976 12 C 2.449637 3.602192 3.330501 10.001049 3.476185 13 C 3.202529 4.410519 2.983763 10.039278 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874964 3.148098 10.340676 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198258 17 C 6.472623 8.142626 2.311250 7.761418 7.740188 18 C 5.758747 7.666807 1.378996 6.862173 7.075246 19 C 8.955892 11.199697 6.480315 1.169331 10.085149 20 C 6.254147 8.353204 2.458013 5.398635 7.563216 21 C 7.305414 9.370106 3.740298 4.834682 8.580452 22 C 8.058149 10.204868 4.881419 3.514290 9.290753 23 C 7.898086 10.134253 5.088868 2.592959 9.095747 24 C 6.936016 9.202674 4.239289 3.514645 8.141799 25 C 6.052890 8.273838 2.855860 4.836166 7.328599 26 C 3.627450 4.128084 4.442984 11.398886 4.236811 27 C 3.938616 4.399280 5.219838 11.626583 4.352665 28 C 4.901535 4.789193 6.568230 12.957635 4.994008 29 C 5.531087 4.949877 7.231527 14.015753 5.499365 30 C 5.309002 4.697366 6.697764 13.836774 5.399662 31 C 4.414502 4.277684 5.365509 12.591647 4.793148 32 H 2.100593 2.149089 6.899765 10.998308 1.081513 33 H 3.241465 2.154277 6.142895 12.581259 3.146189 34 H 3.466788 5.389137 1.994506 8.219431 4.707056 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361798 9.005471 3.354897 7.717472 8.610691 37 H 7.721756 9.655147 4.089601 5.638156 8.981917 38 H 8.951083 11.054484 5.843885 3.495831 10.157485 39 H 7.094456 9.368613 4.874983 3.496864 8.228857 40 H 5.464110 7.668176 2.496281 5.650548 6.727630 41 H 3.852265 4.743226 4.979529 10.854416 4.380453 42 H 6.439607 5.622158 8.306006 15.030393 6.256829 43 H 6.089196 5.211247 7.450951 14.726652 6.094624 44 H 3.298812 3.920956 3.823404 10.733806 4.121237 45 H 2.633367 4.225088 2.736704 9.026182 3.836807 46 H 5.626878 7.056317 2.955550 9.604667 6.695197 47 H 6.660223 7.841710 3.452997 10.520256 7.714842 48 H 5.888891 6.772119 4.155783 11.298426 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902142 2.551020 1.528009 0.000000 16 C 5.394744 2.910428 2.514639 1.500354 2.483938 17 C 7.096916 4.665276 4.789314 3.907877 4.700380 18 C 6.752872 4.300558 4.265348 3.664090 4.343551 19 C 10.826910 8.914955 8.947868 8.912783 9.234532 20 C 7.606807 5.292501 5.287869 4.924167 5.460151 21 C 8.637348 6.387471 6.563246 6.147203 6.741253 22 C 9.599020 7.465520 7.630593 7.343842 7.853911 23 C 9.656414 7.626100 7.650397 7.540749 7.912496 24 C 8.748773 6.738476 6.591828 6.586917 6.858642 25 C 7.686757 5.524765 5.326561 5.223561 5.555301 26 C 3.253413 2.522808 1.519442 2.531593 3.013064 27 C 3.903968 3.609516 2.533828 3.604106 3.642234 28 C 4.466525 4.745244 3.805811 4.752793 4.655475 29 C 4.517342 5.091936 4.348068 5.118638 5.136186 30 C 3.955650 4.385768 3.843162 4.429882 4.712136 31 C 3.280132 3.093576 2.554027 3.137910 3.689469 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697150 4.727761 5.893411 34 H 4.687002 2.642562 1.925458 2.489696 3.033706 35 H 4.658566 2.757439 2.164023 1.094442 2.151365 36 H 7.965157 5.605516 5.841308 4.944097 5.710826 37 H 8.836744 6.577910 6.872882 6.320296 7.014540 38 H 10.449813 8.352007 8.605800 8.278760 8.827248 39 H 9.032412 7.174330 6.919177 7.059686 7.206906 40 H 7.101555 4.990110 4.575785 4.590769 4.797869 41 H 4.395228 3.863438 2.732647 3.840181 3.756808 42 H 5.334313 6.139863 5.431544 6.168859 6.102789 43 H 4.449571 5.054803 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800897 4.238791 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211798 5.752966 10.333820 6.776735 27 C 4.871096 7.232941 6.580838 10.624567 7.423146 28 C 6.121775 8.517667 7.930991 11.973715 8.804289 29 C 6.565206 8.951824 8.557131 12.992518 9.576916 30 C 5.853258 8.155882 7.944979 12.764968 9.092812 31 C 4.509905 6.791264 6.584768 11.501062 7.752010 32 H 7.065242 8.523287 7.758335 10.196104 8.081898 33 H 5.513818 7.235772 7.077431 11.541204 8.080799 34 H 2.487070 4.247615 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938410 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895789 6.989013 42 H 7.629178 10.017870 9.635169 14.021383 10.651175 43 H 6.494814 8.699207 8.632917 13.637206 9.852182 44 H 3.084527 4.701684 4.655379 9.623952 5.808400 45 H 2.639350 3.937429 3.488360 7.937778 4.366362 46 H 2.766952 4.825271 4.180180 8.535950 5.059386 47 H 2.708478 4.544038 4.408397 9.406373 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121004 9.072024 7.944323 6.721466 27 C 8.778921 9.700906 9.456837 8.215258 7.112269 28 C 10.160012 11.086886 10.825916 9.566881 8.484556 29 C 10.891349 11.915807 11.783690 10.583931 9.423364 30 C 10.338816 11.457676 11.485941 10.383034 9.139454 31 C 8.975959 10.114211 10.197030 9.142626 7.870454 32 H 9.063825 9.640448 9.325052 8.370888 7.708369 33 H 9.088911 10.145664 10.312564 9.439499 8.297457 34 H 5.211309 6.095686 5.911729 4.755035 3.561305 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366017 9.175291 8.797969 7.500603 6.496505 42 H 11.970986 12.987058 12.829924 11.611426 10.470460 43 H 11.047117 12.216795 12.330742 11.277973 10.004054 44 H 6.798473 7.973171 8.294924 7.509390 6.250580 45 H 5.390413 6.443736 6.649990 5.852892 4.671954 46 H 6.402444 7.386108 7.276830 6.131508 4.909839 47 H 6.746934 7.898894 8.071509 7.124717 5.824979 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021787 5.580475 6.189661 6.263523 33 H 3.351990 4.194572 4.598643 4.333552 3.507803 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303598 9.581212 9.978869 9.133369 37 H 8.384167 9.227147 10.589932 11.205985 10.531333 38 H 10.109513 10.735390 12.121998 12.918960 12.413193 39 H 8.161396 8.249985 9.554439 10.666624 10.605894 40 H 5.879445 6.151848 7.507711 8.502116 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329236 47 H 4.011764 4.692772 5.618528 5.980020 5.464824 48 H 2.673024 3.128932 3.895741 4.275985 3.952108 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928612 4.162217 0.000000 34 H 4.428755 5.345880 5.239434 0.000000 35 H 2.810533 7.018928 4.429365 3.501464 0.000000 36 H 7.772548 9.375906 8.073376 5.288532 5.190382 37 H 9.151106 9.540842 9.183579 5.762771 6.831275 38 H 11.055697 10.494437 10.972974 7.133430 8.952035 39 H 9.437577 8.345543 9.794314 5.009853 8.069907 40 H 7.099974 7.115910 7.731540 2.712305 5.607644 41 H 3.369001 4.895035 4.887749 3.168943 4.475444 42 H 3.388169 6.862456 5.099369 6.928780 6.007669 43 H 2.136782 6.980181 3.773334 6.552503 4.550863 44 H 2.965736 5.171425 2.555158 3.555044 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338521 7.418687 6.388077 2.589286 3.061171 47 H 4.487495 8.573732 6.703956 3.865288 2.511671 48 H 3.169340 7.582933 5.753447 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673014 2.455233 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925515 10.233166 7.430127 5.484235 42 H 11.040170 12.288476 13.994691 11.656083 9.531112 43 H 9.622549 11.154325 13.138537 11.555404 9.225217 44 H 5.559999 6.821409 8.793710 8.038928 5.805989 45 H 4.832787 5.592166 7.307128 6.366953 4.284350 46 H 5.849375 6.832549 8.404443 6.367489 4.052572 47 H 5.452308 6.919752 8.816137 7.554815 5.195234 48 H 6.739019 8.085529 9.890502 8.068974 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470377 6.488146 6.182153 4.678439 4.366056 47 H 4.829804 6.895934 6.073839 4.789399 4.920581 48 H 3.436563 5.175661 4.688116 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696922 0.0646225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59031 -24.54342 -24.53196 -18.99217 -14.28339 Alpha occ. eigenvalues -- -14.21768 -14.21205 -14.19773 -14.18794 -10.15729 Alpha occ. eigenvalues -- -10.15426 -10.15280 -10.14561 -10.13004 -10.12048 Alpha occ. eigenvalues -- -10.11822 -10.11459 -10.11388 -10.11015 -10.10748 Alpha occ. eigenvalues -- -10.10257 -10.09913 -10.09435 -10.09379 -10.09333 Alpha occ. eigenvalues -- -10.08700 -10.08557 -10.08414 -10.08320 -10.07989 Alpha occ. eigenvalues -- -10.06424 -7.94441 -5.85587 -5.85168 -5.84784 Alpha occ. eigenvalues -- -1.21359 -1.20537 -1.04633 -1.01400 -0.94995 Alpha occ. eigenvalues -- -0.87712 -0.87362 -0.84617 -0.84522 -0.81460 Alpha occ. eigenvalues -- -0.79564 -0.78290 -0.77000 -0.74656 -0.73593 Alpha occ. eigenvalues -- -0.72595 -0.70913 -0.70067 -0.64270 -0.63222 Alpha occ. eigenvalues -- -0.61397 -0.59951 -0.59605 -0.59063 -0.57415 Alpha occ. eigenvalues -- -0.56206 -0.55853 -0.53062 -0.52712 -0.51039 Alpha occ. eigenvalues -- -0.50507 -0.49991 -0.49031 -0.48187 -0.46719 Alpha occ. eigenvalues -- -0.45565 -0.44798 -0.43947 -0.43712 -0.42986 Alpha occ. eigenvalues -- -0.42744 -0.42159 -0.41778 -0.41108 -0.40570 Alpha occ. eigenvalues -- -0.40423 -0.40265 -0.39699 -0.39304 -0.38946 Alpha occ. eigenvalues -- -0.38110 -0.37848 -0.37648 -0.37256 -0.35436 Alpha occ. eigenvalues -- -0.35122 -0.34892 -0.34387 -0.33794 -0.33510 Alpha occ. eigenvalues -- -0.33048 -0.32853 -0.32604 -0.31578 -0.31200 Alpha occ. eigenvalues -- -0.30794 -0.30391 -0.28465 -0.27634 -0.26787 Alpha occ. eigenvalues -- -0.26349 -0.25957 -0.25402 -0.25187 -0.24863 Alpha occ. eigenvalues -- -0.23563 -0.22251 -0.21577 Alpha virt. eigenvalues -- -0.09100 -0.06237 -0.04781 -0.04348 -0.02837 Alpha virt. eigenvalues -- -0.02363 -0.01197 0.00059 0.00080 0.01872 Alpha virt. eigenvalues -- 0.05941 0.06805 0.07310 0.08347 0.08977 Alpha virt. eigenvalues -- 0.09699 0.10597 0.11147 0.11346 0.11721 Alpha virt. eigenvalues -- 0.12670 0.12751 0.13048 0.13963 0.14557 Alpha virt. eigenvalues -- 0.14823 0.15010 0.15355 0.15925 0.16107 Alpha virt. eigenvalues -- 0.17050 0.17264 0.17540 0.18442 0.19414 Alpha virt. eigenvalues -- 0.20371 0.20407 0.20920 0.21499 0.22031 Alpha virt. eigenvalues -- 0.22980 0.23869 0.24656 0.24936 0.25889 Alpha virt. eigenvalues -- 0.26697 0.28136 0.28476 0.28606 0.30411 Alpha virt. eigenvalues -- 0.31137 0.31321 0.32179 0.33386 0.34584 Alpha virt. eigenvalues -- 0.36263 0.36956 0.38097 0.38271 0.39068 Alpha virt. eigenvalues -- 0.40477 0.41928 0.43592 0.43713 0.46790 Alpha virt. eigenvalues -- 0.47357 0.48225 0.49016 0.49560 0.50206 Alpha virt. eigenvalues -- 0.50230 0.51023 0.51675 0.51998 0.52872 Alpha virt. eigenvalues -- 0.53301 0.53844 0.54042 0.54545 0.54928 Alpha virt. eigenvalues -- 0.55382 0.55907 0.55961 0.56523 0.57066 Alpha virt. eigenvalues -- 0.57326 0.57607 0.58148 0.58323 0.58662 Alpha virt. eigenvalues -- 0.59002 0.59383 0.60103 0.60581 0.60908 Alpha virt. eigenvalues -- 0.61672 0.61830 0.62915 0.63840 0.64037 Alpha virt. eigenvalues -- 0.64247 0.64817 0.64951 0.65661 0.67566 Alpha virt. eigenvalues -- 0.67863 0.68405 0.69276 0.69908 0.70888 Alpha virt. eigenvalues -- 0.71321 0.71873 0.73033 0.73878 0.74244 Alpha virt. eigenvalues -- 0.75109 0.75480 0.76223 0.76387 0.77164 Alpha virt. eigenvalues -- 0.77349 0.77939 0.78277 0.78671 0.79547 Alpha virt. eigenvalues -- 0.79765 0.79996 0.80289 0.80627 0.81580 Alpha virt. eigenvalues -- 0.82375 0.82589 0.83070 0.83873 0.84291 Alpha virt. eigenvalues -- 0.84471 0.84814 0.85188 0.86154 0.86535 Alpha virt. eigenvalues -- 0.86856 0.87352 0.87687 0.87949 0.89067 Alpha virt. eigenvalues -- 0.90842 0.91305 0.92030 0.92808 0.93466 Alpha virt. eigenvalues -- 0.93909 0.94827 0.95229 0.96658 0.98047 Alpha virt. eigenvalues -- 0.98814 0.99148 1.00285 1.01145 1.01586 Alpha virt. eigenvalues -- 1.02590 1.04000 1.04383 1.06464 1.09023 Alpha virt. eigenvalues -- 1.09636 1.10135 1.11233 1.11759 1.12331 Alpha virt. eigenvalues -- 1.13263 1.13681 1.15866 1.16488 1.17719 Alpha virt. eigenvalues -- 1.18144 1.18444 1.19559 1.19858 1.20442 Alpha virt. eigenvalues -- 1.21140 1.22028 1.23966 1.25180 1.25668 Alpha virt. eigenvalues -- 1.26323 1.27634 1.27859 1.29048 1.29803 Alpha virt. eigenvalues -- 1.30398 1.31733 1.32035 1.33128 1.33258 Alpha virt. eigenvalues -- 1.33683 1.33778 1.34287 1.34987 1.35196 Alpha virt. eigenvalues -- 1.36116 1.37348 1.37673 1.38815 1.39267 Alpha virt. eigenvalues -- 1.41056 1.41492 1.43130 1.43625 1.45547 Alpha virt. eigenvalues -- 1.45900 1.46443 1.47230 1.48047 1.49057 Alpha virt. eigenvalues -- 1.50640 1.51266 1.51788 1.53732 1.54970 Alpha virt. eigenvalues -- 1.56297 1.57036 1.57958 1.60857 1.61561 Alpha virt. eigenvalues -- 1.62928 1.64206 1.65539 1.66829 1.68250 Alpha virt. eigenvalues -- 1.68958 1.72579 1.72955 1.73541 1.74063 Alpha virt. eigenvalues -- 1.74631 1.75399 1.75869 1.77528 1.77992 Alpha virt. eigenvalues -- 1.78584 1.79411 1.80111 1.81110 1.81302 Alpha virt. eigenvalues -- 1.81732 1.82121 1.82803 1.84348 1.85184 Alpha virt. eigenvalues -- 1.85886 1.86123 1.86420 1.88438 1.88588 Alpha virt. eigenvalues -- 1.90034 1.90322 1.90616 1.91591 1.91678 Alpha virt. eigenvalues -- 1.91865 1.91955 1.92675 1.93413 1.94397 Alpha virt. eigenvalues -- 1.95037 1.95803 1.96157 1.96527 1.97145 Alpha virt. eigenvalues -- 1.97496 1.99827 2.00624 2.01415 2.02886 Alpha virt. eigenvalues -- 2.03731 2.04539 2.04854 2.06177 2.07120 Alpha virt. eigenvalues -- 2.07807 2.08218 2.08436 2.09629 2.10646 Alpha virt. eigenvalues -- 2.10841 2.11256 2.13360 2.14581 2.15129 Alpha virt. eigenvalues -- 2.17517 2.17682 2.20992 2.22211 2.23167 Alpha virt. 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0.000000 0.000000 18 C -0.007946 -0.000142 -0.000125 -0.009182 -0.000000 -0.000000 19 C -0.000170 -0.003476 -0.003598 -0.000158 -0.000000 0.000000 20 C -0.034547 0.001485 0.001525 -0.035456 -0.000000 -0.000000 21 C 0.372531 -0.024425 0.000421 0.003819 -0.000000 -0.000000 22 C -0.027293 0.376033 0.003284 0.000490 0.000000 -0.000000 23 C 0.002415 -0.036253 -0.036734 0.002609 -0.000000 0.000000 24 C 0.000558 0.003201 0.376816 -0.031880 0.000000 0.000000 25 C 0.003680 0.000500 -0.024847 0.377200 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027595 0.000230 27 C -0.000000 -0.000000 0.000000 0.000000 0.370653 0.003897 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033789 -0.030490 29 C 0.000000 0.000000 0.000000 -0.000000 0.004378 0.371707 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000067 -0.024648 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003263 0.002023 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 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0.000068 0.001154 -0.000203 2 F -0.000327 0.007450 0.000166 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003315 -0.003151 0.010583 0.000189 -0.000018 5 N -0.000000 -0.034173 -0.031609 -0.000002 0.000001 0.000000 6 N 0.000000 0.003291 0.001400 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001980 0.003823 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002450 0.003274 -0.000000 0.000000 0.000001 12 C 0.000004 0.376711 0.379482 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033196 -0.034979 -0.006822 0.004438 -0.007439 14 C 0.000001 0.000240 -0.005890 -0.034628 -0.030808 -0.031192 15 C 0.000001 -0.000076 -0.000101 0.388515 0.389271 0.385671 16 C -0.000000 0.000854 0.002669 -0.008794 -0.003925 0.005588 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000555 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003500 -0.004131 0.005009 -0.001402 -0.000021 0.007350 27 C 0.000363 -0.000254 -0.000037 0.000418 0.000021 -0.000033 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022169 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368475 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029548 0.000859 0.000081 0.000023 0.000043 0.000539 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000389 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000067 0.002799 -0.000115 -0.000060 -0.000015 35 H 0.000005 0.000136 0.000205 0.004834 -0.003394 -0.003788 36 H 0.000000 0.000000 -0.000002 -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 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000046 0.000002 -0.000021 42 H -0.004030 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493161 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.534011 -0.022126 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022126 0.533771 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553694 -0.027053 -0.027089 47 H 0.000000 -0.000007 0.000001 -0.027053 0.548300 -0.026079 48 H -0.000001 -0.000004 -0.000002 -0.027089 -0.026079 0.554908 Mulliken charges: 1 1 S 0.333155 2 F -0.337013 3 F -0.336847 4 O -0.625137 5 N -0.270160 6 N -0.303853 7 N -0.526901 8 N -0.547196 9 N -0.532754 10 C 0.186506 11 C 0.249323 12 C -0.089285 13 C 0.299754 14 C -0.147387 15 C -0.371434 16 C 0.073707 17 C -0.416255 18 C 0.307749 19 C 0.273710 20 C 0.071281 21 C -0.163602 22 C -0.137792 23 C 0.056788 24 C -0.133543 25 C -0.149426 26 C -0.032697 27 C -0.218439 28 C 0.420228 29 C -0.215177 30 C -0.207886 31 C 0.369194 32 H 0.170399 33 H 0.192303 34 H 0.363499 35 H 0.151206 36 H 0.215204 37 H 0.161296 38 H 0.186270 39 H 0.185537 40 H 0.165578 41 H 0.185557 42 H 0.185401 43 H 0.188999 44 H 0.168636 45 H 0.168024 46 H 0.143514 47 H 0.148117 48 H 0.141849 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333155 2 F -0.337013 3 F -0.336847 4 O -0.261638 5 N -0.270160 6 N -0.303853 7 N -0.526901 8 N -0.547196 9 N -0.532754 10 C 0.356905 11 C 0.441625 12 C 0.247375 13 C 0.299754 14 C 0.003819 15 C 0.062046 16 C 0.073707 17 C -0.201052 18 C 0.307749 19 C 0.273710 20 C 0.071281 21 C -0.002306 22 C 0.048478 23 C 0.056788 24 C 0.051994 25 C 0.016152 26 C -0.032697 27 C -0.032881 28 C 0.420228 29 C -0.029776 30 C -0.018887 31 C 0.369194 Electronic spatial extent (au): = 100247.5080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9031 Y= 0.8829 Z= -2.1933 Tot= 11.1565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0524 YY= -196.2180 ZZ= -226.0489 XY= -87.0482 XZ= -83.9321 YZ= 8.7052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7207 YY= 9.5551 ZZ= -20.2758 XY= -87.0482 XZ= -83.9321 YZ= 8.7052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.7196 YYY= -5162.0093 ZZZ= -3876.6951 XYY= -901.8111 XXY= -1609.1795 XXZ= -1177.3219 XZZ= -949.4701 YZZ= -1416.9687 YYZ= -1032.3322 XYZ= -505.9473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3620.6217 YYYY= -95764.9617 ZZZZ= -59169.3667 XXXY= -1851.6120 XXXZ= -2388.2452 YYYX= -10615.5497 YYYZ= -25158.9523 ZZZX= -11763.0311 ZZZY= -22517.0998 XXYY= -15345.4323 XXZZ= -10538.5879 YYZZ= -20205.5155 XXYZ= -8046.2393 YYXZ= -4408.9394 ZZXY= -4945.7028 N-N= 3.124839449096D+03 E-N=-1.045190400115D+04 KE= 1.783675576958D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,-2.8900450 69,8.1210935649,6.7385705216\F,-1.7921162736,10.9506816362,2.998569683 5\F,2.3921953668,9.3314712747,-0.0563316931\O,1.183376544,8.3214416182 ,4.4718591768\N,1.0883606918,11.2908994429,4.9519331719\N,2.3811872176 ,11.0584987299,5.2997942329\N,2.2013095771,12.98555766,4.1008333893\N, -0.4650498286,7.3064494548,6.5291566504\N,3.5496552565,3.9577994288,12 .0895723919\C,2.9960188996,12.1062515318,4.7663607798\C,1.0071584731,1 2.4312783554,4.2355628599\C,0.044746758,10.3266557799,5.2212203201\C,0 .0562524912,9.133932482,4.2288542753\C,-1.2592968669,8.3085814536,4.41 1169931\C,-1.2756504249,7.0856318132,3.4952334324\C,-1.4144714175,7.88 63064251,5.8424861616\C,-2.156193456,7.3906761476,8.1023113925\C,-0.86 21109558,7.0211809808,7.8185729442\C,2.7970439013,4.4803314057,11.3630 255573\C,0.073341995,6.371378072,8.7376859036\C,-0.2358857171,6.211281 8405,10.0981789463\C,0.6501573853,5.5919477179,10.9614297872\C,1.88051 2183,5.1164211017,10.4786743283\C,2.2025084441,5.2733281522,9.12186138 08\C,1.3065472567,5.8935636744,8.2672974429\C,0.1734831173,9.633880180 7,2.7988149263\C,1.2449905868,9.2439160809,1.9938841485\C,1.3465164955 ,9.7260213776,0.6977290727\C,0.4165717872,10.5965533758,0.1500551469\C ,-0.6529160112,10.99789704,0.943643252\C,-0.7519797288,10.5144917287,2 .237907659\H,4.0637673995,12.2413385819,4.872824733\H,0.0677898042,12. 812406382,3.8578874813\H,1.0170335432,7.8714469118,5.3199167954\H,-2.0 995179618,8.9608239486,4.1534635041\H,-2.7126127203,7.2620472414,9.019 5028437\H,-1.1764065294,6.5842259323,10.4911263777\H,0.4016565358,5.47 5936477,12.010856064\H,3.1520900138,4.9061330667,8.7473176936\H,1.5536 219789,6.0093987919,7.2176642495\H,1.9936139882,8.5677667787,2.3867229 417\H,0.5308853691,10.9519467892,-0.8673423339\H,-1.4065549475,11.6832 564996,0.5731681971\H,-0.9092202148,10.8561122052,5.1797030267\H,0.184 5201522,9.9488174078,6.236749563\H,-0.4155606759,6.4445375756,3.702509 1808\H,-2.1867936615,6.5024944798,3.6460260293\H,-1.2338897522,7.38892 0403,2.4459454793\\Version=ES64L-G16RevA.03\HF=-1795.289528\RMSD=5.246 e-09\RMSF=1.180e-06\Dipole=-4.2895904,0.3473626,-0.8629034\Quadrupole= 7.9705829,7.1040004,-15.0745833,-64.7182339,-62.4014426,6.4721144\PG=C 01 [X(C22H17F2N5O1S1)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 14 hours 23 minutes 42.8 seconds. Elapsed time: 0 days 3 hours 36 minutes 24.9 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 11:59:00 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-20963.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.890045069,8.1210935649,6.7385705216 F,0,-1.7921162736,10.9506816362,2.9985696835 F,0,2.3921953668,9.3314712747,-0.0563316931 O,0,1.183376544,8.3214416182,4.4718591768 N,0,1.0883606918,11.2908994429,4.9519331719 N,0,2.3811872176,11.0584987299,5.2997942329 N,0,2.2013095771,12.98555766,4.1008333893 N,0,-0.4650498286,7.3064494548,6.5291566504 N,0,3.5496552565,3.9577994288,12.0895723919 C,0,2.9960188996,12.1062515318,4.7663607798 C,0,1.0071584731,12.4312783554,4.2355628599 C,0,0.044746758,10.3266557799,5.2212203201 C,0,0.0562524912,9.133932482,4.2288542753 C,0,-1.2592968669,8.3085814536,4.411169931 C,0,-1.2756504249,7.0856318132,3.4952334324 C,0,-1.4144714175,7.8863064251,5.8424861616 C,0,-2.156193456,7.3906761476,8.1023113925 C,0,-0.8621109558,7.0211809808,7.8185729442 C,0,2.7970439013,4.4803314057,11.3630255573 C,0,0.073341995,6.371378072,8.7376859036 C,0,-0.2358857171,6.2112818405,10.0981789463 C,0,0.6501573853,5.5919477179,10.9614297872 C,0,1.880512183,5.1164211017,10.4786743283 C,0,2.2025084441,5.2733281522,9.1218613808 C,0,1.3065472567,5.8935636744,8.2672974429 C,0,0.1734831173,9.6338801807,2.7988149263 C,0,1.2449905868,9.2439160809,1.9938841485 C,0,1.3465164955,9.7260213776,0.6977290727 C,0,0.4165717872,10.5965533758,0.1500551469 C,0,-0.6529160112,10.99789704,0.943643252 C,0,-0.7519797288,10.5144917287,2.237907659 H,0,4.0637673995,12.2413385819,4.872824733 H,0,0.0677898042,12.812406382,3.8578874813 H,0,1.0170335432,7.8714469118,5.3199167954 H,0,-2.0995179618,8.9608239486,4.1534635041 H,0,-2.7126127203,7.2620472414,9.0195028437 H,0,-1.1764065294,6.5842259323,10.4911263777 H,0,0.4016565358,5.475936477,12.010856064 H,0,3.1520900138,4.9061330667,8.7473176936 H,0,1.5536219789,6.0093987919,7.2176642495 H,0,1.9936139882,8.5677667787,2.3867229417 H,0,0.5308853691,10.9519467892,-0.8673423339 H,0,-1.4065549475,11.6832564996,0.5731681971 H,0,-0.9092202148,10.8561122052,5.1797030267 H,0,0.1845201522,9.9488174078,6.236749563 H,0,-0.4155606759,6.4445375756,3.7025091808 H,0,-2.1867936615,6.5024944798,3.6460260293 H,0,-1.2338897522,7.388920403,2.4459454793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7422 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7123 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3604 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3482 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4105 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9744 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3588 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3492 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4462 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3268 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3593 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3234 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3073 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.379 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1693 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5516 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5637 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5194 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.528 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5004 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0944 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0926 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0922 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.093 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3754 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0805 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4636 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4236 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4043 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4037 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3834 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0854 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4046 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4033 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3848 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0845 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3957 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3952 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3866 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0826 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3866 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3909 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0837 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3851 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3793 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.2337 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7402 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.6603 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.244 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.7069 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9332 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.9483 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.8976 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.1019 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9978 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7177 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.3723 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.9007 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8357 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.4642 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.1408 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7885 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1294 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3508 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.787 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3743 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8591 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9613 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4618 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3843 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.1961 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.2916 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6904 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2112 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1241 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.238 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3334 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.7001 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.668 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4954 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3522 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2127 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8718 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.706 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.4216 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7043 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4093 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8795 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0941 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.67 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2345 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2152 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1461 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6387 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9654 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1562 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8753 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8751 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3228 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8014 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.112 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1889 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6989 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8861 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7905 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3233 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9354 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2169 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8468 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6685 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3352 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9828 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8771 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7433 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3795 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5447 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8811 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5742 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1311 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3947 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4738 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1703 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.469 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3601 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 118.9953 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7255 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2633 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.988 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0067 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0157 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.7359 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2674 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8607 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.7702 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.3605 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -169.4131 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5841 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2697 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.716 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.6809 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8703 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1648 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -76.8476 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.7274 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.9587 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 95.5783 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -26.8467 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -143.6154 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.292 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1349 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1141 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.529 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.4907 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.3975 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2959 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9862 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5133 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.8905 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 70.3316 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -168.6822 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.2629 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.1263 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.1401 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 73.2792 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -49.9092 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 71.0769 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.5037 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -57.0742 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.5042 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.5805 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.7003 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -55.1219 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.7935 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.8332 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.5884 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.673 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 1.2825 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.342 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.664 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -57.9606 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -118.7636 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.6119 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.5537 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6653 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3583 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.0711 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0405 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.0169 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.2019 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.6865 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2898 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6364 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6702 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.2091 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.4843 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0585 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.2481 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4947 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9402 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5394 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0256 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.2361 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.767 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.2209 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.776 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.7647 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.881 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.2323 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.122 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.8435 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.193 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.1535 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.804 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.157 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8535 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.2055 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4911 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8935 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0001 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.1954 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6981 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.9709 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1407 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0775 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9659 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0009 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6493 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8869 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2386 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.0306 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8392 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3347 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.5351 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4907 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.0037 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1817 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.3313 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9775 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0692 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.1535 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.7997 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7329 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0133 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.2202 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9664 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2276 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4798 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.971 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.2635 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4819 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0487 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2317 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.7623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890045 8.121094 6.738571 2 9 0 -1.792116 10.950682 2.998570 3 9 0 2.392195 9.331471 -0.056332 4 8 0 1.183377 8.321442 4.471859 5 7 0 1.088361 11.290899 4.951933 6 7 0 2.381187 11.058499 5.299794 7 7 0 2.201310 12.985558 4.100833 8 7 0 -0.465050 7.306449 6.529157 9 7 0 3.549655 3.957799 12.089572 10 6 0 2.996019 12.106252 4.766361 11 6 0 1.007158 12.431278 4.235563 12 6 0 0.044747 10.326656 5.221220 13 6 0 0.056252 9.133932 4.228854 14 6 0 -1.259297 8.308581 4.411170 15 6 0 -1.275650 7.085632 3.495233 16 6 0 -1.414471 7.886306 5.842486 17 6 0 -2.156193 7.390676 8.102311 18 6 0 -0.862111 7.021181 7.818573 19 6 0 2.797044 4.480331 11.363026 20 6 0 0.073342 6.371378 8.737686 21 6 0 -0.235886 6.211282 10.098179 22 6 0 0.650157 5.591948 10.961430 23 6 0 1.880512 5.116421 10.478674 24 6 0 2.202508 5.273328 9.121861 25 6 0 1.306547 5.893564 8.267297 26 6 0 0.173483 9.633880 2.798815 27 6 0 1.244991 9.243916 1.993884 28 6 0 1.346516 9.726021 0.697729 29 6 0 0.416572 10.596553 0.150055 30 6 0 -0.652916 10.997897 0.943643 31 6 0 -0.751980 10.514492 2.237908 32 1 0 4.063767 12.241339 4.872825 33 1 0 0.067790 12.812406 3.857887 34 1 0 1.017034 7.871447 5.319917 35 1 0 -2.099518 8.960824 4.153464 36 1 0 -2.712613 7.262047 9.019503 37 1 0 -1.176407 6.584226 10.491126 38 1 0 0.401657 5.475936 12.010856 39 1 0 3.152090 4.906133 8.747318 40 1 0 1.553622 6.009399 7.217664 41 1 0 1.993614 8.567767 2.386723 42 1 0 0.530885 10.951947 -0.867342 43 1 0 -1.406555 11.683256 0.573168 44 1 0 -0.909220 10.856112 5.179703 45 1 0 0.184520 9.948817 6.236750 46 1 0 -0.415561 6.444538 3.702509 47 1 0 -2.186794 6.502494 3.646026 48 1 0 -1.233890 7.388920 2.445945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816599 0.000000 3 F 8.691247 5.427958 0.000000 4 O 4.665928 4.235215 4.794363 0.000000 5 N 5.391424 3.496931 5.533720 3.009515 0.000000 6 N 6.203573 4.766940 5.627684 3.100276 1.358830 7 N 7.519479 4.615534 5.538123 4.788301 2.198839 8 N 2.566730 5.244671 7.458768 2.824888 4.558131 9 N 9.350721 12.652322 13.331881 9.092316 10.525123 10 C 7.376777 5.233227 5.596639 4.206803 2.082882 11 C 6.327001 3.399744 5.472430 4.120394 1.349164 12 C 3.972387 2.950195 5.861183 2.424645 1.446171 13 C 4.000648 2.868910 4.884513 1.410532 2.498119 14 C 2.848032 3.043030 5.859887 2.443461 3.833816 15 C 3.767982 3.930906 5.577679 2.920246 5.039325 16 C 1.742243 4.197722 7.167654 2.969305 4.318392 17 C 1.712261 6.233327 9.540335 5.019884 5.971914 18 C 2.547299 6.287950 8.828481 4.132214 5.500224 19 C 8.184358 11.527790 12.413669 8.052715 9.508183 20 C 3.979903 7.575448 9.564203 4.819979 6.289982 21 C 4.688167 8.676878 10.943330 6.174346 7.351190 22 C 6.063180 9.903932 11.764769 7.060381 8.293619 23 C 6.765697 10.172451 11.358469 6.843974 8.324455 24 C 6.302693 9.256569 10.037118 5.652623 7.405457 25 C 4.991020 7.933199 9.070868 4.507229 6.338019 26 C 5.214921 2.374331 3.628498 2.354030 2.866816 27 C 6.393066 3.625805 2.350985 2.644828 3.600657 28 C 7.550895 4.079789 1.348229 4.030325 4.540236 29 C 7.776256 3.621843 2.355019 4.943897 4.898107 30 C 6.845577 2.350049 3.612427 4.794131 4.379987 31 C 5.527716 1.360424 4.068035 3.680436 3.369807 32 H 8.295356 6.282515 5.963058 4.880883 3.124522 33 H 6.249443 2.768338 5.730696 4.668004 2.133889 34 H 4.164152 4.770918 5.738187 0.974355 3.439935 35 H 2.830699 2.321165 6.167272 3.359700 4.028570 36 H 2.443787 7.120742 10.616607 6.081292 6.871985 37 H 4.402294 8.693874 11.468703 6.694630 7.613449 38 H 6.754935 10.770644 12.823588 8.095953 9.171355 39 H 7.132912 9.696899 9.882576 5.815472 7.709031 40 H 4.943173 7.308283 8.040546 3.608610 5.765783 41 H 6.556540 4.514908 2.590488 2.250545 3.849057 42 H 8.807179 4.510168 2.597721 5.987685 5.855735 43 H 7.273372 2.562791 4.511947 5.762754 5.054912 44 H 3.719417 2.354950 6.374946 3.362225 2.057000 45 H 3.611835 3.923854 6.697598 2.600174 2.066123 46 H 4.260467 4.764008 5.508790 2.582880 5.225903 47 H 3.560654 4.512354 6.532817 3.917731 5.946499 48 H 4.658922 3.647349 4.814913 3.288936 5.186353 6 7 8 9 10 6 N 0.000000 7 N 2.276712 0.000000 8 N 4.867265 6.727444 0.000000 9 N 9.893752 12.130062 7.632138 0.000000 10 C 1.326784 1.359290 6.174508 10.969650 0.000000 11 C 2.214739 1.323395 5.804467 11.830030 2.083976 12 C 2.449637 3.602192 3.330501 10.001049 3.476185 13 C 3.202529 4.410519 2.983763 10.039278 4.214952 14 C 4.648099 5.826338 2.474058 10.050532 5.714558 15 C 5.693204 6.874964 3.148098 10.340676 6.713386 16 C 4.976379 6.489190 1.307345 8.893920 6.198258 17 C 6.472623 8.142626 2.311250 7.761418 7.740188 18 C 5.758747 7.666807 1.378996 6.862173 7.075246 19 C 8.955892 11.199697 6.480315 1.169331 10.085149 20 C 6.254147 8.353204 2.458013 5.398635 7.563216 21 C 7.305414 9.370106 3.740298 4.834682 8.580452 22 C 8.058149 10.204868 4.881419 3.514290 9.290753 23 C 7.898086 10.134253 5.088868 2.592959 9.095747 24 C 6.936016 9.202674 4.239289 3.514645 8.141799 25 C 6.052890 8.273838 2.855860 4.836166 7.328599 26 C 3.627450 4.128084 4.442984 11.398886 4.236811 27 C 3.938616 4.399280 5.219838 11.626583 4.352665 28 C 4.901535 4.789193 6.568230 12.957635 4.994008 29 C 5.531087 4.949877 7.231527 14.015753 5.499365 30 C 5.309002 4.697366 6.697764 13.836774 5.399662 31 C 4.414502 4.277684 5.365509 12.591647 4.793148 32 H 2.100593 2.149089 6.899765 10.998308 1.081513 33 H 3.241465 2.154277 6.142895 12.581259 3.146189 34 H 3.466788 5.389137 1.994506 8.219431 4.707056 35 H 5.078487 5.890532 3.324509 10.951038 6.019456 36 H 7.361798 9.005471 3.354897 7.717472 8.610691 37 H 7.721756 9.655147 4.089601 5.638156 8.981917 38 H 8.951083 11.054484 5.843885 3.495831 10.157485 39 H 7.094456 9.368613 4.874983 3.496864 8.228857 40 H 5.464110 7.668176 2.496281 5.650548 6.727630 41 H 3.852265 4.743226 4.979529 10.854416 4.380453 42 H 6.439607 5.622158 8.306006 15.030393 6.256829 43 H 6.089196 5.211247 7.450951 14.726652 6.094624 44 H 3.298812 3.920956 3.823404 10.733806 4.121237 45 H 2.633367 4.225088 2.736704 9.026182 3.836807 46 H 5.626878 7.056317 2.955550 9.604667 6.695197 47 H 6.660223 7.841710 3.452997 10.520256 7.714842 48 H 5.888891 6.772119 4.155783 11.298426 6.747568 11 12 13 14 15 11 C 0.000000 12 C 2.515391 0.000000 13 C 3.431728 1.551616 0.000000 14 C 4.707896 2.535613 1.563686 0.000000 15 C 5.859628 3.902142 2.551020 1.528009 0.000000 16 C 5.394744 2.910428 2.514639 1.500354 2.483938 17 C 7.096916 4.665276 4.789314 3.907877 4.700380 18 C 6.752872 4.300558 4.265348 3.664090 4.343551 19 C 10.826910 8.914955 8.947868 8.912783 9.234532 20 C 7.606807 5.292501 5.287869 4.924167 5.460151 21 C 8.637348 6.387471 6.563246 6.147203 6.741253 22 C 9.599020 7.465520 7.630593 7.343842 7.853911 23 C 9.656414 7.626100 7.650397 7.540749 7.912496 24 C 8.748773 6.738476 6.591828 6.586917 6.858642 25 C 7.686757 5.524765 5.326561 5.223561 5.555301 26 C 3.253413 2.522808 1.519442 2.531593 3.013064 27 C 3.903968 3.609516 2.533828 3.604106 3.642234 28 C 4.466525 4.745244 3.805811 4.752793 4.655475 29 C 4.517342 5.091936 4.348068 5.118638 5.136186 30 C 3.955650 4.385768 3.843162 4.429882 4.712136 31 C 3.280132 3.093576 2.554027 3.137910 3.689469 32 H 3.128105 4.465413 5.111834 6.634359 7.549070 33 H 1.081809 2.835166 3.697150 4.727761 5.893411 34 H 4.687002 2.642562 1.925458 2.489696 3.033706 35 H 4.658566 2.757439 2.164023 1.094442 2.151365 36 H 7.965157 5.605516 5.841308 4.944097 5.710826 37 H 8.836744 6.577910 6.872882 6.320296 7.014540 38 H 10.449813 8.352007 8.605800 8.278760 8.827248 39 H 9.032412 7.174330 6.919177 7.059686 7.206906 40 H 7.101555 4.990110 4.575785 4.590769 4.797869 41 H 4.395228 3.863438 2.732647 3.840181 3.756808 42 H 5.334313 6.139863 5.431544 6.168859 6.102789 43 H 4.449571 5.054803 4.690725 5.112766 5.449198 44 H 2.654252 1.091834 2.191382 2.683861 4.145869 45 H 3.293037 1.092519 2.170745 2.847406 4.224434 46 H 6.176515 4.193949 2.780736 2.165352 1.092575 47 H 6.760130 4.699491 3.506481 2.169711 1.092231 48 H 5.800897 4.238791 2.808611 2.169915 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429529 0.000000 18 C 2.226761 1.375385 0.000000 19 C 7.733944 6.605825 5.692844 0.000000 20 C 3.590373 2.532488 1.463586 4.229305 0.000000 21 C 4.722890 3.010322 2.498939 3.714120 1.404348 22 C 5.977488 4.391536 3.769246 2.450733 2.425956 23 C 6.326407 5.207142 4.269219 1.423628 2.805677 24 C 5.537554 4.951861 3.761043 2.450537 2.426243 25 C 4.153875 3.776128 2.485146 3.715150 1.403698 26 C 3.852213 6.211798 5.752966 10.333820 6.776735 27 C 4.871096 7.232941 6.580838 10.624567 7.423146 28 C 6.121775 8.517667 7.930991 11.973715 8.804289 29 C 6.565206 8.951824 8.557131 12.992518 9.576916 30 C 5.853258 8.155882 7.944979 12.764968 9.092812 31 C 4.509905 6.791264 6.584768 11.501062 7.752010 32 H 7.065242 8.523287 7.758335 10.196104 8.081898 33 H 5.513818 7.235772 7.077431 11.541204 8.080799 34 H 2.487070 4.247615 3.239972 7.154528 3.849923 35 H 2.115815 4.249938 4.327403 9.799434 5.695757 36 H 3.488310 1.080457 2.219145 6.601997 2.938410 37 H 4.833420 2.704955 2.726216 4.579835 2.163730 38 H 6.867095 5.048321 4.643288 2.673723 3.409289 39 H 6.178427 5.896343 4.631393 2.673816 3.409652 40 H 3.771402 4.056262 2.687110 4.590007 2.152376 41 H 4.901197 7.160614 6.328672 9.895789 6.989013 42 H 7.629178 10.017870 9.635169 14.021383 10.651175 43 H 6.494814 8.699207 8.632917 13.637206 9.852182 44 H 3.084527 4.701684 4.655379 9.623952 5.808400 45 H 2.639350 3.937429 3.488360 7.937778 4.366362 46 H 2.766952 4.825271 4.180180 8.535950 5.059386 47 H 2.708478 4.544038 4.408397 9.406373 5.572289 48 H 3.437512 5.731066 5.398016 10.208949 6.506170 21 22 23 24 25 21 C 0.000000 22 C 1.383419 0.000000 23 C 2.413014 1.404618 0.000000 24 C 2.789036 2.428029 1.403297 0.000000 25 C 2.414989 2.789295 2.413208 1.384817 0.000000 26 C 8.072328 9.121004 9.072024 7.944323 6.721466 27 C 8.778921 9.700906 9.456837 8.215258 7.112269 28 C 10.160012 11.086886 10.825916 9.566881 8.484556 29 C 10.891349 11.915807 11.783690 10.583931 9.423364 30 C 10.338816 11.457676 11.485941 10.383034 9.139454 31 C 8.975959 10.114211 10.197030 9.142626 7.870454 32 H 9.063825 9.640448 9.325052 8.370888 7.708369 33 H 9.088911 10.145664 10.312564 9.439499 8.297457 34 H 5.211309 6.095686 5.911729 4.755035 3.561305 35 H 6.809754 8.078270 8.404068 7.535916 6.158977 36 H 2.898590 4.227119 5.275385 5.303197 4.311868 37 H 1.085391 2.131229 3.391070 3.874327 3.404040 38 H 2.146049 1.084669 2.159594 3.410338 3.873948 39 H 3.873838 3.410616 2.158408 1.084814 2.147433 40 H 3.397125 3.873796 3.396830 2.142153 1.084525 41 H 8.366017 9.175291 8.797969 7.500603 6.496505 42 H 11.970986 12.987058 12.829924 11.611426 10.470460 43 H 11.047117 12.216795 12.330742 11.277973 10.004054 44 H 6.798473 7.973171 8.294924 7.509390 6.250580 45 H 5.390413 6.443736 6.649990 5.852892 4.671954 46 H 6.402444 7.386108 7.276830 6.131508 4.909839 47 H 6.746934 7.898894 8.071509 7.124717 5.824979 48 H 7.806377 8.904618 8.910022 7.800796 6.525186 26 27 28 29 30 26 C 0.000000 27 C 1.395748 0.000000 28 C 2.408124 1.386633 0.000000 29 C 2.828738 2.432203 1.386568 0.000000 30 C 2.446454 2.789535 2.382409 1.390922 0.000000 31 C 1.395197 2.379454 2.719839 2.394029 1.385141 32 H 5.121979 5.021787 5.580475 6.189661 6.263523 33 H 3.351990 4.194572 4.598643 4.333552 3.507803 34 H 3.189624 3.605292 4.991255 5.874881 5.631624 35 H 2.730313 3.991198 4.939917 5.003359 4.067588 36 H 7.256177 8.303598 9.581212 9.978869 9.133369 37 H 8.384167 9.227147 10.589932 11.205985 10.531333 38 H 10.109513 10.735390 12.121998 12.918960 12.413193 39 H 8.161396 8.249985 9.554439 10.666624 10.605894 40 H 5.879445 6.151848 7.507711 8.502116 8.313679 41 H 2.149254 1.082560 2.147787 3.406717 3.871968 42 H 3.912256 3.407922 2.148859 1.083730 2.164062 43 H 3.413205 3.872920 3.380190 2.164195 1.083947 44 H 2.886993 4.170041 5.143301 5.207922 4.246174 45 H 3.452347 4.429830 5.663976 6.125460 5.460663 46 H 3.366830 3.676051 4.785578 5.527351 5.329236 47 H 4.011764 4.692772 5.618528 5.980020 5.464824 48 H 2.673024 3.128932 3.895741 4.275985 3.952108 31 32 33 34 35 31 C 0.000000 32 H 5.754668 0.000000 33 H 2.928612 4.162217 0.000000 34 H 4.428755 5.345880 5.239434 0.000000 35 H 2.810533 7.018928 4.429365 3.501464 0.000000 36 H 7.772548 9.375906 8.073376 5.288532 5.190382 37 H 9.151106 9.540842 9.183579 5.762771 6.831275 38 H 11.055697 10.494437 10.972974 7.133430 8.952035 39 H 9.437577 8.345543 9.794314 5.009853 8.069907 40 H 7.099974 7.115910 7.731540 2.712305 5.607644 41 H 3.369001 4.895035 4.887749 3.168943 4.475444 42 H 3.388169 6.862456 5.099369 6.928780 6.007669 43 H 2.136782 6.980181 3.773334 6.552503 4.550863 44 H 2.965736 5.171425 2.555158 3.555044 2.462132 45 H 4.145812 4.707919 3.724614 2.418497 3.245465 46 H 4.338521 7.418687 6.388077 2.589286 3.061171 47 H 4.487495 8.573732 6.703956 3.865288 2.511671 48 H 3.169340 7.582933 5.753447 3.682282 2.477057 36 37 38 39 40 36 H 0.000000 37 H 2.232722 0.000000 38 H 4.673014 2.455233 0.000000 39 H 6.326069 4.959107 4.305838 0.000000 40 H 4.797552 4.301051 4.958457 2.472273 0.000000 41 H 8.236944 8.925515 10.233166 7.430127 5.484235 42 H 11.040170 12.288476 13.994691 11.656083 9.531112 43 H 9.622549 11.154325 13.138537 11.555404 9.225217 44 H 5.559999 6.821409 8.793710 8.038928 5.805989 45 H 4.832787 5.592166 7.307128 6.366953 4.284350 46 H 5.849375 6.832549 8.404443 6.367489 4.052572 47 H 5.452308 6.919752 8.816137 7.554815 5.195234 48 H 6.739019 8.085529 9.890502 8.068974 5.695841 41 42 43 44 45 41 H 0.000000 42 H 4.291017 0.000000 43 H 4.955442 2.522610 0.000000 44 H 4.632894 6.216900 4.706556 0.000000 45 H 4.472452 7.182921 6.133185 1.771101 0.000000 46 H 3.470377 6.488146 6.182153 4.678439 4.366056 47 H 4.829804 6.895934 6.073839 4.789399 4.920581 48 H 3.436563 5.175661 4.688116 4.427218 4.789066 46 47 48 46 H 0.000000 47 H 1.773081 0.000000 48 H 1.772138 1.770302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417300 0.0696922 0.0646225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8394490959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1106 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2395 622. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28952795 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13572138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 6.27D+02 1.47D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.41D+02 2.04D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.76D+00 1.53D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.06D-02 7.22D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.95D-05 4.36D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.50D-08 1.49D-05. 27 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.31D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.68D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.53D-15 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 382.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59031 -24.54342 -24.53196 -18.99217 -14.28339 Alpha occ. eigenvalues -- -14.21768 -14.21205 -14.19773 -14.18794 -10.15729 Alpha occ. eigenvalues -- -10.15426 -10.15280 -10.14561 -10.13004 -10.12048 Alpha occ. eigenvalues -- -10.11822 -10.11459 -10.11388 -10.11015 -10.10748 Alpha occ. eigenvalues -- -10.10257 -10.09913 -10.09435 -10.09379 -10.09333 Alpha occ. eigenvalues -- -10.08700 -10.08557 -10.08414 -10.08320 -10.07989 Alpha occ. eigenvalues -- -10.06424 -7.94441 -5.85587 -5.85168 -5.84784 Alpha occ. eigenvalues -- -1.21359 -1.20537 -1.04633 -1.01400 -0.94995 Alpha occ. eigenvalues -- -0.87712 -0.87362 -0.84617 -0.84522 -0.81460 Alpha occ. eigenvalues -- -0.79564 -0.78290 -0.77000 -0.74656 -0.73593 Alpha occ. eigenvalues -- -0.72595 -0.70913 -0.70067 -0.64270 -0.63222 Alpha occ. eigenvalues -- -0.61397 -0.59951 -0.59605 -0.59063 -0.57415 Alpha occ. eigenvalues -- -0.56206 -0.55853 -0.53062 -0.52712 -0.51039 Alpha occ. eigenvalues -- -0.50507 -0.49991 -0.49031 -0.48187 -0.46719 Alpha occ. eigenvalues -- -0.45565 -0.44798 -0.43947 -0.43712 -0.42986 Alpha occ. eigenvalues -- -0.42744 -0.42159 -0.41778 -0.41108 -0.40570 Alpha occ. eigenvalues -- -0.40423 -0.40265 -0.39699 -0.39304 -0.38946 Alpha occ. eigenvalues -- -0.38110 -0.37848 -0.37648 -0.37256 -0.35436 Alpha occ. eigenvalues -- -0.35122 -0.34892 -0.34387 -0.33794 -0.33510 Alpha occ. eigenvalues -- -0.33048 -0.32853 -0.32604 -0.31578 -0.31200 Alpha occ. eigenvalues -- -0.30794 -0.30391 -0.28465 -0.27634 -0.26787 Alpha occ. eigenvalues -- -0.26349 -0.25957 -0.25402 -0.25187 -0.24863 Alpha occ. eigenvalues -- -0.23563 -0.22251 -0.21577 Alpha virt. eigenvalues -- -0.09100 -0.06237 -0.04781 -0.04348 -0.02837 Alpha virt. eigenvalues -- -0.02363 -0.01197 0.00059 0.00080 0.01872 Alpha virt. eigenvalues -- 0.05941 0.06805 0.07310 0.08347 0.08977 Alpha virt. eigenvalues -- 0.09699 0.10597 0.11147 0.11346 0.11721 Alpha virt. eigenvalues -- 0.12670 0.12751 0.13048 0.13963 0.14557 Alpha virt. eigenvalues -- 0.14823 0.15010 0.15355 0.15925 0.16107 Alpha virt. eigenvalues -- 0.17050 0.17264 0.17540 0.18442 0.19414 Alpha virt. eigenvalues -- 0.20371 0.20407 0.20920 0.21499 0.22031 Alpha virt. eigenvalues -- 0.22980 0.23869 0.24656 0.24936 0.25889 Alpha virt. eigenvalues -- 0.26697 0.28136 0.28476 0.28606 0.30411 Alpha virt. eigenvalues -- 0.31137 0.31321 0.32179 0.33386 0.34584 Alpha virt. eigenvalues -- 0.36263 0.36956 0.38097 0.38271 0.39068 Alpha virt. eigenvalues -- 0.40477 0.41928 0.43592 0.43713 0.46790 Alpha virt. eigenvalues -- 0.47357 0.48225 0.49016 0.49560 0.50206 Alpha virt. eigenvalues -- 0.50230 0.51023 0.51675 0.51998 0.52872 Alpha virt. eigenvalues -- 0.53301 0.53844 0.54042 0.54545 0.54928 Alpha virt. eigenvalues -- 0.55382 0.55907 0.55961 0.56523 0.57066 Alpha virt. eigenvalues -- 0.57326 0.57607 0.58148 0.58323 0.58662 Alpha virt. eigenvalues -- 0.59002 0.59383 0.60103 0.60581 0.60908 Alpha virt. eigenvalues -- 0.61672 0.61830 0.62915 0.63840 0.64037 Alpha virt. eigenvalues -- 0.64247 0.64817 0.64951 0.65661 0.67566 Alpha virt. eigenvalues -- 0.67863 0.68405 0.69276 0.69908 0.70888 Alpha virt. eigenvalues -- 0.71321 0.71873 0.73033 0.73878 0.74244 Alpha virt. eigenvalues -- 0.75109 0.75480 0.76223 0.76387 0.77164 Alpha virt. eigenvalues -- 0.77349 0.77939 0.78277 0.78671 0.79547 Alpha virt. eigenvalues -- 0.79765 0.79996 0.80289 0.80627 0.81580 Alpha virt. eigenvalues -- 0.82375 0.82589 0.83070 0.83873 0.84291 Alpha virt. eigenvalues -- 0.84471 0.84814 0.85188 0.86154 0.86535 Alpha virt. eigenvalues -- 0.86856 0.87352 0.87687 0.87949 0.89067 Alpha virt. eigenvalues -- 0.90842 0.91305 0.92030 0.92808 0.93466 Alpha virt. eigenvalues -- 0.93909 0.94827 0.95229 0.96658 0.98047 Alpha virt. eigenvalues -- 0.98814 0.99148 1.00285 1.01145 1.01586 Alpha virt. eigenvalues -- 1.02590 1.04000 1.04383 1.06464 1.09023 Alpha virt. eigenvalues -- 1.09636 1.10135 1.11233 1.11759 1.12331 Alpha virt. eigenvalues -- 1.13263 1.13681 1.15866 1.16488 1.17719 Alpha virt. eigenvalues -- 1.18144 1.18444 1.19559 1.19858 1.20442 Alpha virt. eigenvalues -- 1.21140 1.22028 1.23966 1.25180 1.25668 Alpha virt. eigenvalues -- 1.26323 1.27634 1.27859 1.29048 1.29803 Alpha virt. eigenvalues -- 1.30398 1.31733 1.32035 1.33128 1.33258 Alpha virt. eigenvalues -- 1.33683 1.33778 1.34287 1.34987 1.35196 Alpha virt. eigenvalues -- 1.36116 1.37348 1.37673 1.38815 1.39267 Alpha virt. eigenvalues -- 1.41056 1.41492 1.43130 1.43625 1.45547 Alpha virt. eigenvalues -- 1.45900 1.46443 1.47230 1.48047 1.49057 Alpha virt. eigenvalues -- 1.50640 1.51266 1.51788 1.53732 1.54970 Alpha virt. eigenvalues -- 1.56297 1.57036 1.57958 1.60857 1.61561 Alpha virt. eigenvalues -- 1.62928 1.64206 1.65539 1.66829 1.68250 Alpha virt. eigenvalues -- 1.68958 1.72579 1.72955 1.73541 1.74063 Alpha virt. eigenvalues -- 1.74631 1.75399 1.75869 1.77528 1.77992 Alpha virt. eigenvalues -- 1.78584 1.79411 1.80111 1.81110 1.81302 Alpha virt. eigenvalues -- 1.81732 1.82121 1.82803 1.84348 1.85184 Alpha virt. eigenvalues -- 1.85886 1.86123 1.86420 1.88438 1.88588 Alpha virt. eigenvalues -- 1.90034 1.90322 1.90616 1.91591 1.91678 Alpha virt. eigenvalues -- 1.91865 1.91955 1.92675 1.93413 1.94397 Alpha virt. eigenvalues -- 1.95037 1.95803 1.96157 1.96527 1.97145 Alpha virt. eigenvalues -- 1.97496 1.99827 2.00624 2.01415 2.02886 Alpha virt. eigenvalues -- 2.03731 2.04539 2.04854 2.06177 2.07120 Alpha virt. eigenvalues -- 2.07807 2.08218 2.08436 2.09629 2.10646 Alpha virt. eigenvalues -- 2.10841 2.11256 2.13360 2.14581 2.15129 Alpha virt. eigenvalues -- 2.17517 2.17682 2.20992 2.22211 2.23167 Alpha virt. eigenvalues -- 2.24210 2.24315 2.25227 2.26256 2.26494 Alpha virt. eigenvalues -- 2.27112 2.28226 2.28481 2.29757 2.30115 Alpha virt. eigenvalues -- 2.30429 2.32242 2.32659 2.33397 2.33826 Alpha virt. eigenvalues -- 2.35351 2.36537 2.36637 2.37693 2.38247 Alpha virt. eigenvalues -- 2.39747 2.40164 2.41207 2.41567 2.41703 Alpha virt. eigenvalues -- 2.42520 2.44361 2.45425 2.46769 2.47367 Alpha virt. eigenvalues -- 2.47884 2.49229 2.49852 2.50457 2.52099 Alpha virt. eigenvalues -- 2.52566 2.53535 2.54973 2.55515 2.56581 Alpha virt. eigenvalues -- 2.57018 2.58231 2.58493 2.59813 2.60701 Alpha virt. eigenvalues -- 2.61243 2.61881 2.63145 2.63439 2.63937 Alpha virt. eigenvalues -- 2.66076 2.66347 2.66508 2.67482 2.68115 Alpha virt. eigenvalues -- 2.69253 2.70655 2.71308 2.72236 2.73453 Alpha virt. eigenvalues -- 2.74919 2.75800 2.77143 2.78052 2.79138 Alpha virt. eigenvalues -- 2.80870 2.81999 2.83371 2.83787 2.85129 Alpha virt. eigenvalues -- 2.85562 2.86096 2.87437 2.90050 2.92026 Alpha virt. eigenvalues -- 2.92800 2.94540 2.96138 2.97599 2.98701 Alpha virt. eigenvalues -- 3.01073 3.01636 3.06236 3.07847 3.08978 Alpha virt. eigenvalues -- 3.10461 3.11150 3.11733 3.12759 3.16196 Alpha virt. eigenvalues -- 3.19709 3.22597 3.23409 3.24828 3.26455 Alpha virt. eigenvalues -- 3.30713 3.31035 3.31460 3.34721 3.38047 Alpha virt. eigenvalues -- 3.41063 3.42718 3.44219 3.46528 3.48954 Alpha virt. eigenvalues -- 3.50173 3.51549 3.51998 3.52372 3.54395 Alpha virt. eigenvalues -- 3.57622 3.58224 3.66816 3.81482 3.86259 Alpha virt. eigenvalues -- 3.87407 4.02609 4.12767 4.14178 4.16053 Alpha virt. eigenvalues -- 4.17552 4.18840 4.21376 4.21936 4.22991 Alpha virt. eigenvalues -- 4.26428 4.27305 4.34357 4.35073 4.39419 Alpha virt. eigenvalues -- 4.40855 4.45337 4.49771 4.51195 4.52244 Alpha virt. eigenvalues -- 4.53198 4.57327 4.61262 4.72016 4.73498 Alpha virt. eigenvalues -- 4.76722 4.85927 4.93562 5.00231 5.33349 Alpha virt. eigenvalues -- 5.82665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.315700 -0.000059 0.000000 -0.000378 -0.000036 -0.000000 2 F -0.000059 9.167110 0.000000 0.000018 -0.001056 -0.000005 3 F 0.000000 0.000000 9.149509 0.000000 -0.000000 0.000000 4 O -0.000378 0.000018 0.000000 8.283879 -0.001887 0.003867 5 N -0.000036 -0.001056 -0.000000 -0.001887 6.742863 0.274516 6 N -0.000000 -0.000005 0.000000 0.003867 0.274516 6.833418 7 N 0.000000 0.000018 -0.000000 0.000000 -0.084118 -0.068821 8 N -0.077443 -0.000000 0.000000 -0.014001 0.000047 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000174 -0.118237 0.454739 11 C -0.000000 -0.000456 -0.000000 -0.000006 0.370711 -0.105815 12 C 0.000443 -0.000708 0.000000 -0.052917 0.243354 -0.048600 13 C 0.001607 -0.000371 -0.000033 0.212390 -0.047997 -0.001504 14 C -0.059426 -0.006178 0.000000 -0.046798 0.003064 0.000069 15 C 0.001435 -0.000005 -0.000000 -0.003968 -0.000084 0.000000 16 C 0.294745 0.000190 -0.000000 -0.007209 0.000109 -0.000011 17 C 0.306460 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.085474 0.000000 -0.000000 0.000362 -0.000000 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.002427 -0.000000 -0.000000 0.000073 -0.000000 -0.000000 21 C 0.000254 -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 0.000037 -0.000000 -0.000000 -0.000077 0.000000 0.000000 26 C -0.000228 -0.054149 0.003262 -0.051146 -0.006191 -0.000339 27 C 0.000002 0.003124 -0.033238 -0.007400 0.000359 0.000361 28 C 0.000000 -0.000093 0.254552 0.000588 -0.000035 -0.000025 29 C 0.000000 0.003049 -0.038736 -0.000006 0.000033 0.000001 30 C -0.000001 -0.041290 0.003168 -0.000065 -0.000029 0.000003 31 C -0.000012 0.244368 0.000137 0.002218 -0.000605 0.000019 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004901 -0.046270 33 H -0.000000 0.003981 -0.000000 -0.000002 -0.043467 0.002817 34 H 0.000839 0.000002 0.000000 0.281120 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-0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003315 -0.003151 0.010583 0.000189 -0.000018 5 N -0.000000 -0.034173 -0.031609 -0.000002 0.000001 0.000000 6 N 0.000000 0.003291 0.001400 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001980 0.003823 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002450 0.003274 -0.000000 0.000000 0.000001 12 C 0.000004 0.376711 0.379482 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033196 -0.034979 -0.006822 0.004438 -0.007439 14 C 0.000001 0.000240 -0.005890 -0.034628 -0.030808 -0.031192 15 C 0.000001 -0.000076 -0.000101 0.388515 0.389271 0.385671 16 C -0.000000 0.000854 0.002669 -0.008794 -0.003925 0.005588 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000555 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003500 -0.004131 0.005009 -0.001402 -0.000021 0.007350 27 C 0.000363 -0.000254 -0.000037 0.000418 0.000021 -0.000033 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022169 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368475 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029548 0.000859 0.000081 0.000023 0.000043 0.000539 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000389 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000067 0.002799 -0.000115 -0.000060 -0.000015 35 H 0.000005 0.000136 0.000205 0.004834 -0.003394 -0.003788 36 H 0.000000 0.000000 -0.000002 -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 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000046 0.000002 -0.000021 42 H -0.004030 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493161 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.534011 -0.022126 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022126 0.533771 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553694 -0.027053 -0.027089 47 H 0.000000 -0.000007 0.000001 -0.027053 0.548300 -0.026079 48 H -0.000001 -0.000004 -0.000002 -0.027089 -0.026079 0.554908 Mulliken charges: 1 1 S 0.333156 2 F -0.337013 3 F -0.336846 4 O -0.625137 5 N -0.270161 6 N -0.303853 7 N -0.526901 8 N -0.547198 9 N -0.532755 10 C 0.186506 11 C 0.249325 12 C -0.089285 13 C 0.299753 14 C -0.147387 15 C -0.371434 16 C 0.073708 17 C -0.416255 18 C 0.307749 19 C 0.273711 20 C 0.071282 21 C -0.163601 22 C -0.137792 23 C 0.056787 24 C -0.133543 25 C -0.149426 26 C -0.032697 27 C -0.218439 28 C 0.420228 29 C -0.215177 30 C -0.207885 31 C 0.369194 32 H 0.170399 33 H 0.192302 34 H 0.363499 35 H 0.151206 36 H 0.215204 37 H 0.161296 38 H 0.186270 39 H 0.185537 40 H 0.165578 41 H 0.185557 42 H 0.185401 43 H 0.188999 44 H 0.168636 45 H 0.168024 46 H 0.143514 47 H 0.148117 48 H 0.141849 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333156 2 F -0.337013 3 F -0.336846 4 O -0.261638 5 N -0.270161 6 N -0.303853 7 N -0.526901 8 N -0.547198 9 N -0.532755 10 C 0.356905 11 C 0.441627 12 C 0.247375 13 C 0.299753 14 C 0.003819 15 C 0.062046 16 C 0.073708 17 C -0.201051 18 C 0.307749 19 C 0.273711 20 C 0.071282 21 C -0.002305 22 C 0.048477 23 C 0.056787 24 C 0.051994 25 C 0.016152 26 C -0.032697 27 C -0.032882 28 C 0.420228 29 C -0.029776 30 C -0.018886 31 C 0.369194 APT charges: 1 1 S -0.178167 2 F -0.673601 3 F -0.692916 4 O -0.930662 5 N -0.299426 6 N -0.313438 7 N -0.630200 8 N -0.745663 9 N -0.653285 10 C 0.303708 11 C 0.385938 12 C 0.317547 13 C 0.687311 14 C 0.013005 15 C 0.014839 16 C 0.492222 17 C -0.049254 18 C 0.139538 19 C 0.580414 20 C 0.411403 21 C -0.215008 22 C 0.117725 23 C -0.217629 24 C 0.136645 25 C -0.228914 26 C -0.011190 27 C -0.154129 28 C 0.737075 29 C -0.099703 30 C -0.033926 31 C 0.551862 32 H 0.048958 33 H 0.098302 34 H 0.526179 35 H -0.004155 36 H 0.119339 37 H 0.043305 38 H 0.045936 39 H 0.044081 40 H 0.075547 41 H 0.126581 42 H 0.066868 43 H 0.068050 44 H 0.016048 45 H -0.014436 46 H 0.015597 47 H -0.017812 48 H -0.020511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.178167 2 F -0.673601 3 F -0.692916 4 O -0.404483 5 N -0.299426 6 N -0.313438 7 N -0.630200 8 N -0.745663 9 N -0.653285 10 C 0.352666 11 C 0.484240 12 C 0.319159 13 C 0.687311 14 C 0.008851 15 C -0.007886 16 C 0.492222 17 C 0.070085 18 C 0.139538 19 C 0.580414 20 C 0.411403 21 C -0.171703 22 C 0.163661 23 C -0.217629 24 C 0.180726 25 C -0.153367 26 C -0.011190 27 C -0.027548 28 C 0.737075 29 C -0.032835 30 C 0.034124 31 C 0.551862 Electronic spatial extent (au): = 100247.5080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9031 Y= 0.8829 Z= -2.1933 Tot= 11.1565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0525 YY= -196.2176 ZZ= -226.0492 XY= -87.0485 XZ= -83.9323 YZ= 8.7052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7206 YY= 9.5555 ZZ= -20.2761 XY= -87.0485 XZ= -83.9323 YZ= 8.7052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.7198 YYY= -5162.0042 ZZZ= -3876.6984 XYY= -901.8135 XXY= -1609.1798 XXZ= -1177.3223 XZZ= -949.4724 YZZ= -1416.9690 YYZ= -1032.3311 XYZ= -505.9490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3620.6220 YYYY= -95764.8943 ZZZZ= -59169.4090 XXXY= -1851.6134 XXXZ= -2388.2468 YYYX= -10615.5719 YYYZ= -25158.9363 ZZZX= -11763.0535 ZZZY= -22517.1083 XXYY= -15345.4353 XXZZ= -10538.5920 YYZZ= -20205.5115 XXYZ= -8046.2414 YYXZ= -4408.9529 ZZXY= -4945.7166 N-N= 3.124839449096D+03 E-N=-1.045190400457D+04 KE= 1.783675580204D+03 Exact polarizability: 420.486 -91.809 284.930 37.901-113.940 440.786 Approx polarizability: 623.480-160.201 386.945 39.010-147.376 580.055 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.6322 -0.0019 -0.0018 -0.0004 3.5794 5.4235 Low frequencies --- 15.3278 25.7249 28.2552 Diagonal vibrational polarizability: 104.6796683 102.8439012 102.2943359 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.2115 25.7100 28.2487 Red. masses -- 8.3901 6.0863 7.4385 Frc consts -- 0.0011 0.0024 0.0035 IR Inten -- 0.4708 0.3037 0.8835 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.15 -0.07 0.01 0.08 0.02 -0.04 0.01 0.01 2 9 0.02 0.08 0.08 -0.10 -0.11 -0.05 0.01 0.04 -0.10 3 9 -0.08 0.05 -0.05 0.10 0.18 0.06 -0.01 -0.23 0.02 4 8 -0.04 -0.07 -0.06 -0.04 -0.03 -0.02 -0.03 0.08 0.07 5 7 0.09 -0.10 0.04 -0.02 -0.07 0.02 -0.03 0.04 0.06 6 7 0.08 -0.17 0.03 -0.05 -0.08 0.12 -0.09 0.05 0.26 7 7 0.17 -0.13 0.08 0.08 -0.13 0.03 0.10 0.00 0.15 8 7 -0.02 0.01 -0.02 -0.03 -0.06 -0.04 -0.03 0.03 -0.01 9 7 0.08 0.26 0.05 0.04 0.06 -0.03 0.11 0.04 -0.14 10 6 0.13 -0.18 0.06 0.01 -0.12 0.13 -0.00 0.03 0.31 11 6 0.15 -0.07 0.07 0.06 -0.10 -0.03 0.08 0.01 0.00 12 6 0.05 -0.05 0.02 -0.06 -0.04 -0.02 -0.08 0.08 -0.01 13 6 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 -0.04 0.06 0.02 14 6 -0.04 0.01 -0.02 -0.03 -0.06 -0.03 -0.04 0.05 0.00 15 6 -0.09 0.04 -0.06 -0.01 -0.06 -0.02 -0.02 0.05 -0.00 16 6 -0.04 -0.03 -0.03 -0.03 -0.04 -0.02 -0.04 0.04 -0.00 17 6 -0.08 -0.14 -0.07 0.03 0.10 0.02 -0.03 -0.00 -0.00 18 6 -0.04 -0.05 -0.04 -0.00 0.02 -0.01 -0.02 0.01 -0.02 19 6 0.05 0.20 0.04 0.03 0.05 -0.03 0.08 0.03 -0.11 20 6 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.04 21 6 -0.05 -0.04 -0.04 0.09 0.18 0.02 0.01 -0.03 -0.04 22 6 -0.03 0.02 -0.02 0.10 0.19 0.02 0.04 -0.03 -0.06 23 6 0.03 0.13 0.01 0.02 0.04 -0.02 0.05 0.02 -0.09 24 6 0.05 0.17 0.03 -0.06 -0.12 -0.06 0.03 0.06 -0.09 25 6 0.03 0.11 0.01 -0.07 -0.13 -0.06 0.00 0.05 -0.06 26 6 -0.02 0.02 -0.00 -0.03 -0.02 -0.02 -0.00 0.01 0.00 27 6 -0.05 0.01 -0.03 0.02 0.06 0.01 -0.01 -0.06 0.03 28 6 -0.06 0.05 -0.02 0.05 0.10 0.03 0.00 -0.15 -0.00 29 6 -0.04 0.10 0.03 0.02 0.07 0.02 0.02 -0.17 -0.06 30 6 -0.01 0.11 0.06 -0.03 -0.00 -0.01 0.03 -0.10 -0.09 31 6 -0.01 0.07 0.04 -0.05 -0.05 -0.03 0.01 -0.01 -0.06 32 1 0.14 -0.24 0.06 0.00 -0.13 0.20 -0.02 0.02 0.46 33 1 0.16 -0.02 0.09 0.09 -0.09 -0.12 0.13 -0.00 -0.15 34 1 -0.02 -0.06 -0.05 -0.04 -0.04 -0.03 -0.06 0.08 0.07 35 1 -0.02 0.05 0.01 -0.04 -0.07 -0.04 -0.04 0.05 -0.00 36 1 -0.09 -0.20 -0.09 0.05 0.15 0.05 -0.02 -0.02 -0.00 37 1 -0.09 -0.12 -0.06 0.15 0.30 0.05 0.01 -0.07 -0.02 38 1 -0.05 -0.01 -0.03 0.16 0.31 0.05 0.06 -0.06 -0.06 39 1 0.10 0.25 0.05 -0.12 -0.24 -0.09 0.03 0.09 -0.11 40 1 0.05 0.14 0.02 -0.14 -0.25 -0.09 -0.01 0.08 -0.06 41 1 -0.06 -0.03 -0.07 0.04 0.08 0.02 -0.03 -0.06 0.07 42 1 -0.04 0.13 0.04 0.05 0.11 0.04 0.03 -0.24 -0.09 43 1 0.00 0.14 0.09 -0.05 -0.03 -0.02 0.04 -0.11 -0.14 44 1 0.07 -0.01 0.04 -0.04 -0.02 -0.07 -0.07 0.10 -0.09 45 1 0.04 -0.09 0.01 -0.11 -0.04 -0.02 -0.17 0.09 0.01 46 1 -0.11 0.01 -0.09 -0.01 -0.06 0.00 -0.00 0.07 -0.02 47 1 -0.11 0.07 -0.06 -0.01 -0.07 -0.04 -0.01 0.03 0.01 48 1 -0.10 0.07 -0.05 0.01 -0.07 -0.02 -0.04 0.06 -0.00 4 5 6 A A A Frequencies -- 30.6693 34.0910 43.4198 Red. masses -- 5.9870 7.2942 6.2305 Frc consts -- 0.0033 0.0050 0.0069 IR Inten -- 0.3754 2.2685 0.3514 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.05 0.08 -0.00 -0.04 0.07 0.21 0.03 2 9 0.10 0.09 0.08 -0.08 -0.06 0.00 0.02 -0.03 0.03 3 9 -0.12 -0.13 -0.11 -0.14 0.07 -0.14 -0.00 0.01 -0.03 4 8 0.04 -0.03 -0.03 0.08 0.08 -0.06 -0.00 -0.09 -0.05 5 7 -0.01 -0.01 0.06 0.03 0.01 0.01 -0.03 -0.08 0.03 6 7 0.02 -0.00 -0.01 -0.01 0.03 0.17 -0.02 -0.07 -0.01 7 7 -0.10 0.11 0.18 0.12 -0.03 0.06 -0.09 0.02 0.14 8 7 0.01 -0.05 -0.05 0.09 0.01 -0.00 -0.05 -0.11 -0.05 9 7 -0.02 0.07 0.05 -0.16 -0.12 0.13 0.04 0.08 -0.02 10 6 -0.04 0.07 0.06 0.05 0.01 0.19 -0.05 -0.02 0.06 11 6 -0.07 0.05 0.17 0.11 -0.03 -0.05 -0.07 -0.02 0.12 12 6 0.03 -0.06 0.03 0.00 0.02 -0.04 -0.00 -0.11 0.00 13 6 0.04 -0.02 -0.01 0.03 0.03 -0.04 0.00 -0.08 -0.03 14 6 0.04 -0.03 -0.04 0.08 -0.03 -0.03 -0.00 -0.08 -0.05 15 6 0.06 -0.02 -0.06 0.14 -0.05 -0.01 0.03 -0.10 -0.02 16 6 0.02 -0.04 -0.05 0.09 -0.01 -0.02 -0.01 -0.04 -0.04 17 6 0.01 0.00 -0.04 0.07 0.03 -0.02 0.05 0.21 0.03 18 6 0.01 -0.02 -0.04 0.07 0.03 -0.00 -0.01 0.02 -0.01 19 6 -0.02 0.05 0.03 -0.10 -0.08 0.10 0.02 0.05 -0.02 20 6 -0.00 -0.01 -0.03 0.05 0.03 0.03 -0.02 -0.00 -0.02 21 6 0.06 0.16 0.01 -0.02 -0.00 0.01 -0.08 -0.15 -0.05 22 6 0.05 0.18 0.03 -0.06 -0.03 0.03 -0.07 -0.13 -0.05 23 6 -0.01 0.02 0.01 -0.04 -0.03 0.08 0.00 0.02 -0.02 24 6 -0.07 -0.15 -0.03 0.03 0.02 0.10 0.05 0.15 0.01 25 6 -0.07 -0.17 -0.04 0.07 0.05 0.07 0.04 0.13 0.01 26 6 0.03 0.01 0.00 -0.03 0.03 -0.05 0.01 -0.04 -0.02 27 6 -0.03 -0.05 -0.05 -0.04 0.06 -0.09 -0.00 -0.04 -0.03 28 6 -0.06 -0.07 -0.05 -0.12 0.04 -0.10 0.00 0.00 -0.02 29 6 -0.04 -0.01 -0.01 -0.18 -0.02 -0.08 0.02 0.03 0.01 30 6 0.02 0.05 0.04 -0.17 -0.05 -0.04 0.02 0.02 0.03 31 6 0.05 0.05 0.04 -0.09 -0.02 -0.03 0.02 -0.01 0.01 32 1 -0.04 0.10 0.03 0.04 0.02 0.31 -0.05 0.00 0.04 33 1 -0.10 0.06 0.24 0.15 -0.05 -0.17 -0.09 -0.02 0.17 34 1 0.04 -0.05 -0.04 0.12 0.08 -0.06 -0.01 -0.12 -0.07 35 1 0.04 -0.03 -0.05 0.05 -0.08 -0.04 0.00 -0.09 -0.08 36 1 0.01 0.02 -0.04 0.06 0.05 -0.03 0.09 0.36 0.08 37 1 0.12 0.30 0.02 -0.04 -0.01 -0.03 -0.14 -0.28 -0.07 38 1 0.10 0.32 0.05 -0.12 -0.06 0.02 -0.12 -0.24 -0.07 39 1 -0.13 -0.28 -0.04 0.04 0.03 0.13 0.11 0.26 0.03 40 1 -0.12 -0.30 -0.07 0.12 0.08 0.09 0.09 0.23 0.03 41 1 -0.05 -0.10 -0.08 0.00 0.10 -0.10 -0.01 -0.06 -0.05 42 1 -0.07 -0.02 -0.02 -0.24 -0.04 -0.09 0.02 0.06 0.02 43 1 0.04 0.09 0.07 -0.21 -0.09 -0.02 0.03 0.05 0.05 44 1 0.02 -0.08 0.08 0.01 0.03 -0.07 -0.01 -0.13 0.03 45 1 0.07 -0.10 0.02 -0.03 0.02 -0.04 0.01 -0.14 -0.01 46 1 0.05 -0.02 -0.05 0.16 -0.01 0.02 0.01 -0.11 0.03 47 1 0.05 -0.02 -0.08 0.16 -0.09 -0.00 0.01 -0.09 -0.05 48 1 0.08 -0.01 -0.05 0.14 -0.07 -0.01 0.08 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.6854 76.9828 79.6637 Red. masses -- 9.2186 6.5327 5.9900 Frc consts -- 0.0200 0.0228 0.0224 IR Inten -- 2.6813 0.3670 0.7497 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.12 0.04 -0.02 0.00 0.02 0.05 -0.01 0.09 2 9 -0.02 0.01 0.01 -0.08 -0.13 -0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.01 0.07 0.09 0.02 0.04 -0.03 0.01 4 8 0.03 0.08 0.04 -0.01 -0.05 -0.04 -0.10 -0.03 -0.07 5 7 0.03 0.07 -0.01 0.10 -0.00 -0.03 -0.04 -0.01 -0.06 6 7 0.02 0.09 0.04 0.12 -0.07 -0.17 -0.05 -0.01 -0.00 7 7 0.06 -0.02 -0.13 0.03 0.18 0.25 -0.01 0.04 0.07 8 7 -0.02 -0.13 -0.03 0.00 0.05 0.02 0.03 -0.04 -0.04 9 7 0.12 0.37 0.17 0.02 0.03 -0.00 -0.11 -0.00 0.23 10 6 0.04 0.04 -0.04 0.08 0.04 -0.00 -0.04 0.01 0.07 11 6 0.05 0.01 -0.11 0.04 0.15 0.22 -0.01 0.03 -0.01 12 6 0.02 0.08 0.01 0.08 0.01 -0.03 -0.06 0.01 -0.08 13 6 0.03 0.07 0.03 0.02 0.01 -0.01 -0.08 -0.00 -0.06 14 6 0.04 0.05 0.03 -0.01 0.07 0.03 -0.09 0.04 0.01 15 6 0.05 0.07 0.00 -0.11 0.08 0.02 -0.24 0.09 -0.05 16 6 0.03 0.01 0.01 0.00 0.05 0.03 0.01 -0.01 0.01 17 6 -0.00 -0.05 -0.01 -0.02 -0.03 0.00 0.11 -0.04 0.04 18 6 -0.04 -0.16 -0.04 -0.01 -0.00 0.01 0.09 -0.05 -0.02 19 6 0.04 0.13 0.08 0.00 0.01 -0.00 -0.02 -0.02 0.12 20 6 -0.08 -0.24 -0.05 -0.02 -0.01 0.00 0.10 -0.05 -0.03 21 6 -0.10 -0.22 -0.05 -0.01 -0.01 0.00 0.06 -0.03 -0.03 22 6 -0.07 -0.14 -0.02 -0.01 -0.01 0.00 0.03 -0.02 0.00 23 6 -0.04 -0.09 0.01 -0.01 -0.01 -0.00 0.04 -0.03 0.05 24 6 -0.07 -0.19 -0.01 -0.02 -0.03 -0.01 0.09 -0.05 0.06 25 6 -0.09 -0.26 -0.04 -0.03 -0.03 -0.00 0.11 -0.05 0.02 26 6 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.06 -0.01 -0.07 27 6 0.01 0.05 0.02 0.05 0.06 0.01 -0.06 -0.04 -0.05 28 6 -0.03 0.01 -0.00 0.02 0.01 -0.02 0.03 -0.00 -0.02 29 6 -0.07 -0.04 -0.02 -0.08 -0.14 -0.07 0.11 0.08 -0.03 30 6 -0.06 -0.04 -0.01 -0.12 -0.19 -0.09 0.09 0.10 -0.06 31 6 -0.02 0.01 0.01 -0.06 -0.10 -0.06 0.00 0.05 -0.08 32 1 0.04 0.04 -0.02 0.09 0.01 -0.06 -0.04 0.01 0.12 33 1 0.07 -0.02 -0.17 0.01 0.22 0.37 0.00 0.04 -0.03 34 1 0.02 0.03 0.01 -0.00 -0.02 -0.02 -0.09 -0.03 -0.07 35 1 0.03 0.05 0.04 0.01 0.10 0.07 -0.09 0.09 0.11 36 1 -0.01 -0.03 -0.02 -0.03 -0.07 -0.01 0.14 -0.05 0.06 37 1 -0.11 -0.23 -0.07 -0.01 -0.00 0.01 0.06 -0.02 -0.06 38 1 -0.07 -0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 39 1 -0.05 -0.17 0.01 -0.03 -0.03 -0.01 0.10 -0.05 0.09 40 1 -0.09 -0.30 -0.05 -0.03 -0.03 -0.01 0.15 -0.07 0.02 41 1 0.03 0.08 0.03 0.11 0.14 0.04 -0.10 -0.09 -0.04 42 1 -0.10 -0.08 -0.03 -0.12 -0.19 -0.10 0.17 0.12 -0.00 43 1 -0.09 -0.08 -0.02 -0.19 -0.29 -0.14 0.15 0.16 -0.06 44 1 0.02 0.08 -0.00 0.10 0.04 -0.03 -0.05 0.03 -0.09 45 1 0.02 0.10 0.02 0.06 0.02 -0.02 -0.08 0.02 -0.07 46 1 0.06 0.08 -0.02 -0.13 0.03 -0.03 -0.23 0.05 -0.19 47 1 0.06 0.05 0.01 -0.13 0.12 0.05 -0.24 0.10 0.03 48 1 0.02 0.09 0.01 -0.14 0.09 0.02 -0.37 0.14 -0.04 10 11 12 A A A Frequencies -- 97.1265 109.0552 138.7648 Red. masses -- 5.4925 4.6638 5.9942 Frc consts -- 0.0305 0.0327 0.0680 IR Inten -- 0.5362 0.4219 5.7118 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.02 -0.01 -0.02 0.01 0.06 0.00 -0.05 2 9 0.03 -0.05 0.01 -0.05 0.03 -0.10 0.02 0.05 -0.04 3 9 -0.00 0.05 -0.09 -0.02 -0.04 -0.02 0.01 0.01 -0.02 4 8 0.02 -0.11 -0.08 0.00 0.11 0.00 0.00 0.02 -0.03 5 7 0.07 -0.02 -0.12 -0.04 0.02 -0.04 -0.04 0.01 0.04 6 7 0.05 0.14 0.07 -0.05 -0.12 -0.11 -0.04 -0.02 0.02 7 7 -0.02 0.10 0.02 0.06 0.02 0.09 -0.02 -0.04 -0.02 8 7 -0.00 0.07 0.08 0.02 0.05 0.06 0.04 -0.10 0.01 9 7 0.11 0.04 -0.09 0.10 0.04 -0.03 0.26 -0.09 -0.24 10 6 -0.00 0.21 0.15 0.02 -0.12 -0.03 -0.02 -0.04 -0.02 11 6 0.03 -0.04 -0.14 0.02 0.10 0.08 -0.03 -0.01 0.02 12 6 0.10 -0.05 -0.08 -0.10 0.07 -0.08 -0.03 -0.01 0.01 13 6 0.03 -0.08 -0.05 -0.04 0.04 -0.03 0.00 0.02 -0.02 14 6 0.00 -0.01 0.04 0.02 -0.05 0.01 0.01 0.01 -0.01 15 6 -0.09 -0.06 0.11 0.17 -0.14 0.13 -0.10 0.14 -0.17 16 6 0.00 0.05 0.06 0.02 0.02 0.04 0.06 -0.08 -0.02 17 6 -0.06 -0.03 0.03 -0.02 -0.01 0.02 0.02 0.02 -0.01 18 6 -0.04 0.02 0.06 -0.00 0.02 0.05 0.00 -0.04 0.02 19 6 0.03 -0.00 -0.02 0.02 -0.01 0.01 0.02 -0.02 0.06 20 6 -0.06 -0.01 0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.10 21 6 -0.04 -0.02 0.06 -0.02 -0.03 0.05 -0.07 0.01 0.10 22 6 -0.03 -0.03 0.04 -0.02 -0.05 0.04 -0.09 0.02 0.14 23 6 -0.03 -0.03 0.02 -0.02 -0.05 0.03 -0.08 0.01 0.18 24 6 -0.06 -0.03 0.01 -0.04 -0.06 0.02 -0.06 -0.00 0.18 25 6 -0.07 -0.02 0.03 -0.04 -0.04 0.04 -0.03 -0.02 0.15 26 6 -0.00 -0.09 -0.06 -0.06 0.01 -0.05 0.01 0.04 -0.02 27 6 -0.02 -0.08 -0.09 -0.06 -0.02 -0.04 0.02 0.04 -0.02 28 6 0.01 0.02 -0.06 -0.00 0.01 -0.03 0.01 0.01 -0.03 29 6 0.05 0.11 0.01 0.07 0.10 -0.02 -0.01 -0.02 -0.05 30 6 0.05 0.07 0.03 0.07 0.11 -0.03 -0.00 -0.01 -0.05 31 6 0.02 -0.03 -0.01 -0.01 0.05 -0.06 0.01 0.03 -0.04 32 1 -0.03 0.33 0.29 0.03 -0.22 -0.06 -0.02 -0.06 -0.04 33 1 0.04 -0.15 -0.27 0.04 0.22 0.15 -0.03 0.00 0.03 34 1 0.04 -0.07 -0.06 0.04 0.14 0.02 0.02 0.01 -0.04 35 1 0.03 0.01 0.03 -0.03 -0.14 -0.07 0.01 0.06 0.11 36 1 -0.09 -0.07 0.01 -0.04 -0.03 0.01 0.00 0.08 -0.01 37 1 -0.03 -0.02 0.08 -0.01 -0.02 0.06 -0.08 0.01 0.07 38 1 -0.01 -0.04 0.05 -0.01 -0.05 0.04 -0.12 0.05 0.14 39 1 -0.07 -0.04 -0.01 -0.05 -0.06 0.01 -0.05 -0.01 0.21 40 1 -0.09 -0.02 0.03 -0.04 -0.03 0.04 0.01 -0.04 0.15 41 1 -0.03 -0.12 -0.13 -0.09 -0.06 -0.05 0.02 0.05 -0.01 42 1 0.08 0.19 0.04 0.13 0.14 0.01 -0.02 -0.05 -0.06 43 1 0.08 0.13 0.08 0.11 0.16 -0.03 -0.01 -0.03 -0.06 44 1 0.09 -0.07 -0.03 -0.07 0.10 -0.16 -0.04 -0.02 0.00 45 1 0.16 -0.04 -0.08 -0.18 0.10 -0.06 -0.04 -0.03 0.00 46 1 -0.14 -0.12 0.15 0.20 -0.06 0.25 -0.04 0.14 -0.42 47 1 -0.14 0.02 0.15 0.20 -0.19 0.12 -0.05 0.08 -0.09 48 1 -0.07 -0.13 0.09 0.23 -0.24 0.10 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 148.7842 159.1203 178.3498 Red. masses -- 8.4768 7.4593 7.4317 Frc consts -- 0.1106 0.1113 0.1393 IR Inten -- 8.3679 0.0730 1.6537 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.01 -0.02 0.05 0.07 0.00 -0.06 -0.05 2 9 0.14 0.18 0.01 0.16 0.29 0.02 0.01 0.17 0.09 3 9 0.08 0.10 -0.01 0.11 0.16 0.04 0.06 0.03 0.23 4 8 0.00 -0.04 -0.09 -0.02 -0.01 -0.05 -0.07 -0.02 0.02 5 7 -0.08 -0.04 0.11 -0.00 -0.01 -0.04 0.08 -0.03 -0.21 6 7 -0.07 -0.05 0.08 -0.01 -0.00 -0.01 0.06 0.02 -0.10 7 7 -0.09 -0.12 -0.03 0.00 0.00 0.00 0.07 0.12 0.05 8 7 0.09 0.25 0.07 -0.08 -0.12 -0.01 0.00 -0.06 -0.05 9 7 0.07 0.20 0.08 -0.05 -0.15 -0.02 0.06 0.08 -0.01 10 6 -0.08 -0.08 -0.01 -0.01 0.01 0.02 0.05 0.10 0.05 11 6 -0.09 -0.09 0.05 0.00 -0.01 -0.03 0.09 0.03 -0.11 12 6 -0.02 -0.09 0.06 -0.00 -0.01 -0.02 0.02 0.03 -0.07 13 6 0.01 -0.01 -0.04 -0.02 -0.00 -0.03 -0.08 -0.03 0.01 14 6 -0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.04 -0.10 -0.05 15 6 -0.07 -0.03 0.06 0.06 -0.13 0.15 0.09 -0.04 -0.14 16 6 0.03 0.09 0.02 -0.04 0.01 0.04 -0.03 -0.13 -0.07 17 6 0.05 0.10 0.04 -0.07 -0.14 0.00 0.08 0.14 0.02 18 6 0.09 0.21 0.06 -0.08 -0.17 -0.02 0.06 0.09 -0.00 19 6 -0.02 -0.06 -0.01 0.03 0.04 0.03 -0.03 -0.04 0.00 20 6 0.06 0.11 0.03 -0.05 -0.11 -0.01 0.05 0.08 0.01 21 6 0.02 -0.00 0.01 -0.00 -0.03 0.01 0.00 0.04 -0.01 22 6 -0.05 -0.16 -0.04 0.06 0.10 0.04 -0.05 -0.05 -0.01 23 6 -0.07 -0.19 -0.05 0.07 0.13 0.05 -0.06 -0.09 -0.00 24 6 -0.06 -0.15 -0.05 0.05 0.09 0.04 -0.03 -0.06 0.01 25 6 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.03 0.01 26 6 0.03 0.03 -0.03 -0.03 0.01 -0.04 -0.13 -0.05 0.03 27 6 0.04 0.05 -0.03 -0.03 0.00 -0.05 -0.14 -0.09 0.07 28 6 0.02 0.01 -0.05 -0.01 0.00 -0.05 -0.06 -0.05 0.10 29 6 -0.07 -0.12 -0.11 -0.09 -0.13 -0.12 -0.05 -0.07 0.06 30 6 -0.05 -0.09 -0.09 -0.06 -0.09 -0.11 -0.06 -0.04 0.03 31 6 0.04 0.04 -0.04 0.01 0.06 -0.05 -0.08 0.01 0.05 32 1 -0.07 -0.09 -0.06 -0.01 0.02 0.05 0.04 0.15 0.17 33 1 -0.10 -0.10 0.06 0.01 -0.01 -0.05 0.10 0.02 -0.17 34 1 0.06 0.02 -0.04 -0.02 -0.04 -0.07 -0.08 -0.03 0.02 35 1 0.01 0.03 -0.02 -0.03 -0.06 -0.06 -0.07 -0.13 -0.05 36 1 0.04 0.03 0.02 -0.06 -0.15 0.00 0.12 0.24 0.05 37 1 0.04 0.04 0.03 -0.02 -0.06 0.00 0.01 0.06 -0.02 38 1 -0.06 -0.21 -0.05 0.08 0.15 0.05 -0.09 -0.08 -0.02 39 1 -0.09 -0.20 -0.07 0.07 0.13 0.05 -0.03 -0.09 0.02 40 1 0.02 0.06 0.01 -0.02 -0.07 0.00 0.06 0.05 0.02 41 1 0.07 0.09 -0.02 -0.01 0.04 -0.03 -0.16 -0.10 0.09 42 1 -0.12 -0.20 -0.14 -0.12 -0.20 -0.15 -0.02 -0.07 0.07 43 1 -0.08 -0.14 -0.11 -0.08 -0.11 -0.13 -0.03 -0.01 0.01 44 1 -0.05 -0.13 0.11 0.00 -0.01 0.01 0.05 0.09 -0.06 45 1 0.01 -0.16 0.02 0.03 -0.03 -0.03 0.06 0.11 -0.05 46 1 -0.12 -0.08 0.12 -0.01 -0.15 0.37 0.19 0.07 -0.22 47 1 -0.12 0.05 0.07 0.01 -0.06 0.07 0.18 -0.18 -0.14 48 1 -0.02 -0.09 0.05 0.26 -0.26 0.11 0.00 0.04 -0.12 16 17 18 A A A Frequencies -- 192.2295 207.1651 219.5323 Red. masses -- 4.7260 4.0460 1.5857 Frc consts -- 0.1029 0.1023 0.0450 IR Inten -- 2.3334 6.9738 0.0614 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 2 9 0.16 -0.05 0.13 -0.04 0.05 -0.09 0.02 -0.01 -0.01 3 9 0.01 0.13 -0.12 0.00 -0.02 0.00 -0.02 0.00 -0.05 4 8 0.02 0.05 0.14 0.02 0.00 -0.05 -0.02 -0.01 0.02 5 7 -0.09 0.06 -0.08 0.05 -0.03 0.03 -0.01 0.02 -0.02 6 7 -0.12 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.01 -0.01 7 7 0.07 0.01 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 8 7 -0.02 -0.02 0.03 -0.05 -0.07 0.08 -0.05 -0.05 -0.01 9 7 -0.04 0.00 0.05 -0.07 -0.01 0.14 0.02 0.00 0.03 10 6 -0.02 -0.07 0.02 0.01 0.04 -0.01 0.01 0.00 0.00 11 6 0.02 0.10 -0.04 -0.00 -0.05 0.02 0.01 0.03 -0.01 12 6 -0.10 0.07 -0.09 0.04 -0.03 0.03 -0.01 0.02 -0.01 13 6 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 14 6 -0.00 -0.01 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 -0.06 0.04 -0.06 0.06 0.05 -0.11 0.01 0.03 -0.06 16 6 -0.00 -0.03 0.01 -0.00 -0.08 0.01 -0.05 -0.05 -0.02 17 6 -0.03 0.03 0.02 -0.08 0.08 0.05 0.00 0.05 0.04 18 6 -0.03 0.01 0.04 -0.09 0.01 0.10 -0.01 0.01 0.02 19 6 0.03 -0.01 -0.02 0.10 -0.03 -0.04 0.02 -0.03 0.01 20 6 -0.02 0.00 0.03 -0.08 0.00 0.11 0.00 0.02 0.02 21 6 0.01 -0.02 0.03 0.03 -0.05 0.13 0.02 -0.00 0.03 22 6 0.04 -0.02 0.00 0.13 -0.06 0.03 0.02 -0.02 0.02 23 6 0.04 -0.01 -0.03 0.11 -0.02 -0.06 0.02 -0.03 0.01 24 6 0.00 0.01 -0.04 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.03 0.01 -0.00 -0.09 0.03 0.02 0.00 0.01 0.02 26 6 0.07 -0.10 -0.02 -0.02 0.04 -0.01 0.03 0.02 0.00 27 6 0.05 -0.11 -0.07 -0.02 0.05 -0.01 0.04 0.04 0.00 28 6 0.01 -0.02 -0.05 -0.00 0.02 -0.02 0.02 0.02 -0.01 29 6 -0.03 -0.02 0.01 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.00 -0.04 0.05 0.01 0.02 -0.05 0.01 -0.00 -0.00 31 6 0.08 -0.07 0.04 -0.02 0.04 -0.05 0.03 0.01 -0.00 32 1 -0.02 -0.16 0.06 0.01 0.08 -0.03 0.01 -0.01 0.01 33 1 0.06 0.19 -0.05 -0.03 -0.09 0.03 0.02 0.04 -0.02 34 1 -0.02 0.08 0.14 0.06 0.02 -0.04 -0.05 -0.03 0.01 35 1 0.00 0.01 0.05 0.01 -0.04 0.05 -0.01 -0.00 -0.02 36 1 -0.03 0.05 0.02 -0.10 0.16 0.05 0.02 0.09 0.05 37 1 0.02 -0.03 0.06 0.05 -0.11 0.22 0.02 -0.01 0.05 38 1 0.07 -0.04 0.01 0.22 -0.10 0.05 0.02 -0.03 0.01 39 1 -0.01 0.02 -0.07 -0.03 0.05 -0.18 -0.00 -0.01 -0.01 40 1 -0.06 0.03 -0.01 -0.18 0.06 0.00 0.00 0.02 0.02 41 1 0.06 -0.11 -0.10 -0.02 0.05 -0.01 0.05 0.05 0.00 42 1 -0.05 0.02 0.02 0.02 -0.00 -0.05 -0.02 -0.02 -0.02 43 1 -0.01 -0.03 0.11 0.01 0.01 -0.07 -0.01 -0.02 -0.00 44 1 -0.10 0.05 -0.15 0.05 -0.02 0.04 -0.01 0.02 -0.03 45 1 -0.14 0.14 -0.06 0.05 -0.06 0.02 -0.02 0.04 -0.00 46 1 0.13 0.19 -0.38 0.26 0.22 -0.39 -0.27 -0.25 0.29 47 1 0.10 -0.14 0.18 0.23 -0.18 0.04 -0.23 0.30 -0.48 48 1 -0.45 0.12 -0.05 -0.26 0.18 -0.08 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 233.3760 257.9969 278.6407 Red. masses -- 3.6971 5.0028 6.7699 Frc consts -- 0.1186 0.1962 0.3097 IR Inten -- 1.6335 0.2335 0.7198 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.04 0.15 -0.00 0.02 -0.04 -0.10 0.08 -0.06 2 9 0.03 -0.02 -0.04 0.01 0.01 0.04 0.01 -0.06 0.06 3 9 -0.02 0.02 -0.10 -0.08 -0.12 -0.02 0.02 0.02 0.03 4 8 -0.05 -0.01 0.03 -0.07 -0.10 -0.03 -0.11 -0.08 -0.03 5 7 0.04 -0.01 0.03 -0.04 -0.04 -0.17 -0.01 -0.02 0.00 6 7 0.06 0.03 0.02 -0.07 -0.05 -0.08 -0.01 -0.01 0.01 7 7 -0.01 0.00 -0.02 0.02 0.03 0.05 -0.02 -0.01 0.01 8 7 -0.09 -0.03 -0.06 0.01 0.03 0.00 -0.02 0.26 -0.01 9 7 0.04 0.03 -0.04 0.02 -0.03 0.03 0.10 -0.16 0.08 10 6 0.02 0.04 -0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.01 11 6 0.01 -0.03 0.02 0.01 0.01 -0.11 -0.02 -0.02 0.00 12 6 0.03 -0.00 0.03 -0.03 -0.01 -0.05 0.00 -0.01 0.00 13 6 -0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.04 0.02 -0.03 14 6 -0.06 -0.00 -0.01 -0.03 -0.02 -0.03 -0.05 0.08 -0.07 15 6 0.13 -0.00 -0.03 -0.04 -0.09 0.05 0.18 0.10 -0.10 16 6 -0.13 -0.02 -0.00 0.01 0.03 -0.01 -0.07 0.17 -0.04 17 6 0.05 -0.01 0.08 -0.02 0.00 -0.03 -0.05 0.04 -0.08 18 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.06 -0.02 0.02 0.03 -0.00 0.02 0.14 0.01 0.16 20 6 0.06 0.03 -0.05 -0.01 -0.01 0.00 -0.00 -0.06 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.02 0.01 0.02 -0.13 -0.04 22 6 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.01 0.03 23 6 -0.07 -0.03 0.02 0.03 0.00 0.02 0.13 0.04 0.14 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.10 25 6 0.07 0.01 -0.00 -0.00 -0.02 0.01 0.02 -0.14 0.03 26 6 0.04 0.02 -0.01 0.08 0.11 0.05 -0.01 -0.03 -0.02 27 6 0.06 0.05 -0.02 0.20 0.29 0.14 -0.05 -0.10 -0.03 28 6 0.03 0.02 -0.04 0.07 0.10 0.06 -0.02 -0.04 0.00 29 6 0.01 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.01 31 6 0.04 0.00 -0.03 0.04 0.07 0.04 -0.01 -0.03 0.00 32 1 0.02 0.07 -0.03 -0.04 -0.01 0.17 -0.02 -0.00 0.01 33 1 -0.01 -0.06 0.03 0.05 0.02 -0.17 -0.02 -0.03 -0.00 34 1 -0.10 -0.05 0.00 -0.08 -0.07 -0.02 -0.14 -0.03 -0.00 35 1 -0.07 -0.04 -0.08 -0.04 -0.05 -0.04 -0.05 0.04 -0.15 36 1 0.12 0.00 0.13 -0.03 -0.00 -0.04 -0.08 -0.06 -0.11 37 1 0.01 0.09 -0.09 0.01 -0.04 0.02 -0.00 -0.19 -0.04 38 1 -0.11 0.02 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.02 39 1 0.01 -0.04 0.09 0.01 -0.00 0.00 0.05 -0.06 0.08 40 1 0.12 0.01 0.01 -0.00 -0.03 0.01 0.07 -0.23 0.03 41 1 0.07 0.05 -0.02 0.25 0.37 0.18 -0.08 -0.13 -0.03 42 1 -0.01 -0.02 -0.05 -0.14 -0.20 -0.06 0.04 0.05 0.05 43 1 0.00 -0.01 -0.02 -0.06 -0.07 -0.02 0.01 0.01 0.02 44 1 0.04 0.03 0.05 -0.04 -0.04 -0.05 0.00 -0.02 0.05 45 1 0.03 -0.03 0.02 0.03 0.06 -0.03 0.04 -0.05 -0.02 46 1 0.42 0.32 -0.25 0.09 0.05 -0.08 0.26 0.23 -0.05 47 1 0.38 -0.34 0.18 0.08 -0.21 0.28 0.25 -0.05 -0.22 48 1 -0.23 0.03 -0.03 -0.30 -0.17 0.02 0.24 0.16 -0.08 22 23 24 A A A Frequencies -- 283.2077 290.9360 301.0457 Red. masses -- 7.0035 4.5088 7.1428 Frc consts -- 0.3310 0.2249 0.3814 IR Inten -- 0.4322 1.0408 6.3606 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 0.11 -0.04 -0.06 -0.10 -0.04 0.03 -0.04 2 9 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.03 0.07 -0.09 3 9 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.05 -0.07 4 8 0.05 0.02 -0.02 -0.05 0.01 0.06 0.12 0.25 0.29 5 7 -0.01 -0.05 -0.06 0.03 0.09 0.12 0.11 -0.25 -0.11 6 7 -0.02 -0.04 -0.03 0.06 0.09 0.06 0.13 -0.11 -0.08 7 7 -0.02 -0.00 0.03 0.04 0.02 -0.06 -0.14 -0.02 0.07 8 7 0.09 0.11 0.08 -0.03 -0.06 -0.06 -0.02 0.04 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.07 0.02 0.04 -0.03 0.02 10 6 -0.02 -0.01 0.03 0.06 0.03 -0.06 -0.03 0.06 0.04 11 6 -0.01 -0.03 -0.03 0.04 0.06 0.07 -0.04 -0.24 -0.03 12 6 -0.00 -0.02 -0.02 0.00 0.05 0.04 -0.04 -0.01 -0.02 13 6 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.01 0.06 14 6 0.02 -0.03 0.03 -0.05 -0.03 -0.03 0.01 0.00 -0.01 15 6 0.04 0.06 -0.09 -0.15 -0.16 0.13 -0.11 -0.01 0.01 16 6 0.03 -0.03 0.05 -0.04 -0.06 -0.05 -0.03 0.03 -0.02 17 6 0.14 0.16 0.16 0.06 0.22 0.01 -0.02 0.02 -0.04 18 6 0.09 0.11 0.07 0.02 0.07 -0.01 -0.01 0.02 -0.02 19 6 -0.01 0.24 -0.04 0.06 0.04 0.06 0.02 -0.02 0.05 20 6 -0.04 -0.11 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.17 -0.06 -0.01 -0.08 -0.03 0.02 -0.01 -0.03 22 6 -0.06 0.04 -0.02 0.01 -0.00 0.00 0.01 -0.00 -0.01 23 6 0.02 0.25 -0.02 0.06 0.05 0.05 0.02 -0.01 0.04 24 6 -0.03 0.03 -0.05 0.01 -0.02 0.03 0.02 -0.02 0.03 25 6 -0.10 -0.17 -0.09 -0.01 -0.08 -0.00 0.03 -0.02 0.01 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 27 6 0.02 0.03 0.01 0.01 -0.00 -0.00 0.02 0.01 0.02 28 6 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 29 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 30 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 31 6 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 32 1 -0.03 0.01 0.07 0.07 0.01 -0.14 -0.06 0.24 0.10 33 1 -0.01 -0.04 -0.05 0.02 0.08 0.11 -0.10 -0.39 -0.04 34 1 0.12 0.08 0.02 -0.11 -0.03 0.03 0.02 0.21 0.25 35 1 0.03 -0.01 0.06 -0.06 -0.05 -0.03 0.05 0.06 -0.03 36 1 0.18 0.16 0.18 0.09 0.36 0.05 -0.03 0.01 -0.05 37 1 -0.20 -0.27 -0.12 -0.04 -0.14 -0.04 0.02 -0.01 -0.04 38 1 -0.04 0.03 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.01 39 1 -0.02 0.01 -0.01 0.01 -0.03 0.03 0.02 -0.02 0.04 40 1 -0.18 -0.25 -0.12 0.00 -0.13 -0.01 0.07 -0.04 0.01 41 1 0.03 0.05 0.01 0.00 -0.01 0.00 0.03 0.02 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 43 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 44 1 -0.01 -0.03 -0.03 0.02 0.08 0.03 0.06 0.17 -0.14 45 1 0.00 0.01 -0.01 -0.04 0.02 0.03 -0.19 0.04 0.02 46 1 -0.01 -0.00 -0.08 -0.13 -0.14 0.13 -0.18 -0.11 0.05 47 1 -0.00 0.09 -0.26 -0.13 -0.12 0.39 -0.18 0.10 0.02 48 1 0.17 0.20 -0.04 -0.32 -0.36 0.06 -0.06 -0.04 0.01 25 26 27 A A A Frequencies -- 320.1870 342.4116 385.2065 Red. masses -- 7.2851 8.0838 4.5348 Frc consts -- 0.4400 0.5584 0.3965 IR Inten -- 5.7516 4.4763 6.1839 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.00 0.07 0.09 -0.02 -0.01 -0.02 -0.06 -0.08 2 9 0.04 -0.09 0.14 0.17 -0.21 0.24 0.00 -0.04 -0.01 3 9 0.06 -0.11 0.14 0.06 -0.07 0.04 0.02 0.02 -0.00 4 8 0.30 0.25 -0.23 -0.23 0.20 -0.06 -0.01 -0.01 -0.04 5 7 -0.03 0.02 -0.02 0.09 -0.10 0.03 -0.04 -0.04 -0.10 6 7 -0.04 -0.02 -0.02 0.13 -0.01 0.01 -0.08 -0.08 -0.06 7 7 0.02 -0.00 0.01 -0.07 -0.01 0.00 -0.02 -0.02 0.05 8 7 -0.11 -0.02 -0.05 0.05 -0.03 0.00 -0.04 -0.16 -0.04 9 7 0.05 -0.03 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.03 0.00 0.02 0.06 -0.01 -0.05 -0.04 0.05 11 6 0.00 0.03 -0.01 -0.01 -0.12 0.04 -0.03 -0.04 -0.07 12 6 0.02 -0.04 -0.03 -0.07 0.07 0.00 0.06 -0.02 0.08 13 6 0.08 0.01 -0.07 -0.22 0.15 -0.09 0.02 0.07 0.05 14 6 0.06 -0.03 -0.04 -0.14 0.02 -0.02 0.02 0.19 0.12 15 6 -0.11 -0.04 -0.02 0.01 -0.01 0.02 0.08 0.19 0.21 16 6 -0.10 -0.00 -0.03 0.05 -0.02 0.00 0.02 0.02 0.03 17 6 -0.01 0.06 0.04 0.02 -0.03 -0.01 0.04 0.17 0.03 18 6 -0.04 0.01 -0.02 0.02 -0.02 0.01 -0.02 -0.04 -0.01 19 6 0.02 -0.03 0.06 0.00 0.01 -0.05 -0.02 -0.03 0.01 20 6 0.01 0.00 -0.04 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.04 -0.03 -0.00 0.07 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.02 0.04 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.03 -0.01 0.01 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.03 -0.04 -0.02 0.05 -0.11 0.01 0.04 0.01 27 6 -0.01 0.05 -0.03 0.02 0.04 -0.03 -0.03 -0.04 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.02 -0.04 -0.02 -0.03 -0.02 29 6 -0.01 0.02 -0.02 0.01 0.01 -0.06 0.00 -0.01 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.06 -0.09 0.02 0.02 -0.02 31 6 -0.02 0.01 0.00 0.01 0.03 -0.09 0.02 0.02 -0.01 32 1 -0.01 -0.06 0.02 0.01 0.16 -0.03 -0.06 -0.03 0.13 33 1 0.02 0.07 -0.02 -0.06 -0.22 0.06 -0.01 -0.04 -0.12 34 1 0.50 0.20 -0.23 -0.14 0.26 -0.02 -0.00 -0.07 -0.07 35 1 0.13 0.05 -0.09 -0.27 -0.12 0.06 0.02 0.21 0.16 36 1 0.04 0.10 0.08 0.02 -0.04 -0.01 0.06 0.32 0.06 37 1 0.02 -0.01 -0.04 -0.02 -0.01 0.10 0.00 -0.00 -0.03 38 1 -0.03 0.03 -0.01 0.06 -0.04 0.04 0.00 0.06 -0.00 39 1 0.02 -0.02 0.04 -0.04 0.03 -0.06 0.02 0.00 0.01 40 1 0.08 -0.02 0.01 -0.11 0.05 0.01 0.06 0.04 0.01 41 1 0.01 0.07 -0.05 0.02 0.05 -0.01 -0.04 -0.05 -0.03 42 1 -0.04 0.04 -0.01 0.02 -0.01 -0.07 0.02 0.00 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.02 0.01 -0.02 44 1 -0.01 -0.11 0.07 0.04 0.27 0.14 0.01 -0.09 0.25 45 1 0.12 -0.09 -0.06 -0.08 -0.08 -0.05 0.26 -0.05 0.04 46 1 -0.15 -0.12 -0.11 -0.00 0.03 0.18 0.13 0.28 0.30 47 1 -0.15 0.04 0.09 0.01 -0.03 -0.08 0.13 0.12 0.24 48 1 -0.21 -0.06 -0.04 0.15 -0.06 0.01 0.10 0.10 0.19 28 29 30 A A A Frequencies -- 393.3734 406.8141 410.7449 Red. masses -- 6.4148 2.9981 7.2377 Frc consts -- 0.5848 0.2923 0.7194 IR Inten -- 0.4698 0.0042 11.0585 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 2 9 -0.10 -0.13 -0.04 -0.00 0.00 0.00 0.10 -0.06 -0.00 3 9 0.09 0.10 0.06 -0.00 0.00 -0.01 0.04 -0.14 0.25 4 8 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.14 0.27 5 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 7 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 9 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 12 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.03 13 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.07 0.03 14 6 0.00 -0.03 -0.03 -0.00 -0.01 -0.00 0.06 -0.00 0.01 15 6 -0.02 -0.05 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 17 6 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.02 18 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.03 19 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 20 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 21 6 -0.00 -0.00 0.01 -0.09 -0.18 -0.04 0.01 -0.01 -0.03 22 6 -0.00 -0.01 0.00 0.09 0.19 0.04 -0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.09 -0.18 -0.04 0.01 -0.02 0.00 25 6 -0.01 -0.00 0.00 0.09 0.19 0.04 0.04 0.01 -0.01 26 6 0.07 0.10 0.04 -0.00 -0.00 0.00 0.04 -0.01 -0.02 27 6 -0.03 -0.03 -0.02 0.01 -0.00 0.01 -0.09 0.13 -0.18 28 6 -0.13 -0.18 -0.09 0.00 -0.01 0.01 -0.13 0.17 -0.17 29 6 -0.18 -0.25 -0.12 0.00 -0.01 0.01 -0.10 0.19 -0.24 30 6 0.17 0.25 0.11 0.00 -0.00 0.01 -0.07 0.06 -0.08 31 6 0.17 0.26 0.11 -0.00 0.00 0.00 0.04 -0.01 -0.07 32 1 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.00 33 1 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.02 0.00 34 1 -0.03 -0.04 -0.01 0.01 0.01 -0.01 -0.29 -0.22 0.18 35 1 0.00 -0.04 -0.04 -0.00 -0.01 -0.00 0.09 0.03 0.00 36 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 37 1 -0.00 -0.00 0.02 -0.20 -0.41 -0.09 -0.01 -0.02 -0.06 38 1 0.00 -0.02 0.00 0.19 0.39 0.09 -0.01 0.04 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.01 -0.04 0.02 40 1 -0.02 -0.01 0.00 0.19 0.39 0.09 0.06 0.01 -0.01 41 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.12 -0.34 42 1 -0.31 -0.42 -0.19 0.00 -0.01 0.01 -0.18 0.26 -0.23 43 1 0.23 0.34 0.14 0.01 0.00 0.00 -0.16 0.04 0.07 44 1 -0.01 0.02 -0.09 -0.00 0.01 -0.02 0.00 -0.05 -0.11 45 1 -0.08 0.05 0.01 -0.02 0.01 -0.00 -0.05 0.03 -0.00 46 1 -0.03 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 47 1 -0.03 -0.03 0.02 -0.00 -0.00 -0.01 -0.01 0.04 0.01 48 1 -0.06 -0.06 -0.03 -0.00 0.00 -0.01 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 424.4081 443.9721 464.4397 Red. masses -- 2.2342 5.2038 11.1471 Frc consts -- 0.2371 0.6043 1.4167 IR Inten -- 6.4306 3.7322 2.6676 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.01 -0.01 0.04 -0.08 0.00 -0.02 0.00 2 9 0.01 -0.02 -0.03 0.03 -0.02 0.01 -0.30 0.10 0.25 3 9 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.34 -0.15 -0.21 4 8 -0.01 0.06 0.07 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.01 0.00 -0.00 6 7 -0.05 -0.00 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.00 7 7 0.04 0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 8 7 0.01 0.03 -0.01 -0.01 0.02 0.23 -0.00 0.03 0.03 9 7 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.01 0.03 -0.00 10 6 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.01 0.00 11 6 0.01 0.04 -0.05 0.01 0.02 0.00 -0.00 0.00 -0.01 12 6 0.09 -0.07 0.18 0.00 -0.00 0.04 0.02 -0.02 -0.00 13 6 -0.04 0.02 0.04 -0.07 -0.00 0.01 0.03 0.00 -0.03 14 6 -0.03 -0.05 -0.03 0.01 -0.11 0.09 0.02 -0.00 -0.03 15 6 -0.03 -0.06 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.02 16 6 -0.01 -0.02 -0.02 0.05 -0.08 0.10 0.01 0.03 0.01 17 6 -0.00 -0.05 -0.02 -0.15 0.06 0.08 0.00 0.04 0.03 18 6 0.02 0.02 -0.01 -0.11 -0.01 0.16 -0.02 -0.02 0.02 19 6 0.02 0.02 -0.00 -0.13 -0.04 0.06 -0.05 -0.07 -0.02 20 6 -0.00 0.02 0.02 0.08 -0.11 -0.11 -0.03 -0.09 -0.02 21 6 -0.01 -0.01 0.01 0.08 0.01 -0.14 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.01 -0.01 0.07 -0.05 0.02 0.05 0.01 23 6 0.01 0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.03 -0.01 24 6 -0.02 -0.01 -0.01 0.11 0.00 0.03 0.03 0.04 0.01 25 6 -0.01 0.00 0.01 0.16 -0.05 -0.09 0.01 -0.01 -0.01 26 6 -0.00 0.04 0.02 -0.05 -0.03 -0.02 -0.04 0.11 -0.05 27 6 -0.03 -0.02 -0.01 0.02 0.04 0.04 -0.07 0.07 -0.19 28 6 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.24 -0.03 -0.24 29 6 0.03 0.02 -0.03 0.00 -0.04 -0.02 0.07 -0.01 0.01 30 6 0.00 -0.00 -0.05 0.04 0.05 -0.02 -0.02 -0.09 0.07 31 6 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.21 0.13 0.17 32 1 0.00 -0.06 0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.01 33 1 0.05 0.10 -0.08 0.01 0.03 0.01 0.00 0.01 -0.00 34 1 -0.06 0.00 0.03 0.14 0.23 0.10 -0.24 -0.12 0.05 35 1 -0.04 -0.06 -0.04 -0.05 -0.15 0.16 0.01 -0.01 -0.03 36 1 -0.00 -0.09 -0.03 -0.30 0.10 0.01 -0.01 0.05 0.03 37 1 -0.02 -0.03 0.02 0.08 0.11 -0.25 0.03 0.06 -0.00 38 1 0.00 -0.03 0.00 -0.05 0.17 -0.05 0.06 0.12 0.03 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.07 0.12 0.04 40 1 -0.03 -0.00 0.00 0.25 -0.03 -0.07 0.04 0.04 0.01 41 1 -0.05 -0.04 -0.01 0.05 0.10 0.07 -0.21 -0.01 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.04 -0.20 0.15 0.03 43 1 -0.01 -0.02 -0.06 0.09 0.11 -0.02 0.02 -0.15 -0.15 44 1 0.01 -0.17 0.63 -0.00 -0.00 0.16 0.01 -0.04 0.08 45 1 0.58 -0.21 0.06 0.10 -0.04 0.02 0.10 -0.07 -0.03 46 1 -0.04 -0.08 -0.04 -0.03 -0.09 -0.14 -0.02 -0.04 -0.03 47 1 -0.04 -0.04 -0.03 -0.04 0.00 -0.17 -0.02 0.00 -0.00 48 1 -0.03 -0.07 -0.04 0.03 0.16 0.00 -0.02 -0.02 -0.02 34 35 36 A A A Frequencies -- 468.9431 477.6713 534.2601 Red. masses -- 5.3009 3.3340 2.4365 Frc consts -- 0.6868 0.4482 0.4097 IR Inten -- 2.2287 4.2741 65.5020 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 -0.03 -0.00 0.01 -0.00 0.04 -0.01 0.02 2 9 -0.03 0.02 0.04 -0.01 -0.05 -0.01 -0.01 0.02 -0.05 3 9 0.06 -0.02 -0.04 -0.02 0.00 0.00 0.04 -0.03 0.01 4 8 0.00 -0.00 -0.01 -0.01 -0.02 -0.05 -0.04 -0.01 -0.07 5 7 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.00 -0.01 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 8 7 -0.05 -0.12 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.00 9 7 -0.04 -0.10 -0.04 -0.01 -0.01 -0.02 0.06 -0.04 0.06 10 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 12 6 -0.00 0.01 -0.01 -0.04 0.04 0.00 -0.02 0.02 0.05 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.03 -0.00 0.05 14 6 0.00 0.01 0.07 0.03 -0.02 -0.01 -0.07 -0.01 0.02 15 6 0.01 0.05 0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.08 0.02 0.01 -0.02 0.01 -0.01 -0.07 -0.01 17 6 -0.09 -0.11 -0.03 -0.04 -0.01 0.02 -0.02 -0.01 0.01 18 6 -0.01 0.05 0.06 -0.02 0.00 0.04 -0.02 0.03 -0.03 19 6 0.09 0.26 0.08 -0.01 0.04 0.02 0.05 -0.05 0.05 20 6 0.16 0.27 0.04 0.04 0.02 -0.00 -0.05 0.03 -0.05 21 6 0.03 0.02 -0.03 0.02 0.00 -0.02 -0.03 0.02 -0.06 22 6 -0.08 -0.16 -0.05 -0.01 -0.02 -0.01 -0.01 0.03 -0.06 23 6 0.04 0.09 0.02 -0.00 0.01 0.00 0.02 -0.01 0.02 24 6 -0.05 -0.18 -0.04 0.01 -0.03 -0.00 -0.05 0.03 -0.01 25 6 0.06 0.01 -0.02 0.03 -0.01 -0.02 -0.06 0.03 -0.02 26 6 -0.04 -0.03 -0.02 0.11 0.17 0.07 0.04 -0.03 0.06 27 6 0.01 0.05 -0.02 -0.08 -0.13 -0.04 -0.01 0.01 -0.06 28 6 0.03 -0.02 -0.05 0.04 0.07 0.05 -0.01 0.03 -0.07 29 6 -0.00 -0.02 -0.02 0.05 0.07 0.04 -0.03 0.04 -0.03 30 6 0.03 0.02 0.02 -0.09 -0.13 -0.07 0.02 -0.06 0.09 31 6 -0.06 -0.02 0.01 0.14 0.18 0.06 0.05 -0.04 0.08 32 1 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.01 0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.03 34 1 0.03 0.01 0.00 -0.03 -0.11 -0.11 0.44 0.63 0.35 35 1 -0.00 0.01 0.11 0.00 -0.05 -0.00 -0.08 -0.02 0.05 36 1 -0.13 -0.08 -0.05 -0.07 0.00 0.01 -0.01 -0.04 0.00 37 1 -0.07 -0.16 -0.10 0.00 -0.01 -0.05 -0.02 0.01 -0.03 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.06 0.06 -0.07 39 1 -0.17 -0.45 -0.06 0.00 -0.07 0.01 -0.07 0.05 -0.07 40 1 -0.02 -0.18 -0.06 0.03 -0.03 -0.02 -0.04 0.01 -0.02 41 1 0.04 0.11 0.03 -0.28 -0.43 -0.17 0.03 0.01 -0.15 42 1 -0.04 0.01 -0.01 0.01 -0.03 -0.00 -0.14 0.12 -0.02 43 1 0.09 0.09 0.02 -0.32 -0.46 -0.21 -0.05 -0.08 0.18 44 1 0.00 0.01 -0.03 -0.01 0.08 -0.15 -0.01 0.03 0.03 45 1 -0.03 0.01 -0.00 -0.17 0.12 0.05 -0.03 0.08 0.08 46 1 0.02 0.06 0.04 -0.03 -0.07 -0.05 0.02 0.06 0.07 47 1 0.02 0.03 0.02 -0.03 -0.00 0.03 0.02 -0.05 -0.03 48 1 0.03 0.08 0.06 -0.06 -0.04 -0.02 0.03 0.00 0.02 37 38 39 A A A Frequencies -- 542.6116 558.8246 570.3080 Red. masses -- 6.0543 1.8273 3.3882 Frc consts -- 1.0502 0.3362 0.6493 IR Inten -- 21.8984 70.2044 86.5600 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.07 0.06 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 2 9 0.00 -0.03 0.06 -0.02 -0.01 0.01 0.01 0.00 0.03 3 9 -0.04 0.03 -0.01 -0.03 -0.00 0.01 0.01 0.03 0.01 4 8 0.04 -0.02 0.08 -0.01 -0.02 0.07 -0.03 -0.08 -0.01 5 7 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 6 7 -0.01 0.01 0.02 -0.01 0.02 0.03 0.00 -0.03 -0.03 7 7 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 8 7 -0.03 -0.02 0.04 -0.01 -0.02 -0.01 -0.02 0.01 0.01 9 7 0.15 -0.12 0.13 -0.02 0.00 -0.01 -0.04 -0.06 -0.02 10 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 11 6 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.02 -0.03 12 6 0.02 -0.04 -0.07 0.06 -0.08 -0.09 -0.00 0.05 0.04 13 6 0.04 -0.01 -0.05 0.01 -0.03 -0.08 0.05 0.06 0.02 14 6 0.07 0.00 -0.00 -0.02 0.03 -0.02 0.07 0.02 -0.08 15 6 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.04 16 6 0.04 0.04 0.02 0.01 0.02 -0.01 0.03 0.05 -0.03 17 6 -0.07 0.01 0.09 0.01 0.01 0.00 0.00 0.04 0.04 18 6 -0.11 0.03 -0.01 -0.00 -0.03 -0.01 -0.03 -0.05 -0.00 19 6 0.11 -0.06 0.17 0.00 0.03 -0.01 0.09 0.19 0.02 20 6 -0.11 0.09 -0.13 0.01 -0.01 0.01 -0.03 -0.08 -0.01 21 6 -0.05 0.07 -0.16 0.01 0.00 0.02 0.03 0.04 0.02 22 6 -0.04 0.04 -0.17 -0.00 -0.01 0.02 -0.02 -0.04 0.01 23 6 0.04 -0.04 0.04 -0.01 -0.01 -0.00 -0.07 -0.13 -0.03 24 6 -0.13 0.06 -0.04 0.01 -0.01 0.00 -0.02 -0.04 -0.00 25 6 -0.12 0.09 -0.06 0.02 0.00 0.01 0.04 0.05 0.01 26 6 -0.05 0.04 -0.07 -0.02 -0.02 -0.06 0.06 0.12 0.03 27 6 -0.00 -0.02 0.06 0.01 -0.03 0.01 0.01 0.01 0.02 28 6 0.02 -0.02 0.08 0.05 0.06 0.06 -0.10 -0.15 -0.05 29 6 0.04 -0.05 0.02 -0.01 -0.03 0.02 0.04 0.04 0.02 30 6 -0.02 0.07 -0.11 -0.03 0.03 -0.03 -0.02 -0.00 -0.04 31 6 -0.05 0.08 -0.08 0.02 0.09 -0.00 -0.07 -0.05 -0.06 32 1 -0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.02 0.03 33 1 -0.01 0.02 0.03 -0.01 0.05 0.06 -0.00 -0.06 -0.06 34 1 -0.28 -0.36 -0.16 0.25 0.67 0.48 0.17 0.39 0.28 35 1 0.08 0.01 -0.01 -0.01 0.04 -0.01 0.06 -0.00 -0.10 36 1 -0.08 0.04 0.08 0.01 0.04 0.01 -0.00 0.05 0.04 37 1 -0.03 0.06 -0.11 0.01 0.01 0.01 0.13 0.25 0.05 38 1 -0.19 0.11 -0.20 0.01 -0.02 0.02 0.07 0.14 0.05 39 1 -0.17 0.10 -0.18 0.01 -0.02 0.02 0.07 0.13 0.05 40 1 -0.06 0.06 -0.05 0.01 0.01 0.01 0.13 0.24 0.05 41 1 -0.07 -0.03 0.15 -0.06 -0.11 0.02 0.08 0.14 0.10 42 1 0.15 -0.16 -0.01 -0.04 -0.19 -0.04 0.25 0.26 0.12 43 1 0.03 0.06 -0.23 -0.07 -0.07 -0.12 0.10 0.15 -0.02 44 1 0.01 -0.06 -0.05 0.02 -0.14 0.03 0.00 0.05 -0.07 45 1 0.03 -0.08 -0.08 0.13 -0.17 -0.13 -0.09 0.12 0.08 46 1 -0.02 -0.06 -0.06 0.02 0.07 0.07 -0.05 -0.10 -0.05 47 1 -0.02 0.05 0.02 0.02 -0.01 -0.01 -0.05 0.04 0.07 48 1 -0.03 0.02 -0.00 0.04 -0.00 0.00 -0.08 -0.13 -0.07 40 41 42 A A A Frequencies -- 571.5672 575.5268 582.8389 Red. masses -- 3.2735 7.0623 4.8765 Frc consts -- 0.6301 1.3783 0.9760 IR Inten -- 10.2590 0.1934 6.4360 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.02 0.02 -0.02 0.01 0.09 -0.06 0.00 2 9 -0.01 0.02 -0.06 -0.01 0.02 -0.03 -0.02 0.05 -0.08 3 9 0.01 -0.03 0.01 0.00 -0.01 0.03 0.01 -0.01 0.06 4 8 -0.00 0.09 -0.01 -0.02 0.03 0.00 -0.06 0.07 -0.00 5 7 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 8 7 -0.00 0.02 0.01 -0.03 -0.01 -0.01 -0.12 -0.03 0.05 9 7 -0.04 -0.07 -0.01 0.08 -0.00 -0.13 -0.02 0.05 0.01 10 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 6 0.00 -0.03 -0.02 0.02 -0.02 -0.02 0.04 -0.03 -0.05 13 6 -0.06 -0.02 -0.04 0.00 0.03 -0.05 0.00 0.07 -0.12 14 6 -0.06 -0.00 0.01 -0.01 0.04 -0.08 -0.01 0.08 -0.15 15 6 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.05 16 6 0.00 0.05 0.03 0.01 0.06 -0.02 0.02 0.15 -0.02 17 6 0.00 0.04 0.02 -0.00 0.00 0.02 -0.09 0.01 0.11 18 6 -0.02 -0.04 -0.00 -0.02 -0.02 0.01 -0.10 -0.04 0.06 19 6 0.11 0.20 0.03 -0.36 0.07 0.39 0.00 -0.09 -0.11 20 6 -0.04 -0.09 -0.02 -0.07 0.02 0.11 0.08 0.06 -0.01 21 6 0.02 0.05 0.01 -0.08 0.02 0.08 0.06 -0.03 -0.02 22 6 -0.02 -0.03 -0.00 0.13 -0.02 -0.19 -0.02 -0.01 0.08 23 6 -0.07 -0.15 -0.03 0.11 -0.01 -0.13 0.01 0.10 0.06 24 6 -0.02 -0.03 -0.00 0.20 -0.06 -0.14 -0.03 0.00 0.04 25 6 0.03 0.05 0.01 -0.04 -0.01 0.11 0.04 -0.02 -0.05 26 6 -0.01 -0.11 -0.02 0.05 0.00 -0.01 0.13 0.02 -0.03 27 6 0.02 -0.01 -0.04 0.04 -0.02 -0.02 0.10 -0.03 -0.03 28 6 0.05 0.11 0.01 -0.03 -0.03 -0.01 -0.06 -0.07 -0.04 29 6 -0.06 -0.01 0.01 -0.03 0.02 0.04 -0.06 0.04 0.10 30 6 0.01 -0.02 0.10 -0.02 -0.01 0.05 -0.06 -0.03 0.11 31 6 0.07 -0.00 0.08 0.00 -0.04 0.02 0.01 -0.08 0.05 32 1 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 0.04 0.05 -0.00 0.00 0.01 -0.01 -0.00 0.01 34 1 -0.21 -0.38 -0.30 -0.06 0.04 0.00 -0.18 -0.01 -0.07 35 1 -0.06 -0.01 0.01 -0.02 0.04 -0.08 -0.03 0.05 -0.17 36 1 -0.01 0.03 0.01 0.01 0.06 0.03 -0.16 0.21 0.10 37 1 0.14 0.29 0.05 -0.04 -0.08 0.25 -0.04 -0.19 -0.13 38 1 0.08 0.19 0.04 0.29 -0.13 -0.17 -0.15 -0.18 0.03 39 1 0.08 0.18 0.05 0.15 -0.03 -0.30 -0.09 -0.19 0.08 40 1 0.14 0.28 0.06 -0.22 0.06 0.07 0.01 -0.21 -0.08 41 1 -0.00 -0.09 -0.12 0.07 0.01 -0.03 0.16 0.02 -0.05 42 1 -0.25 -0.12 -0.05 -0.03 0.09 0.07 -0.05 0.22 0.16 43 1 -0.09 -0.11 0.14 -0.02 0.01 0.10 -0.05 0.04 0.22 44 1 -0.00 -0.03 0.13 0.01 -0.03 0.07 0.02 -0.05 0.15 45 1 0.13 -0.14 -0.08 0.08 -0.09 -0.06 0.19 -0.20 -0.14 46 1 0.03 0.05 0.00 0.00 0.01 0.04 -0.01 -0.01 0.04 47 1 0.03 -0.05 -0.09 0.00 -0.01 0.03 -0.00 -0.02 0.04 48 1 0.06 0.06 0.01 0.00 -0.10 -0.04 -0.01 -0.19 -0.09 43 44 45 A A A Frequencies -- 622.0347 638.5877 650.3012 Red. masses -- 4.3951 5.4173 4.8318 Frc consts -- 1.0019 1.3016 1.2039 IR Inten -- 0.2644 4.6705 13.0425 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 0.14 -0.05 -0.01 -0.06 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.00 0.02 -0.04 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.04 0.01 -0.04 0.01 4 8 -0.07 -0.01 -0.01 0.08 -0.06 -0.04 -0.09 -0.02 -0.00 5 7 0.00 0.00 0.01 -0.01 0.03 0.05 -0.02 0.09 0.14 6 7 0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.02 -0.09 -0.11 7 7 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.03 0.02 0.07 8 7 0.07 -0.06 -0.01 -0.15 0.09 -0.02 0.03 -0.05 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 0.03 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.01 -0.08 -0.12 12 6 -0.03 0.05 0.07 -0.04 0.07 0.12 0.02 0.09 0.05 13 6 -0.04 0.01 0.02 0.03 -0.02 0.11 0.05 0.11 -0.05 14 6 0.10 -0.09 0.03 -0.04 0.06 -0.10 0.17 0.04 -0.05 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.01 -0.00 16 6 0.18 0.28 0.13 -0.12 0.11 -0.07 0.06 -0.12 -0.06 17 6 0.06 0.06 -0.03 -0.05 0.01 0.08 -0.00 -0.02 -0.01 18 6 -0.03 -0.20 -0.08 -0.08 -0.05 -0.01 0.04 0.10 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 0.00 -0.00 -0.00 0.02 20 6 0.01 0.06 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.00 0.07 -0.02 0.05 0.00 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.00 0.02 0.01 23 6 0.04 0.06 0.01 0.00 0.01 0.01 -0.02 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 25 6 -0.00 0.04 0.02 0.03 0.00 0.00 -0.02 -0.01 -0.04 26 6 -0.03 -0.04 0.01 -0.11 -0.06 0.05 0.04 -0.03 -0.09 27 6 -0.03 -0.00 -0.01 -0.13 -0.00 0.00 0.05 -0.11 -0.05 28 6 0.04 0.07 0.01 0.11 0.17 0.07 0.11 0.14 0.07 29 6 -0.01 -0.02 -0.03 0.02 -0.08 -0.12 -0.11 -0.07 0.06 30 6 0.04 0.00 0.02 0.13 0.03 -0.02 -0.04 0.12 0.06 31 6 0.01 -0.02 0.01 -0.05 -0.05 -0.03 -0.06 -0.07 -0.04 32 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.03 0.05 33 1 0.00 -0.03 -0.02 0.03 -0.09 -0.16 0.03 -0.22 -0.32 34 1 0.07 0.14 0.09 0.22 0.06 0.06 -0.15 0.07 0.03 35 1 0.06 -0.15 -0.01 0.06 0.13 -0.23 0.12 -0.02 -0.00 36 1 0.25 0.41 0.13 -0.11 0.20 0.07 -0.04 -0.27 -0.07 37 1 -0.09 -0.11 -0.02 0.04 -0.07 0.04 0.03 0.05 -0.02 38 1 -0.13 -0.20 -0.09 0.04 -0.11 0.06 0.02 0.11 0.02 39 1 -0.11 -0.19 -0.08 0.00 -0.07 0.03 0.01 0.10 0.01 40 1 -0.08 -0.10 -0.01 0.01 -0.03 -0.01 0.02 0.05 -0.03 41 1 -0.05 -0.04 -0.04 -0.19 -0.09 -0.04 -0.01 -0.19 -0.07 42 1 -0.10 -0.09 -0.06 -0.10 -0.31 -0.21 -0.24 -0.23 -0.01 43 1 0.01 -0.02 0.04 0.13 0.02 -0.05 -0.03 0.14 0.07 44 1 -0.02 0.07 0.10 -0.03 0.08 -0.09 0.01 0.07 0.14 45 1 0.01 0.07 0.07 -0.19 0.22 0.20 0.05 -0.04 -0.00 46 1 -0.06 -0.23 -0.30 0.01 0.04 0.06 -0.09 -0.16 -0.04 47 1 -0.08 0.04 -0.15 0.02 -0.03 0.05 -0.08 0.19 0.22 48 1 -0.06 0.15 -0.02 -0.02 -0.17 -0.08 -0.12 -0.15 -0.05 46 47 48 A A A Frequencies -- 662.4074 672.5255 694.2967 Red. masses -- 7.4232 4.2978 3.8359 Frc consts -- 1.9191 1.1453 1.0895 IR Inten -- 1.3815 24.8416 30.6736 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 4 8 0.01 -0.00 0.00 0.05 0.01 0.03 -0.02 0.00 -0.01 5 7 -0.01 0.03 0.06 -0.07 0.12 0.25 0.02 -0.03 -0.07 6 7 0.01 -0.02 -0.04 0.05 -0.04 -0.14 -0.03 0.11 0.20 7 7 -0.00 0.02 0.03 0.02 0.11 0.11 -0.05 0.12 0.23 8 7 -0.05 0.03 0.04 0.02 0.03 -0.00 -0.02 -0.04 -0.01 9 7 -0.05 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.03 0.02 -0.02 0.03 -0.15 -0.23 11 6 0.01 -0.03 -0.05 0.07 -0.09 -0.17 0.00 -0.07 -0.09 12 6 -0.01 -0.00 0.00 -0.06 -0.11 -0.02 0.02 0.02 -0.02 13 6 0.01 0.01 -0.01 -0.02 -0.07 -0.04 -0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.12 -0.04 0.06 0.02 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 6 -0.05 -0.03 -0.01 -0.02 0.03 0.05 0.02 0.04 0.00 17 6 -0.05 0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.01 -0.06 -0.03 0.02 0.06 0.02 19 6 0.19 -0.04 -0.24 -0.02 0.00 0.02 0.00 0.00 -0.00 20 6 -0.04 0.01 0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 21 6 -0.30 0.15 -0.04 0.03 0.00 0.01 -0.01 -0.02 -0.01 22 6 -0.10 0.10 -0.27 0.00 -0.02 0.02 0.00 0.01 -0.00 23 6 0.05 0.00 -0.05 0.00 0.01 0.01 -0.01 -0.02 -0.00 24 6 0.27 -0.15 0.08 -0.03 0.01 -0.01 0.01 0.01 0.00 25 6 0.08 -0.11 0.33 -0.01 0.03 -0.03 -0.01 -0.02 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.02 27 6 0.01 -0.02 -0.00 0.04 0.04 0.02 -0.02 0.01 -0.00 28 6 0.01 0.01 0.01 -0.06 -0.09 -0.03 -0.00 0.01 -0.00 29 6 -0.01 -0.01 0.01 0.03 0.05 0.03 0.02 -0.01 -0.02 30 6 -0.01 0.02 -0.00 -0.04 -0.03 -0.03 0.04 -0.02 0.01 31 6 -0.01 -0.00 -0.01 0.05 0.08 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 -0.03 -0.08 0.11 -0.40 -0.66 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.56 0.02 -0.21 -0.28 34 1 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.00 0.03 0.01 35 1 -0.01 0.02 -0.02 -0.10 -0.01 0.07 0.02 -0.01 -0.02 36 1 -0.14 0.01 -0.02 0.07 0.12 0.03 -0.03 -0.06 -0.02 37 1 -0.28 0.12 0.03 0.02 -0.03 -0.00 0.00 0.01 -0.00 38 1 -0.05 0.06 -0.26 -0.02 -0.06 0.01 0.03 0.06 0.01 39 1 0.25 -0.15 0.03 -0.05 -0.03 -0.02 0.03 0.06 0.02 40 1 0.03 -0.09 0.32 -0.02 -0.00 -0.03 0.01 0.01 0.01 41 1 0.01 -0.03 -0.01 0.08 0.09 0.05 -0.03 0.00 -0.01 42 1 -0.02 -0.02 0.01 0.10 0.11 0.05 0.00 -0.00 -0.02 43 1 -0.01 0.03 -0.00 -0.06 -0.07 -0.06 0.03 -0.03 0.02 44 1 -0.01 -0.02 -0.00 -0.09 -0.16 -0.01 0.02 0.02 0.00 45 1 -0.03 -0.03 -0.00 -0.13 -0.21 -0.05 0.06 0.05 -0.02 46 1 0.01 0.03 0.03 0.07 0.13 0.04 -0.01 -0.04 -0.03 47 1 0.01 -0.01 0.02 0.06 -0.14 -0.17 -0.01 0.02 0.02 48 1 0.00 -0.03 -0.01 0.10 0.15 0.06 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 696.9148 712.6256 721.5666 Red. masses -- 6.1649 5.1564 5.0575 Frc consts -- 1.7641 1.5428 1.5515 IR Inten -- 14.9755 27.3878 12.5373 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.01 0.03 -0.03 0.01 -0.00 2 9 -0.01 -0.01 0.02 -0.04 -0.00 0.04 -0.02 0.03 0.04 3 9 -0.04 0.03 0.01 -0.11 0.06 0.04 -0.06 0.03 0.03 4 8 -0.02 0.02 -0.00 -0.09 0.05 0.00 0.01 0.03 0.02 5 7 -0.02 0.03 0.06 0.00 0.04 0.05 -0.03 -0.01 0.03 6 7 0.02 -0.04 -0.07 -0.00 -0.04 -0.02 0.01 0.02 -0.02 7 7 0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.03 0.02 -0.02 8 7 -0.11 -0.24 -0.08 0.05 0.05 0.04 0.06 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.05 0.06 -0.02 -0.01 0.02 0.02 0.03 -0.00 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.01 12 6 -0.01 -0.03 -0.02 0.07 0.01 -0.11 -0.04 -0.16 -0.09 13 6 -0.02 -0.02 -0.02 0.02 0.06 -0.07 -0.00 -0.02 -0.06 14 6 0.03 -0.02 -0.01 0.12 0.07 -0.08 -0.13 0.00 -0.01 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.08 0.26 0.08 0.04 -0.13 -0.09 0.06 -0.01 0.04 17 6 -0.05 -0.09 -0.02 0.01 0.07 0.03 0.01 0.00 -0.01 18 6 0.11 0.32 0.11 -0.04 -0.08 0.00 0.01 -0.01 0.03 19 6 0.01 0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.01 20 6 0.03 0.07 0.02 -0.02 -0.05 -0.01 0.01 -0.01 0.00 21 6 -0.06 -0.11 -0.03 0.01 0.05 0.01 -0.01 0.01 -0.01 22 6 0.03 0.08 0.01 -0.03 -0.04 -0.02 -0.02 0.01 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.03 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 25 6 -0.04 -0.12 -0.01 0.03 0.05 0.01 0.00 0.01 -0.02 26 6 -0.06 -0.05 0.03 -0.09 -0.09 0.02 0.19 0.28 0.12 27 6 -0.05 0.07 0.01 -0.09 0.10 0.00 -0.07 -0.04 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 -0.01 -0.02 0.05 0.10 0.04 29 6 0.08 0.01 -0.07 0.14 0.01 -0.13 0.00 -0.10 -0.11 30 6 0.10 -0.11 0.01 0.22 -0.21 0.04 0.15 -0.01 0.04 31 6 0.04 0.03 0.06 0.07 0.02 0.12 -0.14 -0.22 -0.05 32 1 -0.02 0.12 0.18 -0.03 0.02 0.05 0.02 0.02 0.02 33 1 0.01 0.03 0.01 -0.02 -0.05 -0.04 0.06 0.03 -0.06 34 1 0.05 0.14 0.07 -0.19 0.01 -0.04 -0.06 -0.05 -0.03 35 1 0.03 -0.04 -0.07 0.09 0.04 -0.03 -0.15 0.01 0.10 36 1 -0.11 -0.25 -0.08 -0.10 -0.30 -0.09 0.02 -0.02 -0.00 37 1 0.01 0.04 -0.00 0.01 0.05 -0.00 -0.01 0.02 -0.03 38 1 0.15 0.34 0.06 -0.07 -0.12 -0.04 -0.02 0.01 -0.01 39 1 0.18 0.32 0.09 -0.07 -0.14 -0.04 -0.01 0.00 -0.01 40 1 0.03 0.02 0.02 0.01 0.03 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.11 0.02 -0.02 0.20 0.01 -0.26 -0.34 -0.19 42 1 0.06 0.03 -0.06 0.08 0.01 -0.13 0.09 0.03 -0.05 43 1 0.06 -0.15 0.00 0.16 -0.28 0.04 0.31 0.21 0.13 44 1 -0.02 -0.04 0.03 0.05 -0.02 0.07 -0.06 -0.19 -0.11 45 1 0.00 -0.08 -0.04 0.16 -0.18 -0.19 -0.08 -0.19 -0.10 46 1 -0.01 -0.08 -0.13 -0.07 -0.08 0.05 0.07 0.17 0.13 47 1 -0.03 0.01 -0.08 -0.04 0.18 0.24 0.06 -0.16 -0.11 48 1 -0.02 0.08 -0.00 -0.08 -0.21 -0.07 0.10 0.01 0.02 52 53 54 A A A Frequencies -- 728.6334 761.8247 766.6338 Red. masses -- 1.6011 2.8016 4.5910 Frc consts -- 0.5008 0.9580 1.5898 IR Inten -- 31.3821 36.8760 19.3308 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.03 2 9 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.06 0.03 0.04 3 9 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 0.01 -0.00 0.00 0.05 -0.01 0.00 5 7 0.00 0.01 0.01 0.01 0.01 0.00 0.08 0.11 0.03 6 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.05 -0.09 0.01 7 7 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.08 -0.08 0.03 8 7 0.03 0.04 0.02 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 9 7 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 10 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.07 -0.07 0.04 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.09 -0.01 -0.02 12 6 0.02 0.01 -0.02 0.03 0.03 -0.01 0.28 0.22 -0.08 13 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.18 -0.05 0.08 15 6 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.04 -0.09 -0.04 16 6 0.00 -0.06 -0.02 0.01 0.02 0.01 -0.05 0.03 0.08 17 6 -0.04 -0.10 -0.04 -0.05 -0.12 -0.05 0.04 0.02 0.01 18 6 -0.01 -0.02 -0.00 0.05 0.15 0.05 0.02 -0.04 -0.01 19 6 0.01 0.02 0.00 -0.03 -0.05 -0.02 0.01 0.00 0.01 20 6 0.03 0.07 0.01 -0.09 -0.17 -0.04 0.02 0.02 0.02 21 6 -0.01 -0.03 -0.01 0.04 0.06 0.01 -0.03 -0.00 0.01 22 6 0.02 0.05 0.00 -0.04 -0.10 -0.03 -0.01 0.02 0.01 23 6 -0.04 -0.09 -0.02 0.08 0.16 0.04 -0.02 -0.02 -0.01 24 6 0.02 0.05 0.01 -0.04 -0.10 -0.01 0.01 0.02 -0.02 25 6 -0.02 -0.05 -0.01 0.03 0.05 0.02 -0.00 -0.00 -0.02 26 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.01 -0.02 27 6 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.07 -0.04 -0.02 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.02 -0.00 -0.05 30 6 0.02 -0.02 0.01 0.00 0.00 -0.00 0.03 -0.00 -0.03 31 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 32 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.09 -0.01 0.06 33 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.15 -0.15 -0.03 34 1 -0.04 -0.02 -0.02 0.01 -0.00 0.00 -0.01 -0.05 -0.02 35 1 0.00 0.02 0.02 -0.03 0.00 0.01 -0.21 -0.08 0.09 36 1 0.27 0.84 0.28 0.21 0.61 0.21 -0.02 -0.17 -0.06 37 1 -0.07 -0.15 -0.03 0.19 0.36 0.08 -0.05 -0.03 -0.02 38 1 0.03 0.09 0.01 -0.02 -0.04 -0.02 -0.00 0.01 0.01 39 1 0.05 0.11 0.03 -0.01 -0.03 -0.00 0.00 0.00 -0.01 40 1 -0.05 -0.11 -0.02 0.20 0.38 0.10 -0.06 -0.04 -0.04 41 1 0.00 0.02 -0.00 0.02 -0.00 -0.01 0.09 -0.07 -0.10 42 1 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.08 -0.02 -0.05 43 1 0.02 -0.03 0.00 0.00 -0.00 -0.01 0.05 0.02 -0.06 44 1 0.02 0.00 0.00 0.03 0.03 -0.01 0.29 0.23 -0.08 45 1 0.03 -0.02 -0.03 0.03 0.04 -0.00 0.27 0.26 -0.06 46 1 -0.01 0.01 0.04 0.01 0.02 0.02 0.06 0.06 -0.03 47 1 0.00 0.03 0.05 0.01 -0.04 -0.03 0.05 -0.30 -0.29 48 1 -0.01 -0.06 -0.01 0.02 -0.01 -0.00 0.10 0.08 0.01 55 56 57 A A A Frequencies -- 778.5949 784.7329 789.8009 Red. masses -- 5.5953 5.6029 3.6959 Frc consts -- 1.9985 2.0328 1.3583 IR Inten -- 59.3869 4.5501 11.5771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 0.01 0.03 -0.02 0.03 -0.05 0.00 0.04 2 9 -0.19 0.08 0.13 -0.05 0.02 0.03 0.05 -0.03 -0.03 3 9 -0.10 0.03 0.10 -0.03 0.01 0.03 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.01 -0.05 0.02 -0.00 0.09 -0.03 0.02 5 7 -0.02 -0.07 -0.06 0.00 0.01 0.01 0.01 0.01 -0.00 6 7 0.02 0.04 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 7 7 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 8 7 0.05 -0.03 0.02 0.02 0.03 -0.06 0.16 -0.08 0.02 9 7 0.01 -0.01 0.01 -0.12 0.08 -0.11 -0.03 0.02 -0.03 10 6 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 0.04 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.17 0.02 0.18 0.01 -0.00 -0.03 0.03 0.03 0.03 13 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 14 6 -0.05 0.05 -0.07 0.06 -0.09 0.12 -0.16 0.11 -0.13 15 6 -0.01 0.02 -0.01 0.02 0.00 0.05 -0.04 -0.02 -0.07 16 6 0.08 -0.00 -0.02 -0.02 -0.02 0.01 0.20 -0.01 -0.03 17 6 -0.02 0.01 0.01 -0.06 0.04 -0.03 -0.08 0.04 0.01 18 6 -0.01 -0.00 0.03 -0.08 0.05 -0.12 -0.06 0.02 0.03 19 6 0.01 -0.00 0.00 -0.09 0.06 -0.08 -0.02 0.02 -0.03 20 6 0.01 -0.00 0.01 -0.11 0.09 -0.11 -0.03 0.04 -0.03 21 6 -0.02 0.00 -0.00 0.23 -0.07 -0.11 0.07 -0.02 -0.06 22 6 -0.01 0.01 -0.00 0.18 -0.05 -0.08 0.05 -0.00 -0.05 23 6 -0.01 -0.00 -0.00 0.06 -0.06 0.06 0.01 -0.03 0.02 24 6 0.01 0.00 -0.01 -0.07 -0.01 0.19 -0.02 0.00 0.06 25 6 0.01 0.00 -0.02 -0.08 -0.02 0.24 -0.02 -0.01 0.06 26 6 0.11 -0.15 -0.11 0.07 0.02 -0.01 -0.08 -0.02 0.02 27 6 0.25 -0.14 -0.06 0.07 -0.03 -0.02 -0.08 0.04 0.02 28 6 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.13 0.01 -0.01 -0.04 -0.01 0.01 0.04 30 6 0.04 0.01 -0.10 0.02 -0.01 -0.02 -0.02 0.02 0.01 31 6 0.01 0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 32 1 0.04 -0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.01 33 1 0.05 0.05 0.05 -0.00 -0.02 -0.02 -0.02 0.01 0.02 34 1 0.10 -0.08 -0.03 -0.03 0.02 -0.00 0.07 -0.15 -0.04 35 1 -0.01 0.13 0.01 0.02 -0.17 0.05 -0.14 0.22 0.10 36 1 -0.03 -0.03 -0.00 -0.01 -0.06 -0.01 -0.09 -0.11 -0.01 37 1 -0.02 0.01 -0.02 0.26 -0.23 0.12 0.07 -0.08 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.03 -0.12 -0.02 0.01 -0.06 39 1 0.01 -0.01 -0.00 -0.11 0.05 0.06 -0.04 -0.00 0.03 40 1 -0.01 -0.01 -0.02 0.18 -0.16 0.29 0.07 -0.10 0.08 41 1 0.45 -0.03 -0.24 0.05 -0.11 -0.11 -0.06 0.12 0.13 42 1 0.14 -0.14 -0.18 0.08 0.04 -0.02 -0.08 -0.06 0.01 43 1 0.02 -0.06 -0.22 0.07 0.05 -0.01 -0.08 -0.06 -0.00 44 1 -0.15 0.07 0.17 0.01 -0.01 0.03 0.04 0.05 -0.05 45 1 -0.12 0.05 0.19 0.06 -0.05 -0.05 -0.03 0.11 0.07 46 1 0.04 0.15 0.17 -0.03 -0.15 -0.22 0.09 0.29 0.37 47 1 0.06 -0.08 0.02 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.07 -0.15 -0.06 -0.06 0.30 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.7433 835.1220 842.5754 Red. masses -- 1.4636 1.3834 1.3483 Frc consts -- 0.5795 0.5684 0.5640 IR Inten -- 54.8863 17.4417 10.7856 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.02 -0.09 -0.15 0.00 0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.06 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.00 -0.00 0.00 31 6 0.05 0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.03 0.06 -0.12 0.52 0.82 0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 0.04 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.28 0.57 0.12 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.27 0.56 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.24 -0.06 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 -0.25 -0.05 41 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.37 0.53 0.23 -0.02 -0.04 -0.01 -0.00 0.00 0.00 43 1 0.37 0.53 0.22 -0.01 -0.03 -0.01 0.00 -0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 47 1 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 856.9610 871.0665 875.2247 Red. masses -- 1.6537 1.5479 3.4955 Frc consts -- 0.7155 0.6920 1.5776 IR Inten -- 37.5437 37.3222 30.8852 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.05 -0.11 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.02 0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.04 9 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 12 6 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 0.02 0.02 13 6 0.00 0.00 -0.00 0.02 0.03 -0.00 0.00 -0.00 -0.02 14 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.04 15 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 16 6 -0.00 -0.01 0.00 -0.02 0.00 0.02 -0.05 0.00 0.04 17 6 0.02 0.01 0.03 0.04 -0.04 0.06 0.15 -0.14 0.23 18 6 -0.02 -0.08 -0.02 0.03 -0.01 0.02 0.09 -0.04 0.07 19 6 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 20 6 0.06 0.11 0.03 0.00 -0.01 0.00 0.01 -0.04 0.01 21 6 -0.01 -0.04 -0.01 0.02 0.00 -0.02 0.05 0.01 -0.05 22 6 -0.00 -0.02 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.10 23 6 0.03 0.07 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 24 6 -0.06 -0.09 -0.02 -0.03 0.01 0.02 -0.09 0.05 0.05 25 6 -0.05 -0.09 -0.02 -0.02 0.01 0.02 -0.06 0.03 0.07 26 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.02 -0.02 27 6 -0.00 -0.00 -0.00 -0.08 -0.11 -0.06 0.04 0.08 0.02 28 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.02 -0.03 -0.01 29 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.09 33 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 34 1 -0.01 0.00 0.00 -0.03 0.01 -0.00 -0.00 0.03 0.02 35 1 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.04 0.08 -0.05 36 1 0.02 -0.07 0.02 0.10 -0.05 0.09 0.35 -0.20 0.35 37 1 0.07 0.13 0.03 0.01 -0.03 -0.00 0.03 -0.11 -0.00 38 1 0.06 0.15 0.02 -0.03 -0.02 -0.04 -0.10 -0.06 -0.15 39 1 0.28 0.64 0.13 -0.05 -0.01 -0.02 -0.17 -0.01 -0.07 40 1 0.26 0.55 0.13 -0.03 -0.02 0.02 -0.09 -0.05 0.06 41 1 0.01 0.01 0.01 0.48 0.73 0.31 -0.32 -0.44 -0.19 42 1 0.00 0.00 0.00 0.10 0.15 0.07 -0.08 -0.10 -0.03 43 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.06 0.06 0.02 44 1 -0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.03 0.06 45 1 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.01 -0.01 0.00 46 1 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 0.06 47 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.04 48 1 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.13 -0.07 64 65 66 A A A Frequencies -- 878.1075 897.9258 927.9272 Red. masses -- 1.3761 4.2543 4.9491 Frc consts -- 0.6252 2.0209 2.5107 IR Inten -- 7.9425 26.8935 4.6393 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.04 2 9 -0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.08 -0.03 -0.06 -0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.12 0.12 -0.03 0.01 -0.01 0.01 5 7 -0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.01 0.00 6 7 -0.00 0.01 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 7 -0.00 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.18 0.01 -0.20 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 -0.09 -0.15 -0.00 -0.01 0.02 -0.00 -0.00 0.00 11 6 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.16 -0.16 -0.07 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 -0.03 -0.05 0.17 -0.01 -0.01 -0.01 14 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 -0.04 0.01 15 6 0.00 0.00 -0.00 0.03 -0.00 -0.05 0.02 0.01 0.07 16 6 -0.00 0.00 0.00 0.03 0.02 -0.01 0.05 -0.01 -0.05 17 6 0.01 -0.01 0.01 0.00 -0.02 0.06 -0.14 -0.07 0.36 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.13 0.09 -0.12 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.07 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 0.13 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 -0.00 0.00 0.01 -0.07 0.15 0.01 0.01 -0.00 27 6 0.00 -0.00 0.00 0.06 -0.10 0.13 -0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.01 0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 0.09 -0.15 -0.01 -0.02 -0.00 30 6 -0.00 0.00 -0.00 -0.08 0.09 -0.08 0.02 0.02 0.01 31 6 0.00 -0.00 -0.00 0.05 -0.03 -0.01 -0.01 -0.00 -0.00 32 1 -0.15 0.50 0.83 0.01 -0.08 -0.02 -0.00 0.01 -0.01 33 1 0.01 -0.04 -0.06 -0.01 0.09 0.01 -0.01 -0.01 0.00 34 1 0.01 -0.00 -0.00 0.10 -0.07 -0.10 0.02 -0.04 -0.00 35 1 0.01 0.01 -0.00 0.07 0.08 -0.07 -0.05 -0.14 -0.08 36 1 0.02 -0.01 0.02 0.03 -0.04 0.08 0.14 -0.19 0.53 37 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.00 0.12 38 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.12 0.14 39 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.06 41 1 -0.00 -0.01 -0.00 0.12 -0.08 0.05 -0.01 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.08 0.02 -0.17 0.08 0.12 0.06 43 1 -0.00 0.00 0.00 -0.18 0.08 0.11 -0.08 -0.13 -0.06 44 1 0.00 0.00 -0.00 0.16 -0.21 -0.53 -0.02 0.02 0.08 45 1 -0.01 -0.00 0.00 -0.23 0.10 0.08 0.07 -0.01 -0.04 46 1 -0.00 0.00 0.00 -0.06 -0.09 0.03 -0.01 -0.08 -0.15 47 1 0.00 0.00 0.01 -0.02 0.13 0.18 -0.05 0.09 -0.06 48 1 -0.00 -0.01 -0.01 -0.07 -0.22 -0.11 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 931.9220 943.6703 965.2217 Red. masses -- 1.3405 2.4456 6.6750 Frc consts -- 0.6859 1.2832 3.6640 IR Inten -- 2.1943 20.7879 16.9389 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.01 0.01 0.01 0.05 -0.02 -0.04 0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.07 -0.06 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.08 -0.09 0.07 6 7 -0.01 0.01 -0.01 0.07 -0.05 0.04 -0.09 -0.19 0.10 7 7 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.07 0.41 -0.23 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.32 -0.05 -0.02 11 6 0.00 0.00 -0.00 0.00 -0.02 0.01 0.22 -0.03 0.05 12 6 0.02 -0.03 0.02 -0.11 0.11 -0.12 0.05 -0.00 0.00 13 6 0.03 0.02 0.00 -0.08 -0.03 -0.02 0.01 0.01 0.00 14 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 15 6 -0.00 -0.01 0.00 0.01 0.03 0.01 0.00 -0.01 -0.01 16 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.01 0.01 -0.02 0.02 0.01 0.11 -0.00 -0.00 0.00 27 6 -0.02 -0.02 -0.03 -0.02 -0.07 0.10 0.00 -0.00 0.01 28 6 0.00 -0.00 -0.01 -0.03 0.00 0.03 -0.00 0.00 0.00 29 6 0.06 0.07 0.05 0.00 0.09 -0.09 -0.00 0.00 -0.01 30 6 -0.05 -0.09 -0.03 -0.05 0.00 -0.04 -0.00 0.00 -0.00 31 6 0.00 0.02 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 32 1 0.00 -0.02 0.01 -0.01 0.08 -0.05 -0.31 -0.33 0.11 33 1 0.01 0.01 -0.01 -0.03 -0.06 0.04 -0.05 -0.46 0.32 34 1 -0.03 0.01 -0.00 0.10 -0.04 0.01 -0.01 0.01 0.00 35 1 -0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.00 0.01 0.02 36 1 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 39 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.08 0.13 0.03 0.08 0.09 0.18 -0.00 -0.01 0.00 42 1 -0.36 -0.51 -0.20 -0.09 -0.16 -0.20 0.00 0.01 -0.01 43 1 0.40 0.53 0.21 -0.00 0.22 0.24 -0.01 -0.00 0.01 44 1 0.02 -0.03 -0.11 -0.15 0.09 0.51 0.08 0.05 -0.01 45 1 -0.09 0.03 0.06 0.42 -0.21 -0.31 0.02 -0.02 -0.00 46 1 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.00 -0.01 -0.01 47 1 -0.00 -0.02 -0.03 -0.01 0.08 0.07 0.00 -0.01 -0.01 48 1 0.00 0.04 0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 70 71 72 A A A Frequencies -- 969.5259 979.2481 998.6787 Red. masses -- 1.3105 1.3147 2.3639 Frc consts -- 0.7258 0.7428 1.3891 IR Inten -- 0.0334 0.1278 8.5210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.02 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.03 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.09 0.01 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.08 0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.12 -0.11 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.07 17 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.05 0.10 0.02 0.01 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.10 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 0.04 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.05 0.10 0.02 0.04 -0.02 -0.02 25 6 -0.00 -0.00 -0.00 -0.05 -0.11 -0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.01 34 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.11 0.06 0.01 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.24 0.38 0.37 36 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 -0.02 0.05 37 1 -0.28 -0.59 -0.11 -0.02 -0.03 -0.01 -0.00 -0.01 0.02 38 1 0.30 0.65 0.14 0.01 0.02 0.01 0.00 -0.01 0.05 39 1 0.03 0.05 0.02 -0.28 -0.60 -0.14 0.05 -0.01 -0.00 40 1 -0.02 -0.03 -0.01 0.31 0.63 0.14 0.00 -0.02 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.04 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.06 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.12 0.10 45 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.15 -0.11 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.14 0.13 47 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.12 -0.44 -0.20 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.19 -0.27 -0.15 73 74 75 A A A Frequencies -- 1013.2627 1028.9388 1036.0794 Red. masses -- 2.9036 2.1576 3.0139 Frc consts -- 1.7564 1.3458 1.9062 IR Inten -- 30.5130 36.1479 4.0371 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 4 8 0.06 -0.06 0.01 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.01 -0.05 -0.01 -0.02 -0.00 0.00 0.01 -0.02 0.02 6 7 -0.07 0.07 -0.05 0.01 0.01 -0.00 -0.08 0.06 -0.05 7 7 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.03 -0.00 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.02 0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 11 6 0.03 -0.04 0.03 0.01 -0.02 0.01 0.02 -0.05 0.03 12 6 -0.01 -0.03 0.05 -0.02 -0.03 -0.07 0.02 0.03 0.01 13 6 0.10 0.23 -0.08 -0.04 0.11 0.10 -0.04 -0.05 -0.04 14 6 -0.09 0.02 -0.01 -0.08 0.07 0.05 0.02 -0.02 -0.02 15 6 0.01 -0.04 0.05 0.10 -0.01 -0.10 -0.01 0.02 0.00 16 6 0.00 -0.01 -0.02 -0.07 0.00 0.11 0.01 -0.00 -0.00 17 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.01 18 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 21 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.13 -0.03 -0.12 22 6 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.11 0.01 0.16 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 24 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.14 -0.04 -0.13 25 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.10 0.01 0.15 26 6 -0.06 -0.03 -0.03 -0.00 -0.02 0.00 0.00 0.02 -0.00 27 6 0.03 -0.04 0.12 0.01 0.02 -0.05 -0.00 -0.01 0.01 28 6 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.02 0.06 -0.13 0.00 -0.03 0.05 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 0.03 -0.10 0.07 0.01 0.00 -0.00 0.02 -0.12 0.08 33 1 0.04 -0.04 0.02 0.01 -0.00 0.02 -0.01 -0.11 0.07 34 1 -0.21 0.09 0.04 0.12 -0.06 0.01 0.00 -0.00 0.00 35 1 -0.32 -0.31 -0.12 -0.25 -0.18 -0.06 0.03 0.01 0.03 36 1 -0.04 0.03 -0.02 -0.04 0.02 -0.02 0.09 -0.04 0.02 37 1 0.00 0.01 -0.00 0.00 0.01 -0.05 0.05 0.05 -0.41 38 1 0.00 -0.00 -0.02 -0.03 0.01 0.02 -0.37 0.16 0.12 39 1 -0.01 0.01 0.01 0.01 -0.00 -0.04 0.07 0.06 -0.40 40 1 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.40 0.17 0.10 41 1 -0.15 -0.15 0.27 0.06 -0.00 -0.18 -0.00 0.01 0.06 42 1 -0.04 0.12 -0.11 -0.01 -0.01 0.06 -0.02 0.01 -0.02 43 1 -0.17 -0.06 0.31 0.08 0.01 -0.15 -0.01 -0.00 0.04 44 1 -0.00 -0.04 -0.11 -0.06 -0.10 0.04 0.08 0.14 0.02 45 1 -0.18 -0.12 0.03 0.05 -0.12 -0.11 0.00 0.03 0.01 46 1 -0.01 -0.16 -0.24 -0.17 -0.35 -0.07 0.01 0.06 0.06 47 1 -0.08 0.05 -0.14 -0.09 0.38 0.34 0.02 0.00 0.03 48 1 -0.08 0.28 0.13 -0.24 -0.36 -0.21 0.02 -0.03 -0.01 76 77 78 A A A Frequencies -- 1038.1975 1065.5441 1080.9976 Red. masses -- 3.8058 2.3790 2.3490 Frc consts -- 2.4169 1.5914 1.6173 IR Inten -- 67.4443 32.6666 106.0358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.01 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 -0.02 0.04 -0.06 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 6 7 0.23 -0.19 0.15 -0.02 0.03 -0.02 -0.00 0.01 -0.01 7 7 -0.04 0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 -0.00 0.01 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.05 0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.08 0.17 -0.11 0.03 -0.07 0.05 0.01 -0.02 0.01 12 6 -0.03 -0.07 0.04 -0.04 0.02 -0.08 -0.00 -0.02 -0.04 13 6 0.08 0.09 0.02 0.12 0.03 0.11 0.01 0.09 0.07 14 6 -0.04 0.00 -0.03 -0.03 0.04 -0.04 -0.02 -0.04 -0.01 15 6 -0.01 -0.02 0.04 -0.02 -0.06 0.07 -0.02 0.01 0.02 16 6 0.02 -0.00 -0.03 0.02 0.00 -0.07 0.13 -0.00 -0.09 17 6 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.06 -0.00 -0.05 18 6 0.01 -0.01 0.02 0.02 -0.03 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.01 0.05 -0.03 0.05 -0.06 0.04 -0.06 21 6 0.06 -0.02 -0.06 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 -0.00 -0.01 0.03 23 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.05 -0.01 -0.06 -0.03 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.07 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.02 -0.07 0.08 -0.00 -0.04 0.04 27 6 0.01 0.01 0.01 -0.04 0.06 -0.06 -0.01 0.02 -0.03 28 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 29 6 -0.00 0.00 -0.01 0.02 -0.05 0.07 0.01 -0.02 0.03 30 6 0.00 0.00 0.00 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 32 1 -0.08 0.34 -0.22 0.02 -0.03 0.03 0.01 -0.02 0.01 33 1 0.02 0.35 -0.23 -0.01 -0.14 0.10 0.00 -0.03 0.03 34 1 -0.07 0.02 -0.01 0.08 -0.04 -0.03 0.08 -0.07 -0.02 35 1 -0.12 -0.11 -0.08 0.02 0.03 -0.21 -0.20 -0.18 0.20 36 1 -0.01 0.01 -0.02 -0.27 0.13 -0.11 0.65 -0.31 0.25 37 1 0.02 0.03 -0.21 -0.00 0.04 -0.15 0.02 -0.08 0.21 38 1 -0.18 0.08 0.04 -0.06 0.04 -0.04 0.01 -0.01 0.04 39 1 0.02 0.03 -0.19 -0.05 0.04 -0.08 0.08 -0.06 0.10 40 1 -0.20 0.08 0.05 -0.10 0.05 0.02 0.07 -0.03 -0.03 41 1 -0.04 -0.05 0.01 0.06 0.04 -0.29 0.06 0.01 -0.19 42 1 0.01 0.02 -0.00 0.23 -0.17 0.05 0.08 -0.06 0.03 43 1 -0.02 -0.01 0.02 0.02 0.05 -0.18 0.03 0.02 -0.11 44 1 -0.14 -0.29 -0.14 -0.14 -0.15 0.11 -0.05 -0.09 0.00 45 1 -0.13 -0.01 0.08 0.22 -0.06 -0.14 0.05 -0.06 -0.07 46 1 0.01 -0.03 -0.10 0.06 -0.03 -0.21 0.01 0.06 0.04 47 1 -0.03 -0.02 -0.11 -0.03 -0.13 -0.27 0.00 -0.02 -0.01 48 1 -0.01 0.17 0.09 0.02 0.36 0.19 0.03 0.05 0.03 79 80 81 A A A Frequencies -- 1111.7925 1122.4515 1131.5766 Red. masses -- 1.7403 2.3547 1.9949 Frc consts -- 1.2674 1.7479 1.5050 IR Inten -- 31.8380 16.7278 13.0521 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 3 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.01 0.03 -0.00 0.01 -0.06 0.04 -0.01 5 7 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.02 6 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 7 7 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 8 7 0.03 -0.02 0.02 0.01 -0.02 0.05 0.05 -0.04 0.05 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.05 0.03 12 6 -0.01 0.02 0.05 0.01 -0.00 0.02 -0.02 0.04 0.00 13 6 0.09 -0.03 -0.08 -0.10 -0.08 -0.05 0.13 -0.08 0.01 14 6 -0.03 -0.06 -0.03 -0.00 0.24 0.02 -0.05 -0.00 -0.08 15 6 0.02 0.06 -0.01 0.04 -0.15 0.02 0.01 0.02 0.02 16 6 -0.05 -0.00 0.08 -0.01 -0.05 0.01 -0.07 -0.01 0.09 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.04 0.00 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 6 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.05 0.03 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.04 26 6 0.03 -0.03 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 27 6 -0.06 0.06 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.04 28 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 30 6 -0.06 0.04 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 31 6 0.04 -0.04 0.02 0.02 -0.01 -0.00 -0.02 0.02 -0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.02 33 1 -0.01 -0.01 0.00 0.03 0.11 -0.06 -0.05 -0.15 0.09 34 1 -0.15 0.08 0.01 0.06 -0.01 0.01 -0.02 0.02 -0.02 35 1 -0.01 -0.06 -0.10 0.09 0.27 -0.19 0.09 0.06 -0.39 36 1 0.10 -0.05 0.03 0.28 -0.10 0.09 0.28 -0.13 0.09 37 1 0.01 -0.02 0.05 0.05 -0.05 0.13 0.08 -0.08 0.20 38 1 -0.00 -0.00 0.01 -0.08 0.04 -0.02 -0.15 0.08 -0.04 39 1 0.03 -0.02 0.03 0.06 -0.05 0.11 0.10 -0.09 0.19 40 1 0.03 -0.02 -0.01 -0.04 0.03 -0.03 -0.08 0.06 -0.06 41 1 -0.06 0.06 -0.05 0.00 0.04 -0.00 -0.06 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.16 -0.11 -0.02 -0.38 0.25 0.03 43 1 -0.29 0.03 0.40 -0.08 0.01 0.13 0.16 -0.01 -0.24 44 1 -0.02 0.00 -0.01 0.12 0.19 0.02 -0.14 -0.18 0.01 45 1 -0.02 0.02 0.05 -0.12 -0.07 0.02 0.19 0.19 0.03 46 1 -0.05 0.01 0.09 0.04 -0.29 -0.42 -0.02 -0.04 -0.04 47 1 0.01 0.10 0.14 -0.09 -0.01 -0.28 -0.01 0.06 0.01 48 1 -0.04 -0.13 -0.06 -0.08 0.28 0.13 -0.05 0.04 0.02 82 83 84 A A A Frequencies -- 1144.3976 1162.8171 1169.1417 Red. masses -- 1.4033 1.8466 1.8718 Frc consts -- 1.0828 1.4711 1.5074 IR Inten -- 19.1384 108.5136 27.0186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.03 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 5 7 -0.01 0.01 -0.01 -0.05 0.04 -0.02 0.05 0.05 -0.02 6 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.03 0.07 -0.05 8 7 -0.00 -0.02 0.05 -0.04 0.02 -0.02 0.01 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.15 -0.08 0.07 11 6 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.12 0.05 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.04 0.01 13 6 0.03 -0.03 -0.01 0.01 -0.07 0.07 -0.02 0.03 0.00 14 6 -0.02 0.03 -0.02 -0.04 0.03 0.06 0.02 0.00 -0.01 15 6 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.01 -0.00 0.00 16 6 -0.00 -0.01 0.02 0.06 0.00 -0.07 -0.01 -0.00 0.01 17 6 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 -0.07 0.02 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.01 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.02 -0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.05 -0.12 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.04 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.02 -0.01 0.02 0.05 -0.02 0.19 -0.45 0.31 33 1 -0.01 -0.04 0.02 -0.09 -0.22 0.12 -0.49 -0.51 0.24 34 1 0.02 -0.00 -0.00 0.20 -0.10 -0.02 -0.01 0.00 0.00 35 1 0.01 0.04 -0.11 -0.10 0.00 0.19 0.03 0.01 -0.05 36 1 0.08 -0.03 0.03 -0.03 0.01 -0.01 0.00 -0.00 -0.00 37 1 -0.15 0.12 -0.29 0.00 0.00 -0.02 0.00 -0.00 0.01 38 1 0.37 -0.20 0.15 -0.01 0.01 -0.01 0.00 -0.00 0.00 39 1 -0.16 0.17 -0.44 -0.01 -0.00 0.01 0.00 -0.00 0.00 40 1 0.49 -0.28 0.14 -0.06 0.03 -0.01 0.01 -0.00 0.00 41 1 -0.03 -0.00 0.05 -0.21 -0.02 0.40 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.00 0.13 -0.07 -0.05 -0.01 0.01 0.01 43 1 0.02 -0.00 -0.04 -0.23 -0.03 0.45 -0.01 -0.00 0.01 44 1 -0.03 -0.04 -0.00 -0.14 -0.25 -0.04 -0.05 -0.05 0.00 45 1 0.04 0.05 0.02 0.21 0.31 0.07 -0.08 -0.09 -0.00 46 1 -0.00 -0.05 -0.07 -0.04 -0.13 -0.06 0.02 0.03 0.00 47 1 -0.02 0.02 -0.03 -0.03 0.08 0.04 0.00 -0.03 -0.03 48 1 -0.03 0.05 0.03 -0.07 -0.02 -0.02 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1183.6392 1201.0510 1211.7890 Red. masses -- 2.5429 1.2208 1.9551 Frc consts -- 2.0990 1.0376 1.6915 IR Inten -- 17.3473 15.1781 167.6015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.04 3 9 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.05 -0.04 0.02 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 8 7 0.06 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 10 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.03 12 6 0.02 -0.04 -0.07 0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.11 0.12 0.17 -0.00 0.00 0.00 0.05 -0.01 0.00 14 6 0.08 -0.05 -0.12 0.00 -0.00 -0.01 -0.03 -0.02 0.02 15 6 -0.09 0.02 0.04 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 -0.07 0.00 0.08 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.04 -0.06 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.07 -0.05 0.01 27 6 0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.05 0.04 -0.01 28 6 0.06 -0.02 -0.05 0.00 -0.00 -0.00 0.08 -0.03 -0.06 29 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.04 -0.05 31 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 0.14 -0.07 -0.07 32 1 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.13 0.07 33 1 0.09 0.12 -0.06 0.00 0.01 -0.00 0.07 0.19 -0.10 34 1 0.24 -0.12 -0.01 0.01 -0.01 -0.00 0.10 -0.04 -0.01 35 1 0.25 0.03 -0.47 0.01 0.01 -0.03 -0.01 0.03 0.08 36 1 0.07 -0.03 0.01 0.08 -0.04 0.04 -0.00 -0.00 0.00 37 1 0.01 -0.01 0.04 -0.09 0.12 -0.39 0.00 -0.00 0.01 38 1 -0.03 0.01 0.01 0.56 -0.28 0.09 -0.02 0.01 -0.01 39 1 0.00 0.00 -0.03 0.10 -0.15 0.47 -0.01 0.01 -0.01 40 1 0.09 -0.04 0.01 -0.33 0.16 -0.02 -0.00 0.00 0.00 41 1 -0.12 -0.03 0.19 -0.01 -0.00 0.01 -0.41 0.01 0.61 42 1 0.07 -0.04 -0.01 -0.01 0.00 0.00 -0.29 0.17 0.07 43 1 -0.19 -0.03 0.37 -0.00 0.00 0.00 -0.01 0.04 -0.06 44 1 0.04 0.01 0.02 0.00 0.00 0.00 0.07 0.18 0.08 45 1 -0.00 -0.08 -0.08 -0.00 -0.01 -0.00 -0.09 -0.29 -0.10 46 1 0.10 0.29 0.08 0.00 0.01 -0.00 -0.03 -0.06 0.01 47 1 0.04 -0.21 -0.13 0.00 -0.01 -0.01 0.00 0.05 0.05 48 1 0.17 0.12 0.08 0.01 0.01 0.00 -0.04 -0.03 -0.02 88 89 90 A A A Frequencies -- 1225.6329 1233.8339 1239.1870 Red. masses -- 1.8690 2.4056 2.3616 Frc consts -- 1.6542 2.1577 2.1366 IR Inten -- 46.6133 15.7424 13.3395 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 2 9 -0.04 0.02 0.03 0.00 -0.00 0.00 0.04 -0.02 -0.03 3 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 5 7 -0.01 0.06 -0.03 0.05 0.02 -0.00 0.15 0.01 0.02 6 7 -0.05 -0.04 0.01 -0.05 -0.02 0.00 -0.11 -0.03 -0.00 7 7 0.08 -0.03 0.03 0.04 -0.02 0.02 0.06 -0.04 0.03 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.07 -0.01 -0.00 0.02 9 7 -0.01 0.00 -0.01 0.03 -0.02 0.03 -0.01 0.01 -0.01 10 6 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.02 11 6 0.02 -0.01 0.01 -0.01 0.03 -0.02 -0.03 0.08 -0.06 12 6 0.01 -0.03 0.03 -0.02 -0.02 0.01 -0.07 -0.03 -0.01 13 6 -0.09 0.04 -0.05 0.00 0.01 0.00 0.09 -0.03 0.06 14 6 0.04 0.02 -0.01 0.00 -0.02 0.03 -0.04 -0.01 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 17 6 0.02 -0.01 0.02 -0.11 0.06 -0.06 0.04 -0.02 0.02 18 6 0.02 -0.00 -0.01 -0.07 0.01 0.04 0.02 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.02 -0.03 0.11 -0.08 0.12 -0.03 0.02 -0.04 21 6 -0.01 0.00 -0.00 0.06 -0.03 0.01 -0.02 0.01 -0.00 22 6 0.00 -0.01 0.01 -0.02 0.03 -0.07 0.01 -0.01 0.02 23 6 0.01 -0.01 0.01 -0.09 0.06 -0.08 0.04 -0.02 0.03 24 6 0.01 -0.01 0.00 -0.07 0.04 -0.03 0.02 -0.01 0.01 25 6 -0.01 0.01 -0.01 0.04 -0.03 0.06 -0.01 0.01 -0.02 26 6 0.01 -0.02 0.03 -0.00 0.01 -0.00 0.00 0.01 -0.03 27 6 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.00 28 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 29 6 -0.01 -0.01 0.04 0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.01 0.01 -0.04 0.00 -0.00 0.00 -0.02 -0.00 0.03 31 6 0.11 -0.05 -0.06 -0.00 0.00 -0.00 -0.10 0.04 0.07 32 1 -0.04 0.55 -0.34 -0.03 0.28 -0.17 -0.05 0.42 -0.27 33 1 -0.24 -0.43 0.24 -0.14 -0.18 0.09 -0.23 -0.24 0.10 34 1 -0.16 0.07 0.02 -0.03 0.02 0.01 0.25 -0.12 -0.02 35 1 -0.01 -0.03 0.01 0.06 0.04 0.00 0.00 0.04 -0.00 36 1 -0.14 0.08 -0.07 0.60 -0.31 0.31 -0.16 0.08 -0.09 37 1 -0.00 -0.00 0.03 0.05 -0.03 -0.04 -0.03 0.02 -0.02 38 1 0.01 -0.01 0.02 -0.07 0.06 -0.09 0.02 -0.02 0.03 39 1 0.03 -0.02 0.04 -0.12 0.10 -0.19 0.04 -0.03 0.05 40 1 -0.02 0.01 -0.02 0.15 -0.09 0.09 -0.06 0.04 -0.03 41 1 -0.04 0.03 0.00 0.02 -0.00 -0.03 -0.03 -0.03 0.10 42 1 -0.16 0.09 0.06 -0.01 0.00 0.00 0.16 -0.09 -0.06 43 1 -0.03 0.00 0.04 -0.01 -0.00 0.03 0.06 0.01 -0.11 44 1 -0.06 -0.17 -0.15 0.02 0.05 0.02 0.08 0.24 0.17 45 1 0.01 0.15 0.09 -0.06 -0.12 -0.02 -0.16 -0.42 -0.13 46 1 0.03 0.05 0.00 -0.01 -0.00 0.03 -0.02 -0.05 -0.02 47 1 0.00 -0.04 -0.04 0.01 0.00 0.03 -0.01 0.03 0.01 48 1 0.04 0.02 0.01 -0.00 -0.03 -0.02 -0.04 0.00 0.00 91 92 93 A A A Frequencies -- 1246.9879 1264.6526 1303.0509 Red. masses -- 2.3002 1.4852 6.1163 Frc consts -- 2.1074 1.3996 6.1188 IR Inten -- 8.3112 33.3205 17.2540 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.02 0.00 0.02 0.07 -0.03 -0.06 3 9 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.14 0.06 0.09 4 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.03 0.00 -0.02 5 7 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.05 -0.01 -0.01 6 7 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.02 8 7 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 9 7 -0.06 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.07 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 12 6 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.03 0.01 0.01 13 6 -0.01 0.00 -0.00 0.06 -0.03 0.02 -0.01 -0.00 -0.08 14 6 0.00 -0.01 0.01 -0.04 -0.02 0.00 0.03 0.04 -0.00 15 6 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.01 16 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.05 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.04 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.06 -0.04 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 -0.08 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.17 -0.12 0.17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.06 0.04 0.00 -0.07 -0.05 0.24 27 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.01 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.34 -0.16 -0.18 29 6 0.00 -0.00 0.00 0.03 -0.03 0.02 0.12 -0.03 -0.12 30 6 0.00 -0.00 -0.00 0.04 -0.02 -0.02 -0.16 0.13 -0.04 31 6 0.01 -0.00 -0.01 0.02 0.03 -0.12 -0.15 0.03 0.17 32 1 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.07 0.15 -0.08 33 1 0.00 0.00 -0.00 0.01 0.05 -0.03 0.01 0.00 -0.00 34 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.37 0.18 0.02 35 1 0.04 0.02 -0.03 0.08 0.14 0.01 -0.14 -0.19 -0.01 36 1 0.34 -0.17 0.18 -0.04 0.02 -0.03 0.01 -0.00 0.00 37 1 -0.23 0.20 -0.51 0.01 -0.01 0.02 -0.00 0.00 -0.01 38 1 -0.04 0.02 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 39 1 -0.07 0.08 -0.23 0.01 -0.01 0.02 0.01 -0.00 0.01 40 1 -0.44 0.25 -0.15 0.02 -0.01 0.00 0.02 -0.02 0.00 41 1 0.02 0.00 -0.04 0.29 0.02 -0.49 0.14 -0.03 -0.13 42 1 -0.03 0.02 0.01 -0.36 0.22 0.07 -0.31 0.25 -0.10 43 1 -0.02 -0.00 0.05 -0.27 -0.05 0.56 -0.23 0.15 0.03 44 1 -0.00 -0.01 -0.01 0.01 0.07 0.05 0.04 0.04 -0.01 45 1 0.00 0.01 0.00 0.00 -0.10 -0.05 -0.05 -0.01 0.01 46 1 -0.00 0.00 0.01 -0.03 -0.07 -0.01 0.02 0.05 0.01 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 0.00 -0.03 0.01 48 1 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.06 0.00 -0.00 94 95 96 A A A Frequencies -- 1308.9734 1319.5146 1321.7371 Red. masses -- 3.4595 1.5426 1.4123 Frc consts -- 3.4924 1.5825 1.4537 IR Inten -- 35.5478 2.4901 19.8158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 5 7 -0.11 -0.08 0.03 -0.01 0.01 -0.00 -0.01 0.01 -0.00 6 7 -0.15 -0.12 0.05 0.01 0.01 -0.00 0.01 0.01 -0.00 7 7 -0.13 0.12 -0.10 0.01 -0.01 0.00 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.01 0.01 -0.05 -0.00 -0.01 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.30 -0.01 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.05 0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 13 6 0.01 0.01 0.02 -0.02 0.04 0.01 -0.02 0.05 0.01 14 6 -0.02 -0.03 -0.01 -0.05 -0.06 -0.01 -0.07 -0.07 -0.05 15 6 0.01 0.00 0.01 0.04 -0.01 0.01 0.05 -0.01 0.02 16 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.00 17 6 0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.02 0.01 0.01 18 6 -0.00 -0.00 0.01 -0.04 -0.02 0.09 0.02 0.01 -0.04 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.09 0.03 0.06 0.05 -0.01 -0.05 21 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 22 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.03 0.01 0.03 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.02 25 6 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.02 -0.01 0.01 26 6 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.00 0.01 27 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 28 6 -0.04 0.02 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.02 29 6 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 30 6 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 31 6 0.02 -0.00 -0.02 0.00 -0.01 0.02 -0.00 -0.01 0.02 32 1 0.29 0.60 -0.32 -0.02 -0.02 0.01 -0.01 -0.02 0.01 33 1 0.19 0.24 -0.11 -0.01 -0.03 0.01 -0.01 -0.03 0.02 34 1 0.05 -0.03 -0.00 -0.18 0.09 0.02 -0.20 0.09 0.01 35 1 0.09 0.13 0.02 0.27 0.41 0.15 0.36 0.57 0.20 36 1 -0.00 -0.00 -0.00 0.05 -0.02 -0.01 -0.05 0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.10 0.13 -0.39 0.08 -0.10 0.30 38 1 -0.00 0.00 0.00 -0.22 0.11 -0.03 0.19 -0.10 0.03 39 1 0.01 -0.01 0.01 0.11 -0.13 0.35 -0.07 0.09 -0.25 40 1 0.01 -0.01 0.00 0.39 -0.20 0.05 -0.26 0.13 -0.04 41 1 -0.02 0.00 0.01 -0.02 -0.01 0.05 -0.02 -0.01 0.04 42 1 0.02 -0.02 0.01 0.06 -0.04 -0.01 0.06 -0.03 -0.02 43 1 0.02 -0.02 0.02 0.03 0.00 -0.06 0.03 0.01 -0.07 44 1 0.19 0.26 0.06 0.03 0.04 0.03 0.04 0.06 0.05 45 1 0.01 0.01 -0.02 0.00 0.08 0.03 0.00 0.12 0.04 46 1 -0.01 -0.03 -0.00 -0.02 -0.08 -0.00 -0.01 -0.11 -0.05 47 1 -0.00 0.03 0.01 -0.03 0.10 0.03 -0.05 0.14 0.00 48 1 -0.03 0.01 0.01 -0.10 0.05 0.02 -0.13 0.08 0.04 97 98 99 A A A Frequencies -- 1349.8843 1352.0867 1373.0078 Red. masses -- 3.1045 2.2997 1.4272 Frc consts -- 3.3330 2.4770 1.5852 IR Inten -- 11.5264 3.1190 10.4525 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 5 7 0.07 0.01 0.02 0.20 0.03 0.05 -0.07 -0.01 0.02 6 7 -0.03 -0.01 -0.00 -0.09 -0.02 -0.01 0.04 0.00 0.01 7 7 -0.03 -0.01 -0.00 -0.11 -0.02 -0.01 0.07 0.01 0.01 8 7 0.02 0.03 -0.11 -0.01 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 11 6 0.01 0.01 -0.01 0.05 0.03 -0.01 -0.06 -0.00 -0.01 12 6 -0.04 -0.02 -0.01 -0.11 -0.09 -0.04 -0.02 -0.10 -0.06 13 6 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.05 0.01 0.01 14 6 0.01 0.01 0.06 0.02 0.03 -0.02 0.02 0.02 -0.02 15 6 -0.01 0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.02 0.02 16 6 -0.00 0.01 -0.03 -0.00 -0.01 0.02 -0.01 -0.00 0.02 17 6 0.08 -0.02 -0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 18 6 -0.07 -0.05 0.24 0.02 0.01 -0.06 -0.00 0.00 -0.00 19 6 0.02 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.12 0.06 -0.00 0.03 -0.01 -0.00 -0.01 0.00 0.01 21 6 0.01 0.02 -0.11 -0.00 -0.00 0.03 0.00 0.00 -0.01 22 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 23 6 -0.12 0.02 0.16 0.03 -0.01 -0.04 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 25 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.01 27 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 28 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 29 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 30 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 31 6 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 32 1 0.01 -0.01 0.01 0.02 -0.04 0.03 -0.01 -0.01 0.00 33 1 0.05 0.07 -0.03 0.16 0.20 -0.10 -0.09 -0.04 0.01 34 1 -0.18 0.10 0.02 -0.23 0.11 0.01 0.01 -0.01 -0.00 35 1 -0.02 -0.13 -0.19 -0.10 -0.08 0.08 -0.15 -0.15 0.09 36 1 0.07 -0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 0.00 37 1 0.11 -0.10 0.23 -0.03 0.02 -0.05 0.00 0.00 -0.01 38 1 0.54 -0.28 0.08 -0.13 0.07 -0.02 0.01 -0.00 -0.00 39 1 -0.01 0.09 -0.39 0.00 -0.02 0.10 -0.00 0.00 -0.01 40 1 -0.04 0.04 -0.06 0.01 -0.01 0.02 0.01 -0.00 -0.00 41 1 -0.02 -0.00 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 42 1 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.04 0.03 0.01 43 1 0.02 -0.00 -0.02 0.01 0.01 -0.03 -0.02 0.00 0.02 44 1 -0.06 -0.07 0.02 -0.16 -0.17 0.08 0.36 0.62 0.35 45 1 0.13 0.18 0.04 0.41 0.65 0.17 0.05 0.44 0.14 46 1 -0.02 0.02 0.07 0.01 0.00 -0.05 -0.02 -0.04 -0.10 47 1 0.03 -0.04 0.05 -0.00 -0.02 -0.04 0.04 -0.08 -0.09 48 1 0.02 -0.02 -0.03 0.02 -0.02 0.00 0.03 -0.10 -0.02 100 101 102 A A A Frequencies -- 1378.1240 1390.4969 1394.0282 Red. masses -- 1.8887 1.3186 3.9387 Frc consts -- 2.1135 1.5022 4.5097 IR Inten -- 6.1815 13.1074 15.2225 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 7 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 7 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 7 0.01 -0.00 -0.01 0.01 -0.01 0.03 0.03 0.03 -0.12 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 11 6 0.02 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 13 6 -0.00 -0.01 0.00 0.02 -0.00 -0.00 0.01 -0.02 0.02 14 6 0.04 0.01 -0.15 0.00 0.01 0.01 0.05 0.01 -0.11 15 6 0.02 -0.01 0.06 -0.00 -0.11 -0.08 0.00 -0.06 0.00 16 6 -0.07 0.01 0.07 -0.01 0.00 -0.01 -0.06 0.00 0.08 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.06 18 6 0.00 0.01 -0.04 0.01 0.01 -0.04 -0.05 -0.05 0.22 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.01 0.09 -0.01 -0.00 0.03 0.10 0.00 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.02 -0.01 -0.00 -0.14 0.06 0.03 23 6 -0.07 0.01 0.08 -0.02 0.00 0.02 0.14 -0.03 -0.14 24 6 0.01 0.01 -0.05 -0.00 0.01 -0.02 0.02 -0.04 0.13 25 6 0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.12 0.05 0.00 26 6 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 0.03 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 29 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 30 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.03 32 1 0.00 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 33 1 0.03 0.00 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 34 1 0.21 -0.10 -0.01 -0.02 -0.00 -0.01 0.05 -0.02 0.00 35 1 -0.26 0.02 0.80 -0.03 -0.03 -0.01 -0.24 -0.07 0.58 36 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.19 -0.08 0.03 37 1 -0.00 0.02 -0.10 -0.00 0.01 -0.03 0.04 -0.07 0.24 38 1 0.04 -0.01 -0.03 -0.02 0.01 -0.01 0.12 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.04 40 1 0.05 -0.02 -0.02 0.01 -0.01 -0.00 -0.07 0.04 0.02 41 1 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.01 -0.01 0.01 0.00 -0.04 0.03 0.01 43 1 -0.02 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.07 -0.13 -0.10 0.04 0.08 0.05 0.00 0.01 -0.02 45 1 0.01 -0.10 -0.03 0.03 0.08 0.02 0.02 -0.04 -0.02 46 1 0.09 0.01 -0.19 0.21 0.35 0.40 0.17 0.18 0.04 47 1 -0.08 0.10 -0.14 -0.21 0.35 0.40 -0.16 0.22 0.06 48 1 -0.00 -0.00 0.05 0.02 0.53 0.11 0.02 0.20 0.07 103 104 105 A A A Frequencies -- 1401.2312 1405.5834 1443.7070 Red. masses -- 4.5335 8.5834 2.2063 Frc consts -- 5.2445 9.9913 2.7094 IR Inten -- 22.4344 3.9700 10.7334 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.00 -0.02 0.00 0.02 -0.03 -0.01 0.04 5 7 -0.04 0.10 -0.07 -0.03 0.02 -0.02 0.02 0.04 -0.02 6 7 0.08 0.15 -0.07 0.03 0.04 -0.02 -0.01 -0.02 0.01 7 7 -0.23 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.25 0.14 -0.02 -0.07 0.04 0.00 0.02 -0.01 11 6 0.29 0.06 0.01 0.07 0.02 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.07 0.00 -0.01 -0.01 -0.00 -0.02 -0.04 0.03 13 6 0.03 0.00 -0.01 0.06 -0.04 0.02 -0.03 0.08 -0.08 14 6 -0.00 0.01 0.03 0.02 0.02 -0.05 -0.01 -0.03 0.04 15 6 -0.00 -0.02 -0.03 -0.00 -0.02 -0.00 0.01 0.00 -0.01 16 6 0.00 0.00 -0.01 -0.03 0.01 0.03 0.01 -0.01 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 26 6 0.05 -0.04 -0.00 -0.26 0.20 -0.05 0.09 -0.04 -0.08 27 6 -0.03 0.00 0.04 0.12 0.04 -0.28 -0.09 0.05 0.02 28 6 -0.02 0.02 -0.03 0.11 -0.20 0.30 0.01 -0.06 0.12 29 6 0.04 -0.03 -0.00 -0.24 0.17 -0.01 0.08 -0.02 -0.08 30 6 -0.02 0.00 0.03 0.12 0.03 -0.26 -0.07 0.05 0.00 31 6 -0.02 0.03 -0.04 0.13 -0.21 0.28 -0.01 -0.03 0.09 32 1 -0.12 0.31 -0.22 -0.04 0.10 -0.07 0.01 -0.06 0.04 33 1 0.05 -0.37 0.25 -0.01 -0.11 0.07 0.05 0.04 -0.02 34 1 0.05 -0.03 -0.01 0.21 -0.11 0.00 0.63 -0.33 -0.04 35 1 -0.00 -0.04 -0.09 -0.18 -0.11 0.24 0.19 0.16 -0.14 36 1 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.03 38 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 40 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.01 41 1 0.00 0.00 -0.02 -0.05 0.03 0.02 0.03 0.07 -0.23 42 1 -0.06 0.04 0.01 0.07 -0.03 -0.06 -0.25 0.19 -0.05 43 1 -0.01 -0.00 0.02 -0.04 0.03 0.03 -0.03 0.06 -0.10 44 1 0.17 0.29 0.26 0.09 0.18 0.09 0.02 0.02 -0.17 45 1 -0.31 -0.04 0.06 -0.08 -0.11 -0.03 0.15 0.13 0.06 46 1 0.02 0.05 0.11 0.07 0.08 0.03 -0.05 -0.03 0.14 47 1 -0.02 0.04 0.10 -0.06 0.09 0.03 0.02 -0.03 -0.05 48 1 0.01 0.10 0.01 0.00 0.09 0.03 -0.15 0.04 -0.00 106 107 108 A A A Frequencies -- 1461.1434 1462.2643 1475.6154 Red. masses -- 3.5070 1.3179 1.0564 Frc consts -- 4.4114 1.6603 1.3553 IR Inten -- 40.5455 48.4856 7.7038 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 5 7 -0.00 0.01 -0.00 0.01 -0.04 0.01 0.00 0.01 -0.01 6 7 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 7 7 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.01 0.04 -0.00 -0.00 0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.02 -0.01 0.02 0.06 0.04 -0.05 -0.00 -0.00 0.00 13 6 0.01 0.00 -0.01 -0.01 -0.01 0.03 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.02 16 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 17 6 0.04 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.04 0.04 -0.10 -0.00 0.01 -0.01 0.00 -0.00 0.00 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 6 0.14 -0.10 0.17 0.02 -0.01 0.02 -0.00 0.00 -0.00 22 6 -0.12 0.09 -0.15 -0.02 0.01 -0.02 -0.00 0.00 0.00 23 6 -0.06 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.13 -0.09 0.14 0.02 -0.01 0.02 0.00 -0.00 -0.00 25 6 -0.13 0.09 -0.13 -0.02 0.01 -0.02 -0.00 0.00 -0.00 26 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 27 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 0.02 -0.04 -0.01 -0.02 0.05 -0.00 -0.00 0.01 29 6 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 31 6 0.00 0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 0.01 33 1 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 -0.00 34 1 0.02 -0.01 -0.00 -0.13 0.05 -0.00 -0.00 0.01 0.01 35 1 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.07 0.09 36 1 -0.08 0.05 -0.06 -0.01 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.02 0.11 -0.47 -0.00 0.02 -0.07 0.00 -0.00 0.01 38 1 0.28 -0.11 -0.10 0.04 -0.02 -0.01 0.01 -0.00 0.00 39 1 -0.01 0.11 -0.45 -0.00 0.01 -0.06 0.00 -0.00 0.01 40 1 0.29 -0.12 -0.07 0.04 -0.02 -0.01 0.01 -0.00 0.00 41 1 0.01 -0.02 0.04 -0.02 0.03 -0.03 -0.00 0.01 -0.01 42 1 0.08 -0.06 0.01 -0.10 0.07 -0.01 -0.02 0.02 -0.00 43 1 0.01 -0.02 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 44 1 0.06 0.12 -0.18 -0.20 -0.37 0.61 0.01 0.01 -0.02 45 1 0.18 -0.05 -0.03 -0.58 0.18 0.10 -0.00 -0.02 -0.00 46 1 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.20 -0.30 -0.23 47 1 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.24 -0.24 0.57 48 1 0.02 0.01 0.00 0.02 -0.02 -0.00 0.54 0.24 0.07 109 110 111 A A A Frequencies -- 1478.1498 1481.5295 1494.9588 Red. masses -- 1.0943 3.0603 2.0506 Frc consts -- 1.4088 3.9577 2.7001 IR Inten -- 4.1052 8.1497 182.5201 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.04 -0.01 0.05 5 7 0.00 0.00 -0.00 0.05 0.23 -0.13 -0.00 -0.10 0.06 6 7 -0.00 -0.00 0.00 -0.03 -0.11 0.06 0.00 0.04 -0.02 7 7 -0.00 -0.00 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 8 7 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.01 -0.00 0.02 0.11 -0.07 -0.01 -0.04 0.02 11 6 0.00 -0.00 0.00 0.03 -0.14 0.09 -0.01 0.06 -0.04 12 6 0.01 0.00 -0.01 0.01 -0.08 0.01 0.02 0.02 -0.02 13 6 -0.00 -0.00 -0.01 0.02 0.01 -0.06 0.02 0.06 -0.14 14 6 0.03 0.02 -0.03 -0.00 -0.01 0.01 -0.02 -0.02 0.01 15 6 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 16 6 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 26 6 -0.02 0.00 0.02 -0.05 0.01 0.07 -0.07 0.01 0.10 27 6 0.01 -0.01 0.00 0.04 -0.03 -0.00 0.04 -0.03 0.02 28 6 0.00 0.01 -0.02 0.00 0.03 -0.07 0.02 0.02 -0.09 29 6 -0.01 0.00 0.01 -0.04 0.01 0.04 -0.05 0.02 0.04 30 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.03 -0.02 -0.01 31 6 -0.00 0.01 -0.01 0.00 0.01 -0.04 0.01 0.01 -0.04 32 1 0.00 -0.01 0.01 0.05 -0.26 0.18 -0.02 0.09 -0.06 33 1 0.00 0.00 -0.00 0.21 0.12 -0.03 -0.08 -0.03 0.00 34 1 0.06 -0.03 -0.00 0.27 -0.15 -0.02 0.64 -0.34 -0.04 35 1 -0.06 -0.04 0.11 0.02 0.01 -0.03 0.10 0.11 -0.04 36 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 0.01 38 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 39 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 40 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.00 41 1 0.00 -0.01 0.02 0.01 -0.03 0.06 0.05 -0.04 0.01 42 1 0.03 -0.03 0.01 0.11 -0.09 0.03 0.14 -0.11 0.02 43 1 -0.00 -0.01 0.02 -0.00 -0.02 0.06 0.02 -0.02 0.02 44 1 -0.02 -0.04 0.07 0.09 0.11 0.36 -0.14 -0.24 0.18 45 1 -0.07 0.04 0.02 -0.57 -0.10 0.08 -0.03 0.36 0.11 46 1 -0.34 -0.30 0.51 0.09 0.09 -0.09 0.03 0.01 -0.11 47 1 0.25 -0.36 -0.08 -0.07 0.09 -0.01 -0.02 0.05 0.13 48 1 -0.41 0.34 0.06 0.06 -0.09 -0.02 0.15 -0.01 0.00 112 113 114 A A A Frequencies -- 1512.5774 1529.8980 1548.2016 Red. masses -- 3.6038 3.4695 8.2537 Frc consts -- 4.8579 4.7845 11.6561 IR Inten -- 7.4618 286.5687 33.5734 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.02 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 5 7 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.28 0.19 -0.24 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 11 6 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.03 0.03 -0.03 0.03 0.01 -0.01 0.04 14 6 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.05 -0.11 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.06 0.06 -0.11 -0.00 0.00 -0.00 0.33 -0.26 0.42 17 6 -0.21 0.07 0.01 0.00 -0.00 -0.00 -0.14 0.05 0.01 18 6 0.26 -0.10 0.01 -0.00 0.00 -0.00 0.15 -0.04 -0.03 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.02 -0.01 -0.00 21 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.01 -0.01 0.03 22 6 -0.09 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 -0.04 23 6 0.05 -0.05 0.12 -0.00 0.00 -0.00 -0.04 -0.01 0.11 24 6 0.05 -0.00 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.10 25 6 -0.16 0.08 -0.02 0.00 -0.00 -0.00 -0.07 0.03 0.02 26 6 -0.01 0.00 0.01 -0.09 0.11 -0.12 -0.00 0.00 -0.01 27 6 0.00 -0.00 0.01 -0.07 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.15 -0.07 -0.07 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.05 0.07 -0.09 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.18 -0.09 -0.08 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.14 -0.07 -0.00 0.02 -0.01 0.01 -0.15 0.10 0.00 35 1 0.01 0.00 0.05 -0.06 -0.05 0.04 0.07 0.06 -0.37 36 1 0.14 -0.13 0.23 -0.00 0.00 -0.00 -0.02 -0.03 0.09 37 1 0.11 -0.11 0.23 -0.00 0.00 -0.00 -0.01 0.01 -0.06 38 1 0.36 -0.19 0.09 -0.00 0.00 -0.00 0.09 -0.04 -0.03 39 1 0.17 -0.15 0.29 -0.00 0.00 -0.00 0.10 -0.08 0.15 40 1 0.42 -0.22 0.09 -0.01 0.00 -0.00 0.16 -0.10 0.06 41 1 0.01 -0.00 -0.01 0.27 0.00 -0.43 -0.00 -0.00 -0.00 42 1 0.02 -0.01 0.00 0.30 -0.14 -0.15 0.00 0.00 -0.01 43 1 0.01 -0.00 -0.01 0.30 0.01 -0.52 0.01 -0.00 -0.01 44 1 -0.02 -0.03 0.02 0.01 0.02 0.09 0.02 0.03 -0.01 45 1 0.01 0.06 0.02 -0.08 -0.04 -0.01 -0.02 -0.10 -0.03 46 1 0.04 0.04 -0.05 -0.01 -0.00 0.01 -0.06 -0.05 0.12 47 1 -0.03 0.04 -0.03 0.01 -0.01 0.01 0.05 -0.07 0.08 48 1 0.01 -0.08 -0.02 0.00 0.02 0.00 -0.02 0.20 0.05 115 116 117 A A A Frequencies -- 1554.9636 1570.1097 1615.1724 Red. masses -- 4.1835 3.9843 7.2150 Frc consts -- 5.9598 5.7872 11.0898 IR Inten -- 82.8083 20.3208 0.3223 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.11 -0.09 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.01 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.14 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 -0.03 9 7 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.04 0.25 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.22 0.22 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.05 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.15 0.05 0.00 -0.06 0.02 0.02 18 6 0.00 -0.00 -0.00 0.25 -0.12 0.09 0.13 -0.03 -0.05 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.15 0.11 -0.15 -0.28 0.06 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.02 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.07 -0.01 -0.22 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.08 -0.07 0.22 -0.05 -0.26 24 6 0.00 0.00 -0.00 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.03 0.22 -0.08 -0.11 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.10 -0.49 0.31 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.19 -0.47 0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 -0.06 36 1 -0.00 -0.00 0.00 0.14 -0.10 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.00 -0.18 0.17 -0.42 0.22 -0.14 0.18 38 1 0.00 -0.00 -0.00 -0.35 0.19 -0.12 0.24 -0.16 0.19 39 1 0.00 -0.00 0.00 -0.10 0.13 -0.35 -0.20 0.14 -0.21 40 1 0.00 -0.00 0.00 -0.26 0.15 -0.11 -0.20 0.14 -0.20 41 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.09 0.13 -0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 45 1 0.12 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 118 119 120 A A A Frequencies -- 1657.1100 1671.5628 1685.8314 Red. masses -- 7.5915 6.0938 8.2104 Frc consts -- 12.2823 10.0320 13.7481 IR Inten -- 14.0605 169.0408 5.1492 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.04 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.02 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.15 -0.13 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.23 0.14 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.12 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.24 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.29 0.19 0.04 0.00 0.00 -0.00 0.01 0.10 -0.24 27 6 0.19 -0.07 -0.14 -0.00 -0.00 0.00 -0.12 -0.07 0.35 28 6 -0.25 0.18 -0.02 -0.00 0.00 -0.00 -0.04 0.16 -0.33 29 6 0.37 -0.23 -0.04 0.00 -0.00 0.00 0.01 -0.07 0.15 30 6 -0.20 0.09 0.11 0.00 0.00 -0.00 0.10 0.07 -0.33 31 6 0.19 -0.16 0.06 0.00 -0.00 0.00 0.05 -0.18 0.35 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 34 1 0.09 -0.04 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.02 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.14 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.01 -0.08 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.03 -0.09 0.28 0.00 0.00 -0.00 0.27 -0.05 -0.30 42 1 -0.42 0.26 0.06 -0.00 -0.00 0.00 -0.06 -0.04 0.18 43 1 -0.05 0.12 -0.20 -0.00 0.00 0.00 -0.24 0.06 0.27 44 1 0.01 0.02 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.03 45 1 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.02 46 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 48 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.8490 3060.9539 3097.0427 Red. masses -- 12.6691 1.0359 1.0606 Frc consts -- 39.9293 5.7184 5.9938 IR Inten -- 272.2900 42.3345 35.2306 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.37 0.26 -0.36 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.52 -0.36 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.54 0.30 -0.04 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.11 -0.28 0.72 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.11 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.48 0.30 -0.08 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.18 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3108.2463 3160.8264 3168.0597 Red. masses -- 1.0842 1.1029 1.1031 Frc consts -- 6.1715 6.4918 6.5231 IR Inten -- 7.3377 37.8640 22.3584 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.05 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.01 0.04 0.05 -0.07 -0.08 0.03 -0.03 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.75 -0.59 0.24 0.01 -0.01 0.00 0.09 -0.07 0.03 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.00 45 1 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.04 46 1 -0.07 0.05 -0.02 0.08 -0.04 0.01 0.64 -0.48 0.16 47 1 -0.04 -0.03 0.01 -0.57 -0.35 0.09 0.38 0.25 -0.07 48 1 0.01 0.02 -0.06 -0.02 -0.20 0.70 -0.03 -0.09 0.31 127 128 129 A A A Frequencies -- 3173.0012 3201.1483 3208.3687 Red. masses -- 1.1051 1.0876 1.0884 Frc consts -- 6.5554 6.5665 6.6011 IR Inten -- 8.1840 11.6431 5.4555 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.06 0.05 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.73 -0.29 -0.30 -0.06 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.13 -0.06 0.52 0.01 0.01 -0.05 39 1 0.00 -0.00 -0.00 0.07 -0.02 -0.03 0.74 -0.28 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.04 -0.12 -0.06 0.51 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.68 -0.38 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.08 -0.21 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.05 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3218.0156 3219.3745 3224.4510 Red. masses -- 1.0961 1.0888 1.0953 Frc consts -- 6.6875 6.6490 6.7094 IR Inten -- 20.4378 6.1630 6.4091 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 0.02 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.07 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.04 -0.04 0.02 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.46 0.18 0.19 -0.00 0.00 0.00 0.07 -0.03 -0.03 38 1 -0.19 -0.09 0.81 -0.00 -0.00 0.00 0.03 0.01 -0.11 39 1 -0.07 0.03 0.03 -0.00 0.00 0.00 -0.46 0.18 0.18 40 1 -0.03 -0.01 0.12 -0.00 -0.00 0.00 -0.19 -0.09 0.81 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.06 -0.22 0.61 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.52 0.48 -0.26 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3232.7757 3249.3184 3250.9749 Red. masses -- 1.0972 1.0947 1.0908 Frc consts -- 6.7560 6.8095 6.7927 IR Inten -- 4.3371 17.6677 6.8355 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.04 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.90 0.12 0.09 0.01 0.00 0.00 33 1 0.00 -0.00 0.00 0.35 -0.14 0.14 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.69 -0.62 0.37 42 1 -0.08 -0.25 0.71 0.00 0.00 -0.00 -0.00 -0.01 0.02 43 1 0.45 -0.41 0.22 -0.00 0.00 -0.00 -0.02 0.01 -0.01 44 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3254.8248 3276.5017 3635.5896 Red. masses -- 1.0997 1.0950 1.0668 Frc consts -- 6.8638 6.9259 8.3077 IR Inten -- 0.7533 3.7129 602.9650 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.07 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.40 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.79 -0.32 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.47 0.87 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.51 -0.12 0.85 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7465.93898******************** X 0.04889 0.98748 -0.15000 Y -0.54090 0.15243 0.82716 Z 0.83967 0.04069 0.54158 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01160 0.00334 0.00310 Rotational constants (GHZ): 0.24173 0.06969 0.06462 Zero-point vibrational energy 939925.8 (Joules/Mol) 224.64767 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.89 36.99 40.64 44.13 49.05 (Kelvin) 62.47 87.31 110.76 114.62 139.74 156.91 199.65 214.07 228.94 256.61 276.58 298.06 315.86 335.78 371.20 400.90 407.47 418.59 433.14 460.68 492.65 554.23 565.98 585.31 590.97 610.63 638.78 668.23 674.70 687.26 768.68 780.70 804.02 820.55 822.36 828.05 838.58 894.97 918.79 935.64 953.06 967.61 998.94 1002.70 1025.31 1038.17 1048.34 1096.10 1103.02 1120.22 1129.06 1136.35 1179.43 1201.55 1212.28 1232.98 1253.27 1259.25 1263.40 1291.91 1335.08 1340.83 1357.73 1388.74 1394.93 1408.92 1436.88 1457.86 1480.41 1490.69 1493.73 1533.08 1555.31 1599.62 1614.96 1628.09 1646.53 1673.03 1682.13 1702.99 1728.04 1743.49 1763.41 1775.21 1782.91 1794.14 1819.55 1874.80 1883.32 1898.49 1901.68 1942.18 1945.35 1975.45 1982.81 2000.61 2005.70 2016.06 2022.32 2077.17 2102.26 2103.87 2123.08 2126.73 2131.59 2150.91 2176.26 2201.18 2227.52 2237.25 2259.04 2323.87 2384.21 2405.01 2425.54 3327.67 4404.03 4455.95 4472.07 4547.72 4558.13 4565.24 4605.74 4616.13 4630.01 4631.96 4639.27 4651.24 4675.04 4677.43 4682.97 4714.16 5230.80 Zero-point correction= 0.357999 (Hartree/Particle) Thermal correction to Energy= 0.384483 Thermal correction to Enthalpy= 0.385427 Thermal correction to Gibbs Free Energy= 0.298010 Sum of electronic and zero-point Energies= -1794.931529 Sum of electronic and thermal Energies= -1794.905045 Sum of electronic and thermal Enthalpies= -1794.904101 Sum of electronic and thermal Free Energies= -1794.991518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.266 101.823 183.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.489 95.862 102.937 Vibration 1 0.593 1.986 7.178 Vibration 2 0.593 1.985 6.136 Vibration 3 0.593 1.984 5.949 Vibration 4 0.594 1.984 5.786 Vibration 5 0.594 1.983 5.576 Vibration 6 0.595 1.980 5.097 Vibration 7 0.597 1.973 4.435 Vibration 8 0.599 1.965 3.966 Vibration 9 0.600 1.963 3.899 Vibration 10 0.603 1.951 3.511 Vibration 11 0.606 1.942 3.286 Vibration 12 0.614 1.915 2.821 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.892 2.560 Vibration 15 0.629 1.869 2.346 Vibration 16 0.634 1.851 2.206 Vibration 17 0.641 1.830 2.069 Vibration 18 0.647 1.811 1.963 Vibration 19 0.654 1.790 1.853 Vibration 20 0.667 1.749 1.675 Vibration 21 0.679 1.713 1.542 Vibration 22 0.682 1.705 1.514 Vibration 23 0.687 1.691 1.469 Vibration 24 0.693 1.672 1.411 Vibration 25 0.706 1.635 1.309 Vibration 26 0.722 1.591 1.201 Vibration 27 0.754 1.502 1.019 Vibration 28 0.761 1.484 0.987 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.447 0.924 Vibration 31 0.786 1.417 0.877 Vibration 32 0.803 1.374 0.814 Vibration 33 0.822 1.329 0.753 Vibration 34 0.826 1.319 0.741 Vibration 35 0.834 1.300 0.716 Vibration 36 0.889 1.174 0.578 Vibration 37 0.898 1.156 0.560 Vibration 38 0.914 1.120 0.526 Vibration 39 0.926 1.095 0.504 Vibration 40 0.928 1.093 0.501 Vibration 41 0.932 1.084 0.494 Vibration 42 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.841402-137 -137.074996 -315.626844 Total V=0 0.391648D+28 27.592896 63.534991 Vib (Bot) 0.890515-153 -153.050359 -352.411475 Vib (Bot) 1 0.136198D+02 1.134172 2.611527 Vib (Bot) 2 0.805492D+01 0.906061 2.086284 Vib (Bot) 3 0.733005D+01 0.865107 1.991983 Vib (Bot) 4 0.675058D+01 0.829341 1.909628 Vib (Bot) 5 0.607172D+01 0.783311 1.803641 Vib (Bot) 6 0.476387D+01 0.677960 1.561060 Vib (Bot) 7 0.340257D+01 0.531807 1.224530 Vib (Bot) 8 0.267641D+01 0.427553 0.984478 Vib (Bot) 9 0.258529D+01 0.412510 0.949839 Vib (Bot) 10 0.211415D+01 0.325136 0.748652 Vib (Bot) 11 0.187843D+01 0.273795 0.630436 Vib (Bot) 12 0.146581D+01 0.166078 0.382408 Vib (Bot) 13 0.136331D+01 0.134596 0.309919 Vib (Bot) 14 0.127086D+01 0.104098 0.239695 Vib (Bot) 15 0.112680D+01 0.051847 0.119381 Vib (Bot) 16 0.104030D+01 0.017160 0.039512 Vib (Bot) 17 0.959816D+00 -0.017812 -0.041014 Vib (Bot) 18 0.901199D+00 -0.045179 -0.104029 Vib (Bot) 19 0.842698D+00 -0.074328 -0.171147 Vib (Bot) 20 0.753583D+00 -0.122869 -0.282916 Vib (Bot) 21 0.690492D+00 -0.160841 -0.370351 Vib (Bot) 22 0.677717D+00 -0.168952 -0.389025 Vib (Bot) 23 0.656967D+00 -0.182456 -0.420122 Vib (Bot) 24 0.631347D+00 -0.199732 -0.459899 Vib (Bot) 25 0.587036D+00 -0.231335 -0.532670 Vib (Bot) 26 0.541457D+00 -0.266436 -0.613492 Vib (Bot) 27 0.467657D+00 -0.330073 -0.760021 Vib (Bot) 28 0.455283D+00 -0.341718 -0.786836 Vib (Bot) 29 0.435931D+00 -0.360583 -0.830272 Vib (Bot) 30 0.430494D+00 -0.366033 -0.842822 Vib (Bot) 31 0.412329D+00 -0.384756 -0.885933 Vib (Bot) 32 0.388139D+00 -0.411012 -0.946391 Vib (Bot) 33 0.364874D+00 -0.437857 -1.008204 Vib (Bot) 34 0.360010D+00 -0.443686 -1.021624 Vib (Bot) 35 0.350827D+00 -0.454907 -1.047462 Vib (Bot) 36 0.298157D+00 -0.525555 -1.210136 Vib (Bot) 37 0.291264D+00 -0.535714 -1.233526 Vib (Bot) 38 0.278442D+00 -0.555266 -1.278547 Vib (Bot) 39 0.269781D+00 -0.568989 -1.310145 Vib (Bot) 40 0.268852D+00 -0.570487 -1.313596 Vib (Bot) 41 0.265955D+00 -0.575193 -1.324430 Vib (Bot) 42 0.260704D+00 -0.583852 -1.344370 Vib (V=0) 0.414509D+12 11.617534 26.750360 Vib (V=0) 1 0.141290D+02 1.150112 2.648230 Vib (V=0) 2 0.857043D+01 0.933002 2.148318 Vib (V=0) 3 0.784709D+01 0.894708 2.060142 Vib (V=0) 4 0.726907D+01 0.861479 1.983628 Vib (V=0) 5 0.659227D+01 0.819035 1.885898 Vib (V=0) 6 0.529004D+01 0.723459 1.665825 Vib (V=0) 7 0.393911D+01 0.595398 1.370954 Vib (V=0) 8 0.322272D+01 0.508222 1.170225 Vib (V=0) 9 0.313320D+01 0.495988 1.142055 Vib (V=0) 10 0.267247D+01 0.426913 0.983003 Vib (V=0) 11 0.244384D+01 0.388072 0.893569 Vib (V=0) 12 0.204874D+01 0.311487 0.717226 Vib (V=0) 13 0.195211D+01 0.290504 0.668911 Vib (V=0) 14 0.186568D+01 0.270838 0.623627 Vib (V=0) 15 0.173275D+01 0.238736 0.549711 Vib (V=0) 16 0.165422D+01 0.218594 0.503332 Vib (V=0) 17 0.158224D+01 0.199273 0.458842 Vib (V=0) 18 0.153061D+01 0.184865 0.425667 Vib (V=0) 19 0.147987D+01 0.170223 0.391952 Vib (V=0) 20 0.140437D+01 0.147482 0.339590 Vib (V=0) 21 0.135251D+01 0.131142 0.301965 Vib (V=0) 22 0.134220D+01 0.127817 0.294310 Vib (V=0) 23 0.132559D+01 0.122411 0.281861 Vib (V=0) 24 0.130536D+01 0.115729 0.266476 Vib (V=0) 25 0.127111D+01 0.104183 0.239891 Vib (V=0) 26 0.123700D+01 0.092371 0.212693 Vib (V=0) 27 0.118462D+01 0.073579 0.169421 Vib (V=0) 28 0.117623D+01 0.070491 0.162312 Vib (V=0) 29 0.116335D+01 0.065711 0.151305 Vib (V=0) 30 0.115979D+01 0.064380 0.148240 Vib (V=0) 31 0.114809D+01 0.059974 0.138096 Vib (V=0) 32 0.113297D+01 0.054219 0.124843 Vib (V=0) 33 0.111898D+01 0.048821 0.112415 Vib (V=0) 34 0.111612D+01 0.047712 0.109861 Vib (V=0) 35 0.111080D+01 0.045637 0.105083 Vib (V=0) 36 0.108215D+01 0.034287 0.078949 Vib (V=0) 37 0.107865D+01 0.032880 0.075709 Vib (V=0) 38 0.107230D+01 0.030317 0.069808 Vib (V=0) 39 0.106814D+01 0.028628 0.065918 Vib (V=0) 40 0.106770D+01 0.028448 0.065505 Vib (V=0) 41 0.106633D+01 0.027892 0.064225 Vib (V=0) 42 0.106389D+01 0.026895 0.061928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263038D+08 7.420019 17.085225 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 0.000000676 0.000001912 2 9 -0.000000921 0.000000683 0.000001438 3 9 -0.000003151 -0.000000086 -0.000001191 4 8 -0.000000653 -0.000000106 -0.000000541 5 7 0.000000367 -0.000000087 -0.000000290 6 7 0.000000507 -0.000000436 -0.000001050 7 7 0.000000184 -0.000000362 -0.000000795 8 7 0.000000319 0.000000122 0.000000426 9 7 0.000002976 -0.000001233 -0.000002252 10 6 0.000000487 -0.000000629 -0.000001340 11 6 0.000000073 -0.000000082 -0.000000123 12 6 0.000000285 0.000000116 0.000000310 13 6 -0.000000605 0.000000122 0.000000207 14 6 -0.000000674 0.000000462 0.000000952 15 6 -0.000001539 0.000000501 0.000000875 16 6 0.000000064 0.000000373 0.000000981 17 6 0.000001358 0.000000376 0.000001442 18 6 0.000001095 0.000000094 0.000000635 19 6 0.000002574 -0.000001011 -0.000001823 20 6 0.000001476 -0.000000167 0.000000011 21 6 0.000002252 -0.000000200 0.000000176 22 6 0.000002642 -0.000000462 -0.000000410 23 6 0.000002283 -0.000000736 -0.000001152 24 6 0.000001446 -0.000000697 -0.000001367 25 6 0.000001081 -0.000000427 -0.000000789 26 6 -0.000001348 0.000000242 0.000000154 27 6 -0.000001943 0.000000037 -0.000000492 28 6 -0.000002592 0.000000107 -0.000000532 29 6 -0.000002736 0.000000366 0.000000102 30 6 -0.000002161 0.000000559 0.000000787 31 6 -0.000001482 0.000000496 0.000000793 32 1 0.000000539 -0.000000827 -0.000001982 33 1 0.000000046 0.000000173 0.000000476 34 1 -0.000000228 -0.000000159 -0.000000454 35 1 -0.000000682 0.000000655 0.000001515 36 1 0.000001865 0.000000455 0.000001759 37 1 0.000002594 -0.000000007 0.000000765 38 1 0.000003242 -0.000000484 -0.000000258 39 1 0.000001143 -0.000000897 -0.000001978 40 1 0.000000469 -0.000000414 -0.000000916 41 1 -0.000001849 -0.000000172 -0.000000999 42 1 -0.000003267 0.000000411 0.000000057 43 1 -0.000002218 0.000000758 0.000001283 44 1 0.000000405 0.000000305 0.000000931 45 1 0.000000804 -0.000000022 0.000000196 46 1 -0.000001557 0.000000305 0.000000303 47 1 -0.000001573 0.000000721 0.000001379 48 1 -0.000002093 0.000000588 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000056 RMS 0.000000016 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00173 0.00219 0.00294 0.00323 0.00597 Eigenvalues --- 0.00696 0.00789 0.00908 0.01358 0.01456 Eigenvalues --- 0.01498 0.01552 0.01684 0.01721 0.01797 Eigenvalues --- 0.01812 0.01948 0.01996 0.02210 0.02266 Eigenvalues --- 0.02273 0.02347 0.02370 0.02484 0.02529 Eigenvalues --- 0.02606 0.02661 0.02794 0.02823 0.03288 Eigenvalues --- 0.03634 0.03850 0.03861 0.04214 0.04234 Eigenvalues --- 0.04377 0.04541 0.04659 0.04806 0.05101 Eigenvalues --- 0.05565 0.05693 0.06303 0.06735 0.07132 Eigenvalues --- 0.07753 0.08006 0.08097 0.08285 0.09378 Eigenvalues --- 0.10151 0.10755 0.10781 0.11216 0.11434 Eigenvalues --- 0.11494 0.11756 0.11773 0.11928 0.12227 Eigenvalues --- 0.12666 0.13293 0.14611 0.15319 0.15537 Eigenvalues --- 0.16297 0.17135 0.17242 0.17691 0.18142 Eigenvalues --- 0.18286 0.18708 0.19150 0.19326 0.19573 Eigenvalues --- 0.19639 0.20339 0.20732 0.21420 0.21861 Eigenvalues --- 0.22443 0.22699 0.23244 0.23272 0.24332 Eigenvalues --- 0.26372 0.27260 0.28180 0.28498 0.29693 Eigenvalues --- 0.30216 0.31067 0.31484 0.33404 0.34121 Eigenvalues --- 0.34416 0.34726 0.34777 0.34822 0.34945 Eigenvalues --- 0.35021 0.35150 0.35283 0.36228 0.36279 Eigenvalues --- 0.36362 0.36660 0.36723 0.36866 0.37047 Eigenvalues --- 0.37084 0.37177 0.37612 0.37883 0.38423 Eigenvalues --- 0.38555 0.40622 0.41161 0.41425 0.41591 Eigenvalues --- 0.43250 0.43948 0.44814 0.46376 0.46959 Eigenvalues --- 0.47261 0.47795 0.48084 0.48265 0.48490 Eigenvalues --- 0.48895 0.51840 0.52521 0.52665 0.53614 Eigenvalues --- 0.57021 0.60482 1.20172 Angle between quadratic step and forces= 76.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 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 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23570 0.00000 0.00000 0.00000 0.00000 3.23570 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54778 0.00000 0.00000 0.00000 0.00000 2.54778 R5 2.66552 -0.00000 0.00000 -0.00000 -0.00000 2.66552 R6 1.84126 0.00000 0.00000 -0.00000 -0.00000 1.84126 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54955 -0.00000 0.00000 -0.00000 -0.00000 2.54955 R9 2.73287 -0.00000 0.00000 -0.00000 -0.00000 2.73287 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50085 0.00000 0.00000 0.00000 0.00000 2.50085 R13 2.47052 0.00000 0.00000 -0.00000 -0.00000 2.47052 R14 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R15 2.20971 0.00000 0.00000 0.00000 0.00000 2.20971 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R19 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83526 0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76578 -0.00000 0.00000 -0.00000 -0.00000 2.76578 R32 2.69027 -0.00000 0.00000 -0.00000 -0.00000 2.69027 R33 2.65383 -0.00000 0.00000 -0.00000 -0.00000 2.65383 R34 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65434 0.00000 0.00000 0.00000 0.00000 2.65434 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65185 0.00000 0.00000 0.00000 0.00000 2.65185 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85413 0.00000 0.00000 0.00000 0.00000 1.85413 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.77512 0.00000 0.00000 0.00000 0.00000 1.77512 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A9 2.02280 -0.00000 0.00000 -0.00000 -0.00000 2.02279 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A14 2.21484 0.00000 0.00000 0.00000 0.00000 2.21484 A15 1.96936 0.00000 0.00000 0.00000 0.00000 1.96936 A16 1.87560 -0.00000 0.00000 -0.00000 -0.00000 1.87560 A17 1.88741 -0.00000 0.00000 0.00000 0.00000 1.88741 A18 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A19 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A20 1.89108 0.00000 0.00000 -0.00000 -0.00000 1.89108 A21 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A23 1.86504 -0.00000 0.00000 -0.00000 -0.00000 1.86504 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92792 0.00000 0.00000 0.00000 0.00000 1.92792 A26 1.92657 -0.00000 0.00000 -0.00000 -0.00000 1.92657 A27 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A28 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92355 -0.00000 0.00000 -0.00000 -0.00000 1.92355 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92568 0.00000 0.00000 0.00000 0.00000 1.92568 A34 1.93208 0.00000 0.00000 0.00000 0.00000 1.93208 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A38 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98744 -0.00000 0.00000 -0.00000 -0.00000 1.98744 A40 2.14162 -0.00000 0.00000 0.00000 0.00000 2.14162 A41 2.15411 0.00000 0.00000 0.00000 0.00000 2.15411 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A44 2.24937 -0.00000 0.00000 -0.00000 -0.00000 2.24937 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 A51 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A52 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A56 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A59 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08914 A60 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A61 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 -0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A66 2.10606 -0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 A69 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A71 2.10102 -0.00000 0.00000 -0.00000 -0.00000 2.10102 A72 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13932 -0.00000 0.00000 -0.00000 -0.00000 2.13932 A75 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.12012 -0.00000 0.00000 -0.00000 -0.00000 2.12012 A78 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 A79 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 -0.00000 0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D2 3.13698 -0.00000 0.00000 0.00000 0.00000 3.13698 D3 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D4 -3.12171 0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23517 -0.00000 0.00000 0.00000 0.00000 1.23517 D6 -0.86150 0.00000 0.00000 0.00000 0.00000 -0.86150 D7 -2.95682 0.00000 0.00000 0.00000 0.00000 -2.95682 D8 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D9 3.04158 -0.00000 0.00000 0.00000 0.00000 3.04158 D10 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01250 D11 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D12 -3.03461 -0.00000 0.00000 -0.00000 -0.00000 -3.03461 D13 0.12505 -0.00000 0.00000 -0.00000 -0.00000 0.12505 D14 -1.34124 -0.00000 0.00000 0.00000 0.00000 -1.34124 D15 2.80522 -0.00000 0.00000 0.00000 0.00000 2.80522 D16 0.76722 0.00000 0.00000 0.00000 0.00000 0.76722 D17 1.66816 0.00000 0.00000 0.00000 0.00000 1.66816 D18 -0.46856 -0.00000 0.00000 0.00000 0.00000 -0.46856 D19 -2.50656 0.00000 0.00000 0.00000 0.00000 -2.50656 D20 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D21 3.12649 -0.00000 0.00000 -0.00000 -0.00000 3.12649 D22 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D23 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D24 0.00856 0.00000 0.00000 -0.00000 -0.00000 0.00856 D25 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D26 -0.00516 0.00000 0.00000 0.00000 0.00000 -0.00516 D27 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D28 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D29 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D30 1.22752 0.00000 0.00000 0.00000 0.00000 1.22752 D31 -2.94406 0.00000 0.00000 0.00000 0.00000 -2.94406 D32 -0.82489 0.00000 0.00000 0.00000 0.00000 -0.82489 D33 -2.95181 -0.00000 0.00000 0.00000 0.00000 -2.95181 D34 -0.84020 0.00000 0.00000 0.00000 0.00000 -0.84020 D35 1.27896 0.00000 0.00000 0.00000 0.00000 1.27896 D36 -0.87108 -0.00000 0.00000 0.00000 0.00000 -0.87108 D37 1.24053 0.00000 0.00000 0.00000 0.00000 1.24053 D38 -2.92349 0.00000 0.00000 0.00000 0.00000 -2.92349 D39 -0.99613 0.00000 0.00000 0.00000 0.00000 -0.99613 D40 1.14326 0.00000 0.00000 0.00000 0.00000 1.14326 D41 -3.08191 0.00000 0.00000 0.00000 0.00000 -3.08191 D42 -3.10146 0.00000 0.00000 0.00000 0.00000 -3.10146 D43 -0.96206 0.00000 0.00000 0.00000 0.00000 -0.96206 D44 1.09595 0.00000 0.00000 0.00000 0.00000 1.09595 D45 1.06174 -0.00000 0.00000 0.00000 0.00000 1.06174 D46 -3.08205 0.00000 0.00000 0.00000 0.00000 -3.08205 D47 -1.02404 -0.00000 0.00000 0.00000 0.00000 -1.02404 D48 0.02238 0.00000 0.00000 0.00000 0.00000 0.02238 D49 -3.09520 0.00000 0.00000 0.00000 0.00000 -3.09520 D50 2.10598 -0.00000 0.00000 0.00000 0.00000 2.10598 D51 -1.01160 -0.00000 0.00000 0.00000 0.00000 -1.01160 D52 -2.07282 -0.00000 0.00000 0.00000 0.00000 -2.07282 D53 1.09278 -0.00000 0.00000 0.00000 0.00000 1.09278 D54 1.02195 0.00000 0.00000 0.00000 0.00000 1.02195 D55 3.11830 0.00000 0.00000 0.00000 0.00000 3.11830 D56 -1.07091 0.00000 0.00000 0.00000 0.00000 -1.07090 D57 -1.11825 -0.00000 0.00000 0.00000 0.00000 -1.11825 D58 0.97809 -0.00000 0.00000 0.00000 0.00000 0.97809 D59 3.07207 -0.00000 0.00000 0.00000 0.00000 3.07207 D60 3.09276 0.00000 0.00000 0.00000 0.00000 3.09276 D61 -1.09409 0.00000 0.00000 0.00000 0.00000 -1.09409 D62 0.99990 0.00000 0.00000 0.00000 0.00000 0.99990 D63 2.28004 -0.00000 0.00000 -0.00000 -0.00000 2.28003 D64 -0.86691 -0.00000 0.00000 -0.00000 -0.00000 -0.86691 D65 -1.85370 0.00000 0.00000 -0.00000 -0.00000 -1.85370 D66 1.28254 0.00000 0.00000 -0.00000 -0.00000 1.28254 D67 0.22791 -0.00000 0.00000 -0.00000 -0.00000 0.22791 D68 -2.91903 -0.00000 0.00000 -0.00000 -0.00000 -2.91903 D69 -0.00863 -0.00000 0.00000 -0.00000 -0.00000 -0.00863 D70 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D71 3.11610 0.00000 0.00000 -0.00000 -0.00000 3.11610 D72 -0.01790 0.00000 0.00000 -0.00000 -0.00000 -0.01790 D73 3.00609 -0.00000 0.00000 -0.00000 -0.00000 3.00609 D74 -0.13556 -0.00000 0.00000 -0.00000 -0.00000 -0.13556 D75 -0.14348 -0.00000 0.00000 -0.00000 -0.00000 -0.14348 D76 2.99806 -0.00000 0.00000 -0.00000 -0.00000 2.99806 D77 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D78 -0.01538 -0.00000 0.00000 -0.00000 -0.00000 -0.01538 D79 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D80 3.12627 0.00000 0.00000 -0.00000 -0.00000 3.12627 D81 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D82 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D83 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D84 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D87 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D88 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D89 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D92 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D93 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D94 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D95 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01465 -0.00000 0.00000 -0.00000 -0.00000 0.01465 D103 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D104 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D105 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00857 D106 3.12420 0.00000 0.00000 0.00000 0.00000 3.12420 D107 -3.10986 -0.00000 0.00000 -0.00000 -0.00000 -3.10986 D108 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00268 0.00000 0.00000 -0.00000 -0.00000 0.00268 D112 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D113 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D114 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00397 D118 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11510 0.00000 0.00000 0.00000 0.00000 3.11510 D122 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D123 -0.02150 0.00000 0.00000 0.00000 0.00000 -0.02150 D124 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13744 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.496411D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3482 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4105 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3588 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3492 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4462 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3268 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3234 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3073 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0918 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5004 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0944 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0926 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4636 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4236 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4043 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4037 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4046 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3848 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0839 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3793 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2337 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7402 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6603 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.244 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7069 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9332 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9483 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.8976 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1019 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9978 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7177 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3723 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9007 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8357 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4642 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1408 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7885 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1294 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3508 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.787 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3743 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8591 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9613 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4618 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3843 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1961 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2916 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6904 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2112 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1241 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.238 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3334 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7001 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.668 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4954 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3522 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2127 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8718 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.706 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4216 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7043 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4093 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8795 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0941 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.67 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2345 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2152 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1461 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6387 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9654 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1562 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8753 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8751 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3228 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8014 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.112 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1889 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6989 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8861 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7905 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3233 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9354 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2169 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8468 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6685 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3352 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9828 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8771 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7433 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3795 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5447 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8811 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5742 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1311 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3947 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4738 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1703 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.469 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3601 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9953 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7255 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2633 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.988 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0067 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0157 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7359 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2675 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8607 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.7702 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.3605 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.4131 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5841 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2697 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.716 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6809 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8703 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1648 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.8476 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.7275 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.9587 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.5783 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.8466 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.6154 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.292 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1349 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1141 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.529 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4907 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3975 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2959 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9862 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5133 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8905 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3317 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.6822 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.2628 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1262 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1401 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2793 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.9092 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.077 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.5037 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0742 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5042 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5804 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.7003 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.1219 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.7935 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8332 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5884 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.673 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.2825 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.342 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.664 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9606 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.7636 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.6119 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5537 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6653 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3583 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0711 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0405 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0169 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2019 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6865 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2899 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6363 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6703 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2091 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4843 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0584 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2481 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4947 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9402 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5394 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0256 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2361 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.767 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2209 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.776 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7647 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.881 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2323 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.122 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8435 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.193 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1535 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.804 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.157 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8535 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.2055 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4911 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8935 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0001 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1954 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6981 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9709 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1407 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0775 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9659 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0009 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6492 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8869 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2386 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0306 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8392 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3347 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5351 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4907 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0037 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1817 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3313 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9775 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0692 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1535 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7998 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7329 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0133 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2202 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9664 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2276 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4798 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.971 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2635 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4819 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0487 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2317 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.438930D+01 0.111565D+02 0.372141D+02 x -0.428960D+01 -0.109031D+02 -0.363688D+02 y 0.347371D+00 0.882930D+00 0.294514D+01 z -0.862910D+00 -0.219330D+01 -0.731605D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.382067D+03 0.566165D+02 0.629944D+02 aniso 0.300138D+03 0.444759D+02 0.494861D+02 xx 0.420486D+03 0.623096D+02 0.693288D+02 yx -0.918094D+02 -0.136048D+02 -0.151373D+02 yy 0.284930D+03 0.422222D+02 0.469786D+02 zx 0.379012D+02 0.561638D+01 0.624907D+01 zy -0.113940D+03 -0.168842D+02 -0.187862D+02 zz 0.440786D+03 0.653177D+02 0.726758D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.55512888 -15.92109207 4.04844756 9 -4.88371860 -20.81502484 3.83340684 9 2.15619915 -17.82539333 -3.00142856 8 -6.79088781 -16.45626223 -2.60229325 7 -7.35102725 -22.09854400 -2.16107568 7 -7.52876086 -21.87160397 -4.71266083 7 -5.14774333 -25.29287659 -3.64683946 7 -11.34299456 -14.65457565 -0.47407415 7 -20.48979589 -9.68161958 -10.45498627 6 -6.18114127 -23.83652732 -5.49326327 6 -5.91971269 -24.12521388 -1.57442571 6 -8.36415796 -20.19872680 -0.47797538 6 -6.67274944 -17.80959718 -0.30892815 6 -7.61201212 -16.12465301 1.92946576 6 -6.07607138 -13.68673034 2.11704892 6 -10.36613260 -15.52595072 1.62114377 6 -14.88301457 -14.84161604 2.07729066 6 -13.91057477 -14.26265641 -0.26247252 6 -19.37122876 -10.46330867 -8.71699678 6 -15.33058321 -13.29285097 -2.42870812 6 -17.98063948 -13.15759300 -2.38700310 6 -19.31260493 -12.23067435 -4.43667849 6 -18.00987681 -11.41484539 -6.60067009 6 -15.36213657 -11.54621820 -6.66780025 6 -14.04988677 -12.47491906 -4.60290055 6 -3.92597165 -18.54986760 0.08061064 6 -2.07838265 -17.82729728 -1.65753427 6 0.41296819 -18.55213159 -1.29139948 6 1.17606362 -19.99309417 0.75968164 6 -0.64841745 -20.73560655 2.50001237 6 -3.13549632 -20.00834642 2.12983838 1 -5.95402030 -24.23680985 -7.48453350 1 -5.53394309 -24.67045063 0.35771153 1 -8.47549018 -15.71685886 -2.67744945 1 -7.37687165 -17.20959229 3.67447371 1 -16.80481549 -14.66902107 2.74490600 1 -19.01949718 -13.80255410 -0.74025484 1 -21.35963635 -12.13918510 -4.38496702 1 -14.35310898 -10.91592335 -8.33725930 1 -12.00303865 -12.56587208 -4.65192772 1 -2.60094133 -16.70643859 -3.28715751 1 3.14200431 -20.52298224 0.97968910 1 -0.16794815 -21.87651078 4.13196742 1 -8.58665636 -21.07128705 1.37841957 1 -10.23248124 -19.65740172 -1.16989401 1 -6.20913675 -12.61763268 0.35575017 1 -6.77329192 -12.50178932 3.65651959 1 -4.08527122 -14.10503869 2.47510240 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.438930D+01 0.111565D+02 0.372141D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.438930D+01 0.111565D+02 0.372141D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.382067D+03 0.566165D+02 0.629944D+02 aniso 0.300138D+03 0.444759D+02 0.494861D+02 xx 0.436356D+03 0.646612D+02 0.719453D+02 yx -0.792954D+02 -0.117504D+02 -0.130740D+02 yy 0.257114D+03 0.381003D+02 0.423923D+02 zx 0.524951D+02 0.777897D+01 0.865527D+01 zy -0.959531D+02 -0.142188D+02 -0.158205D+02 zz 0.452733D+03 0.670881D+02 0.746455D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.890045069,8.121093564 9,6.7385705216\F,-1.7921162736,10.9506816362,2.9985696835\F,2.39219536 68,9.3314712747,-0.0563316931\O,1.183376544,8.3214416182,4.4718591768\ N,1.0883606918,11.2908994429,4.9519331719\N,2.3811872176,11.0584987299 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